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=-1.6) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 87 ASN : amide:sc= 1.92 K(o=2.3,f=-8.3!) USER MOD Set 2.2: A 90 THR OG1 : rot 167:sc= 0.36 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= 0.2 USER MOD Single : A 97 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0552) USER MOD Single : A 100 ASN : amide:sc= -0.165 K(o=-0.17,f=-1.3) 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 92:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -0.776 6.677 9.625 1.00 1.00 N ATOM 2 CA ALA A 79 0.363 6.054 8.897 1.00 1.00 C ATOM 3 C ALA A 79 0.603 6.756 7.563 1.00 1.00 C ATOM 4 O ALA A 79 -0.306 7.378 7.030 1.00 1.00 O ATOM 5 CB ALA A 79 0.081 4.557 8.684 1.00 1.00 C ATOM 0 HA ALA A 79 1.268 6.162 9.495 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.916 4.102 8.151 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.042 4.069 9.651 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -0.831 4.438 8.099 1.00 1.00 H new ATOM 11 N ARG A 80 1.815 6.646 7.006 1.00 1.00 N ATOM 12 CA ARG A 80 2.248 7.154 5.681 1.00 1.00 C ATOM 13 C ARG A 80 1.515 6.513 4.478 1.00 1.00 C ATOM 14 O ARG A 80 2.122 5.888 3.609 1.00 1.00 O ATOM 15 CB ARG A 80 3.782 7.046 5.588 1.00 1.00 C ATOM 16 CG ARG A 80 4.449 8.050 6.543 1.00 1.00 C ATOM 17 CD ARG A 80 4.286 9.501 6.070 1.00 1.00 C ATOM 18 NE ARG A 80 3.374 10.282 6.934 1.00 1.00 N ATOM 19 CZ ARG A 80 3.715 10.962 8.015 1.00 1.00 C ATOM 20 NH1 ARG A 80 4.909 10.955 8.515 1.00 1.00 N ATOM 21 NH2 ARG A 80 2.866 11.722 8.631 1.00 1.00 N ATOM 0 H ARG A 80 2.575 6.171 7.493 1.00 1.00 H new ATOM 0 HA ARG A 80 1.956 8.202 5.611 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.097 6.033 5.837 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.105 7.238 4.565 1.00 1.00 H new ATOM 0 HG2 ARG A 80 4.017 7.944 7.538 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.510 7.816 6.630 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.263 9.984 6.049 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.906 9.506 5.049 1.00 1.00 H new ATOM 0 HE ARG A 80 2.389 10.297 6.671 1.00 1.00 H new ATOM 0 HH11 ARG A 80 5.644 10.405 8.072 1.00 1.00 H new ATOM 0 HH12 ARG A 80 5.114 11.500 9.352 1.00 1.00 H new ATOM 0 HH21 ARG A 80 1.911 11.805 8.284 1.00 1.00 H new ATOM 0 HH22 ARG A 80 3.153 12.237 9.463 1.00 1.00 H new ATOM 35 N LYS A 81 0.188 6.658 4.451 1.00 1.00 N ATOM 36 CA LYS A 81 -0.753 6.271 3.405 1.00 1.00 C ATOM 37 C LYS A 81 -0.350 6.893 2.070 1.00 1.00 C ATOM 38 O LYS A 81 -0.072 8.086 1.948 1.00 1.00 O ATOM 39 CB LYS A 81 -2.161 6.745 3.815 1.00 1.00 C ATOM 40 CG LYS A 81 -2.767 5.920 4.969 1.00 1.00 C ATOM 41 CD LYS A 81 -3.781 6.741 5.779 1.00 1.00 C ATOM 42 CE LYS A 81 -4.520 5.828 6.772 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.268 6.611 7.795 1.00 1.00 N ATOM 0 H LYS A 81 -0.297 7.091 5.237 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.748 5.188 3.285 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.113 7.793 4.112 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.822 6.689 2.950 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.256 5.033 4.566 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -1.970 5.573 5.627 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.269 7.539 6.317 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.496 7.217 5.108 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.213 5.186 6.228 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.802 5.175 7.268 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.752 5.959 8.445 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.604 7.205 8.331 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -5.971 7.216 7.324 1.00 1.00 H new ATOM 57 N VAL A 82 -0.326 6.028 1.074 1.00 1.00 N ATOM 58 CA VAL A 82 -0.107 6.372 -0.333 1.00 1.00 C ATOM 59 C VAL A 82 -1.341 7.034 -0.941 1.00 1.00 C ATOM 60 O VAL A 82 -2.459 6.532 -0.810 1.00 1.00 O ATOM 61 CB VAL A 82 0.211 5.102 -1.147 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.330 5.371 -2.654 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.503 4.451 -0.645 1.00 1.00 C ATOM 0 H VAL A 82 -0.463 5.028 1.220 1.00 1.00 H new ATOM 0 HA VAL A 82 0.731 7.069 -0.371 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.631 4.426 -0.999 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.555 4.439 -3.173 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.611 5.776 -3.027 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.131 6.089 -2.833 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.711 3.556 -1.231 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.329 5.154 -0.750 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.389 4.179 0.404 1.00 1.00 H new ATOM 73 N LYS A 83 -1.131 8.130 -1.665 1.00 1.00 N ATOM 74 CA LYS A 83 -2.130 8.746 -2.527 1.00 1.00 C ATOM 75 C LYS A 83 -1.701 8.460 -3.959 1.00 1.00 C ATOM 76 O LYS A 83 -0.573 8.753 -4.359 1.00 1.00 O ATOM 77 CB LYS A 83 -2.279 10.263 -2.314 1.00 1.00 C ATOM 78 CG LYS A 83 -3.441 10.588 -1.368 1.00 1.00 C ATOM 79 CD LYS A 83 -3.555 12.111 -1.181 1.00 1.00 C ATOM 80 CE LYS A 83 -4.917 12.556 -0.625 1.00 1.00 C ATOM 81 NZ LYS A 83 -5.153 12.098 0.773 1.00 1.00 N ATOM 0 H LYS A 83 -0.239 8.625 -1.667 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.107 8.326 -2.291 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.353 10.666 -1.905 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.443 10.752 -3.274 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.372 10.192 -1.773 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.282 10.105 -0.404 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.768 12.447 -0.506 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.384 12.601 -2.139 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -4.980 13.644 -0.661 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -5.709 12.170 -1.267 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -6.086 12.428 1.093 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -5.122 11.059 0.808 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -4.416 12.487 1.395 1.00 1.00 H new ATOM 95 N GLN A 84 -2.581 7.811 -4.710 1.00 1.00 N ATOM 96 CA GLN A 84 -2.423 7.693 -6.141 1.00 1.00 C ATOM 97 C GLN A 84 -3.011 8.989 -6.694 1.00 1.00 C ATOM 98 O GLN A 84 -4.014 9.494 -6.189 1.00 1.00 O ATOM 99 CB GLN A 84 -3.118 6.429 -6.687 1.00 1.00 C ATOM 100 CG GLN A 84 -3.836 6.594 -8.032 1.00 1.00 C ATOM 101 CD GLN A 84 -4.467 5.284 -8.498 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.670 5.082 -8.407 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.692 4.342 -8.994 1.00 1.00 N ATOM 0 H GLN A 84 -3.417 7.357 -4.341 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.383 7.571 -6.443 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.371 5.641 -6.789 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.843 6.087 -5.948 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.608 7.358 -7.941 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -3.127 6.944 -8.783 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.687 4.498 -9.075 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -4.096 3.456 -9.297 1.00 1.00 H new ATOM 112 N TYR A 85 -2.415 9.477 -7.767 1.00 1.00 N ATOM 113 CA TYR A 85 -2.921 10.613 -8.527 1.00 1.00 C ATOM 114 C TYR A 85 -2.999 10.205 -9.999 1.00 1.00 C ATOM 115 O TYR A 85 -2.122 9.490 -10.479 1.00 1.00 O ATOM 116 CB TYR A 85 -1.993 11.823 -8.319 1.00 1.00 C ATOM 117 CG TYR A 85 -1.757 12.245 -6.881 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.648 13.148 -6.276 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.629 11.786 -6.173 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.409 13.621 -4.974 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.380 12.252 -4.869 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.269 13.177 -4.270 1.00 1.00 C ATOM 123 OH TYR A 85 -1.057 13.641 -3.012 1.00 1.00 O ATOM 0 H TYR A 85 -1.550 9.090 -8.144 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.916 10.901 -8.188 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -1.028 11.597 -8.773 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.409 12.672 -8.861 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.523 13.481 -6.815 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.044 11.077 -6.631 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.093 14.320 -4.515 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.487 11.905 -4.326 1.00 1.00 H new ATOM 0 HH TYR A 85 -0.235 13.247 -2.652 1.00 1.00 H new ATOM 133 N LYS A 86 -4.022 10.657 -10.726 1.00 1.00 N ATOM 134 CA LYS A 86 -4.219 10.397 -12.162 1.00 1.00 C ATOM 135 C LYS A 86 -4.558 11.702 -12.876 1.00 1.00 C ATOM 136 O LYS A 86 -5.285 12.519 -12.325 1.00 1.00 O ATOM 137 CB LYS A 86 -5.323 9.334 -12.316 1.00 1.00 C ATOM 138 CG LYS A 86 -5.707 9.066 -13.781 1.00 1.00 C ATOM 139 CD LYS A 86 -6.565 7.799 -13.891 1.00 1.00 C ATOM 140 CE LYS A 86 -6.883 7.500 -15.364 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.748 6.293 -15.509 1.00 1.00 N ATOM 0 H LYS A 86 -4.762 11.232 -10.324 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.309 10.011 -12.622 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.988 8.403 -11.859 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.208 9.657 -11.769 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.255 9.919 -14.181 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.806 8.955 -14.384 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -6.038 6.955 -13.446 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.491 7.928 -13.330 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.382 8.360 -15.810 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.954 7.350 -15.913 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.941 6.123 -16.517 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.262 5.467 -15.106 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.645 6.446 -15.006 1.00 1.00 H new ATOM 155 N ASN A 87 -4.034 11.901 -14.080 1.00 1.00 N ATOM 156 CA ASN A 87 -4.168 13.163 -14.813 1.00 1.00 C ATOM 157 C ASN A 87 -5.130 13.048 -16.018 1.00 1.00 C ATOM 158 O ASN A 87 -4.766 12.435 -17.028 1.00 1.00 O ATOM 159 CB ASN A 87 -2.761 13.611 -15.216 1.00 1.00 C ATOM 160 CG ASN A 87 -2.724 14.991 -15.849 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.683 15.479 -16.430 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.622 15.679 -15.713 1.00 1.00 N ATOM 0 H ASN A 87 -3.501 11.190 -14.581 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.625 13.919 -14.175 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.120 13.607 -14.334 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.344 12.887 -15.916 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.561 16.624 -16.092 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.823 15.271 -15.228 1.00 1.00 H new ATOM 169 N PRO A 88 -6.331 13.662 -15.956 1.00 1.00 N ATOM 170 CA PRO A 88 -7.304 13.692 -17.055 1.00 1.00 C ATOM 171 C PRO A 88 -6.766 14.199 -18.407 1.00 1.00 C ATOM 172 O PRO A 88 -7.298 13.827 -19.455 1.00 1.00 O ATOM 173 CB PRO A 88 -8.445 14.597 -16.571 1.00 1.00 C ATOM 174 CG PRO A 88 -8.377 14.498 -15.051 1.00 1.00 C ATOM 175 CD PRO A 88 -6.882 14.354 -14.795 1.00 1.00 C ATOM 0 HA PRO A 88 -7.610 12.668 -17.268 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -8.311 15.624 -16.910 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.410 14.260 -16.950 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -8.788 15.385 -14.568 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.937 13.642 -14.675 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.414 15.330 -14.666 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -6.697 13.789 -13.882 1.00 1.00 H new ATOM 183 N HIS A 89 -5.728 15.048 -18.401 1.00 1.00 N ATOM 184 CA HIS A 89 -5.183 15.708 -19.601 1.00 1.00 C ATOM 185 C HIS A 89 -4.106 14.883 -20.326 1.00 1.00 C ATOM 186 O HIS A 89 -3.848 15.135 -21.504 1.00 1.00 O ATOM 187 CB HIS A 89 -4.627 17.089 -19.208 1.00 1.00 C ATOM 188 CG HIS A 89 -5.641 17.951 -18.498 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.678 18.651 -19.094 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.704 18.179 -17.148 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.354 19.297 -18.123 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.779 19.024 -16.932 1.00 1.00 N ATOM 0 H HIS A 89 -5.233 15.301 -17.546 1.00 1.00 H new ATOM 0 HA HIS A 89 -6.004 15.811 -20.311 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.758 16.955 -18.564 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.283 17.605 -20.105 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -5.041 17.776 -16.396 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.216 19.930 -18.273 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.085 19.380 -16.027 1.00 1.00 H new ATOM 201 N THR A 90 -3.484 13.906 -19.652 1.00 1.00 N ATOM 202 CA THR A 90 -2.318 13.156 -20.169 1.00 1.00 C ATOM 203 C THR A 90 -2.448 11.630 -20.074 1.00 1.00 C ATOM 204 O THR A 90 -1.743 10.914 -20.790 1.00 1.00 O ATOM 205 CB THR A 90 -1.036 13.559 -19.424 1.00 1.00 C ATOM 206 OG1 THR A 90 -1.120 13.149 -18.080 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.802 15.068 -19.396 1.00 1.00 C ATOM 0 H THR A 90 -3.775 13.607 -18.721 1.00 1.00 H new ATOM 0 HA THR A 90 -2.273 13.422 -21.225 1.00 1.00 H new ATOM 0 HB THR A 90 -0.219 13.080 -19.963 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.237 13.219 -17.661 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.119 15.283 -18.855 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.720 15.442 -20.416 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.639 15.557 -18.897 1.00 1.00 H new ATOM 215 N GLY A 91 -3.343 11.115 -19.221 1.00 1.00 N ATOM 216 CA GLY A 91 -3.473 9.681 -18.934 1.00 1.00 C ATOM 217 C GLY A 91 -2.326 9.100 -18.088 1.00 1.00 C ATOM 218 O GLY A 91 -2.208 7.878 -17.971 1.00 1.00 O ATOM 0 H GLY A 91 -4.007 11.691 -18.704 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.416 9.510 -18.414 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.526 9.137 -19.877 1.00 1.00 H new ATOM 222 N GLU A 92 -1.473 9.945 -17.500 1.00 1.00 N ATOM 223 CA GLU A 92 -0.450 9.575 -16.540 1.00 1.00 C ATOM 224 C GLU A 92 -1.102 9.301 -15.182 1.00 1.00 C ATOM 225 O GLU A 92 -2.099 9.913 -14.788 1.00 1.00 O ATOM 226 CB GLU A 92 0.541 10.730 -16.349 1.00 1.00 C ATOM 227 CG GLU A 92 1.430 11.053 -17.552 1.00 1.00 C ATOM 228 CD GLU A 92 2.268 12.326 -17.298 1.00 1.00 C ATOM 229 OE1 GLU A 92 1.695 13.374 -16.912 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.505 12.283 -17.509 1.00 1.00 O ATOM 0 H GLU A 92 -1.484 10.946 -17.694 1.00 1.00 H new ATOM 0 HA GLU A 92 0.067 8.691 -16.913 1.00 1.00 H new ATOM 0 HB2 GLU A 92 -0.021 11.626 -16.086 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.183 10.496 -15.500 1.00 1.00 H new ATOM 0 HG2 GLU A 92 2.093 10.212 -17.755 1.00 1.00 H new ATOM 0 HG3 GLU A 92 0.811 11.192 -18.439 1.00 1.00 H new ATOM 237 N VAL A 93 -0.460 8.420 -14.435 1.00 1.00 N ATOM 238 CA VAL A 93 -0.760 8.074 -13.045 1.00 1.00 C ATOM 239 C VAL A 93 0.548 8.069 -12.239 1.00 1.00 C ATOM 240 O VAL A 93 1.639 7.851 -12.773 1.00 1.00 O ATOM 241 CB VAL A 93 -1.450 6.698 -12.977 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.982 6.325 -11.578 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.633 6.618 -13.952 1.00 1.00 C ATOM 0 H VAL A 93 0.333 7.892 -14.799 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.440 8.812 -12.619 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.664 5.992 -13.245 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.453 5.343 -11.618 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -1.155 6.303 -10.868 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.715 7.066 -11.258 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -3.098 5.635 -13.880 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.365 7.385 -13.700 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.277 6.777 -14.970 1.00 1.00 H new ATOM 253 N ILE A 94 0.417 8.285 -10.939 1.00 1.00 N ATOM 254 CA ILE A 94 1.472 8.278 -9.922 1.00 1.00 C ATOM 255 C ILE A 94 0.920 7.684 -8.627 1.00 1.00 C ATOM 256 O ILE A 94 -0.288 7.603 -8.426 1.00 1.00 O ATOM 257 CB ILE A 94 2.032 9.695 -9.596 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.431 10.856 -10.414 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.566 9.691 -9.687 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.822 12.219 -9.838 1.00 1.00 C ATOM 0 H ILE A 94 -0.496 8.485 -10.531 1.00 1.00 H new ATOM 0 HA ILE A 94 2.288 7.684 -10.332 1.00 1.00 H new ATOM 0 HB ILE A 94 1.713 9.899 -8.574 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.771 10.787 -11.447 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.345 10.766 -10.429 1.00 1.00 H new ATOM 0 HG21 ILE A 94 3.947 10.686 -9.457 1.00 1.00 H new ATOM 0 HG22 ILE A 94 3.971 8.974 -8.973 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.870 9.410 -10.695 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.379 13.010 -10.443 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.459 12.299 -8.813 1.00 1.00 H new ATOM 0 HD13 ILE A 94 2.907 12.320 -9.847 1.00 1.00 H new ATOM 272 N GLU A 95 1.831 7.389 -7.709 1.00 1.00 N ATOM 273 CA GLU A 95 1.603 6.942 -6.336 1.00 1.00 C ATOM 274 C GLU A 95 2.725 7.488 -5.442 1.00 1.00 C ATOM 275 O GLU A 95 3.903 7.217 -5.686 1.00 1.00 O ATOM 276 CB GLU A 95 1.649 5.412 -6.289 1.00 1.00 C ATOM 277 CG GLU A 95 0.334 4.765 -6.727 1.00 1.00 C ATOM 278 CD GLU A 95 0.476 3.234 -6.847 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.752 2.557 -5.828 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.304 2.694 -7.968 1.00 1.00 O ATOM 0 H GLU A 95 2.827 7.461 -7.919 1.00 1.00 H new ATOM 0 HA GLU A 95 0.633 7.299 -5.991 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.455 5.058 -6.932 1.00 1.00 H new ATOM 0 HB3 GLU A 95 1.886 5.091 -5.275 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.449 5.005 -6.008 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.024 5.180 -7.686 1.00 1.00 H new ATOM 287 N THR A 96 2.366 8.266 -4.420 1.00 1.00 N ATOM 288 CA THR A 96 3.325 8.894 -3.488 1.00 1.00 C ATOM 289 C THR A 96 2.726 8.945 -2.077 1.00 1.00 C ATOM 290 O THR A 96 1.504 8.949 -1.922 1.00 1.00 O ATOM 291 CB THR A 96 3.783 10.305 -3.955 1.00 1.00 C ATOM 292 OG1 THR A 96 3.118 11.329 -3.240 1.00 1.00 O ATOM 293 CG2 THR A 96 3.546 10.623 -5.443 1.00 1.00 C ATOM 0 H THR A 96 1.393 8.485 -4.207 1.00 1.00 H new ATOM 0 HA THR A 96 4.221 8.274 -3.475 1.00 1.00 H new ATOM 0 HB THR A 96 4.856 10.278 -3.767 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.429 12.203 -3.556 1.00 1.00 H new ATOM 0 HG21 THR A 96 3.901 11.630 -5.661 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.088 9.906 -6.059 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.481 10.559 -5.664 1.00 1.00 H new ATOM 301 N LYS A 97 3.554 8.980 -1.031 1.00 1.00 N ATOM 302 CA LYS A 97 3.101 9.143 0.371 1.00 1.00 C ATOM 303 C LYS A 97 3.165 10.616 0.828 1.00 1.00 C ATOM 304 O LYS A 97 3.041 10.908 2.020 1.00 1.00 O ATOM 305 CB LYS A 97 3.945 8.241 1.284 1.00 1.00 C ATOM 306 CG LYS A 97 4.006 6.764 0.850 1.00 1.00 C ATOM 307 CD LYS A 97 5.084 5.974 1.612 1.00 1.00 C ATOM 308 CE LYS A 97 5.437 4.635 0.941 1.00 1.00 C ATOM 309 NZ LYS A 97 6.184 4.822 -0.338 1.00 1.00 N ATOM 0 H LYS A 97 4.566 8.896 -1.123 1.00 1.00 H new ATOM 0 HA LYS A 97 2.055 8.843 0.436 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.960 8.636 1.325 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.542 8.292 2.296 1.00 1.00 H new ATOM 0 HG2 LYS A 97 3.034 6.299 1.015 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.208 6.710 -0.220 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.985 6.583 1.691 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.737 5.784 2.628 1.00 1.00 H new ATOM 0 HE2 LYS A 97 6.037 4.035 1.625 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.522 4.076 0.746 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.532 3.902 -0.675 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.551 5.235 -1.052 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.990 5.460 -0.179 1.00 1.00 H new ATOM 323 N GLY A 98 3.406 11.524 -0.122 1.00 1.00 N ATOM 324 CA GLY A 98 3.665 12.949 0.067 1.00 1.00 C ATOM 325 C GLY A 98 4.961 13.424 -0.594 1.00 1.00 C ATOM 326 O GLY A 98 5.577 12.722 -1.404 1.00 1.00 O ATOM 0 H GLY A 98 3.426 11.263 -1.108 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.829 13.519 -0.338 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.710 13.164 1.135 1.00 1.00 H new ATOM 330 N GLY A 99 5.375 14.632 -0.211 1.00 1.00 N ATOM 331 CA GLY A 99 6.673 15.219 -0.527 1.00 1.00 C ATOM 332 C GLY A 99 6.880 15.756 -1.950 1.00 1.00 C ATOM 333 O GLY A 99 6.094 15.542 -2.878 1.00 1.00 O ATOM 0 H GLY A 99 4.790 15.251 0.350 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.851 16.037 0.171 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.438 14.466 -0.337 1.00 1.00 H new ATOM 337 N ASN A 100 8.003 16.458 -2.102 1.00 1.00 N ATOM 338 CA ASN A 100 8.613 16.924 -3.343 1.00 1.00 C ATOM 339 C ASN A 100 8.887 15.706 -4.264 1.00 1.00 C ATOM 340 O ASN A 100 9.834 14.948 -4.049 1.00 1.00 O ATOM 341 CB ASN A 100 9.870 17.722 -2.911 1.00 1.00 C ATOM 342 CG ASN A 100 10.962 17.943 -3.944 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.807 17.756 -5.146 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.111 18.381 -3.470 1.00 1.00 N ATOM 0 H ASN A 100 8.554 16.738 -1.290 1.00 1.00 H new ATOM 0 HA ASN A 100 7.979 17.580 -3.939 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.541 18.699 -2.558 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.315 17.209 -2.059 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.886 18.569 -4.105 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.225 18.532 -2.468 1.00 1.00 H new ATOM 351 N HIS A 101 8.000 15.480 -5.251 1.00 1.00 N ATOM 352 CA HIS A 101 8.082 14.386 -6.239 1.00 1.00 C ATOM 353 C HIS A 101 7.901 14.929 -7.668 1.00 1.00 C ATOM 354 O HIS A 101 6.997 15.732 -7.897 1.00 1.00 O ATOM 355 CB HIS A 101 7.065 13.294 -5.857 1.00 1.00 C ATOM 356 CG HIS A 101 7.274 11.999 -6.608 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.273 11.067 -6.365 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.524 11.539 -7.658 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.130 10.064 -7.254 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.075 10.330 -8.051 1.00 1.00 N ATOM 0 H HIS A 101 7.181 16.072 -5.388 1.00 1.00 H new ATOM 0 HA HIS A 101 9.072 13.929 -6.226 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.133 13.101 -4.786 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.057 13.661 -6.051 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.666 12.026 -8.096 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.759 9.188 -7.318 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.740 9.741 -8.813 1.00 1.00 H new ATOM 369 N LYS A 102 8.712 14.469 -8.634 1.00 1.00 N ATOM 370 CA LYS A 102 8.829 15.032 -10.003 1.00 1.00 C ATOM 371 C LYS A 102 7.492 15.240 -10.731 1.00 1.00 C ATOM 372 O LYS A 102 7.051 16.377 -10.859 1.00 1.00 O ATOM 373 CB LYS A 102 9.835 14.197 -10.819 1.00 1.00 C ATOM 374 CG LYS A 102 10.259 14.899 -12.124 1.00 1.00 C ATOM 375 CD LYS A 102 11.287 16.033 -11.958 1.00 1.00 C ATOM 376 CE LYS A 102 12.638 15.502 -11.458 1.00 1.00 C ATOM 377 NZ LYS A 102 13.683 16.559 -11.456 1.00 1.00 N ATOM 0 H LYS A 102 9.327 13.669 -8.486 1.00 1.00 H new ATOM 0 HA LYS A 102 9.212 16.047 -9.898 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.718 14.002 -10.211 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.392 13.230 -11.057 1.00 1.00 H new ATOM 0 HG2 LYS A 102 10.673 14.152 -12.801 1.00 1.00 H new ATOM 0 HG3 LYS A 102 9.369 15.305 -12.604 1.00 1.00 H new ATOM 0 HD2 LYS A 102 11.426 16.542 -12.912 1.00 1.00 H new ATOM 0 HD3 LYS A 102 10.903 16.773 -11.255 1.00 1.00 H new ATOM 0 HE2 LYS A 102 12.521 15.105 -10.450 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.960 14.675 -12.091 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.580 16.160 -11.112 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 13.813 16.920 -12.422 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 13.388 17.337 -10.832 1.00 1.00 H new ATOM 391 N THR A 103 6.810 14.170 -11.147 1.00 1.00 N ATOM 392 CA THR A 103 5.582 14.273 -11.974 1.00 1.00 C ATOM 393 C THR A 103 4.477 15.048 -11.258 1.00 1.00 C ATOM 394 O THR A 103 3.831 15.914 -11.845 1.00 1.00 O ATOM 395 CB THR A 103 5.076 12.882 -12.387 1.00 1.00 C ATOM 396 OG1 THR A 103 6.127 12.154 -12.994 1.00 1.00 O ATOM 397 CG2 THR A 103 3.921 13.003 -13.377 1.00 1.00 C ATOM 0 H THR A 103 7.081 13.211 -10.928 1.00 1.00 H new ATOM 0 HA THR A 103 5.849 14.828 -12.873 1.00 1.00 H new ATOM 0 HB THR A 103 4.728 12.363 -11.494 1.00 1.00 H new ATOM 0 HG1 THR A 103 5.802 11.267 -13.255 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.576 12.008 -13.658 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.102 13.554 -12.915 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.259 13.534 -14.267 1.00 1.00 H new ATOM 405 N LEU A 104 4.329 14.800 -9.951 1.00 1.00 N ATOM 406 CA LEU A 104 3.369 15.488 -9.084 1.00 1.00 C ATOM 407 C LEU A 104 3.592 17.012 -9.083 1.00 1.00 C ATOM 408 O LEU A 104 2.627 17.774 -9.150 1.00 1.00 O ATOM 409 CB LEU A 104 3.478 14.858 -7.676 1.00 1.00 C ATOM 410 CG LEU A 104 2.465 15.356 -6.629 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.022 15.119 -7.061 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.689 14.611 -5.313 1.00 1.00 C ATOM 0 H LEU A 104 4.885 14.101 -9.458 1.00 1.00 H new ATOM 0 HA LEU A 104 2.353 15.357 -9.457 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.367 13.778 -7.774 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.483 15.042 -7.295 1.00 1.00 H new ATOM 0 HG LEU A 104 2.622 16.429 -6.515 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.346 15.487 -6.289 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.830 15.648 -7.994 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.857 14.052 -7.209 1.00 1.00 H new ATOM 0 HD21 LEU A 104 1.973 14.962 -4.570 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.552 13.541 -5.472 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.702 14.798 -4.957 1.00 1.00 H new ATOM 424 N LYS A 105 4.853 17.466 -9.087 1.00 1.00 N ATOM 425 CA LYS A 105 5.202 18.892 -9.178 1.00 1.00 C ATOM 426 C LYS A 105 4.873 19.486 -10.547 1.00 1.00 C ATOM 427 O LYS A 105 4.407 20.622 -10.608 1.00 1.00 O ATOM 428 CB LYS A 105 6.687 19.085 -8.798 1.00 1.00 C ATOM 429 CG LYS A 105 7.193 20.543 -8.875 1.00 1.00 C ATOM 430 CD LYS A 105 6.467 21.545 -7.963 1.00 1.00 C ATOM 431 CE LYS A 105 6.809 21.331 -6.480 1.00 1.00 C ATOM 432 NZ LYS A 105 6.074 22.291 -5.608 1.00 1.00 N ATOM 0 H LYS A 105 5.665 16.851 -9.027 1.00 1.00 H new ATOM 0 HA LYS A 105 4.587 19.443 -8.467 1.00 1.00 H new ATOM 0 HB2 LYS A 105 6.838 18.716 -7.784 1.00 1.00 H new ATOM 0 HB3 LYS A 105 7.299 18.468 -9.456 1.00 1.00 H new ATOM 0 HG2 LYS A 105 8.254 20.554 -8.626 1.00 1.00 H new ATOM 0 HG3 LYS A 105 7.104 20.886 -9.906 1.00 1.00 H new ATOM 0 HD2 LYS A 105 6.737 22.560 -8.254 1.00 1.00 H new ATOM 0 HD3 LYS A 105 5.390 21.448 -8.104 1.00 1.00 H new ATOM 0 HE2 LYS A 105 6.559 20.310 -6.191 1.00 1.00 H new ATOM 0 HE3 LYS A 105 7.882 21.451 -6.332 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.327 22.120 -4.614 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 6.332 23.264 -5.869 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 5.050 22.159 -5.732 1.00 1.00 H new ATOM 446 N GLU A 106 5.033 18.737 -11.637 1.00 1.00 N ATOM 447 CA GLU A 106 4.724 19.252 -12.975 1.00 1.00 C ATOM 448 C GLU A 106 3.232 19.490 -13.135 1.00 1.00 C ATOM 449 O GLU A 106 2.802 20.520 -13.638 1.00 1.00 O ATOM 450 CB GLU A 106 5.160 18.300 -14.091 1.00 1.00 C ATOM 451 CG GLU A 106 6.575 17.785 -13.905 1.00 1.00 C ATOM 452 CD GLU A 106 7.120 17.135 -15.190 1.00 1.00 C ATOM 453 OE1 GLU A 106 7.690 17.859 -16.042 1.00 1.00 O ATOM 454 OE2 GLU A 106 6.986 15.899 -15.358 1.00 1.00 O ATOM 0 H GLU A 106 5.373 17.775 -11.623 1.00 1.00 H new ATOM 0 HA GLU A 106 5.280 20.185 -13.064 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.473 17.455 -14.130 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.088 18.814 -15.050 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.226 18.608 -13.610 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.593 17.057 -13.094 1.00 1.00 H new ATOM 461 N TRP A 107 2.433 18.550 -12.639 1.00 1.00 N ATOM 462 CA TRP A 107 0.976 18.695 -12.654 1.00 1.00 C ATOM 463 C TRP A 107 0.489 19.911 -11.847 1.00 1.00 C ATOM 464 O TRP A 107 -0.415 20.629 -12.289 1.00 1.00 O ATOM 465 CB TRP A 107 0.306 17.421 -12.148 1.00 1.00 C ATOM 466 CG TRP A 107 0.499 16.143 -12.906 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.288 15.913 -13.986 1.00 1.00 C ATOM 468 CD2 TRP A 107 -0.133 14.866 -12.603 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.190 14.585 -14.350 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.411 13.878 -13.467 1.00 1.00 C ATOM 471 CE3 TRP A 107 -1.119 14.443 -11.687 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.093 12.524 -13.350 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.521 13.097 -11.638 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.899 12.130 -12.445 1.00 1.00 C ATOM 0 H TRP A 107 2.766 17.681 -12.222 1.00 1.00 H new ATOM 0 HA TRP A 107 0.689 18.867 -13.691 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.650 17.252 -11.128 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.766 17.613 -12.095 1.00 1.00 H new ATOM 0 HD1 TRP A 107 1.897 16.653 -14.483 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.639 14.180 -15.171 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.569 15.160 -11.017 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.607 11.789 -13.951 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.318 12.803 -10.971 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -1.184 11.091 -12.368 1.00 1.00 H new ATOM 485 N LYS A 108 1.118 20.197 -10.695 1.00 1.00 N ATOM 486 CA LYS A 108 0.834 21.420 -9.921 1.00 1.00 C ATOM 487 C LYS A 108 1.224 22.690 -10.684 1.00 1.00 C ATOM 488 O LYS A 108 0.531 23.698 -10.572 1.00 1.00 O ATOM 489 CB LYS A 108 1.567 21.409 -8.575 1.00 1.00 C ATOM 490 CG LYS A 108 0.975 20.384 -7.611 1.00 1.00 C ATOM 491 CD LYS A 108 1.632 20.548 -6.239 1.00 1.00 C ATOM 492 CE LYS A 108 1.176 19.413 -5.320 1.00 1.00 C ATOM 493 NZ LYS A 108 1.684 19.616 -3.942 1.00 1.00 N ATOM 0 H LYS A 108 1.829 19.597 -10.277 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.243 21.429 -9.753 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.622 21.187 -8.738 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.516 22.401 -8.126 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.103 20.523 -7.530 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.139 19.375 -7.988 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.717 20.536 -6.339 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.362 21.512 -5.807 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.087 19.364 -5.308 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.534 18.459 -5.708 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.363 18.835 -3.335 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.724 19.640 -3.955 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.322 20.516 -3.568 1.00 1.00 H new ATOM 507 N ALA A 109 2.303 22.644 -11.471 1.00 1.00 N ATOM 508 CA ALA A 109 2.730 23.766 -12.299 1.00 1.00 C ATOM 509 C ALA A 109 1.729 24.022 -13.438 1.00 1.00 C ATOM 510 O ALA A 109 1.297 25.152 -13.678 1.00 1.00 O ATOM 511 CB ALA A 109 4.109 23.442 -12.895 1.00 1.00 C ATOM 0 H ALA A 109 2.904 21.823 -11.549 1.00 1.00 H new ATOM 0 HA ALA A 109 2.781 24.663 -11.681 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.441 24.273 -13.517 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.825 23.283 -12.089 1.00 1.00 H new ATOM 0 HB3 ALA A 109 4.040 22.539 -13.502 1.00 1.00 H new ATOM 517 N LYS A 110 1.375 22.935 -14.134 1.00 1.00 N ATOM 518 CA LYS A 110 0.624 22.933 -15.374 1.00 1.00 C ATOM 519 C LYS A 110 -0.879 23.207 -15.217 1.00 1.00 C ATOM 520 O LYS A 110 -1.455 23.868 -16.084 1.00 1.00 O ATOM 521 CB LYS A 110 0.871 21.605 -16.104 1.00 1.00 C ATOM 522 CG LYS A 110 2.268 21.560 -16.756 1.00 1.00 C ATOM 523 CD LYS A 110 2.552 20.227 -17.467 1.00 1.00 C ATOM 524 CE LYS A 110 1.776 20.072 -18.785 1.00 1.00 C ATOM 525 NZ LYS A 110 2.370 20.870 -19.899 1.00 1.00 N ATOM 0 H LYS A 110 1.621 21.994 -13.825 1.00 1.00 H new ATOM 0 HA LYS A 110 0.991 23.772 -15.965 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.772 20.779 -15.399 1.00 1.00 H new ATOM 0 HB3 LYS A 110 0.108 21.464 -16.870 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.355 22.375 -17.474 1.00 1.00 H new ATOM 0 HG3 LYS A 110 3.026 21.727 -15.991 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.620 20.150 -17.670 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.294 19.404 -16.801 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.755 19.020 -19.068 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.742 20.382 -18.632 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.809 20.730 -20.764 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.367 21.878 -19.644 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.348 20.558 -20.066 1.00 1.00 H new ATOM 539 N TRP A 111 -1.493 22.742 -14.120 1.00 1.00 N ATOM 540 CA TRP A 111 -2.944 22.859 -13.870 1.00 1.00 C ATOM 541 C TRP A 111 -3.293 23.381 -12.464 1.00 1.00 C ATOM 542 O TRP A 111 -4.085 24.319 -12.355 1.00 1.00 O ATOM 543 CB TRP A 111 -3.634 21.514 -14.152 1.00 1.00 C ATOM 544 CG TRP A 111 -3.450 20.988 -15.544 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.133 21.386 -16.641 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.479 20.013 -16.022 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.644 20.733 -17.758 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.604 19.887 -17.437 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.476 19.247 -15.395 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.773 19.044 -18.191 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.609 18.430 -16.149 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.767 18.309 -17.538 1.00 1.00 C ATOM 0 H TRP A 111 -0.993 22.267 -13.369 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.321 23.615 -14.559 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.256 20.774 -13.447 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.701 21.622 -13.959 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -4.939 22.105 -16.645 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -4.008 20.862 -18.702 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.370 19.286 -14.321 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -1.904 18.961 -19.260 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.185 17.892 -15.652 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.119 17.655 -18.103 1.00 1.00 H new ATOM 563 N GLY A 112 -2.692 22.830 -11.401 1.00 1.00 N ATOM 564 CA GLY A 112 -2.778 23.384 -10.032 1.00 1.00 C ATOM 565 C GLY A 112 -2.929 22.337 -8.921 1.00 1.00 C ATOM 566 O GLY A 112 -3.483 21.267 -9.159 1.00 1.00 O ATOM 0 H GLY A 112 -2.128 21.982 -11.461 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.882 23.973 -9.837 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.626 24.068 -9.985 1.00 1.00 H new ATOM 570 N PRO A 113 -2.499 22.630 -7.677 1.00 1.00 N ATOM 571 CA PRO A 113 -2.608 21.692 -6.553 1.00 1.00 C ATOM 572 C PRO A 113 -4.050 21.303 -6.204 1.00 1.00 C ATOM 573 O PRO A 113 -4.305 20.148 -5.878 1.00 1.00 O ATOM 574 CB PRO A 113 -1.889 22.357 -5.375 1.00 1.00 C ATOM 575 CG PRO A 113 -1.855 23.840 -5.736 1.00 1.00 C ATOM 576 CD PRO A 113 -1.824 23.852 -7.260 1.00 1.00 C ATOM 0 HA PRO A 113 -2.148 20.741 -6.821 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.421 22.188 -4.439 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.883 21.957 -5.247 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.730 24.364 -5.351 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -0.978 24.332 -5.316 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.330 24.733 -7.655 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.799 23.879 -7.631 1.00 1.00 H new ATOM 584 N GLU A 114 -5.016 22.216 -6.346 1.00 1.00 N ATOM 585 CA GLU A 114 -6.435 21.940 -6.075 1.00 1.00 C ATOM 586 C GLU A 114 -6.967 20.836 -6.984 1.00 1.00 C ATOM 587 O GLU A 114 -7.615 19.885 -6.546 1.00 1.00 O ATOM 588 CB GLU A 114 -7.272 23.198 -6.325 1.00 1.00 C ATOM 589 CG GLU A 114 -6.683 24.471 -5.714 1.00 1.00 C ATOM 590 CD GLU A 114 -7.681 25.644 -5.808 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.675 26.373 -6.830 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.479 25.847 -4.861 1.00 1.00 O ATOM 0 H GLU A 114 -4.837 23.172 -6.653 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.512 21.625 -5.034 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.382 23.341 -7.400 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.272 23.043 -5.920 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.425 24.292 -4.670 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.759 24.733 -6.230 1.00 1.00 H new ATOM 599 N ALA A 115 -6.628 20.970 -8.265 1.00 1.00 N ATOM 600 CA ALA A 115 -6.940 20.010 -9.314 1.00 1.00 C ATOM 601 C ALA A 115 -6.310 18.653 -8.984 1.00 1.00 C ATOM 602 O ALA A 115 -6.988 17.633 -8.872 1.00 1.00 O ATOM 603 CB ALA A 115 -6.392 20.554 -10.639 1.00 1.00 C ATOM 0 H ALA A 115 -6.111 21.779 -8.609 1.00 1.00 H new ATOM 0 HA ALA A 115 -8.018 19.869 -9.393 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.614 19.850 -11.441 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.859 21.514 -10.859 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.313 20.685 -10.560 1.00 1.00 H new ATOM 609 N VAL A 116 -4.999 18.690 -8.759 1.00 1.00 N ATOM 610 CA VAL A 116 -4.148 17.536 -8.529 1.00 1.00 C ATOM 611 C VAL A 116 -4.613 16.709 -7.330 1.00 1.00 C ATOM 612 O VAL A 116 -4.770 15.495 -7.447 1.00 1.00 O ATOM 613 CB VAL A 116 -2.700 18.027 -8.392 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.718 17.016 -7.802 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.196 18.435 -9.780 1.00 1.00 C ATOM 0 H VAL A 116 -4.481 19.569 -8.732 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.211 16.855 -9.378 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.733 18.856 -7.686 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.725 17.462 -7.748 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -2.044 16.734 -6.801 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.684 16.130 -8.435 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.167 18.787 -9.704 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.237 17.575 -10.449 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.825 19.233 -10.175 1.00 1.00 H new ATOM 625 N GLU A 117 -4.905 17.350 -6.198 1.00 1.00 N ATOM 626 CA GLU A 117 -5.454 16.682 -5.014 1.00 1.00 C ATOM 627 C GLU A 117 -6.876 16.151 -5.255 1.00 1.00 C ATOM 628 O GLU A 117 -7.219 15.078 -4.756 1.00 1.00 O ATOM 629 CB GLU A 117 -5.491 17.650 -3.821 1.00 1.00 C ATOM 630 CG GLU A 117 -4.102 18.013 -3.275 1.00 1.00 C ATOM 631 CD GLU A 117 -4.251 18.944 -2.051 1.00 1.00 C ATOM 632 OE1 GLU A 117 -4.648 18.458 -0.961 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.001 20.171 -2.165 1.00 1.00 O ATOM 0 H GLU A 117 -4.767 18.353 -6.074 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.798 15.838 -4.800 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -6.003 18.564 -4.122 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.081 17.203 -3.020 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.564 17.108 -2.993 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -3.514 18.505 -4.049 1.00 1.00 H new ATOM 640 N SER A 118 -7.701 16.862 -6.035 1.00 1.00 N ATOM 641 CA SER A 118 -9.074 16.430 -6.351 1.00 1.00 C ATOM 642 C SER A 118 -9.107 15.159 -7.207 1.00 1.00 C ATOM 643 O SER A 118 -10.031 14.353 -7.085 1.00 1.00 O ATOM 644 CB SER A 118 -9.874 17.529 -7.065 1.00 1.00 C ATOM 645 OG SER A 118 -10.006 18.682 -6.248 1.00 1.00 O ATOM 0 H SER A 118 -7.439 17.749 -6.464 1.00 1.00 H new ATOM 0 HA SER A 118 -9.537 16.216 -5.388 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.377 17.796 -7.998 1.00 1.00 H new ATOM 0 HB3 SER A 118 -10.862 17.151 -7.327 1.00 1.00 H new ATOM 0 HG SER A 118 -9.272 19.303 -6.438 1.00 1.00 H new ATOM 651 N TRP A 119 -8.088 14.949 -8.044 1.00 1.00 N ATOM 652 CA TRP A 119 -7.909 13.727 -8.832 1.00 1.00 C ATOM 653 C TRP A 119 -7.403 12.519 -8.014 1.00 1.00 C ATOM 654 O TRP A 119 -7.322 11.417 -8.566 1.00 1.00 O ATOM 655 CB TRP A 119 -6.925 13.981 -9.986 1.00 1.00 C ATOM 656 CG TRP A 119 -7.126 15.164 -10.888 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.298 15.778 -11.178 1.00 1.00 C ATOM 658 CD2 TRP A 119 -6.107 15.882 -11.658 1.00 1.00 C ATOM 659 NE1 TRP A 119 -8.071 16.847 -12.026 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.739 16.955 -12.358 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.716 15.728 -11.851 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -6.026 17.841 -13.181 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.989 16.604 -12.686 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.640 17.663 -13.342 1.00 1.00 C ATOM 0 H TRP A 119 -7.350 15.637 -8.196 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.901 13.472 -9.204 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.929 14.068 -9.552 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.922 13.090 -10.614 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.265 15.478 -10.803 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.799 17.477 -12.363 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.198 14.924 -11.350 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.535 18.649 -13.684 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.927 16.460 -12.821 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -4.077 18.339 -13.969 1.00 1.00 H new ATOM 675 N ALA A 120 -7.000 12.693 -6.746 1.00 1.00 N ATOM 676 CA ALA A 120 -6.373 11.638 -5.970 1.00 1.00 C ATOM 677 C ALA A 120 -7.316 10.496 -5.545 1.00 1.00 C ATOM 678 O ALA A 120 -8.549 10.565 -5.583 1.00 1.00 O ATOM 679 CB ALA A 120 -5.639 12.216 -4.750 1.00 1.00 C ATOM 0 H ALA A 120 -7.104 13.572 -6.240 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.655 11.179 -6.649 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.178 11.406 -4.185 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.868 12.910 -5.084 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.350 12.743 -4.114 1.00 1.00 H new ATOM 685 N THR A 121 -6.643 9.468 -5.056 1.00 1.00 N ATOM 686 CA THR A 121 -7.118 8.152 -4.603 1.00 1.00 C ATOM 687 C THR A 121 -6.267 7.723 -3.419 1.00 1.00 C ATOM 688 O THR A 121 -5.063 7.953 -3.430 1.00 1.00 O ATOM 689 CB THR A 121 -6.919 7.142 -5.739 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.632 7.528 -6.898 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.422 5.763 -5.331 1.00 1.00 C ATOM 0 H THR A 121 -5.631 9.534 -4.951 1.00 1.00 H new ATOM 0 HA THR A 121 -8.170 8.200 -4.322 1.00 1.00 H new ATOM 0 HB THR A 121 -5.850 7.113 -5.949 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.486 6.867 -7.607 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.271 5.063 -6.153 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.872 5.419 -4.455 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.484 5.819 -5.093 1.00 1.00 H new ATOM 699 N LEU A 122 -6.849 7.066 -2.419 1.00 1.00 N ATOM 700 CA LEU A 122 -6.159 6.668 -1.186 1.00 1.00 C ATOM 701 C LEU A 122 -5.920 5.151 -1.193 1.00 1.00 C ATOM 702 O LEU A 122 -6.851 4.358 -1.341 1.00 1.00 O ATOM 703 CB LEU A 122 -6.987 7.156 0.016 1.00 1.00 C ATOM 704 CG LEU A 122 -6.168 7.366 1.308 1.00 1.00 C ATOM 705 CD1 LEU A 122 -7.073 7.957 2.389 1.00 1.00 C ATOM 706 CD2 LEU A 122 -5.544 6.085 1.859 1.00 1.00 C ATOM 0 H LEU A 122 -7.830 6.788 -2.439 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.174 7.130 -1.113 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.472 8.095 -0.249 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -7.778 6.433 0.215 1.00 1.00 H new ATOM 0 HG LEU A 122 -5.352 8.038 1.044 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -6.498 8.107 3.303 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -7.469 8.914 2.049 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -7.898 7.273 2.587 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -4.985 6.314 2.766 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -6.331 5.367 2.089 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -4.870 5.659 1.115 1.00 1.00 H new ATOM 718 N LEU A 123 -4.652 4.768 -1.050 1.00 1.00 N ATOM 719 CA LEU A 123 -4.134 3.407 -1.152 1.00 1.00 C ATOM 720 C LEU A 123 -3.427 2.993 0.151 1.00 1.00 C ATOM 721 O LEU A 123 -2.554 3.690 0.672 1.00 1.00 O ATOM 722 CB LEU A 123 -3.180 3.336 -2.362 1.00 1.00 C ATOM 723 CG LEU A 123 -3.824 3.697 -3.711 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.761 3.568 -4.791 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.993 2.782 -4.079 1.00 1.00 C ATOM 0 H LEU A 123 -3.914 5.443 -0.847 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.955 2.706 -1.302 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.340 4.008 -2.185 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.773 2.327 -2.428 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.215 4.711 -3.630 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.194 3.819 -5.759 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.937 4.248 -4.574 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.389 2.544 -4.815 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.405 3.087 -5.041 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.642 1.752 -4.145 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.766 2.854 -3.314 1.00 1.00 H new