USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 458 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 56 ASN : amide:sc= -0.141 K(o=-2.2,f=-3.5!) USER MOD Set 1.2: A 57 ASN : amide:sc= -2.04! K(o=-2.2!,f=-3.8) USER MOD Set 2.1: A 45 HIS : no HD1:sc= -0.0207 X(o=0.48,f=0.49) USER MOD Set 2.2: A 66 HIS : no HE2:sc= 0.499 K(o=0.48,f=-1.7!) USER MOD Set 3.1: A 20 HIS : no HD1:sc= -1.55 K(o=-1.8,f=-3.4!) USER MOD Set 3.2: A 53 HIS : no HE2:sc= -0.199 K(o=-1.8,f=-4.8!) USER MOD Set 4.1: A 17 HIS : no HD1:sc= -0.29 X(o=-1,f=-0.8) USER MOD Set 4.2: A 30 HIS : no HE2:sc= -0.719 X(o=-1,f=-0.66) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.018 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN :FLIP amide:sc= -0.703 F(o=-2.2!,f=-0.7) USER MOD Single : A 9 LYS NZ :NH3+ 158:sc= -0.735 (180deg=-1.78!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0141) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= -0.0729 USER MOD Single : A 33 THR OG1 : rot 0:sc= 0.128 USER MOD Single : A 36 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0142) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot -174:sc= 1.16 USER MOD Single : A 46 LYS NZ :NH3+ 133:sc= 0.246 (180deg=-2.74!) USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 157:sc= 0.722 (180deg=-0.146) USER MOD Single : A 51 THR OG1 : rot -140:sc= 0 USER MOD Single : A 52 CYS SG : rot -54:sc= -0.0562 USER MOD Single : A 54 LYS NZ :NH3+ -158:sc= -0.85 (180deg=-1.83) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 62 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 CYS SG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -169:sc= 1.23 (180deg=1.18) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 -4.501 -7.925 -10.078 1.00 0.00 N ATOM 14 CA ASP A 2 -3.941 -6.583 -10.106 1.00 0.00 C ATOM 15 C ASP A 2 -4.194 -5.889 -8.774 1.00 0.00 C ATOM 16 O ASP A 2 -3.275 -5.319 -8.202 1.00 0.00 O ATOM 17 CB ASP A 2 -4.591 -5.788 -11.258 1.00 0.00 C ATOM 18 CG ASP A 2 -6.119 -5.764 -11.243 1.00 0.00 C ATOM 19 OD1 ASP A 2 -6.697 -6.661 -10.583 1.00 0.00 O ATOM 20 OD2 ASP A 2 -6.676 -4.853 -11.885 1.00 0.00 O ATOM 0 HA ASP A 2 -2.865 -6.636 -10.269 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.226 -4.762 -11.223 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.258 -6.212 -12.205 1.00 0.00 H new ATOM 25 N VAL A 3 -5.428 -5.973 -8.297 1.00 0.00 N ATOM 26 CA VAL A 3 -5.891 -5.589 -6.971 1.00 0.00 C ATOM 27 C VAL A 3 -5.756 -6.793 -6.027 1.00 0.00 C ATOM 28 O VAL A 3 -5.868 -7.944 -6.464 1.00 0.00 O ATOM 29 CB VAL A 3 -7.343 -5.088 -7.090 1.00 0.00 C ATOM 30 CG1 VAL A 3 -8.038 -4.918 -5.734 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.368 -3.742 -7.828 1.00 0.00 C ATOM 0 H VAL A 3 -6.188 -6.339 -8.870 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.291 -4.781 -6.553 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.888 -5.852 -7.645 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.057 -4.563 -5.889 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.063 -5.876 -5.215 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.489 -4.194 -5.132 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.397 -3.391 -7.910 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.779 -3.012 -7.273 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.946 -3.866 -8.825 1.00 0.00 H new ATOM 41 N VAL A 4 -5.489 -6.546 -4.740 1.00 0.00 N ATOM 42 CA VAL A 4 -5.356 -7.579 -3.708 1.00 0.00 C ATOM 43 C VAL A 4 -6.029 -7.108 -2.405 1.00 0.00 C ATOM 44 O VAL A 4 -5.404 -7.079 -1.352 1.00 0.00 O ATOM 45 CB VAL A 4 -3.867 -7.954 -3.501 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.723 -9.258 -2.699 1.00 0.00 C ATOM 47 CG2 VAL A 4 -3.105 -8.156 -4.819 1.00 0.00 C ATOM 0 H VAL A 4 -5.356 -5.601 -4.379 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.867 -8.485 -4.033 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.441 -7.108 -2.962 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.666 -9.492 -2.572 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.188 -9.137 -1.721 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.213 -10.071 -3.235 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.069 -8.416 -4.604 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.571 -8.960 -5.389 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.134 -7.235 -5.401 1.00 0.00 H new ATOM 57 N THR A 5 -7.299 -6.704 -2.468 1.00 0.00 N ATOM 58 CA THR A 5 -8.051 -6.224 -1.311 1.00 0.00 C ATOM 59 C THR A 5 -7.947 -7.160 -0.101 1.00 0.00 C ATOM 60 O THR A 5 -8.113 -8.369 -0.250 1.00 0.00 O ATOM 61 CB THR A 5 -9.518 -6.066 -1.729 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.554 -5.254 -2.887 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.387 -5.451 -0.622 1.00 0.00 C ATOM 0 H THR A 5 -7.839 -6.701 -3.334 1.00 0.00 H new ATOM 0 HA THR A 5 -7.625 -5.271 -0.997 1.00 0.00 H new ATOM 0 HB THR A 5 -9.932 -7.054 -1.927 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.483 -5.138 -3.177 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.415 -5.363 -0.973 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.359 -6.090 0.260 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.005 -4.463 -0.366 1.00 0.00 H new ATOM 71 N TYR A 6 -7.754 -6.587 1.093 1.00 0.00 N ATOM 72 CA TYR A 6 -7.924 -7.285 2.363 1.00 0.00 C ATOM 73 C TYR A 6 -9.119 -6.667 3.089 1.00 0.00 C ATOM 74 O TYR A 6 -9.288 -5.446 3.077 1.00 0.00 O ATOM 75 CB TYR A 6 -6.655 -7.176 3.220 1.00 0.00 C ATOM 76 CG TYR A 6 -5.567 -8.175 2.876 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.729 -7.967 1.765 1.00 0.00 C ATOM 78 CD2 TYR A 6 -5.370 -9.302 3.696 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.701 -8.881 1.475 1.00 0.00 C ATOM 80 CE2 TYR A 6 -4.346 -10.219 3.400 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.511 -10.006 2.291 1.00 0.00 C ATOM 82 OH TYR A 6 -2.553 -10.923 1.976 1.00 0.00 O ATOM 0 H TYR A 6 -7.472 -5.613 1.200 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.103 -8.345 2.182 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.250 -6.169 3.118 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.929 -7.304 4.267 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.876 -7.103 1.134 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.006 -9.463 4.554 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.057 -8.717 0.624 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.202 -11.087 4.026 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.553 -11.639 2.645 1.00 0.00 H new ATOM 92 N GLU A 7 -9.953 -7.504 3.709 1.00 0.00 N ATOM 93 CA GLU A 7 -11.015 -7.068 4.603 1.00 0.00 C ATOM 94 C GLU A 7 -10.435 -6.932 6.015 1.00 0.00 C ATOM 95 O GLU A 7 -9.495 -7.646 6.363 1.00 0.00 O ATOM 96 CB GLU A 7 -12.219 -8.012 4.474 1.00 0.00 C ATOM 97 CG GLU A 7 -11.959 -9.447 4.957 1.00 0.00 C ATOM 98 CD GLU A 7 -12.299 -9.663 6.432 1.00 0.00 C ATOM 99 OE1 GLU A 7 -12.523 -8.651 7.133 1.00 0.00 O ATOM 100 OE2 GLU A 7 -12.351 -10.848 6.823 1.00 0.00 O ATOM 0 H GLU A 7 -9.905 -8.517 3.599 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.401 -6.084 4.337 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -13.052 -7.597 5.041 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.529 -8.044 3.429 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.546 -10.138 4.352 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.910 -9.693 4.794 1.00 0.00 H new ATOM 107 N ASN A 8 -10.894 -5.934 6.778 1.00 0.00 N ATOM 108 CA ASN A 8 -10.293 -5.537 8.048 1.00 0.00 C ATOM 109 C ASN A 8 -11.376 -4.812 8.833 1.00 0.00 C ATOM 110 O ASN A 8 -12.211 -4.136 8.231 1.00 0.00 O ATOM 111 CB ASN A 8 -9.070 -4.603 7.878 1.00 0.00 C ATOM 112 CG ASN A 8 -8.378 -4.733 6.525 1.00 0.00 C ATOM 113 OD1 ASN A 8 -8.969 -4.129 5.503 1.00 0.00 O flip ATOM 114 ND2 ASN A 8 -7.348 -5.377 6.385 1.00 0.00 N flip ATOM 0 H ASN A 8 -11.707 -5.373 6.523 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.926 -6.427 8.559 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.392 -3.570 8.013 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.349 -4.818 8.666 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.917 -5.830 7.190 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.920 -5.461 5.463 1.00 0.00 H new ATOM 121 N LYS A 9 -11.353 -4.914 10.163 1.00 0.00 N ATOM 122 CA LYS A 9 -12.419 -4.386 11.009 1.00 0.00 C ATOM 123 C LYS A 9 -12.568 -2.875 10.806 1.00 0.00 C ATOM 124 O LYS A 9 -13.680 -2.359 10.750 1.00 0.00 O ATOM 125 CB LYS A 9 -12.156 -4.690 12.489 1.00 0.00 C ATOM 126 CG LYS A 9 -11.827 -6.168 12.769 1.00 0.00 C ATOM 127 CD LYS A 9 -11.497 -6.445 14.245 1.00 0.00 C ATOM 128 CE LYS A 9 -10.029 -6.170 14.618 1.00 0.00 C ATOM 129 NZ LYS A 9 -9.657 -4.751 14.476 1.00 0.00 N ATOM 0 H LYS A 9 -10.597 -5.363 10.680 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.347 -4.878 10.717 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.329 -4.071 12.836 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.033 -4.406 13.070 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.674 -6.785 12.471 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.981 -6.469 12.151 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.142 -5.831 14.873 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.730 -7.486 14.470 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.856 -6.484 15.647 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.379 -6.776 13.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.825 -4.549 15.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.432 -4.549 13.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.451 -4.152 14.780 1.00 0.00 H new ATOM 143 N LYS A 10 -11.439 -2.163 10.702 1.00 0.00 N ATOM 144 CA LYS A 10 -11.450 -0.725 10.457 1.00 0.00 C ATOM 145 C LYS A 10 -11.976 -0.337 9.072 1.00 0.00 C ATOM 146 O LYS A 10 -12.193 0.850 8.843 1.00 0.00 O ATOM 147 CB LYS A 10 -10.055 -0.131 10.693 1.00 0.00 C ATOM 148 CG LYS A 10 -9.792 0.090 12.185 1.00 0.00 C ATOM 149 CD LYS A 10 -10.488 1.363 12.696 1.00 0.00 C ATOM 150 CE LYS A 10 -10.286 1.524 14.209 1.00 0.00 C ATOM 151 NZ LYS A 10 -10.972 2.724 14.734 1.00 0.00 N ATOM 0 H LYS A 10 -10.506 -2.566 10.785 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.154 -0.301 11.173 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.298 -0.800 10.283 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.966 0.816 10.161 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.147 -0.772 12.750 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.719 0.166 12.359 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.089 2.234 12.176 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.553 1.316 12.470 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.662 0.638 14.721 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.220 1.591 14.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.810 2.796 15.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.596 3.572 14.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.993 2.649 14.549 1.00 0.00 H new ATOM 165 N GLY A 11 -12.177 -1.296 8.165 1.00 0.00 N ATOM 166 CA GLY A 11 -12.729 -1.045 6.848 1.00 0.00 C ATOM 167 C GLY A 11 -11.945 -1.820 5.798 1.00 0.00 C ATOM 168 O GLY A 11 -10.730 -2.003 5.938 1.00 0.00 O ATOM 0 H GLY A 11 -11.956 -2.277 8.335 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.778 -1.341 6.822 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.693 0.022 6.627 1.00 0.00 H new ATOM 172 N ASN A 12 -12.643 -2.275 4.752 1.00 0.00 N ATOM 173 CA ASN A 12 -12.044 -2.987 3.629 1.00 0.00 C ATOM 174 C ASN A 12 -10.959 -2.115 3.019 1.00 0.00 C ATOM 175 O ASN A 12 -11.215 -0.943 2.753 1.00 0.00 O ATOM 176 CB ASN A 12 -13.095 -3.319 2.562 1.00 0.00 C ATOM 177 CG ASN A 12 -14.001 -4.462 2.997 1.00 0.00 C ATOM 178 OD1 ASN A 12 -15.016 -4.242 3.647 1.00 0.00 O ATOM 179 ND2 ASN A 12 -13.644 -5.694 2.644 1.00 0.00 N ATOM 0 H ASN A 12 -13.652 -2.155 4.665 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.621 -3.924 3.991 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.698 -2.434 2.359 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.596 -3.585 1.630 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.222 -6.490 2.915 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.792 -5.843 2.103 1.00 0.00 H new ATOM 186 N VAL A 13 -9.763 -2.680 2.833 1.00 0.00 N ATOM 187 CA VAL A 13 -8.575 -1.963 2.417 1.00 0.00 C ATOM 188 C VAL A 13 -8.124 -2.505 1.060 1.00 0.00 C ATOM 189 O VAL A 13 -7.680 -3.649 0.940 1.00 0.00 O ATOM 190 CB VAL A 13 -7.506 -2.005 3.531 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.584 -3.222 3.530 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.610 -0.777 3.445 1.00 0.00 C ATOM 0 H VAL A 13 -9.600 -3.677 2.974 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.777 -0.902 2.270 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.095 -2.048 4.447 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.876 -3.143 4.355 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.178 -4.128 3.647 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.039 -3.265 2.587 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.860 -0.818 4.235 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.114 -0.756 2.475 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.214 0.123 3.563 1.00 0.00 H new ATOM 202 N THR A 14 -8.283 -1.689 0.020 1.00 0.00 N ATOM 203 CA THR A 14 -7.806 -2.005 -1.311 1.00 0.00 C ATOM 204 C THR A 14 -6.276 -1.959 -1.305 1.00 0.00 C ATOM 205 O THR A 14 -5.698 -0.922 -0.989 1.00 0.00 O ATOM 206 CB THR A 14 -8.395 -0.990 -2.298 1.00 0.00 C ATOM 207 OG1 THR A 14 -9.784 -0.870 -2.057 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.167 -1.410 -3.752 1.00 0.00 C ATOM 0 H THR A 14 -8.751 -0.785 0.085 1.00 0.00 H new ATOM 0 HA THR A 14 -8.120 -3.003 -1.617 1.00 0.00 H new ATOM 0 HB THR A 14 -7.892 -0.035 -2.145 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.170 -0.222 -2.682 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.600 -0.664 -4.418 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.097 -1.491 -3.944 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.642 -2.375 -3.931 1.00 0.00 H new ATOM 216 N PHE A 15 -5.626 -3.073 -1.649 1.00 0.00 N ATOM 217 CA PHE A 15 -4.231 -3.072 -2.064 1.00 0.00 C ATOM 218 C PHE A 15 -4.242 -3.092 -3.580 1.00 0.00 C ATOM 219 O PHE A 15 -5.061 -3.798 -4.171 1.00 0.00 O ATOM 220 CB PHE A 15 -3.490 -4.329 -1.608 1.00 0.00 C ATOM 221 CG PHE A 15 -3.071 -4.440 -0.160 1.00 0.00 C ATOM 222 CD1 PHE A 15 -4.027 -4.347 0.868 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.799 -4.973 0.125 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.695 -4.746 2.173 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.470 -5.362 1.429 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.417 -5.243 2.455 1.00 0.00 C ATOM 0 H PHE A 15 -6.056 -3.998 -1.646 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.732 -2.205 -1.632 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.123 -5.187 -1.835 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.593 -4.424 -2.220 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.016 -3.969 0.654 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.073 -5.082 -0.667 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.428 -4.669 2.962 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.487 -5.754 1.644 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.161 -5.535 3.463 1.00 0.00 H new ATOM 236 N ASP A 16 -3.295 -2.386 -4.188 1.00 0.00 N ATOM 237 CA ASP A 16 -3.128 -2.326 -5.619 1.00 0.00 C ATOM 238 C ASP A 16 -1.718 -2.827 -5.874 1.00 0.00 C ATOM 239 O ASP A 16 -0.782 -2.429 -5.181 1.00 0.00 O ATOM 240 CB ASP A 16 -3.298 -0.882 -6.071 1.00 0.00 C ATOM 241 CG ASP A 16 -4.758 -0.492 -6.212 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.292 -0.743 -7.312 1.00 0.00 O ATOM 243 OD2 ASP A 16 -5.299 0.059 -5.230 1.00 0.00 O ATOM 0 H ASP A 16 -2.609 -1.829 -3.678 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.856 -2.925 -6.167 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.815 -0.219 -5.353 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.792 -0.740 -7.026 1.00 0.00 H new ATOM 248 N HIS A 17 -1.593 -3.736 -6.833 1.00 0.00 N ATOM 249 CA HIS A 17 -0.364 -4.405 -7.197 1.00 0.00 C ATOM 250 C HIS A 17 -0.014 -3.997 -8.617 1.00 0.00 C ATOM 251 O HIS A 17 0.974 -3.292 -8.828 1.00 0.00 O ATOM 252 CB HIS A 17 -0.528 -5.934 -7.038 1.00 0.00 C ATOM 253 CG HIS A 17 0.751 -6.685 -6.766 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.139 -7.873 -7.344 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.751 -6.298 -5.916 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.369 -8.165 -6.885 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.795 -7.222 -6.025 1.00 0.00 N ATOM 0 H HIS A 17 -2.386 -4.036 -7.400 1.00 0.00 H new ATOM 0 HA HIS A 17 0.456 -4.114 -6.541 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.226 -6.127 -6.223 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.980 -6.333 -7.946 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.737 -5.430 -5.273 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.938 -9.038 -7.168 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.697 -7.188 -5.549 1.00 0.00 H new ATOM 265 N LYS A 18 -0.836 -4.397 -9.596 1.00 0.00 N ATOM 266 CA LYS A 18 -0.477 -4.098 -10.979 1.00 0.00 C ATOM 267 C LYS A 18 -0.643 -2.598 -11.210 1.00 0.00 C ATOM 268 O LYS A 18 0.296 -1.929 -11.634 1.00 0.00 O ATOM 269 CB LYS A 18 -1.276 -4.941 -11.979 1.00 0.00 C ATOM 270 CG LYS A 18 -0.785 -4.861 -13.435 1.00 0.00 C ATOM 271 CD LYS A 18 0.426 -5.760 -13.751 1.00 0.00 C ATOM 272 CE LYS A 18 1.765 -5.005 -13.728 1.00 0.00 C ATOM 273 NZ LYS A 18 2.894 -5.877 -14.119 1.00 0.00 N ATOM 0 H LYS A 18 -1.711 -4.904 -9.464 1.00 0.00 H new ATOM 0 HA LYS A 18 0.565 -4.369 -11.150 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.247 -5.982 -11.658 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.319 -4.626 -11.945 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.606 -5.133 -14.098 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.523 -3.827 -13.661 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.464 -6.575 -13.028 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.288 -6.212 -14.733 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.713 -4.152 -14.405 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.941 -4.608 -12.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.779 -5.332 -14.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.959 -6.677 -13.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.738 -6.235 -15.083 1.00 0.00 H new ATOM 287 N ALA A 19 -1.827 -2.080 -10.876 1.00 0.00 N ATOM 288 CA ALA A 19 -2.165 -0.671 -11.013 1.00 0.00 C ATOM 289 C ALA A 19 -1.129 0.218 -10.322 1.00 0.00 C ATOM 290 O ALA A 19 -0.709 1.231 -10.878 1.00 0.00 O ATOM 291 CB ALA A 19 -3.566 -0.429 -10.447 1.00 0.00 C ATOM 0 H ALA A 19 -2.588 -2.643 -10.496 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.158 -0.407 -12.070 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.822 0.626 -10.548 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.289 -1.032 -10.996 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.586 -0.708 -9.393 1.00 0.00 H new ATOM 297 N HIS A 20 -0.691 -0.154 -9.112 1.00 0.00 N ATOM 298 CA HIS A 20 0.364 0.603 -8.450 1.00 0.00 C ATOM 299 C HIS A 20 1.667 0.480 -9.241 1.00 0.00 C ATOM 300 O HIS A 20 2.304 1.494 -9.536 1.00 0.00 O ATOM 301 CB HIS A 20 0.516 0.177 -6.982 1.00 0.00 C ATOM 302 CG HIS A 20 -0.335 0.990 -6.034 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.545 1.558 -6.344 1.00 0.00 N ATOM 304 CD2 HIS A 20 0.014 1.429 -4.781 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.933 2.285 -5.286 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.012 2.258 -4.305 1.00 0.00 N ATOM 0 H HIS A 20 -1.044 -0.955 -8.587 1.00 0.00 H new ATOM 0 HA HIS A 20 0.091 1.658 -8.431 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.250 -0.876 -6.887 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.562 0.269 -6.690 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.922 1.179 -4.253 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -2.867 2.824 -5.228 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.052 2.738 -3.406 1.00 0.00 H new ATOM 314 N ALA A 21 2.072 -0.742 -9.600 1.00 0.00 N ATOM 315 CA ALA A 21 3.307 -0.980 -10.334 1.00 0.00 C ATOM 316 C ALA A 21 3.485 -0.062 -11.547 1.00 0.00 C ATOM 317 O ALA A 21 4.614 0.333 -11.826 1.00 0.00 O ATOM 318 CB ALA A 21 3.418 -2.442 -10.748 1.00 0.00 C ATOM 0 H ALA A 21 1.549 -1.591 -9.387 1.00 0.00 H new ATOM 0 HA ALA A 21 4.117 -0.738 -9.646 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.348 -2.596 -11.295 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.411 -3.073 -9.859 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.574 -2.704 -11.386 1.00 0.00 H new ATOM 324 N GLU A 22 2.406 0.292 -12.251 1.00 0.00 N ATOM 325 CA GLU A 22 2.472 1.226 -13.375 1.00 0.00 C ATOM 326 C GLU A 22 3.187 2.532 -13.009 1.00 0.00 C ATOM 327 O GLU A 22 3.940 3.076 -13.813 1.00 0.00 O ATOM 328 CB GLU A 22 1.070 1.537 -13.905 1.00 0.00 C ATOM 329 CG GLU A 22 0.330 0.252 -14.281 1.00 0.00 C ATOM 330 CD GLU A 22 -0.963 0.516 -15.040 1.00 0.00 C ATOM 331 OE1 GLU A 22 -0.999 1.520 -15.784 1.00 0.00 O ATOM 332 OE2 GLU A 22 -1.888 -0.306 -14.867 1.00 0.00 O ATOM 0 H GLU A 22 1.468 -0.059 -12.058 1.00 0.00 H new ATOM 0 HA GLU A 22 3.055 0.735 -14.154 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.503 2.080 -13.148 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.143 2.188 -14.776 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.983 -0.373 -14.891 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.106 -0.311 -13.375 1.00 0.00 H new ATOM 339 N LYS A 23 2.932 3.050 -11.805 1.00 0.00 N ATOM 340 CA LYS A 23 3.635 4.210 -11.278 1.00 0.00 C ATOM 341 C LYS A 23 4.929 3.756 -10.602 1.00 0.00 C ATOM 342 O LYS A 23 5.997 4.304 -10.860 1.00 0.00 O ATOM 343 CB LYS A 23 2.719 4.959 -10.296 1.00 0.00 C ATOM 344 CG LYS A 23 1.739 5.893 -11.017 1.00 0.00 C ATOM 345 CD LYS A 23 2.422 7.230 -11.355 1.00 0.00 C ATOM 346 CE LYS A 23 1.487 8.203 -12.088 1.00 0.00 C ATOM 347 NZ LYS A 23 1.116 7.720 -13.434 1.00 0.00 N ATOM 0 H LYS A 23 2.229 2.672 -11.170 1.00 0.00 H new ATOM 0 HA LYS A 23 3.896 4.893 -12.086 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.160 4.237 -9.701 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.329 5.539 -9.603 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.381 5.419 -11.931 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.867 6.072 -10.388 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.776 7.696 -10.435 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.299 7.039 -11.974 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.584 8.350 -11.496 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.973 9.175 -12.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.555 8.447 -13.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.978 7.523 -13.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.554 6.849 -13.348 1.00 0.00 H new ATOM 361 N LEU A 24 4.817 2.791 -9.691 1.00 0.00 N ATOM 362 CA LEU A 24 5.862 2.452 -8.748 1.00 0.00 C ATOM 363 C LEU A 24 7.059 1.717 -9.342 1.00 0.00 C ATOM 364 O LEU A 24 8.194 2.004 -8.967 1.00 0.00 O ATOM 365 CB LEU A 24 5.239 1.593 -7.656 1.00 0.00 C ATOM 366 CG LEU A 24 4.556 2.467 -6.599 1.00 0.00 C ATOM 367 CD1 LEU A 24 3.184 3.011 -6.986 1.00 0.00 C ATOM 368 CD2 LEU A 24 4.345 1.625 -5.353 1.00 0.00 C ATOM 0 H LEU A 24 3.980 2.217 -9.592 1.00 0.00 H new ATOM 0 HA LEU A 24 6.263 3.393 -8.373 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.512 0.910 -8.095 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.008 0.980 -7.186 1.00 0.00 H new ATOM 0 HG LEU A 24 5.216 3.323 -6.462 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.789 3.616 -6.170 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.276 3.626 -7.881 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.506 2.181 -7.184 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.859 2.227 -4.585 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.716 0.769 -5.595 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.309 1.274 -4.983 1.00 0.00 H new ATOM 380 N GLY A 25 6.822 0.718 -10.190 1.00 0.00 N ATOM 381 CA GLY A 25 7.906 -0.013 -10.822 1.00 0.00 C ATOM 382 C GLY A 25 8.573 -1.060 -9.927 1.00 0.00 C ATOM 383 O GLY A 25 9.786 -1.225 -9.992 1.00 0.00 O ATOM 0 H GLY A 25 5.889 0.400 -10.452 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.522 -0.508 -11.714 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.663 0.699 -11.153 1.00 0.00 H new ATOM 387 N CYS A 26 7.780 -1.777 -9.120 1.00 0.00 N ATOM 388 CA CYS A 26 8.186 -2.901 -8.264 1.00 0.00 C ATOM 389 C CYS A 26 9.114 -2.466 -7.122 1.00 0.00 C ATOM 390 O CYS A 26 8.730 -2.532 -5.952 1.00 0.00 O ATOM 391 CB CYS A 26 8.764 -4.090 -9.016 1.00 0.00 C ATOM 392 SG CYS A 26 7.976 -4.542 -10.593 1.00 0.00 S ATOM 0 H CYS A 26 6.783 -1.578 -9.042 1.00 0.00 H new ATOM 0 HA CYS A 26 7.252 -3.252 -7.826 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.817 -3.887 -9.211 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.724 -4.958 -8.358 1.00 0.00 H new ATOM 0 HG CYS A 26 8.587 -5.569 -11.105 1.00 0.00 H new ATOM 397 N ASP A 27 10.322 -2.003 -7.456 1.00 0.00 N ATOM 398 CA ASP A 27 11.411 -1.700 -6.531 1.00 0.00 C ATOM 399 C ASP A 27 11.126 -0.493 -5.621 1.00 0.00 C ATOM 400 O ASP A 27 11.977 -0.098 -4.827 1.00 0.00 O ATOM 401 CB ASP A 27 12.718 -1.507 -7.316 1.00 0.00 C ATOM 402 CG ASP A 27 13.201 -2.797 -7.964 1.00 0.00 C ATOM 403 OD1 ASP A 27 12.569 -3.202 -8.962 1.00 0.00 O ATOM 404 OD2 ASP A 27 14.189 -3.367 -7.447 1.00 0.00 O ATOM 0 H ASP A 27 10.577 -1.821 -8.427 1.00 0.00 H new ATOM 0 HA ASP A 27 11.509 -2.553 -5.860 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.568 -0.751 -8.086 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.490 -1.130 -6.645 1.00 0.00 H new ATOM 409 N ALA A 28 9.939 0.113 -5.725 1.00 0.00 N ATOM 410 CA ALA A 28 9.463 1.107 -4.771 1.00 0.00 C ATOM 411 C ALA A 28 8.793 0.446 -3.559 1.00 0.00 C ATOM 412 O ALA A 28 8.647 1.093 -2.525 1.00 0.00 O ATOM 413 CB ALA A 28 8.494 2.060 -5.468 1.00 0.00 C ATOM 0 H ALA A 28 9.281 -0.077 -6.480 1.00 0.00 H new ATOM 0 HA ALA A 28 10.320 1.670 -4.401 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.138 2.803 -4.754 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.005 2.562 -6.290 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.646 1.496 -5.858 1.00 0.00 H new ATOM 419 N CYS A 29 8.353 -0.813 -3.691 1.00 0.00 N ATOM 420 CA CYS A 29 7.785 -1.604 -2.601 1.00 0.00 C ATOM 421 C CYS A 29 8.744 -2.745 -2.261 1.00 0.00 C ATOM 422 O CYS A 29 9.099 -2.944 -1.102 1.00 0.00 O ATOM 423 CB CYS A 29 6.439 -2.169 -2.982 1.00 0.00 C ATOM 424 SG CYS A 29 5.156 -0.892 -3.080 1.00 0.00 S ATOM 0 H CYS A 29 8.385 -1.316 -4.578 1.00 0.00 H new ATOM 0 HA CYS A 29 7.647 -0.957 -1.735 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.519 -2.674 -3.945 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.144 -2.922 -2.251 1.00 0.00 H new ATOM 0 HG CYS A 29 4.024 -1.438 -3.413 1.00 0.00 H new ATOM 429 N HIS A 30 9.137 -3.514 -3.281 1.00 0.00 N ATOM 430 CA HIS A 30 10.142 -4.555 -3.183 1.00 0.00 C ATOM 431 C HIS A 30 11.521 -3.931 -3.413 1.00 0.00 C ATOM 432 O HIS A 30 11.643 -2.709 -3.442 1.00 0.00 O ATOM 433 CB HIS A 30 9.809 -5.599 -4.254 1.00 0.00 C ATOM 434 CG HIS A 30 8.456 -6.227 -4.063 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.148 -7.232 -3.173 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.346 -5.987 -4.825 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.884 -7.608 -3.424 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.350 -6.877 -4.416 1.00 0.00 N ATOM 0 H HIS A 30 8.749 -3.420 -4.220 1.00 0.00 H new ATOM 0 HA HIS A 30 10.152 -5.030 -2.202 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.850 -5.129 -5.237 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.570 -6.379 -4.242 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.764 -7.618 -2.458 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.256 -5.243 -5.603 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.365 -8.395 -2.897 1.00 0.00 H new ATOM 446 N GLU A 31 12.543 -4.760 -3.639 1.00 0.00 N ATOM 447 CA GLU A 31 13.807 -4.340 -4.221 1.00 0.00 C ATOM 448 C GLU A 31 14.498 -5.572 -4.809 1.00 0.00 C ATOM 449 O GLU A 31 14.479 -6.634 -4.185 1.00 0.00 O ATOM 450 CB GLU A 31 14.691 -3.621 -3.187 1.00 0.00 C ATOM 451 CG GLU A 31 14.908 -4.411 -1.886 1.00 0.00 C ATOM 452 CD GLU A 31 15.882 -3.700 -0.954 1.00 0.00 C ATOM 453 OE1 GLU A 31 16.991 -3.379 -1.432 1.00 0.00 O ATOM 454 OE2 GLU A 31 15.505 -3.504 0.221 1.00 0.00 O ATOM 0 H GLU A 31 12.509 -5.755 -3.417 1.00 0.00 H new ATOM 0 HA GLU A 31 13.626 -3.616 -5.016 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.661 -3.412 -3.638 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.238 -2.660 -2.944 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.953 -4.548 -1.379 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.289 -5.405 -2.122 1.00 0.00 H new ATOM 461 N GLY A 32 15.083 -5.458 -6.005 1.00 0.00 N ATOM 462 CA GLY A 32 16.019 -6.426 -6.564 1.00 0.00 C ATOM 463 C GLY A 32 15.358 -7.707 -7.077 1.00 0.00 C ATOM 464 O GLY A 32 15.519 -8.080 -8.238 1.00 0.00 O ATOM 0 H GLY A 32 14.911 -4.666 -6.625 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.564 -5.957 -7.383 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.753 -6.688 -5.802 1.00 0.00 H new ATOM 468 N THR A 33 14.663 -8.439 -6.207 1.00 0.00 N ATOM 469 CA THR A 33 13.969 -9.676 -6.529 1.00 0.00 C ATOM 470 C THR A 33 12.809 -9.813 -5.540 1.00 0.00 C ATOM 471 O THR A 33 13.059 -10.004 -4.351 1.00 0.00 O ATOM 472 CB THR A 33 14.946 -10.860 -6.432 1.00 0.00 C ATOM 473 OG1 THR A 33 16.001 -10.699 -7.362 1.00 0.00 O ATOM 474 CG2 THR A 33 14.260 -12.197 -6.732 1.00 0.00 C ATOM 0 H THR A 33 14.567 -8.174 -5.227 1.00 0.00 H new ATOM 0 HA THR A 33 13.581 -9.666 -7.548 1.00 0.00 H new ATOM 0 HB THR A 33 15.323 -10.872 -5.409 1.00 0.00 H new ATOM 0 HG1 THR A 33 15.872 -9.866 -7.861 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.987 -13.005 -6.652 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.455 -12.361 -6.016 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.850 -12.177 -7.742 1.00 0.00 H new ATOM 482 N PRO A 34 11.549 -9.686 -5.983 1.00 0.00 N ATOM 483 CA PRO A 34 10.409 -9.786 -5.091 1.00 0.00 C ATOM 484 C PRO A 34 10.200 -11.241 -4.668 1.00 0.00 C ATOM 485 O PRO A 34 10.682 -12.166 -5.319 1.00 0.00 O ATOM 486 CB PRO A 34 9.226 -9.253 -5.898 1.00 0.00 C ATOM 487 CG PRO A 34 9.592 -9.632 -7.330 1.00 0.00 C ATOM 488 CD PRO A 34 11.113 -9.476 -7.354 1.00 0.00 C ATOM 0 HA PRO A 34 10.542 -9.219 -4.170 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.286 -9.709 -5.587 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.111 -8.175 -5.782 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.288 -10.652 -7.567 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.109 -8.978 -8.056 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.571 -10.201 -8.026 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.400 -8.486 -7.709 1.00 0.00 H new ATOM 496 N ALA A 35 9.461 -11.435 -3.574 1.00 0.00 N ATOM 497 CA ALA A 35 9.167 -12.755 -3.023 1.00 0.00 C ATOM 498 C ALA A 35 7.867 -12.718 -2.231 1.00 0.00 C ATOM 499 O ALA A 35 6.994 -13.562 -2.401 1.00 0.00 O ATOM 500 CB ALA A 35 10.337 -13.236 -2.157 1.00 0.00 C ATOM 0 H ALA A 35 9.046 -10.670 -3.041 1.00 0.00 H new ATOM 0 HA ALA A 35 9.039 -13.465 -3.840 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.108 -14.221 -1.751 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.240 -13.295 -2.765 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.496 -12.534 -1.338 1.00 0.00 H new ATOM 506 N LYS A 36 7.769 -11.712 -1.367 1.00 0.00 N ATOM 507 CA LYS A 36 6.641 -11.297 -0.562 1.00 0.00 C ATOM 508 C LYS A 36 6.972 -9.926 0.036 1.00 0.00 C ATOM 509 O LYS A 36 8.042 -9.390 -0.254 1.00 0.00 O ATOM 510 CB LYS A 36 6.352 -12.343 0.499 1.00 0.00 C ATOM 511 CG LYS A 36 7.525 -12.593 1.440 1.00 0.00 C ATOM 512 CD LYS A 36 7.029 -13.479 2.584 1.00 0.00 C ATOM 513 CE LYS A 36 6.625 -12.681 3.834 1.00 0.00 C ATOM 514 NZ LYS A 36 7.791 -12.118 4.548 1.00 0.00 N ATOM 0 H LYS A 36 8.572 -11.105 -1.201 1.00 0.00 H new ATOM 0 HA LYS A 36 5.735 -11.206 -1.161 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.488 -12.027 1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.082 -13.279 0.011 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.344 -13.078 0.909 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.911 -11.650 1.827 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.174 -14.061 2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.812 -14.189 2.851 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.955 -11.871 3.544 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.067 -13.329 4.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.477 -11.692 5.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.476 -12.875 4.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.241 -11.390 3.957 1.00 0.00 H new ATOM 528 N ILE A 37 6.103 -9.409 0.906 1.00 0.00 N ATOM 529 CA ILE A 37 6.363 -8.306 1.826 1.00 0.00 C ATOM 530 C ILE A 37 5.668 -8.707 3.132 1.00 0.00 C ATOM 531 O ILE A 37 4.772 -9.550 3.102 1.00 0.00 O ATOM 532 CB ILE A 37 5.846 -6.970 1.241 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.637 -6.634 -0.036 1.00 0.00 C ATOM 534 CG2 ILE A 37 5.939 -5.818 2.255 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.372 -5.242 -0.614 1.00 0.00 C ATOM 0 H ILE A 37 5.152 -9.768 0.990 1.00 0.00 H new ATOM 0 HA ILE A 37 7.426 -8.137 1.998 1.00 0.00 H new ATOM 0 HB ILE A 37 4.790 -7.091 0.999 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.702 -6.725 0.180 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.402 -7.378 -0.797 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.565 -4.901 1.799 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.340 -6.057 3.133 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.978 -5.678 2.552 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.975 -5.100 -1.511 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.316 -5.148 -0.868 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.636 -4.485 0.124 1.00 0.00 H new ATOM 547 N ALA A 38 6.113 -8.177 4.277 1.00 0.00 N ATOM 548 CA ALA A 38 5.436 -8.348 5.559 1.00 0.00 C ATOM 549 C ALA A 38 4.523 -7.141 5.778 1.00 0.00 C ATOM 550 O ALA A 38 4.987 -6.008 5.669 1.00 0.00 O ATOM 551 CB ALA A 38 6.472 -8.459 6.680 1.00 0.00 C ATOM 0 H ALA A 38 6.961 -7.613 4.336 1.00 0.00 H new ATOM 0 HA ALA A 38 4.841 -9.261 5.562 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.962 -8.586 7.635 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.117 -9.318 6.495 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.075 -7.552 6.709 1.00 0.00 H new ATOM 557 N ILE A 39 3.239 -7.379 6.044 1.00 0.00 N ATOM 558 CA ILE A 39 2.197 -6.362 6.143 1.00 0.00 C ATOM 559 C ILE A 39 1.771 -6.162 7.603 1.00 0.00 C ATOM 560 O ILE A 39 2.188 -6.918 8.480 1.00 0.00 O ATOM 561 CB ILE A 39 1.063 -6.786 5.187 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.438 -6.428 3.739 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.354 -6.316 5.530 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.460 -4.928 3.402 1.00 0.00 C ATOM 0 H ILE A 39 2.884 -8.322 6.202 1.00 0.00 H new ATOM 0 HA ILE A 39 2.547 -5.377 5.834 1.00 0.00 H new ATOM 0 HB ILE A 39 0.992 -7.866 5.317 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.423 -6.843 3.526 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.733 -6.921 3.069 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.051 -6.684 4.777 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.639 -6.703 6.508 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.381 -5.227 5.548 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.737 -4.794 2.356 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.471 -4.502 3.573 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.188 -4.423 4.037 1.00 0.00 H new ATOM 576 N ASP A 40 0.981 -5.104 7.843 1.00 0.00 N ATOM 577 CA ASP A 40 0.531 -4.658 9.159 1.00 0.00 C ATOM 578 C ASP A 40 1.755 -4.310 10.027 1.00 0.00 C ATOM 579 O ASP A 40 2.848 -4.118 9.490 1.00 0.00 O ATOM 580 CB ASP A 40 -0.441 -5.704 9.752 1.00 0.00 C ATOM 581 CG ASP A 40 -1.084 -5.285 11.069 1.00 0.00 C ATOM 582 OD1 ASP A 40 -1.093 -4.060 11.323 1.00 0.00 O ATOM 583 OD2 ASP A 40 -1.415 -6.185 11.867 1.00 0.00 O ATOM 0 H ASP A 40 0.627 -4.515 7.089 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.047 -3.736 9.103 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -1.228 -5.906 9.025 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.098 -6.639 9.905 1.00 0.00 H new ATOM 588 N LYS A 41 1.585 -4.170 11.342 1.00 0.00 N ATOM 589 CA LYS A 41 2.615 -4.298 12.367 1.00 0.00 C ATOM 590 C LYS A 41 3.910 -3.575 11.994 1.00 0.00 C ATOM 591 O LYS A 41 4.949 -4.194 11.769 1.00 0.00 O ATOM 592 CB LYS A 41 2.839 -5.781 12.711 1.00 0.00 C ATOM 593 CG LYS A 41 1.501 -6.520 12.871 1.00 0.00 C ATOM 594 CD LYS A 41 1.569 -7.735 13.800 1.00 0.00 C ATOM 595 CE LYS A 41 1.483 -7.289 15.267 1.00 0.00 C ATOM 596 NZ LYS A 41 1.419 -8.437 16.194 1.00 0.00 N ATOM 0 H LYS A 41 0.672 -3.952 11.740 1.00 0.00 H new ATOM 0 HA LYS A 41 2.259 -3.796 13.267 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.428 -6.255 11.926 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.415 -5.861 13.633 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.756 -5.823 13.255 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.157 -6.845 11.889 1.00 0.00 H new ATOM 0 HD2 LYS A 41 0.753 -8.421 13.573 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.499 -8.278 13.632 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.350 -6.675 15.510 1.00 0.00 H new ATOM 0 HE3 LYS A 41 0.601 -6.663 15.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.362 -8.090 17.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.578 -9.010 15.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.272 -9.021 16.083 1.00 0.00 H new ATOM 610 N LYS A 42 3.836 -2.242 11.938 1.00 0.00 N ATOM 611 CA LYS A 42 4.977 -1.366 11.694 1.00 0.00 C ATOM 612 C LYS A 42 5.537 -1.509 10.263 1.00 0.00 C ATOM 613 O LYS A 42 6.619 -1.002 9.970 1.00 0.00 O ATOM 614 CB LYS A 42 5.991 -1.506 12.860 1.00 0.00 C ATOM 615 CG LYS A 42 7.311 -0.732 12.726 1.00 0.00 C ATOM 616 CD LYS A 42 8.425 -1.657 12.203 1.00 0.00 C ATOM 617 CE LYS A 42 9.564 -0.849 11.565 1.00 0.00 C ATOM 618 NZ LYS A 42 10.627 -1.723 11.024 1.00 0.00 N ATOM 0 H LYS A 42 2.960 -1.734 12.064 1.00 0.00 H new ATOM 0 HA LYS A 42 4.665 -0.322 11.705 1.00 0.00 H new ATOM 0 HB2 LYS A 42 5.500 -1.184 13.778 1.00 0.00 H new ATOM 0 HB3 LYS A 42 6.228 -2.563 12.979 1.00 0.00 H new ATOM 0 HG2 LYS A 42 7.179 0.109 12.046 1.00 0.00 H new ATOM 0 HG3 LYS A 42 7.597 -0.318 13.693 1.00 0.00 H new ATOM 0 HD2 LYS A 42 8.817 -2.258 13.023 1.00 0.00 H new ATOM 0 HD3 LYS A 42 8.012 -2.350 11.470 1.00 0.00 H new ATOM 0 HE2 LYS A 42 9.163 -0.227 10.764 1.00 0.00 H new ATOM 0 HE3 LYS A 42 9.991 -0.176 12.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 11.376 -1.138 10.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 11.028 -2.298 11.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 10.225 -2.348 10.296 1.00 0.00 H new ATOM 632 N SER A 43 4.774 -2.107 9.341 1.00 0.00 N ATOM 633 CA SER A 43 5.023 -2.020 7.908 1.00 0.00 C ATOM 634 C SER A 43 3.967 -1.101 7.280 1.00 0.00 C ATOM 635 O SER A 43 4.246 0.084 7.058 1.00 0.00 O ATOM 636 CB SER A 43 5.075 -3.426 7.298 1.00 0.00 C ATOM 637 OG SER A 43 5.361 -3.346 5.920 1.00 0.00 O ATOM 0 H SER A 43 3.958 -2.671 9.578 1.00 0.00 H new ATOM 0 HA SER A 43 5.996 -1.575 7.700 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.837 -4.021 7.801 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.122 -3.933 7.451 1.00 0.00 H new ATOM 0 HG SER A 43 5.299 -4.239 5.521 1.00 0.00 H new ATOM 643 N ALA A 44 2.754 -1.634 7.029 1.00 0.00 N ATOM 644 CA ALA A 44 1.617 -0.960 6.376 1.00 0.00 C ATOM 645 C ALA A 44 1.476 0.481 6.844 1.00 0.00 C ATOM 646 O ALA A 44 1.293 1.423 6.082 1.00 0.00 O ATOM 647 CB ALA A 44 0.325 -1.718 6.687 1.00 0.00 C ATOM 0 H ALA A 44 2.531 -2.595 7.290 1.00 0.00 H new ATOM 0 HA ALA A 44 1.804 -0.954 5.302 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.515 -1.219 6.204 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.404 -2.739 6.314 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.165 -1.737 7.765 1.00 0.00 H new ATOM 653 N HIS A 45 1.568 0.626 8.150 1.00 0.00 N ATOM 654 CA HIS A 45 1.196 1.836 8.858 1.00 0.00 C ATOM 655 C HIS A 45 2.374 2.771 9.106 1.00 0.00 C ATOM 656 O HIS A 45 2.193 3.842 9.686 1.00 0.00 O ATOM 657 CB HIS A 45 0.457 1.444 10.133 1.00 0.00 C ATOM 658 CG HIS A 45 -1.039 1.598 9.987 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.804 2.376 10.817 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.853 1.155 8.966 1.00 0.00 C ATOM 661 CE1 HIS A 45 -3.048 2.381 10.327 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.145 1.657 9.195 1.00 0.00 N ATOM 0 H HIS A 45 1.912 -0.112 8.765 1.00 0.00 H new ATOM 0 HA HIS A 45 0.526 2.424 8.230 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.693 0.410 10.386 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.807 2.062 10.960 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.551 0.532 8.137 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.876 2.903 10.784 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -3.978 1.506 8.626 1.00 0.00 H new ATOM 670 N LYS A 46 3.568 2.369 8.670 1.00 0.00 N ATOM 671 CA LYS A 46 4.816 3.042 9.011 1.00 0.00 C ATOM 672 C LYS A 46 5.430 3.671 7.775 1.00 0.00 C ATOM 673 O LYS A 46 5.835 4.837 7.790 1.00 0.00 O ATOM 674 CB LYS A 46 5.783 2.016 9.615 1.00 0.00 C ATOM 675 CG LYS A 46 7.214 2.530 9.851 1.00 0.00 C ATOM 676 CD LYS A 46 7.319 3.820 10.690 1.00 0.00 C ATOM 677 CE LYS A 46 8.468 4.746 10.256 1.00 0.00 C ATOM 678 NZ LYS A 46 8.378 5.147 8.832 1.00 0.00 N ATOM 0 H LYS A 46 3.694 1.558 8.064 1.00 0.00 H new ATOM 0 HA LYS A 46 4.618 3.833 9.735 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.376 1.671 10.565 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.829 1.150 8.955 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.787 1.746 10.346 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.684 2.706 8.883 1.00 0.00 H new ATOM 0 HD2 LYS A 46 6.378 4.366 10.621 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.456 3.552 11.738 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.464 5.639 10.881 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.419 4.242 10.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.525 6.173 8.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.107 4.648 8.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 7.438 4.902 8.461 1.00 0.00 H new ATOM 692 N ASP A 47 5.568 2.836 6.750 1.00 0.00 N ATOM 693 CA ASP A 47 6.147 3.195 5.463 1.00 0.00 C ATOM 694 C ASP A 47 5.362 2.552 4.330 1.00 0.00 C ATOM 695 O ASP A 47 4.996 3.226 3.370 1.00 0.00 O ATOM 696 CB ASP A 47 7.626 2.791 5.404 1.00 0.00 C ATOM 697 CG ASP A 47 8.488 3.719 6.240 1.00 0.00 C ATOM 698 OD1 ASP A 47 8.347 4.953 6.113 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.179 3.226 7.158 1.00 0.00 O ATOM 0 H ASP A 47 5.270 1.861 6.795 1.00 0.00 H new ATOM 0 HA ASP A 47 6.089 4.277 5.346 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.739 1.767 5.761 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.968 2.808 4.369 1.00 0.00 H new ATOM 704 N ALA A 48 5.120 1.245 4.448 1.00 0.00 N ATOM 705 CA ALA A 48 4.580 0.425 3.380 1.00 0.00 C ATOM 706 C ALA A 48 3.335 1.034 2.743 1.00 0.00 C ATOM 707 O ALA A 48 3.310 1.172 1.525 1.00 0.00 O ATOM 708 CB ALA A 48 4.301 -0.970 3.922 1.00 0.00 C ATOM 0 H ALA A 48 5.300 0.725 5.307 1.00 0.00 H new ATOM 0 HA ALA A 48 5.321 0.368 2.583 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.895 -1.595 3.127 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.228 -1.409 4.291 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.580 -0.906 4.737 1.00 0.00 H new ATOM 714 N CYS A 49 2.308 1.380 3.533 1.00 0.00 N ATOM 715 CA CYS A 49 1.090 1.987 3.013 1.00 0.00 C ATOM 716 C CYS A 49 1.017 3.466 3.426 1.00 0.00 C ATOM 717 O CYS A 49 1.167 4.341 2.577 1.00 0.00 O ATOM 718 CB CYS A 49 -0.167 1.198 3.330 1.00 0.00 C ATOM 719 SG CYS A 49 -0.139 -0.581 2.950 1.00 0.00 S ATOM 0 H CYS A 49 2.305 1.245 4.544 1.00 0.00 H new ATOM 0 HA CYS A 49 1.142 1.954 1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.382 1.315 4.392 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.997 1.648 2.785 1.00 0.00 H new ATOM 0 HG CYS A 49 -1.279 -1.113 3.278 1.00 0.00 H new ATOM 724 N LYS A 50 0.766 3.780 4.702 1.00 0.00 N ATOM 725 CA LYS A 50 0.477 5.099 5.257 1.00 0.00 C ATOM 726 C LYS A 50 1.573 6.188 5.123 1.00 0.00 C ATOM 727 O LYS A 50 1.623 7.081 5.975 1.00 0.00 O ATOM 728 CB LYS A 50 0.097 4.883 6.742 1.00 0.00 C ATOM 729 CG LYS A 50 -1.237 5.497 7.144 1.00 0.00 C ATOM 730 CD LYS A 50 -1.339 7.001 6.903 1.00 0.00 C ATOM 731 CE LYS A 50 -0.813 7.851 8.070 1.00 0.00 C ATOM 732 NZ LYS A 50 0.602 7.559 8.386 1.00 0.00 N ATOM 0 H LYS A 50 0.760 3.061 5.425 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.330 5.516 4.654 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.067 3.812 6.945 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.882 5.304 7.370 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.033 4.998 6.592 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.410 5.299 8.202 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.782 7.254 6.001 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.381 7.260 6.717 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.917 8.907 7.822 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.425 7.669 8.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.024 8.374 8.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.655 6.722 9.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.124 7.375 7.505 1.00 0.00 H new ATOM 746 N THR A 51 2.397 6.186 4.072 1.00 0.00 N ATOM 747 CA THR A 51 3.431 7.183 3.825 1.00 0.00 C ATOM 748 C THR A 51 3.418 7.597 2.346 1.00 0.00 C ATOM 749 O THR A 51 3.138 8.763 2.052 1.00 0.00 O ATOM 750 CB THR A 51 4.779 6.644 4.334 1.00 0.00 C ATOM 751 OG1 THR A 51 4.653 6.436 5.733 1.00 0.00 O ATOM 752 CG2 THR A 51 5.941 7.607 4.084 1.00 0.00 C ATOM 0 H THR A 51 2.358 5.467 3.350 1.00 0.00 H new ATOM 0 HA THR A 51 3.241 8.101 4.380 1.00 0.00 H new ATOM 0 HB THR A 51 5.005 5.725 3.793 1.00 0.00 H new ATOM 0 HG1 THR A 51 5.479 6.715 6.181 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.864 7.170 4.465 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.040 7.788 3.014 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.748 8.550 4.595 1.00 0.00 H new ATOM 760 N CYS A 52 3.686 6.665 1.420 1.00 0.00 N ATOM 761 CA CYS A 52 3.769 6.932 -0.020 1.00 0.00 C ATOM 762 C CYS A 52 2.375 7.197 -0.619 1.00 0.00 C ATOM 763 O CYS A 52 1.829 6.397 -1.369 1.00 0.00 O ATOM 764 CB CYS A 52 4.463 5.778 -0.709 1.00 0.00 C ATOM 765 SG CYS A 52 4.605 6.124 -2.498 1.00 0.00 S ATOM 0 H CYS A 52 3.854 5.687 1.657 1.00 0.00 H new ATOM 0 HA CYS A 52 4.357 7.836 -0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.453 5.627 -0.278 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.902 4.857 -0.550 1.00 0.00 H new ATOM 0 HG CYS A 52 3.429 6.393 -2.983 1.00 0.00 H new ATOM 770 N HIS A 53 1.775 8.330 -0.262 1.00 0.00 N ATOM 771 CA HIS A 53 0.434 8.730 -0.690 1.00 0.00 C ATOM 772 C HIS A 53 0.314 10.247 -0.634 1.00 0.00 C ATOM 773 O HIS A 53 -0.127 10.889 -1.587 1.00 0.00 O ATOM 774 CB HIS A 53 -0.623 8.083 0.215 1.00 0.00 C ATOM 775 CG HIS A 53 -0.798 6.608 -0.043 1.00 0.00 C ATOM 776 ND1 HIS A 53 -0.244 5.600 0.705 1.00 0.00 N ATOM 777 CD2 HIS A 53 -1.200 6.048 -1.230 1.00 0.00 C ATOM 778 CE1 HIS A 53 -0.303 4.476 -0.019 1.00 0.00 C ATOM 779 NE2 HIS A 53 -0.899 4.683 -1.201 1.00 0.00 N ATOM 0 H HIS A 53 2.219 9.015 0.350 1.00 0.00 H new ATOM 0 HA HIS A 53 0.268 8.394 -1.714 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.341 8.233 1.257 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.578 8.588 0.067 1.00 0.00 H new ATOM 0 HD1 HIS A 53 0.143 5.691 1.644 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -1.670 6.573 -2.048 1.00 0.00 H new ATOM 0 HE1 HIS A 53 0.082 3.521 0.309 1.00 0.00 H new ATOM 787 N LYS A 54 0.735 10.807 0.502 1.00 0.00 N ATOM 788 CA LYS A 54 0.767 12.233 0.788 1.00 0.00 C ATOM 789 C LYS A 54 1.793 12.924 -0.117 1.00 0.00 C ATOM 790 O LYS A 54 2.857 13.328 0.345 1.00 0.00 O ATOM 791 CB LYS A 54 1.152 12.397 2.263 1.00 0.00 C ATOM 792 CG LYS A 54 0.102 11.819 3.226 1.00 0.00 C ATOM 793 CD LYS A 54 0.728 11.013 4.376 1.00 0.00 C ATOM 794 CE LYS A 54 1.554 11.851 5.368 1.00 0.00 C ATOM 795 NZ LYS A 54 2.818 12.364 4.797 1.00 0.00 N ATOM 0 H LYS A 54 1.078 10.246 1.282 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.204 12.690 0.599 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.109 11.905 2.440 1.00 0.00 H new ATOM 0 HB3 LYS A 54 1.293 13.456 2.481 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.492 12.634 3.641 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.581 11.178 2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.067 10.506 4.922 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.368 10.238 3.953 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.951 12.692 5.711 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.780 11.243 6.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.483 12.583 5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.235 11.643 4.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.626 13.227 4.249 1.00 0.00 H new ATOM 809 N SER A 55 1.476 13.026 -1.408 1.00 0.00 N ATOM 810 CA SER A 55 2.336 13.596 -2.430 1.00 0.00 C ATOM 811 C SER A 55 1.460 14.268 -3.486 1.00 0.00 C ATOM 812 O SER A 55 1.571 15.471 -3.695 1.00 0.00 O ATOM 813 CB SER A 55 3.240 12.497 -3.011 1.00 0.00 C ATOM 814 OG SER A 55 4.196 13.028 -3.908 1.00 0.00 O ATOM 0 H SER A 55 0.582 12.701 -1.777 1.00 0.00 H new ATOM 0 HA SER A 55 2.995 14.358 -2.013 1.00 0.00 H new ATOM 0 HB2 SER A 55 3.751 11.979 -2.199 1.00 0.00 H new ATOM 0 HB3 SER A 55 2.628 11.757 -3.527 1.00 0.00 H new ATOM 0 HG SER A 55 4.755 12.303 -4.257 1.00 0.00 H new ATOM 820 N ASN A 56 0.591 13.491 -4.147 1.00 0.00 N ATOM 821 CA ASN A 56 -0.316 14.011 -5.167 1.00 0.00 C ATOM 822 C ASN A 56 -1.692 14.257 -4.546 1.00 0.00 C ATOM 823 O ASN A 56 -2.171 15.386 -4.505 1.00 0.00 O ATOM 824 CB ASN A 56 -0.378 13.040 -6.358 1.00 0.00 C ATOM 825 CG ASN A 56 -1.041 13.661 -7.588 1.00 0.00 C ATOM 826 OD1 ASN A 56 -1.041 14.875 -7.765 1.00 0.00 O ATOM 827 ND2 ASN A 56 -1.571 12.833 -8.480 1.00 0.00 N ATOM 0 H ASN A 56 0.501 12.488 -3.987 1.00 0.00 H new ATOM 0 HA ASN A 56 0.052 14.964 -5.547 1.00 0.00 H new ATOM 0 HB2 ASN A 56 0.632 12.722 -6.616 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.929 12.146 -6.065 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -1.989 13.203 -9.334 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -1.560 11.827 -8.312 1.00 0.00 H new ATOM 834 N ASN A 57 -2.309 13.194 -4.015 1.00 0.00 N ATOM 835 CA ASN A 57 -3.616 13.238 -3.366 1.00 0.00 C ATOM 836 C ASN A 57 -3.835 11.919 -2.620 1.00 0.00 C ATOM 837 O ASN A 57 -3.557 11.841 -1.425 1.00 0.00 O ATOM 838 CB ASN A 57 -4.755 13.594 -4.355 1.00 0.00 C ATOM 839 CG ASN A 57 -4.641 12.886 -5.705 1.00 0.00 C ATOM 840 OD1 ASN A 57 -3.820 13.263 -6.531 1.00 0.00 O ATOM 841 ND2 ASN A 57 -5.416 11.830 -5.933 1.00 0.00 N ATOM 0 H ASN A 57 -1.900 12.260 -4.027 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.637 14.048 -2.637 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.712 13.338 -3.900 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -4.758 14.672 -4.519 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -5.333 11.316 -6.810 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.093 11.533 -5.231 1.00 0.00 H new ATOM 848 N GLY A 58 -4.274 10.876 -3.328 1.00 0.00 N ATOM 849 CA GLY A 58 -4.522 9.546 -2.798 1.00 0.00 C ATOM 850 C GLY A 58 -5.315 9.516 -1.480 1.00 0.00 C ATOM 851 O GLY A 58 -6.083 10.434 -1.185 1.00 0.00 O ATOM 0 H GLY A 58 -4.473 10.944 -4.326 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -5.064 8.967 -3.546 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -3.565 9.048 -2.642 1.00 0.00 H new ATOM 905 N CYS A 62 -8.166 9.988 6.460 1.00 0.00 N ATOM 906 CA CYS A 62 -8.279 8.754 7.243 1.00 0.00 C ATOM 907 C CYS A 62 -9.624 8.036 7.075 1.00 0.00 C ATOM 908 O CYS A 62 -10.550 8.168 7.874 1.00 0.00 O ATOM 909 CB CYS A 62 -7.898 9.012 8.680 1.00 0.00 C ATOM 910 SG CYS A 62 -7.881 7.479 9.677 1.00 0.00 S ATOM 0 HA CYS A 62 -7.562 8.040 6.838 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.913 9.477 8.715 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.600 9.721 9.119 1.00 0.00 H new ATOM 0 HG CYS A 62 -7.545 7.761 10.901 1.00 0.00 H new ATOM 915 N GLY A 63 -9.728 7.335 5.945 1.00 0.00 N ATOM 916 CA GLY A 63 -10.981 6.924 5.339 1.00 0.00 C ATOM 917 C GLY A 63 -10.811 7.122 3.838 1.00 0.00 C ATOM 918 O GLY A 63 -11.451 7.990 3.240 1.00 0.00 O ATOM 0 H GLY A 63 -8.912 7.031 5.414 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -11.203 5.883 5.572 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.811 7.520 5.719 1.00 0.00 H new ATOM 922 N GLY A 64 -9.864 6.373 3.272 1.00 0.00 N ATOM 923 CA GLY A 64 -9.475 6.415 1.870 1.00 0.00 C ATOM 924 C GLY A 64 -9.067 5.007 1.445 1.00 0.00 C ATOM 925 O GLY A 64 -9.705 4.407 0.587 1.00 0.00 O ATOM 0 H GLY A 64 -9.325 5.691 3.806 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -10.302 6.772 1.257 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -8.648 7.110 1.726 1.00 0.00 H new ATOM 929 N CYS A 65 -8.032 4.464 2.094 1.00 0.00 N ATOM 930 CA CYS A 65 -7.670 3.058 1.956 1.00 0.00 C ATOM 931 C CYS A 65 -8.814 2.212 2.508 1.00 0.00 C ATOM 932 O CYS A 65 -9.450 1.455 1.780 1.00 0.00 O ATOM 933 CB CYS A 65 -6.390 2.766 2.701 1.00 0.00 C ATOM 934 SG CYS A 65 -4.954 3.412 1.830 1.00 0.00 S ATOM 0 H CYS A 65 -7.427 4.988 2.726 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.504 2.819 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.440 3.205 3.697 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.282 1.689 2.833 1.00 0.00 H new ATOM 0 HG CYS A 65 -3.878 3.141 2.507 1.00 0.00 H new ATOM 939 N HIS A 66 -9.063 2.360 3.812 1.00 0.00 N ATOM 940 CA HIS A 66 -10.139 1.685 4.514 1.00 0.00 C ATOM 941 C HIS A 66 -11.478 2.325 4.147 1.00 0.00 C ATOM 942 O HIS A 66 -11.712 3.490 4.475 1.00 0.00 O ATOM 943 CB HIS A 66 -9.905 1.772 6.024 1.00 0.00 C ATOM 944 CG HIS A 66 -8.629 1.118 6.476 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.415 -0.231 6.654 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.517 1.781 6.913 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.190 -0.364 7.205 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.604 0.838 7.389 1.00 0.00 N ATOM 0 H HIS A 66 -8.506 2.966 4.414 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.160 0.635 4.221 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.890 2.821 6.321 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.744 1.306 6.540 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -9.059 -0.985 6.415 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.370 2.851 6.894 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.737 -1.310 7.465 1.00 0.00 H new ATOM 956 N ILE A 67 -12.360 1.565 3.501 1.00 0.00 N ATOM 957 CA ILE A 67 -13.746 1.939 3.275 1.00 0.00 C ATOM 958 C ILE A 67 -14.517 1.542 4.535 1.00 0.00 C ATOM 959 O ILE A 67 -14.501 0.371 4.916 1.00 0.00 O ATOM 960 CB ILE A 67 -14.272 1.234 2.012 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.367 1.468 0.784 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.716 1.662 1.715 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.094 2.942 0.464 1.00 0.00 C ATOM 0 H ILE A 67 -12.121 0.652 3.113 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.864 3.008 3.101 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.257 0.163 2.215 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -12.415 0.963 0.949 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -13.829 1.001 -0.086 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -16.069 1.153 0.818 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.354 1.398 2.558 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.751 2.740 1.557 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -12.450 3.011 -0.413 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -14.037 3.451 0.263 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.601 3.414 1.314 1.00 0.00 H new ATOM 975 N LYS A 68 -15.136 2.522 5.198 1.00 0.00 N ATOM 976 CA LYS A 68 -15.783 2.390 6.497 1.00 0.00 C ATOM 977 C LYS A 68 -17.005 3.303 6.563 1.00 0.00 C ATOM 978 O LYS A 68 -17.191 4.074 5.598 1.00 0.00 O ATOM 979 CB LYS A 68 -14.776 2.721 7.611 1.00 0.00 C ATOM 980 CG LYS A 68 -14.281 4.184 7.688 1.00 0.00 C ATOM 981 CD LYS A 68 -15.246 5.248 8.257 1.00 0.00 C ATOM 982 CE LYS A 68 -15.802 4.928 9.658 1.00 0.00 C ATOM 983 NZ LYS A 68 -17.280 4.899 9.666 1.00 0.00 N ATOM 984 OXT LYS A 68 -17.673 3.300 7.624 1.00 0.00 O ATOM 0 H LYS A 68 -15.200 3.469 4.824 1.00 0.00 H new ATOM 0 HA LYS A 68 -16.122 1.364 6.638 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -15.231 2.465 8.568 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -13.907 2.074 7.488 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -13.374 4.198 8.293 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -13.998 4.494 6.682 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -14.727 6.206 8.297 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -16.082 5.367 7.568 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -15.417 3.964 9.991 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -15.449 5.675 10.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -17.621 4.867 10.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -17.647 5.753 9.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -17.613 4.056 9.156 1.00 0.00 H new