USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 372 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 84 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 87 ASN : amide:sc= 2.09 K(o=2.4,f=-8.1!) USER MOD Set 2.2: A 90 THR OG1 : rot 166:sc= 0.303 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.179 USER MOD Single : A 97 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.036) USER MOD Single : A 100 ASN : amide:sc= -0.159 K(o=-0.16,f=-1.4) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -0.947 6.329 9.617 1.00 1.00 N ATOM 2 CA ALA A 79 0.192 5.761 8.842 1.00 1.00 C ATOM 3 C ALA A 79 0.502 6.609 7.611 1.00 1.00 C ATOM 4 O ALA A 79 -0.366 7.314 7.115 1.00 1.00 O ATOM 5 CB ALA A 79 -0.141 4.314 8.439 1.00 1.00 C ATOM 0 HA ALA A 79 1.083 5.765 9.470 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.690 3.894 7.872 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.308 3.716 9.335 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -1.041 4.305 7.825 1.00 1.00 H new ATOM 11 N ARG A 80 1.729 6.524 7.082 1.00 1.00 N ATOM 12 CA ARG A 80 2.201 7.169 5.829 1.00 1.00 C ATOM 13 C ARG A 80 1.516 6.602 4.559 1.00 1.00 C ATOM 14 O ARG A 80 2.165 6.050 3.674 1.00 1.00 O ATOM 15 CB ARG A 80 3.747 7.111 5.778 1.00 1.00 C ATOM 16 CG ARG A 80 4.383 7.963 6.896 1.00 1.00 C ATOM 17 CD ARG A 80 4.438 9.458 6.558 1.00 1.00 C ATOM 18 NE ARG A 80 4.537 10.290 7.776 1.00 1.00 N ATOM 19 CZ ARG A 80 3.555 10.920 8.396 1.00 1.00 C ATOM 20 NH1 ARG A 80 2.321 10.860 8.010 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.765 11.690 9.414 1.00 1.00 N ATOM 0 H ARG A 80 2.464 5.978 7.531 1.00 1.00 H new ATOM 0 HA ARG A 80 1.901 8.217 5.840 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.077 6.077 5.876 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.093 7.466 4.807 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.815 7.826 7.816 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.394 7.603 7.088 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.294 9.654 5.913 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.546 9.738 5.998 1.00 1.00 H new ATOM 0 HE ARG A 80 5.467 10.389 8.183 1.00 1.00 H new ATOM 0 HH11 ARG A 80 2.069 10.307 7.191 1.00 1.00 H new ATOM 0 HH12 ARG A 80 1.600 11.366 8.525 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.714 11.827 9.763 1.00 1.00 H new ATOM 0 HH22 ARG A 80 2.982 12.160 9.868 1.00 1.00 H new ATOM 35 N LYS A 81 0.184 6.714 4.501 1.00 1.00 N ATOM 36 CA LYS A 81 -0.723 6.312 3.425 1.00 1.00 C ATOM 37 C LYS A 81 -0.305 6.928 2.094 1.00 1.00 C ATOM 38 O LYS A 81 -0.036 8.123 1.971 1.00 1.00 O ATOM 39 CB LYS A 81 -2.154 6.760 3.784 1.00 1.00 C ATOM 40 CG LYS A 81 -2.820 5.911 4.884 1.00 1.00 C ATOM 41 CD LYS A 81 -3.815 6.740 5.711 1.00 1.00 C ATOM 42 CE LYS A 81 -4.610 5.828 6.657 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.341 6.610 7.693 1.00 1.00 N ATOM 0 H LYS A 81 -0.331 7.126 5.279 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.685 5.228 3.318 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.127 7.800 4.109 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.771 6.722 2.886 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.338 5.066 4.430 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -2.054 5.499 5.541 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.280 7.495 6.287 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.498 7.270 5.047 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.320 5.236 6.080 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.931 5.127 7.142 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.866 5.960 8.313 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.661 7.156 8.260 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -6.007 7.261 7.231 1.00 1.00 H new ATOM 57 N VAL A 82 -0.288 6.062 1.096 1.00 1.00 N ATOM 58 CA VAL A 82 -0.078 6.396 -0.312 1.00 1.00 C ATOM 59 C VAL A 82 -1.323 7.028 -0.932 1.00 1.00 C ATOM 60 O VAL A 82 -2.434 6.517 -0.787 1.00 1.00 O ATOM 61 CB VAL A 82 0.259 5.126 -1.121 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.386 5.395 -2.628 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.549 4.480 -0.610 1.00 1.00 C ATOM 0 H VAL A 82 -0.426 5.062 1.245 1.00 1.00 H new ATOM 0 HA VAL A 82 0.747 7.107 -0.349 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.578 4.444 -0.975 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.624 4.465 -3.145 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.556 5.790 -3.008 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.181 6.120 -2.802 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.765 3.587 -1.196 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.373 5.187 -0.708 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.428 4.206 0.438 1.00 1.00 H new ATOM 73 N LYS A 83 -1.130 8.105 -1.688 1.00 1.00 N ATOM 74 CA LYS A 83 -2.134 8.685 -2.565 1.00 1.00 C ATOM 75 C LYS A 83 -1.680 8.422 -3.993 1.00 1.00 C ATOM 76 O LYS A 83 -0.555 8.747 -4.377 1.00 1.00 O ATOM 77 CB LYS A 83 -2.326 10.191 -2.339 1.00 1.00 C ATOM 78 CG LYS A 83 -3.519 10.472 -1.420 1.00 1.00 C ATOM 79 CD LYS A 83 -3.654 11.986 -1.203 1.00 1.00 C ATOM 80 CE LYS A 83 -5.050 12.376 -0.692 1.00 1.00 C ATOM 81 NZ LYS A 83 -5.275 11.988 0.726 1.00 1.00 N ATOM 0 H LYS A 83 -0.244 8.610 -1.706 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.100 8.227 -2.355 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.421 10.613 -1.902 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.478 10.688 -3.297 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.433 10.074 -1.861 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.381 9.968 -0.463 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.901 12.318 -0.488 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.454 12.505 -2.140 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.181 13.453 -0.794 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -5.806 11.902 -1.318 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -6.231 12.275 1.017 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -5.178 10.957 0.823 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -4.573 12.460 1.331 1.00 1.00 H new ATOM 95 N GLN A 84 -2.540 7.771 -4.764 1.00 1.00 N ATOM 96 CA GLN A 84 -2.361 7.671 -6.193 1.00 1.00 C ATOM 97 C GLN A 84 -2.955 8.966 -6.742 1.00 1.00 C ATOM 98 O GLN A 84 -3.968 9.460 -6.248 1.00 1.00 O ATOM 99 CB GLN A 84 -3.038 6.406 -6.757 1.00 1.00 C ATOM 100 CG GLN A 84 -3.747 6.574 -8.105 1.00 1.00 C ATOM 101 CD GLN A 84 -4.355 5.259 -8.590 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.556 5.041 -8.515 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.561 4.330 -9.087 1.00 1.00 N ATOM 0 H GLN A 84 -3.375 7.302 -4.412 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.316 7.565 -6.483 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.282 5.627 -6.860 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.765 6.050 -6.027 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.531 7.326 -8.013 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -3.038 6.942 -8.846 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.558 4.500 -9.155 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.951 3.442 -9.403 1.00 1.00 H new ATOM 112 N TYR A 85 -2.354 9.471 -7.804 1.00 1.00 N ATOM 113 CA TYR A 85 -2.853 10.613 -8.558 1.00 1.00 C ATOM 114 C TYR A 85 -2.903 10.220 -10.035 1.00 1.00 C ATOM 115 O TYR A 85 -2.014 9.517 -10.506 1.00 1.00 O ATOM 116 CB TYR A 85 -1.936 11.823 -8.324 1.00 1.00 C ATOM 117 CG TYR A 85 -1.721 12.235 -6.879 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.632 13.118 -6.275 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.592 11.789 -6.164 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.419 13.573 -4.960 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.367 12.240 -4.847 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.282 13.139 -4.246 1.00 1.00 C ATOM 123 OH TYR A 85 -1.086 13.589 -2.981 1.00 1.00 O ATOM 0 H TYR A 85 -1.484 9.091 -8.177 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.855 10.893 -8.231 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.964 11.606 -8.766 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.349 12.675 -8.865 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.501 13.450 -6.823 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.102 11.101 -6.625 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.123 14.251 -4.500 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.500 11.901 -4.299 1.00 1.00 H new ATOM 0 HH TYR A 85 -0.262 13.201 -2.620 1.00 1.00 H new ATOM 133 N LYS A 86 -3.920 10.673 -10.772 1.00 1.00 N ATOM 134 CA LYS A 86 -4.092 10.416 -12.212 1.00 1.00 C ATOM 135 C LYS A 86 -4.426 11.722 -12.925 1.00 1.00 C ATOM 136 O LYS A 86 -5.176 12.530 -12.390 1.00 1.00 O ATOM 137 CB LYS A 86 -5.191 9.349 -12.393 1.00 1.00 C ATOM 138 CG LYS A 86 -5.561 9.098 -13.864 1.00 1.00 C ATOM 139 CD LYS A 86 -6.416 7.829 -13.999 1.00 1.00 C ATOM 140 CE LYS A 86 -6.713 7.541 -15.479 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.582 6.341 -15.645 1.00 1.00 N ATOM 0 H LYS A 86 -4.668 11.244 -10.378 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.173 10.033 -12.655 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.856 8.413 -11.945 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.083 9.661 -11.850 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.108 9.955 -14.258 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.654 8.997 -14.460 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.894 6.982 -13.554 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.350 7.952 -13.451 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.200 8.407 -15.928 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.776 7.389 -16.015 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.760 6.179 -16.657 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.107 5.510 -15.239 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.486 6.497 -15.155 1.00 1.00 H new ATOM 155 N ASN A 87 -3.880 11.934 -14.120 1.00 1.00 N ATOM 156 CA ASN A 87 -4.012 13.199 -14.846 1.00 1.00 C ATOM 157 C ASN A 87 -4.957 13.080 -16.063 1.00 1.00 C ATOM 158 O ASN A 87 -4.575 12.466 -17.065 1.00 1.00 O ATOM 159 CB ASN A 87 -2.603 13.657 -15.223 1.00 1.00 C ATOM 160 CG ASN A 87 -2.568 15.031 -15.858 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.513 15.511 -16.467 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.483 15.741 -15.695 1.00 1.00 N ATOM 0 H ASN A 87 -3.331 11.232 -14.616 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.482 13.952 -14.214 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -1.979 13.662 -14.329 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.166 12.935 -15.913 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.430 16.686 -16.074 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.689 15.350 -15.188 1.00 1.00 H new ATOM 169 N PRO A 88 -6.163 13.690 -16.023 1.00 1.00 N ATOM 170 CA PRO A 88 -7.122 13.715 -17.136 1.00 1.00 C ATOM 171 C PRO A 88 -6.572 14.220 -18.483 1.00 1.00 C ATOM 172 O PRO A 88 -7.087 13.842 -19.537 1.00 1.00 O ATOM 173 CB PRO A 88 -8.271 14.618 -16.665 1.00 1.00 C ATOM 174 CG PRO A 88 -8.224 14.510 -15.145 1.00 1.00 C ATOM 175 CD PRO A 88 -6.731 14.379 -14.870 1.00 1.00 C ATOM 0 HA PRO A 88 -7.420 12.689 -17.352 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -8.132 15.647 -16.997 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.230 14.283 -17.060 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -8.650 15.390 -14.662 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.781 13.646 -14.782 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.272 15.359 -14.737 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -6.552 13.817 -13.954 1.00 1.00 H new ATOM 183 N HIS A 89 -5.540 15.073 -18.464 1.00 1.00 N ATOM 184 CA HIS A 89 -4.983 15.737 -19.657 1.00 1.00 C ATOM 185 C HIS A 89 -3.879 14.930 -20.362 1.00 1.00 C ATOM 186 O HIS A 89 -3.599 15.194 -21.532 1.00 1.00 O ATOM 187 CB HIS A 89 -4.460 17.127 -19.255 1.00 1.00 C ATOM 188 CG HIS A 89 -5.493 17.974 -18.554 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.530 18.664 -19.159 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.585 18.184 -17.202 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.234 19.291 -18.194 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.675 19.013 -16.996 1.00 1.00 N ATOM 0 H HIS A 89 -5.057 15.328 -17.603 1.00 1.00 H new ATOM 0 HA HIS A 89 -5.791 15.822 -20.384 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.595 17.007 -18.603 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.116 17.650 -20.147 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -4.932 17.780 -16.443 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.102 19.913 -18.353 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.001 19.356 -16.092 1.00 1.00 H new ATOM 201 N THR A 90 -3.264 13.956 -19.679 1.00 1.00 N ATOM 202 CA THR A 90 -2.084 13.214 -20.177 1.00 1.00 C ATOM 203 C THR A 90 -2.210 11.688 -20.095 1.00 1.00 C ATOM 204 O THR A 90 -1.489 10.981 -20.805 1.00 1.00 O ATOM 205 CB THR A 90 -0.819 13.624 -19.408 1.00 1.00 C ATOM 206 OG1 THR A 90 -0.934 13.210 -18.067 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.594 15.132 -19.371 1.00 1.00 C ATOM 0 H THR A 90 -3.570 13.653 -18.754 1.00 1.00 H new ATOM 0 HA THR A 90 -2.018 13.483 -21.231 1.00 1.00 H new ATOM 0 HB THR A 90 0.014 13.154 -19.931 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.057 13.263 -17.632 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.316 15.350 -18.812 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.495 15.510 -20.388 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.442 15.615 -18.886 1.00 1.00 H new ATOM 215 N GLY A 91 -3.115 11.163 -19.258 1.00 1.00 N ATOM 216 CA GLY A 91 -3.236 9.724 -18.979 1.00 1.00 C ATOM 217 C GLY A 91 -2.096 9.148 -18.123 1.00 1.00 C ATOM 218 O GLY A 91 -1.976 7.927 -18.004 1.00 1.00 O ATOM 0 H GLY A 91 -3.792 11.732 -18.749 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.183 9.543 -18.471 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.273 9.184 -19.925 1.00 1.00 H new ATOM 222 N GLU A 92 -1.258 10.002 -17.525 1.00 1.00 N ATOM 223 CA GLU A 92 -0.248 9.637 -16.550 1.00 1.00 C ATOM 224 C GLU A 92 -0.919 9.355 -15.201 1.00 1.00 C ATOM 225 O GLU A 92 -1.914 9.973 -14.817 1.00 1.00 O ATOM 226 CB GLU A 92 0.736 10.800 -16.345 1.00 1.00 C ATOM 227 CG GLU A 92 1.627 11.135 -17.543 1.00 1.00 C ATOM 228 CD GLU A 92 2.468 12.399 -17.271 1.00 1.00 C ATOM 229 OE1 GLU A 92 1.897 13.443 -16.861 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.708 12.361 -17.481 1.00 1.00 O ATOM 0 H GLU A 92 -1.273 11.003 -17.721 1.00 1.00 H new ATOM 0 HA GLU A 92 0.280 8.756 -16.915 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.167 11.691 -16.079 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.376 10.565 -15.494 1.00 1.00 H new ATOM 0 HG2 GLU A 92 2.287 10.294 -17.756 1.00 1.00 H new ATOM 0 HG3 GLU A 92 1.010 11.288 -18.428 1.00 1.00 H new ATOM 237 N VAL A 93 -0.297 8.463 -14.449 1.00 1.00 N ATOM 238 CA VAL A 93 -0.618 8.105 -13.067 1.00 1.00 C ATOM 239 C VAL A 93 0.677 8.086 -12.243 1.00 1.00 C ATOM 240 O VAL A 93 1.777 7.868 -12.760 1.00 1.00 O ATOM 241 CB VAL A 93 -1.315 6.734 -13.017 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.873 6.357 -11.630 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.486 6.660 -14.011 1.00 1.00 C ATOM 0 H VAL A 93 0.498 7.932 -14.805 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.301 8.843 -12.647 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.525 6.029 -13.277 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.348 5.377 -11.683 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -1.059 6.327 -10.906 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.608 7.100 -11.319 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.955 5.678 -13.948 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.219 7.428 -13.767 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.115 6.821 -15.023 1.00 1.00 H new ATOM 253 N ILE A 94 0.524 8.298 -10.944 1.00 1.00 N ATOM 254 CA ILE A 94 1.564 8.297 -9.913 1.00 1.00 C ATOM 255 C ILE A 94 1.002 7.699 -8.624 1.00 1.00 C ATOM 256 O ILE A 94 -0.209 7.599 -8.446 1.00 1.00 O ATOM 257 CB ILE A 94 2.112 9.712 -9.583 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.532 10.874 -10.414 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.649 9.713 -9.650 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.940 12.238 -9.857 1.00 1.00 C ATOM 0 H ILE A 94 -0.397 8.490 -10.549 1.00 1.00 H new ATOM 0 HA ILE A 94 2.388 7.706 -10.313 1.00 1.00 H new ATOM 0 HB ILE A 94 1.767 9.912 -8.568 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.873 10.787 -11.446 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.445 10.800 -10.431 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.023 10.710 -9.417 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.045 8.999 -8.928 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.970 9.431 -10.653 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.509 13.027 -10.474 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.576 12.337 -8.834 1.00 1.00 H new ATOM 0 HD13 ILE A 94 3.027 12.324 -9.865 1.00 1.00 H new ATOM 272 N GLU A 95 1.900 7.414 -7.691 1.00 1.00 N ATOM 273 CA GLU A 95 1.658 6.965 -6.319 1.00 1.00 C ATOM 274 C GLU A 95 2.760 7.521 -5.407 1.00 1.00 C ATOM 275 O GLU A 95 3.945 7.251 -5.624 1.00 1.00 O ATOM 276 CB GLU A 95 1.705 5.435 -6.260 1.00 1.00 C ATOM 277 CG GLU A 95 0.392 4.787 -6.688 1.00 1.00 C ATOM 278 CD GLU A 95 0.536 3.254 -6.792 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.857 2.591 -5.777 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.322 2.699 -7.898 1.00 1.00 O ATOM 0 H GLU A 95 2.898 7.496 -7.886 1.00 1.00 H new ATOM 0 HA GLU A 95 0.680 7.318 -5.993 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.509 5.076 -6.903 1.00 1.00 H new ATOM 0 HB3 GLU A 95 1.945 5.122 -5.244 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.390 5.034 -5.970 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.080 5.192 -7.651 1.00 1.00 H new ATOM 287 N THR A 96 2.383 8.295 -4.390 1.00 1.00 N ATOM 288 CA THR A 96 3.327 8.926 -3.446 1.00 1.00 C ATOM 289 C THR A 96 2.701 8.987 -2.047 1.00 1.00 C ATOM 290 O THR A 96 1.478 9.031 -1.915 1.00 1.00 O ATOM 291 CB THR A 96 3.797 10.332 -3.914 1.00 1.00 C ATOM 292 OG1 THR A 96 3.135 11.359 -3.208 1.00 1.00 O ATOM 293 CG2 THR A 96 3.576 10.648 -5.403 1.00 1.00 C ATOM 0 H THR A 96 1.406 8.509 -4.190 1.00 1.00 H new ATOM 0 HA THR A 96 4.222 8.305 -3.412 1.00 1.00 H new ATOM 0 HB THR A 96 4.869 10.298 -3.719 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.453 12.231 -3.524 1.00 1.00 H new ATOM 0 HG21 THR A 96 3.940 11.652 -5.620 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.119 9.926 -6.013 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.512 10.590 -5.633 1.00 1.00 H new ATOM 301 N LYS A 97 3.508 8.986 -0.980 1.00 1.00 N ATOM 302 CA LYS A 97 3.037 9.156 0.413 1.00 1.00 C ATOM 303 C LYS A 97 3.084 10.632 0.863 1.00 1.00 C ATOM 304 O LYS A 97 2.909 10.928 2.048 1.00 1.00 O ATOM 305 CB LYS A 97 3.870 8.266 1.347 1.00 1.00 C ATOM 306 CG LYS A 97 3.940 6.785 0.929 1.00 1.00 C ATOM 307 CD LYS A 97 5.016 6.021 1.719 1.00 1.00 C ATOM 308 CE LYS A 97 5.371 4.661 1.100 1.00 1.00 C ATOM 309 NZ LYS A 97 6.126 4.802 -0.181 1.00 1.00 N ATOM 0 H LYS A 97 4.518 8.866 -1.053 1.00 1.00 H new ATOM 0 HA LYS A 97 1.992 8.849 0.461 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.884 8.664 1.398 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.453 8.327 2.352 1.00 1.00 H new ATOM 0 HG2 LYS A 97 2.969 6.316 1.089 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.155 6.718 -0.137 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.917 6.632 1.778 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.667 5.868 2.740 1.00 1.00 H new ATOM 0 HE2 LYS A 97 5.967 4.086 1.809 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.456 4.096 0.920 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.461 3.868 -0.491 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.502 5.206 -0.909 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.941 5.431 -0.036 1.00 1.00 H new ATOM 323 N GLY A 98 3.376 11.536 -0.076 1.00 1.00 N ATOM 324 CA GLY A 98 3.641 12.954 0.125 1.00 1.00 C ATOM 325 C GLY A 98 4.943 13.424 -0.538 1.00 1.00 C ATOM 326 O GLY A 98 5.550 12.723 -1.355 1.00 1.00 O ATOM 0 H GLY A 98 3.436 11.274 -1.060 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.808 13.533 -0.274 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.690 13.160 1.194 1.00 1.00 H new ATOM 330 N GLY A 99 5.366 14.626 -0.148 1.00 1.00 N ATOM 331 CA GLY A 99 6.666 15.204 -0.464 1.00 1.00 C ATOM 332 C GLY A 99 6.859 15.735 -1.891 1.00 1.00 C ATOM 333 O GLY A 99 6.064 15.518 -2.809 1.00 1.00 O ATOM 0 H GLY A 99 4.787 15.246 0.419 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.852 16.023 0.231 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.428 14.448 -0.277 1.00 1.00 H new ATOM 337 N ASN A 100 7.976 16.441 -2.058 1.00 1.00 N ATOM 338 CA ASN A 100 8.561 16.896 -3.316 1.00 1.00 C ATOM 339 C ASN A 100 8.817 15.669 -4.223 1.00 1.00 C ATOM 340 O ASN A 100 9.746 14.893 -3.991 1.00 1.00 O ATOM 341 CB ASN A 100 9.830 17.691 -2.929 1.00 1.00 C ATOM 342 CG ASN A 100 10.881 17.908 -4.006 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.673 17.720 -5.198 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.050 18.339 -3.580 1.00 1.00 N ATOM 0 H ASN A 100 8.537 16.731 -1.257 1.00 1.00 H new ATOM 0 HA ASN A 100 7.912 17.551 -3.898 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.516 18.669 -2.565 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.306 17.178 -2.094 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.800 18.522 -4.247 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.206 18.490 -2.583 1.00 1.00 H new ATOM 351 N HIS A 101 7.946 15.465 -5.226 1.00 1.00 N ATOM 352 CA HIS A 101 8.041 14.390 -6.231 1.00 1.00 C ATOM 353 C HIS A 101 7.877 14.971 -7.646 1.00 1.00 C ATOM 354 O HIS A 101 6.932 15.718 -7.888 1.00 1.00 O ATOM 355 CB HIS A 101 7.026 13.287 -5.867 1.00 1.00 C ATOM 356 CG HIS A 101 7.243 11.997 -6.625 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.199 11.028 -6.351 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.523 11.570 -7.710 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.060 10.036 -7.254 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.053 10.347 -8.094 1.00 1.00 N ATOM 0 H HIS A 101 7.131 16.062 -5.365 1.00 1.00 H new ATOM 0 HA HIS A 101 9.027 13.924 -6.228 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.087 13.086 -4.797 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.018 13.651 -6.066 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.699 12.088 -8.178 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.659 9.138 -7.297 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.735 9.779 -8.879 1.00 1.00 H new ATOM 369 N LYS A 102 8.763 14.614 -8.588 1.00 1.00 N ATOM 370 CA LYS A 102 8.888 15.253 -9.923 1.00 1.00 C ATOM 371 C LYS A 102 7.581 15.429 -10.707 1.00 1.00 C ATOM 372 O LYS A 102 7.112 16.554 -10.838 1.00 1.00 O ATOM 373 CB LYS A 102 10.000 14.572 -10.716 1.00 1.00 C ATOM 374 CG LYS A 102 10.280 15.293 -12.053 1.00 1.00 C ATOM 375 CD LYS A 102 11.742 15.167 -12.497 1.00 1.00 C ATOM 376 CE LYS A 102 12.234 13.727 -12.342 1.00 1.00 C ATOM 377 NZ LYS A 102 13.675 13.595 -12.693 1.00 1.00 N ATOM 0 H LYS A 102 9.431 13.856 -8.447 1.00 1.00 H new ATOM 0 HA LYS A 102 9.170 16.290 -9.743 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.911 14.550 -10.118 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.723 13.536 -10.913 1.00 1.00 H new ATOM 0 HG2 LYS A 102 9.633 14.880 -12.827 1.00 1.00 H new ATOM 0 HG3 LYS A 102 10.024 16.348 -11.953 1.00 1.00 H new ATOM 0 HD2 LYS A 102 11.839 15.479 -13.537 1.00 1.00 H new ATOM 0 HD3 LYS A 102 12.366 15.835 -11.904 1.00 1.00 H new ATOM 0 HE2 LYS A 102 12.078 13.398 -11.314 1.00 1.00 H new ATOM 0 HE3 LYS A 102 11.643 13.070 -12.980 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 13.972 12.605 -12.576 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 13.820 13.885 -13.681 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 14.242 14.203 -12.068 1.00 1.00 H new ATOM 391 N THR A 103 6.942 14.344 -11.153 1.00 1.00 N ATOM 392 CA THR A 103 5.717 14.423 -11.989 1.00 1.00 C ATOM 393 C THR A 103 4.582 15.154 -11.270 1.00 1.00 C ATOM 394 O THR A 103 3.914 16.006 -11.854 1.00 1.00 O ATOM 395 CB THR A 103 5.245 13.028 -12.429 1.00 1.00 C ATOM 396 OG1 THR A 103 6.312 12.347 -13.055 1.00 1.00 O ATOM 397 CG2 THR A 103 4.081 13.131 -13.411 1.00 1.00 C ATOM 0 H THR A 103 7.246 13.391 -10.954 1.00 1.00 H new ATOM 0 HA THR A 103 5.984 14.997 -12.876 1.00 1.00 H new ATOM 0 HB THR A 103 4.913 12.484 -11.545 1.00 1.00 H new ATOM 0 HG1 THR A 103 6.013 11.457 -13.334 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.765 12.131 -13.707 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.248 13.648 -12.935 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.397 13.688 -14.293 1.00 1.00 H new ATOM 405 N LEU A 104 4.418 14.883 -9.968 1.00 1.00 N ATOM 406 CA LEU A 104 3.419 15.532 -9.113 1.00 1.00 C ATOM 407 C LEU A 104 3.607 17.058 -9.082 1.00 1.00 C ATOM 408 O LEU A 104 2.627 17.801 -9.155 1.00 1.00 O ATOM 409 CB LEU A 104 3.508 14.886 -7.711 1.00 1.00 C ATOM 410 CG LEU A 104 2.458 15.348 -6.682 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.033 15.074 -7.157 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.669 14.604 -5.366 1.00 1.00 C ATOM 0 H LEU A 104 4.986 14.195 -9.473 1.00 1.00 H new ATOM 0 HA LEU A 104 2.417 15.378 -9.513 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.423 13.805 -7.826 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.499 15.087 -7.303 1.00 1.00 H new ATOM 0 HG LEU A 104 2.584 16.423 -6.552 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.326 15.415 -6.401 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.852 15.607 -8.091 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.903 14.004 -7.319 1.00 1.00 H new ATOM 0 HD21 LEU A 104 1.926 14.932 -4.639 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.565 13.532 -5.533 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.668 14.816 -4.984 1.00 1.00 H new ATOM 424 N LYS A 105 4.857 17.542 -9.055 1.00 1.00 N ATOM 425 CA LYS A 105 5.178 18.976 -9.116 1.00 1.00 C ATOM 426 C LYS A 105 4.855 19.587 -10.481 1.00 1.00 C ATOM 427 O LYS A 105 4.372 20.714 -10.528 1.00 1.00 O ATOM 428 CB LYS A 105 6.652 19.198 -8.712 1.00 1.00 C ATOM 429 CG LYS A 105 7.137 20.658 -8.778 1.00 1.00 C ATOM 430 CD LYS A 105 6.379 21.654 -7.878 1.00 1.00 C ATOM 431 CE LYS A 105 6.717 21.453 -6.393 1.00 1.00 C ATOM 432 NZ LYS A 105 5.968 22.410 -5.529 1.00 1.00 N ATOM 0 H LYS A 105 5.681 16.944 -8.990 1.00 1.00 H new ATOM 0 HA LYS A 105 4.542 19.499 -8.402 1.00 1.00 H new ATOM 0 HB2 LYS A 105 6.793 18.831 -7.695 1.00 1.00 H new ATOM 0 HB3 LYS A 105 7.285 18.592 -9.360 1.00 1.00 H new ATOM 0 HG2 LYS A 105 8.193 20.684 -8.509 1.00 1.00 H new ATOM 0 HG3 LYS A 105 7.063 21.000 -9.810 1.00 1.00 H new ATOM 0 HD2 LYS A 105 6.629 22.673 -8.173 1.00 1.00 H new ATOM 0 HD3 LYS A 105 5.306 21.533 -8.026 1.00 1.00 H new ATOM 0 HE2 LYS A 105 6.477 20.431 -6.099 1.00 1.00 H new ATOM 0 HE3 LYS A 105 7.788 21.585 -6.241 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.219 22.248 -4.533 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 6.216 23.385 -5.794 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 4.946 22.266 -5.656 1.00 1.00 H new ATOM 446 N GLU A 106 5.040 18.860 -11.583 1.00 1.00 N ATOM 447 CA GLU A 106 4.725 19.393 -12.912 1.00 1.00 C ATOM 448 C GLU A 106 3.232 19.606 -13.065 1.00 1.00 C ATOM 449 O GLU A 106 2.783 20.634 -13.558 1.00 1.00 O ATOM 450 CB GLU A 106 5.176 18.469 -14.046 1.00 1.00 C ATOM 451 CG GLU A 106 6.601 17.978 -13.868 1.00 1.00 C ATOM 452 CD GLU A 106 7.161 17.381 -15.169 1.00 1.00 C ATOM 453 OE1 GLU A 106 7.714 18.147 -16.000 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.073 16.144 -15.367 1.00 1.00 O ATOM 0 H GLU A 106 5.404 17.907 -11.584 1.00 1.00 H new ATOM 0 HA GLU A 106 5.267 20.336 -12.986 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.505 17.612 -14.100 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.094 18.998 -14.995 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.233 18.805 -13.545 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.631 17.226 -13.079 1.00 1.00 H new ATOM 461 N TRP A 107 2.449 18.649 -12.582 1.00 1.00 N ATOM 462 CA TRP A 107 0.988 18.765 -12.601 1.00 1.00 C ATOM 463 C TRP A 107 0.482 19.964 -11.781 1.00 1.00 C ATOM 464 O TRP A 107 -0.429 20.675 -12.214 1.00 1.00 O ATOM 465 CB TRP A 107 0.340 17.473 -12.109 1.00 1.00 C ATOM 466 CG TRP A 107 0.566 16.201 -12.870 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.372 15.990 -13.940 1.00 1.00 C ATOM 468 CD2 TRP A 107 -0.042 14.910 -12.575 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.312 14.660 -14.308 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.531 13.937 -13.440 1.00 1.00 C ATOM 471 CE3 TRP A 107 -1.023 14.463 -11.665 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.230 12.576 -13.337 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.411 13.111 -11.634 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.765 12.162 -12.443 1.00 1.00 C ATOM 0 H TRP A 107 2.797 17.782 -12.172 1.00 1.00 H new ATOM 0 HA TRP A 107 0.698 18.939 -13.637 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.677 17.307 -11.086 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.736 17.642 -12.066 1.00 1.00 H new ATOM 0 HD1 TRP A 107 1.969 16.746 -14.429 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.787 14.266 -15.120 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.481 15.166 -10.985 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.759 11.852 -13.940 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.214 12.800 -10.982 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -1.034 11.118 -12.376 1.00 1.00 H new ATOM 485 N LYS A 108 1.101 20.247 -10.624 1.00 1.00 N ATOM 486 CA LYS A 108 0.799 21.455 -9.832 1.00 1.00 C ATOM 487 C LYS A 108 1.181 22.741 -10.574 1.00 1.00 C ATOM 488 O LYS A 108 0.476 23.738 -10.442 1.00 1.00 O ATOM 489 CB LYS A 108 1.528 21.429 -8.484 1.00 1.00 C ATOM 490 CG LYS A 108 0.962 20.370 -7.540 1.00 1.00 C ATOM 491 CD LYS A 108 1.590 20.542 -6.157 1.00 1.00 C ATOM 492 CE LYS A 108 1.165 19.380 -5.248 1.00 1.00 C ATOM 493 NZ LYS A 108 1.651 19.592 -3.863 1.00 1.00 N ATOM 0 H LYS A 108 1.820 19.652 -10.212 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.279 21.451 -9.668 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.588 21.236 -8.650 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.453 22.409 -8.014 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.122 20.466 -7.475 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.171 19.372 -7.926 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.676 20.572 -6.241 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.278 21.491 -5.721 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.079 19.291 -5.248 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.562 18.443 -5.638 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.353 18.795 -3.265 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.689 19.654 -3.865 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.252 20.476 -3.487 1.00 1.00 H new ATOM 507 N ALA A 109 2.261 22.721 -11.364 1.00 1.00 N ATOM 508 CA ALA A 109 2.666 23.860 -12.176 1.00 1.00 C ATOM 509 C ALA A 109 1.670 24.117 -13.317 1.00 1.00 C ATOM 510 O ALA A 109 1.221 25.243 -13.545 1.00 1.00 O ATOM 511 CB ALA A 109 4.056 23.576 -12.763 1.00 1.00 C ATOM 0 H ALA A 109 2.875 21.911 -11.454 1.00 1.00 H new ATOM 0 HA ALA A 109 2.689 24.749 -11.545 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.373 24.421 -13.374 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.770 23.427 -11.953 1.00 1.00 H new ATOM 0 HB3 ALA A 109 4.014 22.678 -13.380 1.00 1.00 H new ATOM 517 N LYS A 110 1.339 23.034 -14.033 1.00 1.00 N ATOM 518 CA LYS A 110 0.600 23.036 -15.280 1.00 1.00 C ATOM 519 C LYS A 110 -0.907 23.282 -15.135 1.00 1.00 C ATOM 520 O LYS A 110 -1.491 23.934 -16.003 1.00 1.00 O ATOM 521 CB LYS A 110 0.875 21.723 -16.027 1.00 1.00 C ATOM 522 CG LYS A 110 2.276 21.711 -16.666 1.00 1.00 C ATOM 523 CD LYS A 110 2.595 20.387 -17.382 1.00 1.00 C ATOM 524 CE LYS A 110 1.829 20.220 -18.706 1.00 1.00 C ATOM 525 NZ LYS A 110 2.411 21.037 -19.816 1.00 1.00 N ATOM 0 H LYS A 110 1.597 22.093 -13.735 1.00 1.00 H new ATOM 0 HA LYS A 110 0.960 23.890 -15.854 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.784 20.885 -15.335 1.00 1.00 H new ATOM 0 HB3 LYS A 110 0.121 21.581 -16.801 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.352 22.532 -17.379 1.00 1.00 H new ATOM 0 HG3 LYS A 110 3.024 21.890 -15.894 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.666 20.336 -17.579 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.352 19.555 -16.721 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.833 19.169 -18.993 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.788 20.506 -18.557 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.858 20.888 -20.684 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.384 22.044 -19.557 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.397 20.748 -19.980 1.00 1.00 H new ATOM 539 N TRP A 111 -1.521 22.805 -14.043 1.00 1.00 N ATOM 540 CA TRP A 111 -2.976 22.903 -13.804 1.00 1.00 C ATOM 541 C TRP A 111 -3.343 23.389 -12.387 1.00 1.00 C ATOM 542 O TRP A 111 -4.178 24.289 -12.260 1.00 1.00 O ATOM 543 CB TRP A 111 -3.641 21.555 -14.116 1.00 1.00 C ATOM 544 CG TRP A 111 -3.424 21.042 -15.511 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.096 21.437 -16.615 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.432 20.082 -15.983 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.581 20.798 -17.730 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.534 19.963 -17.401 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.431 19.322 -15.350 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.685 19.131 -18.149 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.543 18.521 -16.095 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.681 18.405 -17.487 1.00 1.00 C ATOM 0 H TRP A 111 -1.020 22.334 -13.290 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.358 23.669 -14.478 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.268 20.812 -13.411 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.713 21.648 -13.943 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -4.912 22.145 -16.626 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -3.933 20.929 -18.678 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.342 19.353 -14.274 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -1.803 19.050 -19.220 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.251 17.991 -15.590 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.019 17.761 -18.046 1.00 1.00 H new ATOM 563 N GLY A 112 -2.715 22.852 -11.331 1.00 1.00 N ATOM 564 CA GLY A 112 -2.820 23.380 -9.956 1.00 1.00 C ATOM 565 C GLY A 112 -2.952 22.320 -8.858 1.00 1.00 C ATOM 566 O GLY A 112 -3.481 21.240 -9.117 1.00 1.00 O ATOM 0 H GLY A 112 -2.114 22.031 -11.404 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.939 23.987 -9.749 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.683 24.044 -9.904 1.00 1.00 H new ATOM 570 N PRO A 113 -2.542 22.604 -7.605 1.00 1.00 N ATOM 571 CA PRO A 113 -2.655 21.654 -6.490 1.00 1.00 C ATOM 572 C PRO A 113 -4.101 21.250 -6.164 1.00 1.00 C ATOM 573 O PRO A 113 -4.347 20.091 -5.848 1.00 1.00 O ATOM 574 CB PRO A 113 -1.959 22.315 -5.296 1.00 1.00 C ATOM 575 CG PRO A 113 -1.934 23.801 -5.644 1.00 1.00 C ATOM 576 CD PRO A 113 -1.890 23.831 -7.167 1.00 1.00 C ATOM 0 HA PRO A 113 -2.180 20.710 -6.759 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.503 22.133 -4.369 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.952 21.923 -5.157 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.816 24.314 -5.261 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -1.065 24.296 -5.211 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.406 24.709 -7.556 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.863 23.879 -7.528 1.00 1.00 H new ATOM 584 N GLU A 114 -5.072 22.161 -6.313 1.00 1.00 N ATOM 585 CA GLU A 114 -6.493 21.875 -6.072 1.00 1.00 C ATOM 586 C GLU A 114 -7.003 20.772 -6.997 1.00 1.00 C ATOM 587 O GLU A 114 -7.661 19.820 -6.578 1.00 1.00 O ATOM 588 CB GLU A 114 -7.335 23.128 -6.329 1.00 1.00 C ATOM 589 CG GLU A 114 -6.774 24.400 -5.696 1.00 1.00 C ATOM 590 CD GLU A 114 -7.784 25.559 -5.787 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.781 26.297 -6.803 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.593 25.741 -4.845 1.00 1.00 O ATOM 0 H GLU A 114 -4.893 23.122 -6.605 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.585 21.553 -5.035 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.422 23.279 -7.405 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.342 22.960 -5.948 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.526 24.211 -4.651 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.848 24.681 -6.197 1.00 1.00 H new ATOM 599 N ALA A 115 -6.636 20.919 -8.271 1.00 1.00 N ATOM 600 CA ALA A 115 -6.921 19.963 -9.329 1.00 1.00 C ATOM 601 C ALA A 115 -6.293 18.607 -8.995 1.00 1.00 C ATOM 602 O ALA A 115 -6.967 17.584 -8.898 1.00 1.00 O ATOM 603 CB ALA A 115 -6.349 20.511 -10.642 1.00 1.00 C ATOM 0 H ALA A 115 -6.117 21.733 -8.599 1.00 1.00 H new ATOM 0 HA ALA A 115 -7.997 19.821 -9.427 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.553 19.807 -11.449 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.815 21.470 -10.870 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.272 20.646 -10.541 1.00 1.00 H new ATOM 609 N VAL A 116 -4.984 18.647 -8.745 1.00 1.00 N ATOM 610 CA VAL A 116 -4.135 17.493 -8.503 1.00 1.00 C ATOM 611 C VAL A 116 -4.618 16.659 -7.315 1.00 1.00 C ATOM 612 O VAL A 116 -4.769 15.445 -7.437 1.00 1.00 O ATOM 613 CB VAL A 116 -2.690 17.988 -8.337 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.717 16.968 -7.744 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.158 18.419 -9.711 1.00 1.00 C ATOM 0 H VAL A 116 -4.469 19.527 -8.705 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.183 16.815 -9.355 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.739 18.810 -7.623 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.725 17.413 -7.668 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -2.059 16.672 -6.752 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.672 16.090 -8.389 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.132 18.773 -9.609 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.183 17.569 -10.393 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.781 19.221 -10.107 1.00 1.00 H new ATOM 625 N GLU A 117 -4.924 17.298 -6.184 1.00 1.00 N ATOM 626 CA GLU A 117 -5.478 16.619 -5.010 1.00 1.00 C ATOM 627 C GLU A 117 -6.896 16.079 -5.265 1.00 1.00 C ATOM 628 O GLU A 117 -7.240 15.002 -4.771 1.00 1.00 O ATOM 629 CB GLU A 117 -5.520 17.580 -3.809 1.00 1.00 C ATOM 630 CG GLU A 117 -4.137 17.944 -3.260 1.00 1.00 C ATOM 631 CD GLU A 117 -4.292 18.864 -2.028 1.00 1.00 C ATOM 632 OE1 GLU A 117 -4.676 18.365 -0.940 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.062 20.096 -2.136 1.00 1.00 O ATOM 0 H GLU A 117 -4.795 18.302 -6.056 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.824 15.774 -4.796 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -6.035 18.494 -4.105 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.109 17.125 -3.012 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.595 17.039 -2.985 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -3.550 18.446 -4.029 1.00 1.00 H new ATOM 640 N SER A 118 -7.717 16.786 -6.053 1.00 1.00 N ATOM 641 CA SER A 118 -9.075 16.346 -6.403 1.00 1.00 C ATOM 642 C SER A 118 -9.073 15.067 -7.255 1.00 1.00 C ATOM 643 O SER A 118 -9.935 14.197 -7.093 1.00 1.00 O ATOM 644 CB SER A 118 -9.839 17.471 -7.117 1.00 1.00 C ATOM 645 OG SER A 118 -11.202 17.115 -7.297 1.00 1.00 O ATOM 0 H SER A 118 -7.458 17.681 -6.467 1.00 1.00 H new ATOM 0 HA SER A 118 -9.586 16.108 -5.470 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.772 18.390 -6.535 1.00 1.00 H new ATOM 0 HB3 SER A 118 -9.380 17.672 -8.085 1.00 1.00 H new ATOM 0 HG SER A 118 -11.673 17.844 -7.752 1.00 1.00 H new ATOM 651 N TRP A 119 -8.065 14.908 -8.117 1.00 1.00 N ATOM 652 CA TRP A 119 -7.852 13.701 -8.922 1.00 1.00 C ATOM 653 C TRP A 119 -7.345 12.487 -8.112 1.00 1.00 C ATOM 654 O TRP A 119 -7.254 11.388 -8.671 1.00 1.00 O ATOM 655 CB TRP A 119 -6.841 13.978 -10.048 1.00 1.00 C ATOM 656 CG TRP A 119 -7.038 15.165 -10.949 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.209 15.776 -11.244 1.00 1.00 C ATOM 658 CD2 TRP A 119 -6.013 15.887 -11.706 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.978 16.839 -12.098 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.641 16.955 -12.415 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.616 15.743 -11.877 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.920 17.844 -13.229 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.883 16.617 -12.707 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.534 17.668 -13.379 1.00 1.00 C ATOM 0 H TRP A 119 -7.361 15.628 -8.278 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.834 13.447 -9.321 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.859 14.079 -9.586 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.807 13.091 -10.680 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.177 15.479 -10.869 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.706 17.460 -12.450 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.100 14.947 -11.361 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.425 18.654 -13.734 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.819 16.479 -12.827 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.969 18.339 -14.009 1.00 1.00 H new ATOM 675 N ALA A 120 -6.959 12.655 -6.839 1.00 1.00 N ATOM 676 CA ALA A 120 -6.340 11.602 -6.056 1.00 1.00 C ATOM 677 C ALA A 120 -7.281 10.452 -5.659 1.00 1.00 C ATOM 678 O ALA A 120 -8.513 10.518 -5.710 1.00 1.00 O ATOM 679 CB ALA A 120 -5.646 12.175 -4.810 1.00 1.00 C ATOM 0 H ALA A 120 -7.072 13.532 -6.331 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.600 11.160 -6.723 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.191 11.364 -4.242 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.874 12.881 -5.116 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.380 12.687 -4.188 1.00 1.00 H new ATOM 685 N THR A 121 -6.607 9.422 -5.171 1.00 1.00 N ATOM 686 CA THR A 121 -7.088 8.108 -4.735 1.00 1.00 C ATOM 687 C THR A 121 -6.261 7.675 -3.535 1.00 1.00 C ATOM 688 O THR A 121 -5.048 7.839 -3.535 1.00 1.00 O ATOM 689 CB THR A 121 -6.872 7.097 -5.863 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.560 7.486 -7.035 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.395 5.722 -5.464 1.00 1.00 C ATOM 0 H THR A 121 -5.596 9.488 -5.056 1.00 1.00 H new ATOM 0 HA THR A 121 -8.146 8.159 -4.479 1.00 1.00 H new ATOM 0 HB THR A 121 -5.799 7.060 -6.051 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.404 6.824 -7.741 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.231 5.019 -6.281 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.867 5.376 -4.576 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.462 5.787 -5.250 1.00 1.00 H new ATOM 699 N LEU A 122 -6.887 7.087 -2.522 1.00 1.00 N ATOM 700 CA LEU A 122 -6.233 6.658 -1.284 1.00 1.00 C ATOM 701 C LEU A 122 -5.931 5.156 -1.352 1.00 1.00 C ATOM 702 O LEU A 122 -6.822 4.345 -1.611 1.00 1.00 O ATOM 703 CB LEU A 122 -7.164 7.025 -0.115 1.00 1.00 C ATOM 704 CG LEU A 122 -6.775 6.411 1.247 1.00 1.00 C ATOM 705 CD1 LEU A 122 -5.379 6.798 1.736 1.00 1.00 C ATOM 706 CD2 LEU A 122 -7.779 6.833 2.315 1.00 1.00 C ATOM 0 H LEU A 122 -7.888 6.889 -2.536 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.276 7.159 -1.138 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.186 8.110 -0.014 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -8.177 6.708 -0.364 1.00 1.00 H new ATOM 0 HG LEU A 122 -6.778 5.333 1.087 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -5.186 6.324 2.699 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -4.635 6.465 1.012 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -5.319 7.881 1.846 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -7.497 6.395 3.273 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -7.784 7.920 2.400 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -8.774 6.486 2.036 1.00 1.00 H new ATOM 718 N LEU A 123 -4.671 4.805 -1.091 1.00 1.00 N ATOM 719 CA LEU A 123 -4.124 3.454 -1.165 1.00 1.00 C ATOM 720 C LEU A 123 -3.453 3.063 0.157 1.00 1.00 C ATOM 721 O LEU A 123 -2.528 3.716 0.644 1.00 1.00 O ATOM 722 CB LEU A 123 -3.143 3.382 -2.350 1.00 1.00 C ATOM 723 CG LEU A 123 -3.779 3.702 -3.712 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.699 3.609 -4.780 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.890 2.724 -4.097 1.00 1.00 C ATOM 0 H LEU A 123 -3.971 5.491 -0.808 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.928 2.737 -1.330 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.323 4.078 -2.172 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.710 2.382 -2.389 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.214 4.699 -3.638 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.131 3.833 -5.755 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.908 4.326 -4.561 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.283 2.601 -4.790 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.300 3.003 -5.068 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.483 1.714 -4.151 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.680 2.757 -3.347 1.00 1.00 H new