MM GB PB MS 1 BOND = 681.3355 ANGLE = 2001.5420 DIHED = 2115.1879 VDWAALS = 708.1172 EEL = -15109.1407 EGB = -3058.1918 1-4 VDW = 822.3093 1-4 EEL = 4081.3356 RESTRAINT = 0.0000 corrected reaction field energy: -4681.342260 surface area = 11637.565 ECAVITY = 11637.565 EDISPER = 0.0000 2 BOND = 678.4954 ANGLE = 1949.6695 DIHED = 2128.7590 VDWAALS = 610.4769 EEL = -15074.7931 EGB = -3092.0950 1-4 VDW = 820.4364 1-4 EEL = 4160.3838 RESTRAINT = 0.0000 corrected reaction field energy: -4702.263937 surface area = 11784.044 ECAVITY = 11784.044 EDISPER = 0.0000 3 BOND = 699.9441 ANGLE = 1945.4889 DIHED = 2129.3389 VDWAALS = 1806.0130 EEL = -15006.9406 EGB = -3150.8538 1-4 VDW = 840.8191 1-4 EEL = 4138.0845 RESTRAINT = 0.0000 corrected reaction field energy: -4846.435801 surface area = 11843.047 ECAVITY = 11843.047 EDISPER = 0.0000 4 BOND = 661.9991 ANGLE = 1911.4842 DIHED = 2117.1658 VDWAALS = 213.3653 EEL = -14940.9970 EGB = -3274.7869 1-4 VDW = 832.5769 1-4 EEL = 4208.3350 RESTRAINT = 0.0000 corrected reaction field energy: -5022.908104 surface area = 12168.631 ECAVITY = 12168.631 EDISPER = 0.0000 5 BOND = 710.7233 ANGLE = 1926.0508 DIHED = 2111.0330 VDWAALS = 902.9459 EEL = -14923.1502 EGB = -3253.7944 1-4 VDW = 832.2137 1-4 EEL = 4167.9870 RESTRAINT = 0.0000 corrected reaction field energy: -4993.543610 surface area = 12219.738 ECAVITY = 12219.738 EDISPER = 0.0000 6 BOND = 723.7000 ANGLE = 1976.6081 DIHED = 2088.7523 VDWAALS = 668.7349 EEL = -14959.0197 EGB = -3220.5039 1-4 VDW = 846.6718 1-4 EEL = 4119.3464 RESTRAINT = 0.0000 corrected reaction field energy: -4940.175551 surface area = 12244.237 ECAVITY = 12244.237 EDISPER = 0.0000 7 BOND = 709.2543 ANGLE = 1995.1558 DIHED = 2106.9197 VDWAALS = 635.1406 EEL = -14807.5824 EGB = -3301.4323 1-4 VDW = 840.2987 1-4 EEL = 4102.9493 RESTRAINT = 0.0000 corrected reaction field energy: -5056.895765 surface area = 12123.530 ECAVITY = 12123.530 EDISPER = 0.0000 8 BOND = 714.7508 ANGLE = 1990.3338 DIHED = 2143.4097 VDWAALS = 646.1528 EEL = -14872.4742 EGB = -3318.2210 1-4 VDW = 805.7679 1-4 EEL = 4187.3096 RESTRAINT = 0.0000 corrected reaction field energy: -5122.707122 surface area = 12324.925 ECAVITY = 12324.925 EDISPER = 0.0000 9 BOND = 724.4366 ANGLE = 1901.6277 DIHED = 2091.2246 VDWAALS = 968.6151 EEL = -14887.1945 EGB = -3315.5566 1-4 VDW = 844.8373 1-4 EEL = 4163.2684 RESTRAINT = 0.0000 corrected reaction field energy: -5161.137285 surface area = 12447.394 ECAVITY = 12447.394 EDISPER = 0.0000 10 BOND = 707.3218 ANGLE = 1928.7278 DIHED = 2097.2476 VDWAALS = 1099.4184 EEL = -14851.9786 EGB = -3352.9043 1-4 VDW = 835.2129 1-4 EEL = 4149.8880 RESTRAINT = 0.0000 corrected reaction field energy: -5200.305544 surface area = 12409.783 ECAVITY = 12409.783 EDISPER = 0.0000 11 BOND = 715.3873 ANGLE = 1918.5387 DIHED = 2107.6655 VDWAALS = 715.8713 EEL = -14748.6175 EGB = -3405.6377 1-4 VDW = 828.2414 1-4 EEL = 4112.3367 RESTRAINT = 0.0000 corrected reaction field energy: -5224.504872 surface area = 12381.713 ECAVITY = 12381.713 EDISPER = 0.0000 12 BOND = 690.4469 ANGLE = 1924.2096 DIHED = 2086.2509 VDWAALS = 1090.4417 EEL = -14802.8986 EGB = -3370.9032 1-4 VDW = 824.4233 1-4 EEL = 4145.8001 RESTRAINT = 0.0000 corrected reaction field energy: -5218.110274 surface area = 12339.557 ECAVITY = 12339.557 EDISPER = 0.0000 13 BOND = 688.1533 ANGLE = 2038.1197 DIHED = 2122.3236 VDWAALS = 1114.4291 EEL = -14684.6043 EGB = -3471.3998 1-4 VDW = 836.8542 1-4 EEL = 4114.9936 RESTRAINT = 0.0000 corrected reaction field energy: -5368.528781 surface area = 12717.989 ECAVITY = 12717.989 EDISPER = 0.0000 14 BOND = 678.6982 ANGLE = 1948.1957 DIHED = 2094.5480 VDWAALS = 1455.0864 EEL = -14705.0415 EGB = -3451.1618 1-4 VDW = 828.0633 1-4 EEL = 4147.2068 RESTRAINT = 0.0000 corrected reaction field energy: -5366.234476 surface area = 12639.997 ECAVITY = 12639.997 EDISPER = 0.0000 15 BOND = 715.5679 ANGLE = 1946.7606 DIHED = 2121.6521 VDWAALS = 557.3044 EEL = -14724.4171 EGB = -3469.3725 1-4 VDW = 845.8970 1-4 EEL = 4158.6396 RESTRAINT = 0.0000 corrected reaction field energy: -5369.727181 surface area = 12643.767 ECAVITY = 12643.767 EDISPER = 0.0000 16 BOND = 695.2249 ANGLE = 1907.4842 DIHED = 2113.4286 VDWAALS = 151.1547 EEL = -14784.1311 EGB = -3409.9345 1-4 VDW = 832.6400 1-4 EEL = 4133.8281 RESTRAINT = 0.0000 corrected reaction field energy: -5290.817968 surface area = 12572.497 ECAVITY = 12572.497 EDISPER = 0.0000 17 BOND = 709.6046 ANGLE = 1918.3155 DIHED = 2082.7519 VDWAALS = 481.7156 EEL = -14773.5289 EGB = -3394.8666 1-4 VDW = 829.8308 1-4 EEL = 4116.2731 RESTRAINT = 0.0000 corrected reaction field energy: -5244.595688 surface area = 12696.583 ECAVITY = 12696.583 EDISPER = 0.0000 18 BOND = 738.0243 ANGLE = 1958.7706 DIHED = 2111.6756 VDWAALS = 1658.3747 EEL = -14597.1453 EGB = -3480.7172 1-4 VDW = 808.5299 1-4 EEL = 4095.4808 RESTRAINT = 0.0000 corrected reaction field energy: -5399.940821 surface area = 12627.803 ECAVITY = 12627.803 EDISPER = 0.0000 19 BOND = 722.0321 ANGLE = 1883.8137 DIHED = 2076.6611 VDWAALS = 817.1905 EEL = -14669.5019 EGB = -3490.8561 1-4 VDW = 835.2280 1-4 EEL = 4126.7627 RESTRAINT = 0.0000 corrected reaction field energy: -5457.530624 surface area = 12898.106 ECAVITY = 12898.106 EDISPER = 0.0000 20 BOND = 722.7335 ANGLE = 1933.4952 DIHED = 2126.0461 VDWAALS = 500.5930 EEL = -14657.7803 EGB = -3508.9792 1-4 VDW = 821.9200 1-4 EEL = 4106.7156 RESTRAINT = 0.0000 corrected reaction field energy: -5460.011970 surface area = 13010.286 ECAVITY = 13010.286 EDISPER = 0.0000 21 BOND = 717.8279 ANGLE = 1990.5807 DIHED = 2118.1409 VDWAALS = 472.0101 EEL = -14651.8902 EGB = -3529.0948 1-4 VDW = 835.4559 1-4 EEL = 4138.7842 RESTRAINT = 0.0000 corrected reaction field energy: -5494.636910 surface area = 12975.364 ECAVITY = 12975.364 EDISPER = 0.0000 22 BOND = 681.2517 ANGLE = 1992.9116 DIHED = 2076.8876 VDWAALS = 740.1024 EEL = -14481.4000 EGB = -3664.7553 1-4 VDW = 814.6787 1-4 EEL = 4153.3643 RESTRAINT = 0.0000 corrected reaction field energy: -5680.176391 surface area = 13125.323 ECAVITY = 13125.323 EDISPER = 0.0000 23 BOND = 739.9069 ANGLE = 1898.6630 DIHED = 2089.7308 VDWAALS = -11.7380 EEL = -14527.9400 EGB = -3648.3340 1-4 VDW = 819.4774 1-4 EEL = 4151.3123 RESTRAINT = 0.0000 corrected reaction field energy: -5698.603135 surface area = 13289.465 ECAVITY = 13289.465 EDISPER = 0.0000 24 BOND = 727.2610 ANGLE = 1919.4336 DIHED = 2110.4817 VDWAALS = 351.6377 EEL = -14660.5738 EGB = -3543.2046 1-4 VDW = 846.2981 1-4 EEL = 4180.9619 RESTRAINT = 0.0000 corrected reaction field energy: -5539.513841 surface area = 13110.947 ECAVITY = 13110.947 EDISPER = 0.0000 25 BOND = 717.3205 ANGLE = 1902.3135 DIHED = 2102.7540 VDWAALS = 851.6900 EEL = -14652.8096 EGB = -3569.6913 1-4 VDW = 850.4132 1-4 EEL = 4131.9923 RESTRAINT = 0.0000 corrected reaction field energy: -5575.922626 surface area = 13179.319 ECAVITY = 13179.319 EDISPER = 0.0000 26 BOND = 696.3134 ANGLE = 1986.1793 DIHED = 2063.8202 VDWAALS = 683.4609 EEL = -14569.5689 EGB = -3585.3974 1-4 VDW = 832.7357 1-4 EEL = 4090.6479 RESTRAINT = 0.0000 corrected reaction field energy: -5554.376921 surface area = 13216.385 ECAVITY = 13216.385 EDISPER = 0.0000 27 BOND = 689.2947 ANGLE = 1945.6883 DIHED = 2091.5300 VDWAALS = 515.9857 EEL = -14629.1055 EGB = -3545.8848 1-4 VDW = 839.5478 1-4 EEL = 4131.0938 RESTRAINT = 0.0000 corrected reaction field energy: -5541.676631 surface area = 13183.757 ECAVITY = 13183.757 EDISPER = 0.0000 28 BOND = 687.3648 ANGLE = 1978.3780 DIHED = 2101.2117 VDWAALS = 597.3107 EEL = -14528.5680 EGB = -3625.3696 1-4 VDW = 842.1631 1-4 EEL = 4118.0165 RESTRAINT = 0.0000 corrected reaction field energy: -5665.186493 surface area = 13248.424 ECAVITY = 13248.424 EDISPER = 0.0000 29 BOND = 715.2568 ANGLE = 1946.1953 DIHED = 2105.7894 VDWAALS = 745.7668 EEL = -14462.8332 EGB = -3695.6803 1-4 VDW = 823.2737 1-4 EEL = 4117.6363 RESTRAINT = 0.0000 corrected reaction field energy: -5801.095702 surface area = 13610.482 ECAVITY = 13610.482 EDISPER = 0.0000 30 BOND = 686.4136 ANGLE = 1908.6224 DIHED = 2109.7804 VDWAALS = 601.0667 EEL = -14463.0256 EGB = -3668.1154 1-4 VDW = 836.9059 1-4 EEL = 4122.8415 RESTRAINT = 0.0000 corrected reaction field energy: -5749.643842 surface area = 13642.700 ECAVITY = 13642.700 EDISPER = 0.0000 31 BOND = 700.2410 ANGLE = 1918.1215 DIHED = 2116.3103 VDWAALS = 571.0262 EEL = -14452.7386 EGB = -3737.2644 1-4 VDW = 845.8721 1-4 EEL = 4145.2852 RESTRAINT = 0.0000 corrected reaction field energy: -5805.825390 surface area = 13667.573 ECAVITY = 13667.573 EDISPER = 0.0000 32 BOND = 694.8021 ANGLE = 1950.8281 DIHED = 2096.6601 VDWAALS = 943.4849 EEL = -14388.4880 EGB = -3709.6875 1-4 VDW = 832.5543 1-4 EEL = 4084.3955 RESTRAINT = 0.0000 corrected reaction field energy: -5784.741164 surface area = 13714.527 ECAVITY = 13714.527 EDISPER = 0.0000 33 BOND = 713.8220 ANGLE = 1980.2973 DIHED = 2089.0907 VDWAALS = 427.8351 EEL = -14369.7309 EGB = -3831.4585 1-4 VDW = 828.8057 1-4 EEL = 4181.1678 RESTRAINT = 0.0000 corrected reaction field energy: -5956.281473 surface area = 13835.059 ECAVITY = 13835.059 EDISPER = 0.0000 34 BOND = 730.8526 ANGLE = 1912.8081 DIHED = 2120.1290 VDWAALS = 1445.9764 EEL = -14329.4658 EGB = -3791.6965 1-4 VDW = 831.1024 1-4 EEL = 4126.2100 RESTRAINT = 0.0000 corrected reaction field energy: -5947.238283 surface area = 13769.935 ECAVITY = 13769.935 EDISPER = 0.0000 35 BOND = 735.8067 ANGLE = 1975.7975 DIHED = 2096.1505 VDWAALS = -123.0256 EEL = -14214.3930 EGB = -3881.6679 1-4 VDW = 816.5775 1-4 EEL = 4068.8659 RESTRAINT = 0.0000 corrected reaction field energy: -6131.873261 surface area = 14140.076 ECAVITY = 14140.076 EDISPER = 0.0000 36 BOND = 717.8154 ANGLE = 1998.3200 DIHED = 2056.5110 VDWAALS = 836.5399 EEL = -14205.9880 EGB = -3935.7736 1-4 VDW = 835.0663 1-4 EEL = 4120.7599 RESTRAINT = 0.0000 corrected reaction field energy: -6178.144188 surface area = 14010.635 ECAVITY = 14010.635 EDISPER = 0.0000 37 BOND = 685.3773 ANGLE = 1950.7034 DIHED = 2091.9227 VDWAALS = 55.5705 EEL = -14260.7320 EGB = -3885.8454 1-4 VDW = 840.6938 1-4 EEL = 4134.1851 RESTRAINT = 0.0000 corrected reaction field energy: -6105.400596 surface area = 13988.481 ECAVITY = 13988.481 EDISPER = 0.0000 38 BOND = 698.8981 ANGLE = 1948.4060 DIHED = 2043.2044 VDWAALS = 664.0998 EEL = -14248.0368 EGB = -3889.0117 1-4 VDW = 835.5392 1-4 EEL = 4140.5052 RESTRAINT = 0.0000 corrected reaction field energy: -6104.882251 surface area = 14308.244 ECAVITY = 14308.244 EDISPER = 0.0000 39 BOND = 676.8844 ANGLE = 1907.3722 DIHED = 2088.8435 VDWAALS = 864.7076 EEL = -14281.5666 EGB = -3847.1515 1-4 VDW = 850.4298 1-4 EEL = 4129.3028 RESTRAINT = 0.0000 corrected reaction field energy: -6061.726929 surface area = 14125.373 ECAVITY = 14125.373 EDISPER = 0.0000 40 BOND = 732.4534 ANGLE = 1969.6658 DIHED = 2088.0210 VDWAALS = 80.0132 EEL = -14229.6662 EGB = -3910.3128 1-4 VDW = 812.7203 1-4 EEL = 4102.0462 RESTRAINT = 0.0000 corrected reaction field energy: -6154.516716 surface area = 14155.299 ECAVITY = 14155.299 EDISPER = 0.0000 41 BOND = 749.2830 ANGLE = 1930.1521 DIHED = 2073.8433 VDWAALS = 739.7500 EEL = -14052.1276 EGB = -4048.3915 1-4 VDW = 802.1419 1-4 EEL = 4063.6274 RESTRAINT = 0.0000 corrected reaction field energy: -6350.212740 surface area = 14392.914 ECAVITY = 14392.914 EDISPER = 0.0000 42 BOND = 730.3875 ANGLE = 2016.7202 DIHED = 2072.8486 VDWAALS = 755.5684 EEL = -14225.8771 EGB = -3917.3272 1-4 VDW = 830.8480 1-4 EEL = 4119.9011 RESTRAINT = 0.0000 corrected reaction field energy: -6158.177003 surface area = 14412.856 ECAVITY = 14412.856 EDISPER = 0.0000 43 BOND = 710.5871 ANGLE = 1934.0570 DIHED = 2105.8798 VDWAALS = 38.8114 EEL = -14136.7123 EGB = -4056.0895 1-4 VDW = 841.5315 1-4 EEL = 4181.1283 RESTRAINT = 0.0000 corrected reaction field energy: -6403.724224 surface area = 14389.538 ECAVITY = 14389.538 EDISPER = 0.0000 44 BOND = 666.6042 ANGLE = 1929.0281 DIHED = 2079.4025 VDWAALS = 564.5696 EEL = -14179.1822 EGB = -3958.3399 1-4 VDW = 854.4288 1-4 EEL = 4152.5985 RESTRAINT = 0.0000 corrected reaction field energy: -6243.158066 surface area = 14246.324 ECAVITY = 14246.324 EDISPER = 0.0000 45 BOND = 704.4849 ANGLE = 1968.5605 DIHED = 2078.9670 VDWAALS = 911.4782 EEL = -14192.7395 EGB = -3952.2722 1-4 VDW = 810.0726 1-4 EEL = 4113.6042 RESTRAINT = 0.0000 corrected reaction field energy: -6248.565628 surface area = 14308.997 ECAVITY = 14308.997 EDISPER = 0.0000 46 BOND = 746.9657 ANGLE = 1894.9830 DIHED = 2090.4153 VDWAALS = 993.4464 EEL = -14225.7384 EGB = -3987.0265 1-4 VDW = 842.0059 1-4 EEL = 4143.6228 RESTRAINT = 0.0000 corrected reaction field energy: -6349.063155 surface area = 14294.343 ECAVITY = 14294.343 EDISPER = 0.0000 47 BOND = 693.8449 ANGLE = 1951.9930 DIHED = 2083.5480 VDWAALS = 214.4257 EEL = -14097.3923 EGB = -4044.3637 1-4 VDW = 843.9109 1-4 EEL = 4142.6344 RESTRAINT = 0.0000 corrected reaction field energy: -6424.306042 surface area = 14462.419 ECAVITY = 14462.419 EDISPER = 0.0000 48 BOND = 677.1989 ANGLE = 1900.9532 DIHED = 2088.2147 VDWAALS = 358.4955 EEL = -14167.1995 EGB = -3985.7163 1-4 VDW = 859.7905 1-4 EEL = 4116.0808 RESTRAINT = 0.0000 corrected reaction field energy: -6286.452116 surface area = 14382.670 ECAVITY = 14382.670 EDISPER = 0.0000 49 BOND = 656.2652 ANGLE = 1968.0963 DIHED = 2103.5300 VDWAALS = 822.7526 EEL = -14235.0065 EGB = -3953.6790 1-4 VDW = 840.6711 1-4 EEL = 4120.1940 RESTRAINT = 0.0000 corrected reaction field energy: -6288.988316 surface area = 14516.537 ECAVITY = 14516.537 EDISPER = 0.0000 50 BOND = 706.3533 ANGLE = 1933.8587 DIHED = 2071.0555 VDWAALS = 1680.0601 EEL = -14126.7454 EGB = -4016.6006 1-4 VDW = 819.5125 1-4 EEL = 4106.4352 RESTRAINT = 0.0000 corrected reaction field energy: -6327.875427 surface area = 14505.587 ECAVITY = 14505.587 EDISPER = 0.0000