USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 324 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 24 LYS NZ :NH3+ 169:sc= 0.64 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 180:sc= -0.18 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 139:sc= -0.121 (180deg=-0.707) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.212 X(o=-0.21,f=-0.23) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.995 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 102:sc= 1.28 USER MOD Single : A 17 GLN : amide:sc= -0.109 X(o=-0.11,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.02 K(o=-1,f=-3.7) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA MET A 1 2.093 -0.001 -1.242 1.00 52.33 C ATOM 3 C MET A 1 2.804 1.334 -1.444 1.00 71.31 C ATOM 4 O MET A 1 2.231 2.397 -1.204 1.00 70.23 O ATOM 5 CB MET A 1 1.173 -0.287 -2.431 1.00 43.21 C ATOM 6 CG MET A 1 0.009 0.684 -2.546 1.00 61.23 C ATOM 7 SD MET A 1 -1.583 -0.153 -2.673 1.00 61.13 S ATOM 8 CE MET A 1 -2.702 1.183 -2.261 1.00 42.41 C ATOM 0 H1 MET A 1 0.413 -0.467 -0.156 1.00 0.00 H new ATOM 0 H2 MET A 1 1.859 -0.512 0.734 1.00 0.00 H new ATOM 0 H3 MET A 1 1.170 0.980 0.309 1.00 0.00 H new ATOM 0 HA MET A 1 2.845 -0.787 -1.176 1.00 52.33 H new ATOM 0 HB2 MET A 1 1.758 -0.250 -3.350 1.00 43.21 H new ATOM 0 HB3 MET A 1 0.782 -1.301 -2.342 1.00 43.21 H new ATOM 0 HG2 MET A 1 0.001 1.341 -1.676 1.00 61.23 H new ATOM 0 HG3 MET A 1 0.154 1.316 -3.422 1.00 61.23 H new ATOM 0 HE1 MET A 1 -3.730 0.821 -2.297 1.00 42.41 H new ATOM 0 HE2 MET A 1 -2.480 1.547 -1.258 1.00 42.41 H new ATOM 0 HE3 MET A 1 -2.578 1.995 -2.977 1.00 42.41 H new ATOM 18 N LYS A 2 4.055 1.271 -1.886 1.00 4.21 N ATOM 19 CA LYS A 2 4.845 2.474 -2.121 1.00 42.01 C ATOM 20 C LYS A 2 5.856 2.251 -3.241 1.00 63.31 C ATOM 21 O LYS A 2 7.066 2.295 -3.017 1.00 1.22 O ATOM 22 CB LYS A 2 5.571 2.891 -0.840 1.00 21.10 C ATOM 23 CG LYS A 2 4.637 3.172 0.324 1.00 1.23 C ATOM 24 CD LYS A 2 5.333 3.964 1.419 1.00 51.13 C ATOM 25 CE LYS A 2 4.526 3.961 2.708 1.00 52.11 C ATOM 26 NZ LYS A 2 5.238 4.666 3.810 1.00 72.13 N ATOM 0 H LYS A 2 4.544 0.399 -2.089 1.00 4.21 H new ATOM 0 HA LYS A 2 4.165 3.271 -2.422 1.00 42.01 H new ATOM 0 HB2 LYS A 2 6.267 2.103 -0.554 1.00 21.10 H new ATOM 0 HB3 LYS A 2 6.164 3.783 -1.042 1.00 21.10 H new ATOM 0 HG2 LYS A 2 3.768 3.726 -0.031 1.00 1.23 H new ATOM 0 HG3 LYS A 2 4.269 2.231 0.732 1.00 1.23 H new ATOM 0 HD2 LYS A 2 6.320 3.540 1.605 1.00 51.13 H new ATOM 0 HD3 LYS A 2 5.485 4.991 1.086 1.00 51.13 H new ATOM 0 HE2 LYS A 2 3.562 4.439 2.534 1.00 52.11 H new ATOM 0 HE3 LYS A 2 4.322 2.933 3.007 1.00 52.11 H new ATOM 0 HZ1 LYS A 2 4.655 4.642 4.671 1.00 72.13 H new ATOM 0 HZ2 LYS A 2 6.147 4.195 3.994 1.00 72.13 H new ATOM 0 HZ3 LYS A 2 5.410 5.654 3.536 1.00 72.13 H new ATOM 40 N PHE A 3 5.353 2.012 -4.448 1.00 31.35 N ATOM 41 CA PHE A 3 6.213 1.782 -5.603 1.00 14.02 C ATOM 42 C PHE A 3 6.140 2.955 -6.576 1.00 63.12 C ATOM 43 O PHE A 3 5.250 3.800 -6.483 1.00 51.15 O ATOM 44 CB PHE A 3 5.811 0.488 -6.315 1.00 3.43 C ATOM 45 CG PHE A 3 6.386 -0.747 -5.682 1.00 51.12 C ATOM 46 CD1 PHE A 3 7.143 -1.635 -6.429 1.00 5.05 C ATOM 47 CD2 PHE A 3 6.168 -1.020 -4.341 1.00 71.14 C ATOM 48 CE1 PHE A 3 7.674 -2.772 -5.850 1.00 21.54 C ATOM 49 CE2 PHE A 3 6.696 -2.156 -3.757 1.00 42.30 C ATOM 50 CZ PHE A 3 7.449 -3.034 -4.512 1.00 41.52 C ATOM 0 H PHE A 3 4.354 1.973 -4.651 1.00 31.35 H new ATOM 0 HA PHE A 3 7.240 1.689 -5.249 1.00 14.02 H new ATOM 0 HB2 PHE A 3 4.724 0.410 -6.324 1.00 3.43 H new ATOM 0 HB3 PHE A 3 6.135 0.539 -7.354 1.00 3.43 H new ATOM 0 HD1 PHE A 3 7.320 -1.436 -7.476 1.00 5.05 H new ATOM 0 HD2 PHE A 3 5.579 -0.338 -3.746 1.00 71.14 H new ATOM 0 HE1 PHE A 3 8.264 -3.455 -6.443 1.00 21.54 H new ATOM 0 HE2 PHE A 3 6.520 -2.357 -2.711 1.00 42.30 H new ATOM 0 HZ PHE A 3 7.861 -3.923 -4.058 1.00 41.52 H new ATOM 60 N LYS A 4 7.085 3.000 -7.510 1.00 34.01 N ATOM 61 CA LYS A 4 7.130 4.067 -8.502 1.00 51.51 C ATOM 62 C LYS A 4 6.849 3.524 -9.899 1.00 64.24 C ATOM 63 O LYS A 4 6.341 4.238 -10.764 1.00 2.22 O ATOM 64 CB LYS A 4 8.495 4.758 -8.477 1.00 24.15 C ATOM 65 CG LYS A 4 8.957 5.142 -7.081 1.00 53.13 C ATOM 66 CD LYS A 4 9.932 4.123 -6.516 1.00 43.33 C ATOM 67 CE LYS A 4 11.368 4.462 -6.886 1.00 22.00 C ATOM 68 NZ LYS A 4 12.327 4.043 -5.826 1.00 43.35 N ATOM 0 H LYS A 4 7.830 2.309 -7.600 1.00 34.01 H new ATOM 0 HA LYS A 4 6.357 4.794 -8.252 1.00 51.51 H new ATOM 0 HB2 LYS A 4 9.236 4.097 -8.927 1.00 24.15 H new ATOM 0 HB3 LYS A 4 8.450 5.655 -9.095 1.00 24.15 H new ATOM 0 HG2 LYS A 4 9.431 6.123 -7.111 1.00 53.13 H new ATOM 0 HG3 LYS A 4 8.093 5.225 -6.421 1.00 53.13 H new ATOM 0 HD2 LYS A 4 9.834 4.086 -5.431 1.00 43.33 H new ATOM 0 HD3 LYS A 4 9.682 3.131 -6.893 1.00 43.33 H new ATOM 0 HE2 LYS A 4 11.627 3.972 -7.824 1.00 22.00 H new ATOM 0 HE3 LYS A 4 11.457 5.536 -7.052 1.00 22.00 H new ATOM 0 HZ1 LYS A 4 13.295 4.291 -6.115 1.00 43.35 H new ATOM 0 HZ2 LYS A 4 12.096 4.530 -4.937 1.00 43.35 H new ATOM 0 HZ3 LYS A 4 12.261 3.015 -5.685 1.00 43.35 H new ATOM 82 N PHE A 5 7.182 2.255 -10.114 1.00 4.33 N ATOM 83 CA PHE A 5 6.966 1.616 -11.406 1.00 73.12 C ATOM 84 C PHE A 5 5.570 1.005 -11.484 1.00 34.05 C ATOM 85 O PHE A 5 4.936 1.010 -12.538 1.00 11.11 O ATOM 86 CB PHE A 5 8.022 0.535 -11.648 1.00 14.21 C ATOM 87 CG PHE A 5 9.336 1.079 -12.130 1.00 22.20 C ATOM 88 CD1 PHE A 5 10.025 2.023 -11.386 1.00 50.43 C ATOM 89 CD2 PHE A 5 9.883 0.645 -13.327 1.00 52.52 C ATOM 90 CE1 PHE A 5 11.235 2.525 -11.827 1.00 1.41 C ATOM 91 CE2 PHE A 5 11.093 1.143 -13.773 1.00 13.54 C ATOM 92 CZ PHE A 5 11.769 2.085 -13.022 1.00 40.52 C ATOM 0 H PHE A 5 7.603 1.649 -9.409 1.00 4.33 H new ATOM 0 HA PHE A 5 7.054 2.379 -12.179 1.00 73.12 H new ATOM 0 HB2 PHE A 5 8.184 -0.017 -10.722 1.00 14.21 H new ATOM 0 HB3 PHE A 5 7.641 -0.176 -12.381 1.00 14.21 H new ATOM 0 HD1 PHE A 5 9.612 2.371 -10.451 1.00 50.43 H new ATOM 0 HD2 PHE A 5 9.358 -0.091 -13.918 1.00 52.52 H new ATOM 0 HE1 PHE A 5 11.762 3.261 -11.238 1.00 1.41 H new ATOM 0 HE2 PHE A 5 11.509 0.796 -14.707 1.00 13.54 H new ATOM 0 HZ PHE A 5 12.714 2.477 -13.369 1.00 40.52 H new ATOM 102 N ASN A 6 5.097 0.479 -10.358 1.00 64.41 N ATOM 103 CA ASN A 6 3.777 -0.138 -10.298 1.00 10.33 C ATOM 104 C ASN A 6 2.711 0.804 -10.850 1.00 44.12 C ATOM 105 O ASN A 6 2.908 2.016 -10.946 1.00 35.22 O ATOM 106 CB ASN A 6 3.436 -0.522 -8.857 1.00 21.15 C ATOM 107 CG ASN A 6 3.667 -1.995 -8.581 1.00 61.42 C ATOM 108 OD1 ASN A 6 2.785 -2.690 -8.076 1.00 12.42 O ATOM 109 ND2 ASN A 6 4.858 -2.480 -8.913 1.00 43.50 N ATOM 0 H ASN A 6 5.608 0.468 -9.475 1.00 64.41 H new ATOM 0 HA ASN A 6 3.796 -1.038 -10.913 1.00 10.33 H new ATOM 0 HB2 ASN A 6 4.041 0.072 -8.173 1.00 21.15 H new ATOM 0 HB3 ASN A 6 2.393 -0.277 -8.656 1.00 21.15 H new ATOM 0 HD21 ASN A 6 5.071 -3.464 -8.752 1.00 43.50 H new ATOM 0 HD22 ASN A 6 5.560 -1.868 -9.329 1.00 43.50 H new ATOM 116 N PRO A 7 1.555 0.236 -11.223 1.00 31.34 N ATOM 117 CA PRO A 7 0.435 1.006 -11.771 1.00 34.03 C ATOM 118 C PRO A 7 -0.226 1.894 -10.722 1.00 54.01 C ATOM 119 O PRO A 7 -0.715 2.981 -11.032 1.00 42.20 O ATOM 120 CB PRO A 7 -0.539 -0.075 -12.247 1.00 53.52 C ATOM 121 CG PRO A 7 -0.226 -1.264 -11.407 1.00 32.02 C ATOM 122 CD PRO A 7 1.252 -1.203 -11.137 1.00 12.23 C ATOM 0 HA PRO A 7 0.755 1.687 -12.559 1.00 34.03 H new ATOM 0 HB2 PRO A 7 -1.574 0.240 -12.117 1.00 53.52 H new ATOM 0 HB3 PRO A 7 -0.403 -0.292 -13.306 1.00 53.52 H new ATOM 0 HG2 PRO A 7 -0.794 -1.245 -10.477 1.00 32.02 H new ATOM 0 HG3 PRO A 7 -0.491 -2.187 -11.923 1.00 32.02 H new ATOM 0 HD2 PRO A 7 1.498 -1.608 -10.155 1.00 12.23 H new ATOM 0 HD3 PRO A 7 1.819 -1.778 -11.870 1.00 12.23 H new ATOM 130 N THR A 8 -0.238 1.425 -9.478 1.00 75.32 N ATOM 131 CA THR A 8 -0.840 2.176 -8.384 1.00 31.12 C ATOM 132 C THR A 8 -0.180 3.541 -8.226 1.00 55.10 C ATOM 133 O THR A 8 -0.749 4.450 -7.623 1.00 52.20 O ATOM 134 CB THR A 8 -0.734 1.410 -7.052 1.00 23.04 C ATOM 135 OG1 THR A 8 -1.644 1.963 -6.094 1.00 41.15 O ATOM 136 CG2 THR A 8 0.684 1.471 -6.504 1.00 64.43 C ATOM 0 H THR A 8 0.163 0.528 -9.203 1.00 75.32 H new ATOM 0 HA THR A 8 -1.892 2.311 -8.634 1.00 31.12 H new ATOM 0 HB THR A 8 -0.991 0.367 -7.237 1.00 23.04 H new ATOM 0 HG1 THR A 8 -1.571 1.469 -5.251 1.00 41.15 H new ATOM 0 HG21 THR A 8 0.734 0.923 -5.563 1.00 64.43 H new ATOM 0 HG22 THR A 8 1.371 1.023 -7.222 1.00 64.43 H new ATOM 0 HG23 THR A 8 0.964 2.511 -6.334 1.00 64.43 H new ATOM 144 N GLY A 9 1.024 3.678 -8.773 1.00 53.41 N ATOM 145 CA GLY A 9 1.741 4.937 -8.682 1.00 74.12 C ATOM 146 C GLY A 9 0.904 6.115 -9.140 1.00 11.12 C ATOM 147 O GLY A 9 0.929 7.181 -8.524 1.00 14.23 O ATOM 0 H GLY A 9 1.516 2.940 -9.277 1.00 53.41 H new ATOM 0 HA2 GLY A 9 2.056 5.098 -7.651 1.00 74.12 H new ATOM 0 HA3 GLY A 9 2.646 4.881 -9.287 1.00 74.12 H new ATOM 151 N THR A 10 0.161 5.925 -10.226 1.00 12.23 N ATOM 152 CA THR A 10 -0.685 6.981 -10.767 1.00 41.44 C ATOM 153 C THR A 10 -1.942 7.165 -9.925 1.00 51.32 C ATOM 154 O THR A 10 -2.270 8.280 -9.518 1.00 3.24 O ATOM 155 CB THR A 10 -1.094 6.683 -12.222 1.00 34.30 C ATOM 156 OG1 THR A 10 0.072 6.479 -13.027 1.00 41.53 O ATOM 157 CG2 THR A 10 -1.921 7.823 -12.796 1.00 51.15 C ATOM 0 H THR A 10 0.128 5.049 -10.748 1.00 12.23 H new ATOM 0 HA THR A 10 -0.098 7.899 -10.743 1.00 41.44 H new ATOM 0 HB THR A 10 -1.701 5.777 -12.227 1.00 34.30 H new ATOM 0 HG1 THR A 10 -0.197 6.288 -13.950 1.00 41.53 H new ATOM 0 HG21 THR A 10 -2.198 7.590 -13.824 1.00 51.15 H new ATOM 0 HG22 THR A 10 -2.823 7.955 -12.198 1.00 51.15 H new ATOM 0 HG23 THR A 10 -1.336 8.742 -12.778 1.00 51.15 H new ATOM 165 N ILE A 11 -2.642 6.066 -9.667 1.00 71.34 N ATOM 166 CA ILE A 11 -3.863 6.107 -8.872 1.00 24.23 C ATOM 167 C ILE A 11 -3.616 6.771 -7.521 1.00 74.32 C ATOM 168 O ILE A 11 -4.293 7.732 -7.157 1.00 54.44 O ATOM 169 CB ILE A 11 -4.432 4.694 -8.641 1.00 3.45 C ATOM 170 CG1 ILE A 11 -4.772 4.033 -9.978 1.00 21.24 C ATOM 171 CG2 ILE A 11 -5.661 4.759 -7.747 1.00 74.40 C ATOM 172 CD1 ILE A 11 -3.754 3.005 -10.419 1.00 61.14 C ATOM 0 H ILE A 11 -2.385 5.136 -9.997 1.00 71.34 H new ATOM 0 HA ILE A 11 -4.588 6.694 -9.436 1.00 24.23 H new ATOM 0 HB ILE A 11 -3.675 4.090 -8.141 1.00 3.45 H new ATOM 0 HG12 ILE A 11 -5.749 3.555 -9.900 1.00 21.24 H new ATOM 0 HG13 ILE A 11 -4.854 4.803 -10.745 1.00 21.24 H new ATOM 0 HG21 ILE A 11 -6.052 3.753 -7.593 1.00 74.40 H new ATOM 0 HG22 ILE A 11 -5.389 5.194 -6.785 1.00 74.40 H new ATOM 0 HG23 ILE A 11 -6.424 5.376 -8.222 1.00 74.40 H new ATOM 0 HD11 ILE A 11 -4.059 2.577 -11.374 1.00 61.14 H new ATOM 0 HD12 ILE A 11 -2.780 3.482 -10.529 1.00 61.14 H new ATOM 0 HD13 ILE A 11 -3.688 2.214 -9.672 1.00 61.14 H new ATOM 184 N VAL A 12 -2.641 6.252 -6.782 1.00 30.11 N ATOM 185 CA VAL A 12 -2.302 6.796 -5.472 1.00 74.03 C ATOM 186 C VAL A 12 -2.023 8.292 -5.554 1.00 45.44 C ATOM 187 O VAL A 12 -2.271 9.035 -4.605 1.00 12.15 O ATOM 188 CB VAL A 12 -1.074 6.087 -4.871 1.00 13.44 C ATOM 189 CG1 VAL A 12 -0.664 6.747 -3.563 1.00 14.32 C ATOM 190 CG2 VAL A 12 -1.361 4.608 -4.664 1.00 35.02 C ATOM 0 H VAL A 12 -2.072 5.455 -7.068 1.00 30.11 H new ATOM 0 HA VAL A 12 -3.163 6.625 -4.825 1.00 74.03 H new ATOM 0 HB VAL A 12 -0.244 6.178 -5.572 1.00 13.44 H new ATOM 0 HG11 VAL A 12 0.205 6.233 -3.153 1.00 14.32 H new ATOM 0 HG12 VAL A 12 -0.415 7.792 -3.745 1.00 14.32 H new ATOM 0 HG13 VAL A 12 -1.488 6.689 -2.852 1.00 14.32 H new ATOM 0 HG21 VAL A 12 -0.482 4.123 -4.239 1.00 35.02 H new ATOM 0 HG22 VAL A 12 -2.204 4.493 -3.983 1.00 35.02 H new ATOM 0 HG23 VAL A 12 -1.602 4.147 -5.622 1.00 35.02 H new ATOM 200 N LYS A 13 -1.504 8.730 -6.697 1.00 22.32 N ATOM 201 CA LYS A 13 -1.191 10.138 -6.906 1.00 1.41 C ATOM 202 C LYS A 13 -2.458 10.942 -7.182 1.00 23.01 C ATOM 203 O LYS A 13 -2.566 12.104 -6.789 1.00 74.22 O ATOM 204 CB LYS A 13 -0.210 10.297 -8.070 1.00 21.12 C ATOM 205 CG LYS A 13 -0.803 11.011 -9.272 1.00 70.42 C ATOM 206 CD LYS A 13 0.207 11.137 -10.400 1.00 63.42 C ATOM 207 CE LYS A 13 1.046 12.398 -10.259 1.00 72.31 C ATOM 208 NZ LYS A 13 0.665 13.432 -11.261 1.00 22.23 N ATOM 0 H LYS A 13 -1.291 8.129 -7.493 1.00 22.32 H new ATOM 0 HA LYS A 13 -0.730 10.521 -5.995 1.00 1.41 H new ATOM 0 HB2 LYS A 13 0.664 10.849 -7.725 1.00 21.12 H new ATOM 0 HB3 LYS A 13 0.137 9.311 -8.379 1.00 21.12 H new ATOM 0 HG2 LYS A 13 -1.678 10.465 -9.625 1.00 70.42 H new ATOM 0 HG3 LYS A 13 -1.144 12.003 -8.975 1.00 70.42 H new ATOM 0 HD2 LYS A 13 0.859 10.264 -10.405 1.00 63.42 H new ATOM 0 HD3 LYS A 13 -0.315 11.151 -11.357 1.00 63.42 H new ATOM 0 HE2 LYS A 13 0.926 12.804 -9.255 1.00 72.31 H new ATOM 0 HE3 LYS A 13 2.100 12.148 -10.378 1.00 72.31 H new ATOM 0 HZ1 LYS A 13 1.259 14.276 -11.132 1.00 22.23 H new ATOM 0 HZ2 LYS A 13 0.804 13.054 -12.220 1.00 22.23 H new ATOM 0 HZ3 LYS A 13 -0.334 13.689 -11.131 1.00 22.23 H new ATOM 222 N LYS A 14 -3.414 10.316 -7.859 1.00 34.34 N ATOM 223 CA LYS A 14 -4.675 10.971 -8.185 1.00 75.21 C ATOM 224 C LYS A 14 -5.595 11.018 -6.969 1.00 21.11 C ATOM 225 O LYS A 14 -6.146 12.068 -6.635 1.00 24.25 O ATOM 226 CB LYS A 14 -5.371 10.239 -9.335 1.00 50.34 C ATOM 227 CG LYS A 14 -4.608 10.305 -10.647 1.00 73.33 C ATOM 228 CD LYS A 14 -4.313 11.740 -11.050 1.00 33.12 C ATOM 229 CE LYS A 14 -3.644 11.810 -12.414 1.00 32.20 C ATOM 230 NZ LYS A 14 -4.626 12.084 -13.500 1.00 3.53 N ATOM 0 H LYS A 14 -3.340 9.355 -8.193 1.00 34.34 H new ATOM 0 HA LYS A 14 -4.455 11.993 -8.492 1.00 75.21 H new ATOM 0 HB2 LYS A 14 -5.511 9.194 -9.058 1.00 50.34 H new ATOM 0 HB3 LYS A 14 -6.363 10.666 -9.479 1.00 50.34 H new ATOM 0 HG2 LYS A 14 -3.673 9.753 -10.553 1.00 73.33 H new ATOM 0 HG3 LYS A 14 -5.188 9.818 -11.431 1.00 73.33 H new ATOM 0 HD2 LYS A 14 -5.241 12.312 -11.069 1.00 33.12 H new ATOM 0 HD3 LYS A 14 -3.668 12.203 -10.303 1.00 33.12 H new ATOM 0 HE2 LYS A 14 -2.884 12.591 -12.406 1.00 32.20 H new ATOM 0 HE3 LYS A 14 -3.132 10.869 -12.616 1.00 32.20 H new ATOM 0 HZ1 LYS A 14 -4.131 12.124 -14.414 1.00 3.53 H new ATOM 0 HZ2 LYS A 14 -5.337 11.325 -13.525 1.00 3.53 H new ATOM 0 HZ3 LYS A 14 -5.097 12.994 -13.321 1.00 3.53 H new ATOM 244 N LEU A 15 -5.756 9.876 -6.310 1.00 23.30 N ATOM 245 CA LEU A 15 -6.608 9.787 -5.129 1.00 5.10 C ATOM 246 C LEU A 15 -6.164 10.783 -4.062 1.00 20.53 C ATOM 247 O LEU A 15 -6.983 11.302 -3.302 1.00 63.13 O ATOM 248 CB LEU A 15 -6.580 8.367 -4.561 1.00 64.02 C ATOM 249 CG LEU A 15 -7.545 7.369 -5.202 1.00 22.12 C ATOM 250 CD1 LEU A 15 -8.949 7.555 -4.649 1.00 74.23 C ATOM 251 CD2 LEU A 15 -7.541 7.520 -6.716 1.00 40.11 C ATOM 0 H LEU A 15 -5.308 8.998 -6.573 1.00 23.30 H new ATOM 0 HA LEU A 15 -7.627 10.032 -5.427 1.00 5.10 H new ATOM 0 HB2 LEU A 15 -5.567 7.977 -4.660 1.00 64.02 H new ATOM 0 HB3 LEU A 15 -6.798 8.419 -3.494 1.00 64.02 H new ATOM 0 HG LEU A 15 -7.211 6.361 -4.957 1.00 22.12 H new ATOM 0 HD11 LEU A 15 -9.622 6.836 -5.116 1.00 74.23 H new ATOM 0 HD12 LEU A 15 -8.940 7.395 -3.571 1.00 74.23 H new ATOM 0 HD13 LEU A 15 -9.293 8.567 -4.863 1.00 74.23 H new ATOM 0 HD21 LEU A 15 -8.233 6.802 -7.155 1.00 40.11 H new ATOM 0 HD22 LEU A 15 -7.850 8.531 -6.982 1.00 40.11 H new ATOM 0 HD23 LEU A 15 -6.537 7.336 -7.097 1.00 40.11 H new ATOM 263 N THR A 16 -4.862 11.046 -4.010 1.00 40.54 N ATOM 264 CA THR A 16 -4.309 11.980 -3.038 1.00 12.35 C ATOM 265 C THR A 16 -4.625 13.422 -3.418 1.00 55.11 C ATOM 266 O THR A 16 -4.744 14.290 -2.553 1.00 64.43 O ATOM 267 CB THR A 16 -2.783 11.819 -2.908 1.00 21.41 C ATOM 268 OG1 THR A 16 -2.466 10.493 -2.470 1.00 32.50 O ATOM 269 CG2 THR A 16 -2.213 12.832 -1.927 1.00 23.21 C ATOM 0 H THR A 16 -4.171 10.625 -4.630 1.00 40.54 H new ATOM 0 HA THR A 16 -4.774 11.749 -2.080 1.00 12.35 H new ATOM 0 HB THR A 16 -2.337 11.995 -3.887 1.00 21.41 H new ATOM 0 HG1 THR A 16 -2.166 9.959 -3.235 1.00 32.50 H new ATOM 0 HG21 THR A 16 -1.134 12.699 -1.852 1.00 23.21 H new ATOM 0 HG22 THR A 16 -2.430 13.841 -2.278 1.00 23.21 H new ATOM 0 HG23 THR A 16 -2.666 12.684 -0.947 1.00 23.21 H new ATOM 277 N GLN A 17 -4.762 13.670 -4.717 1.00 10.23 N ATOM 278 CA GLN A 17 -5.065 15.008 -5.211 1.00 1.24 C ATOM 279 C GLN A 17 -6.326 15.559 -4.553 1.00 71.30 C ATOM 280 O GLN A 17 -6.503 16.772 -4.446 1.00 0.45 O ATOM 281 CB GLN A 17 -5.236 14.987 -6.731 1.00 3.14 C ATOM 282 CG GLN A 17 -4.765 16.261 -7.413 1.00 41.14 C ATOM 283 CD GLN A 17 -3.682 16.005 -8.443 1.00 2.51 C ATOM 284 OE1 GLN A 17 -2.610 16.610 -8.397 1.00 13.41 O ATOM 285 NE2 GLN A 17 -3.956 15.105 -9.380 1.00 2.23 N ATOM 0 H GLN A 17 -4.668 12.962 -5.446 1.00 10.23 H new ATOM 0 HA GLN A 17 -4.230 15.660 -4.956 1.00 1.24 H new ATOM 0 HB2 GLN A 17 -4.683 14.141 -7.139 1.00 3.14 H new ATOM 0 HB3 GLN A 17 -6.288 14.825 -6.968 1.00 3.14 H new ATOM 0 HG2 GLN A 17 -5.614 16.745 -7.896 1.00 41.14 H new ATOM 0 HG3 GLN A 17 -4.389 16.954 -6.660 1.00 41.14 H new ATOM 0 HE21 GLN A 17 -4.857 14.627 -9.380 1.00 2.23 H new ATOM 0 HE22 GLN A 17 -3.265 14.891 -10.099 1.00 2.23 H new ATOM 294 N TYR A 18 -7.200 14.659 -4.115 1.00 63.01 N ATOM 295 CA TYR A 18 -8.446 15.055 -3.470 1.00 72.34 C ATOM 296 C TYR A 18 -8.299 15.052 -1.952 1.00 3.51 C ATOM 297 O TYR A 18 -8.981 15.799 -1.251 1.00 21.23 O ATOM 298 CB TYR A 18 -9.580 14.115 -3.885 1.00 41.53 C ATOM 299 CG TYR A 18 -9.855 14.118 -5.372 1.00 13.40 C ATOM 300 CD1 TYR A 18 -9.002 13.472 -6.258 1.00 22.24 C ATOM 301 CD2 TYR A 18 -10.968 14.768 -5.891 1.00 41.43 C ATOM 302 CE1 TYR A 18 -9.249 13.472 -7.617 1.00 1.32 C ATOM 303 CE2 TYR A 18 -11.224 14.773 -7.249 1.00 23.12 C ATOM 304 CZ TYR A 18 -10.361 14.124 -8.107 1.00 72.34 C ATOM 305 OH TYR A 18 -10.612 14.127 -9.461 1.00 3.15 O ATOM 0 H TYR A 18 -7.068 13.651 -4.195 1.00 63.01 H new ATOM 0 HA TYR A 18 -8.686 16.069 -3.792 1.00 72.34 H new ATOM 0 HB2 TYR A 18 -9.333 13.101 -3.572 1.00 41.53 H new ATOM 0 HB3 TYR A 18 -10.489 14.400 -3.355 1.00 41.53 H new ATOM 0 HD1 TYR A 18 -8.130 12.961 -5.877 1.00 22.24 H new ATOM 0 HD2 TYR A 18 -11.645 15.278 -5.222 1.00 41.43 H new ATOM 0 HE1 TYR A 18 -8.575 12.965 -8.292 1.00 1.32 H new ATOM 0 HE2 TYR A 18 -12.094 15.282 -7.636 1.00 23.12 H new ATOM 0 HH TYR A 18 -11.434 14.629 -9.640 1.00 3.15 H new ATOM 315 N GLU A 19 -7.402 14.208 -1.452 1.00 71.31 N ATOM 316 CA GLU A 19 -7.165 14.108 -0.017 1.00 23.31 C ATOM 317 C GLU A 19 -6.402 15.326 0.495 1.00 44.25 C ATOM 318 O GLU A 19 -6.657 15.815 1.596 1.00 75.44 O ATOM 319 CB GLU A 19 -6.385 12.831 0.306 1.00 42.52 C ATOM 320 CG GLU A 19 -7.111 11.557 -0.091 1.00 53.42 C ATOM 321 CD GLU A 19 -8.269 11.233 0.833 1.00 4.45 C ATOM 322 OE1 GLU A 19 -9.427 11.266 0.367 1.00 2.32 O ATOM 323 OE2 GLU A 19 -8.017 10.947 2.023 1.00 44.55 O ATOM 0 H GLU A 19 -6.828 13.584 -2.019 1.00 71.31 H new ATOM 0 HA GLU A 19 -8.133 14.071 0.483 1.00 23.31 H new ATOM 0 HB2 GLU A 19 -5.422 12.865 -0.204 1.00 42.52 H new ATOM 0 HB3 GLU A 19 -6.178 12.803 1.376 1.00 42.52 H new ATOM 0 HG2 GLU A 19 -7.482 11.658 -1.111 1.00 53.42 H new ATOM 0 HG3 GLU A 19 -6.406 10.726 -0.089 1.00 53.42 H new ATOM 330 N ILE A 20 -5.464 15.811 -0.312 1.00 42.03 N ATOM 331 CA ILE A 20 -4.664 16.972 0.058 1.00 61.02 C ATOM 332 C ILE A 20 -5.551 18.149 0.447 1.00 13.43 C ATOM 333 O ILE A 20 -5.189 18.957 1.302 1.00 22.22 O ATOM 334 CB ILE A 20 -3.733 17.403 -1.091 1.00 3.34 C ATOM 335 CG1 ILE A 20 -2.808 16.251 -1.486 1.00 65.34 C ATOM 336 CG2 ILE A 20 -2.922 18.625 -0.685 1.00 11.13 C ATOM 337 CD1 ILE A 20 -2.571 16.150 -2.977 1.00 42.50 C ATOM 0 H ILE A 20 -5.240 15.418 -1.226 1.00 42.03 H new ATOM 0 HA ILE A 20 -4.058 16.678 0.915 1.00 61.02 H new ATOM 0 HB ILE A 20 -4.344 17.666 -1.955 1.00 3.34 H new ATOM 0 HG12 ILE A 20 -1.850 16.376 -0.982 1.00 65.34 H new ATOM 0 HG13 ILE A 20 -3.236 15.314 -1.130 1.00 65.34 H new ATOM 0 HG21 ILE A 20 -2.269 18.918 -1.507 1.00 11.13 H new ATOM 0 HG22 ILE A 20 -3.597 19.447 -0.447 1.00 11.13 H new ATOM 0 HG23 ILE A 20 -2.318 18.387 0.191 1.00 11.13 H new ATOM 0 HD11 ILE A 20 -1.906 15.311 -3.184 1.00 42.50 H new ATOM 0 HD12 ILE A 20 -3.522 15.994 -3.487 1.00 42.50 H new ATOM 0 HD13 ILE A 20 -2.114 17.072 -3.336 1.00 42.50 H new ATOM 349 N ALA A 21 -6.717 18.239 -0.185 1.00 42.40 N ATOM 350 CA ALA A 21 -7.658 19.316 0.098 1.00 72.40 C ATOM 351 C ALA A 21 -7.926 19.432 1.595 1.00 64.32 C ATOM 352 O ALA A 21 -7.931 20.530 2.150 1.00 11.23 O ATOM 353 CB ALA A 21 -8.960 19.090 -0.657 1.00 0.12 C ATOM 0 H ALA A 21 -7.032 17.579 -0.896 1.00 42.40 H new ATOM 0 HA ALA A 21 -7.213 20.252 -0.238 1.00 72.40 H new ATOM 0 HB1 ALA A 21 -9.654 19.901 -0.437 1.00 0.12 H new ATOM 0 HB2 ALA A 21 -8.760 19.064 -1.728 1.00 0.12 H new ATOM 0 HB3 ALA A 21 -9.400 18.142 -0.348 1.00 0.12 H new ATOM 359 N TRP A 22 -8.147 18.293 2.241 1.00 34.01 N ATOM 360 CA TRP A 22 -8.416 18.268 3.674 1.00 35.24 C ATOM 361 C TRP A 22 -7.345 19.034 4.443 1.00 74.12 C ATOM 362 O TRP A 22 -7.652 19.809 5.349 1.00 73.10 O ATOM 363 CB TRP A 22 -8.487 16.824 4.176 1.00 52.44 C ATOM 364 CG TRP A 22 -8.606 16.718 5.666 1.00 52.31 C ATOM 365 CD1 TRP A 22 -7.591 16.789 6.576 1.00 4.33 C ATOM 366 CD2 TRP A 22 -9.808 16.520 6.418 1.00 55.14 C ATOM 367 NE1 TRP A 22 -8.089 16.647 7.849 1.00 53.22 N ATOM 368 CE2 TRP A 22 -9.447 16.482 7.779 1.00 72.44 C ATOM 369 CE3 TRP A 22 -11.155 16.374 6.074 1.00 60.41 C ATOM 370 CZ2 TRP A 22 -10.384 16.301 8.792 1.00 14.44 C ATOM 371 CZ3 TRP A 22 -12.084 16.195 7.081 1.00 21.52 C ATOM 372 CH2 TRP A 22 -11.696 16.160 8.427 1.00 4.52 C ATOM 0 H TRP A 22 -8.145 17.375 1.796 1.00 34.01 H new ATOM 0 HA TRP A 22 -9.377 18.753 3.846 1.00 35.24 H new ATOM 0 HB2 TRP A 22 -9.341 16.328 3.714 1.00 52.44 H new ATOM 0 HB3 TRP A 22 -7.594 16.290 3.851 1.00 52.44 H new ATOM 0 HD1 TRP A 22 -6.549 16.935 6.331 1.00 4.33 H new ATOM 0 HE1 TRP A 22 -7.537 16.662 8.707 1.00 53.22 H new ATOM 0 HE3 TRP A 22 -11.464 16.401 5.040 1.00 60.41 H new ATOM 0 HZ2 TRP A 22 -10.087 16.273 9.830 1.00 14.44 H new ATOM 0 HZ3 TRP A 22 -13.127 16.080 6.826 1.00 21.52 H new ATOM 0 HH2 TRP A 22 -12.446 16.019 9.191 1.00 4.52 H new ATOM 383 N PHE A 23 -6.087 18.813 4.076 1.00 75.24 N ATOM 384 CA PHE A 23 -4.971 19.482 4.732 1.00 45.53 C ATOM 385 C PHE A 23 -4.854 20.931 4.265 1.00 75.41 C ATOM 386 O PHE A 23 -4.397 21.800 5.007 1.00 22.20 O ATOM 387 CB PHE A 23 -3.664 18.737 4.449 1.00 13.40 C ATOM 388 CG PHE A 23 -2.436 19.568 4.689 1.00 53.45 C ATOM 389 CD1 PHE A 23 -1.776 20.173 3.631 1.00 10.43 C ATOM 390 CD2 PHE A 23 -1.942 19.744 5.971 1.00 41.01 C ATOM 391 CE1 PHE A 23 -0.646 20.939 3.848 1.00 1.12 C ATOM 392 CE2 PHE A 23 -0.813 20.509 6.194 1.00 24.10 C ATOM 393 CZ PHE A 23 -0.163 21.106 5.131 1.00 10.13 C ATOM 0 H PHE A 23 -5.815 18.175 3.328 1.00 75.24 H new ATOM 0 HA PHE A 23 -5.159 19.478 5.806 1.00 45.53 H new ATOM 0 HB2 PHE A 23 -3.619 17.847 5.077 1.00 13.40 H new ATOM 0 HB3 PHE A 23 -3.666 18.397 3.413 1.00 13.40 H new ATOM 0 HD1 PHE A 23 -2.149 20.044 2.626 1.00 10.43 H new ATOM 0 HD2 PHE A 23 -2.445 19.278 6.806 1.00 41.01 H new ATOM 0 HE1 PHE A 23 -0.141 21.406 3.015 1.00 1.12 H new ATOM 0 HE2 PHE A 23 -0.439 20.640 7.199 1.00 24.10 H new ATOM 0 HZ PHE A 23 0.721 21.702 5.303 1.00 10.13 H new ATOM 403 N LYS A 24 -5.272 21.183 3.029 1.00 61.42 N ATOM 404 CA LYS A 24 -5.216 22.524 2.461 1.00 55.33 C ATOM 405 C LYS A 24 -6.083 23.491 3.262 1.00 24.32 C ATOM 406 O LYS A 24 -5.795 24.685 3.331 1.00 34.12 O ATOM 407 CB LYS A 24 -5.676 22.502 1.001 1.00 23.40 C ATOM 408 CG LYS A 24 -5.632 23.863 0.328 1.00 21.25 C ATOM 409 CD LYS A 24 -4.295 24.107 -0.350 1.00 64.55 C ATOM 410 CE LYS A 24 -4.110 25.574 -0.707 1.00 62.53 C ATOM 411 NZ LYS A 24 -4.986 25.984 -1.839 1.00 72.32 N ATOM 0 H LYS A 24 -5.653 20.475 2.401 1.00 61.42 H new ATOM 0 HA LYS A 24 -4.182 22.867 2.505 1.00 55.33 H new ATOM 0 HB2 LYS A 24 -5.048 21.809 0.441 1.00 23.40 H new ATOM 0 HB3 LYS A 24 -6.695 22.117 0.956 1.00 23.40 H new ATOM 0 HG2 LYS A 24 -6.432 23.932 -0.409 1.00 21.25 H new ATOM 0 HG3 LYS A 24 -5.813 24.642 1.069 1.00 21.25 H new ATOM 0 HD2 LYS A 24 -3.488 23.787 0.309 1.00 64.55 H new ATOM 0 HD3 LYS A 24 -4.228 23.500 -1.253 1.00 64.55 H new ATOM 0 HE2 LYS A 24 -4.330 26.190 0.165 1.00 62.53 H new ATOM 0 HE3 LYS A 24 -3.068 25.755 -0.970 1.00 62.53 H new ATOM 0 HZ1 LYS A 24 -4.972 27.020 -1.932 1.00 72.32 H new ATOM 0 HZ2 LYS A 24 -4.640 25.553 -2.720 1.00 72.32 H new ATOM 0 HZ3 LYS A 24 -5.959 25.666 -1.657 1.00 72.32 H new ATOM 425 N ASN A 25 -7.143 22.965 3.867 1.00 1.35 N ATOM 426 CA ASN A 25 -8.050 23.782 4.665 1.00 13.23 C ATOM 427 C ASN A 25 -7.467 24.049 6.050 1.00 51.24 C ATOM 428 O ASN A 25 -7.974 24.885 6.798 1.00 5.04 O ATOM 429 CB ASN A 25 -9.409 23.092 4.797 1.00 73.34 C ATOM 430 CG ASN A 25 -10.184 23.088 3.493 1.00 32.30 C ATOM 431 OD1 ASN A 25 -10.535 24.142 2.963 1.00 2.22 O ATOM 432 ND2 ASN A 25 -10.455 21.898 2.970 1.00 73.32 N ATOM 0 H ASN A 25 -7.395 21.978 3.820 1.00 1.35 H new ATOM 0 HA ASN A 25 -8.182 24.736 4.155 1.00 13.23 H new ATOM 0 HB2 ASN A 25 -9.261 22.065 5.132 1.00 73.34 H new ATOM 0 HB3 ASN A 25 -9.997 23.596 5.564 1.00 73.34 H new ATOM 0 HD21 ASN A 25 -10.974 21.832 2.094 1.00 73.32 H new ATOM 0 HD22 ASN A 25 -10.144 21.050 3.444 1.00 73.32 H new ATOM 439 N LYS A 26 -6.398 23.334 6.383 1.00 34.23 N ATOM 440 CA LYS A 26 -5.743 23.493 7.676 1.00 14.42 C ATOM 441 C LYS A 26 -4.596 24.495 7.585 1.00 33.42 C ATOM 442 O LYS A 26 -4.290 25.193 8.552 1.00 21.54 O ATOM 443 CB LYS A 26 -5.219 22.145 8.175 1.00 12.04 C ATOM 444 CG LYS A 26 -6.213 21.008 8.012 1.00 65.24 C ATOM 445 CD LYS A 26 -7.437 21.206 8.890 1.00 62.15 C ATOM 446 CE LYS A 26 -8.484 20.132 8.637 1.00 25.30 C ATOM 447 NZ LYS A 26 -9.794 20.717 8.239 1.00 21.41 N ATOM 0 H LYS A 26 -5.966 22.638 5.775 1.00 34.23 H new ATOM 0 HA LYS A 26 -6.479 23.874 8.384 1.00 14.42 H new ATOM 0 HB2 LYS A 26 -4.305 21.898 7.635 1.00 12.04 H new ATOM 0 HB3 LYS A 26 -4.953 22.235 9.228 1.00 12.04 H new ATOM 0 HG2 LYS A 26 -6.520 20.939 6.968 1.00 65.24 H new ATOM 0 HG3 LYS A 26 -5.731 20.064 8.265 1.00 65.24 H new ATOM 0 HD2 LYS A 26 -7.141 21.187 9.939 1.00 62.15 H new ATOM 0 HD3 LYS A 26 -7.868 22.189 8.698 1.00 62.15 H new ATOM 0 HE2 LYS A 26 -8.133 19.460 7.853 1.00 25.30 H new ATOM 0 HE3 LYS A 26 -8.613 19.531 9.537 1.00 25.30 H new ATOM 0 HZ1 LYS A 26 -10.480 19.953 8.076 1.00 21.41 H new ATOM 0 HZ2 LYS A 26 -10.142 21.338 8.997 1.00 21.41 H new ATOM 0 HZ3 LYS A 26 -9.677 21.269 7.366 1.00 21.41 H new ATOM 461 N HIS A 27 -3.966 24.561 6.417 1.00 52.14 N ATOM 462 CA HIS A 27 -2.854 25.479 6.199 1.00 2.21 C ATOM 463 C HIS A 27 -2.932 26.108 4.811 1.00 1.12 C ATOM 464 O HIS A 27 -2.779 27.319 4.658 1.00 12.21 O ATOM 465 CB HIS A 27 -1.521 24.748 6.366 1.00 14.23 C ATOM 466 CG HIS A 27 -1.387 24.042 7.680 1.00 25.20 C ATOM 467 ND1 HIS A 27 -1.929 22.798 7.925 1.00 15.21 N ATOM 468 CD2 HIS A 27 -0.764 24.411 8.824 1.00 71.01 C ATOM 469 CE1 HIS A 27 -1.648 22.434 9.163 1.00 34.24 C ATOM 470 NE2 HIS A 27 -0.942 23.395 9.730 1.00 25.23 N ATOM 0 H HIS A 27 -4.206 23.990 5.607 1.00 52.14 H new ATOM 0 HA HIS A 27 -2.920 26.273 6.943 1.00 2.21 H new ATOM 0 HB2 HIS A 27 -1.410 24.023 5.560 1.00 14.23 H new ATOM 0 HB3 HIS A 27 -0.707 25.466 6.263 1.00 14.23 H new ATOM 0 HD2 HIS A 27 -0.227 25.333 8.992 1.00 71.01 H new ATOM 0 HE1 HIS A 27 -1.945 21.508 9.632 1.00 34.24 H new ATOM 0 HE2 HIS A 27 -0.587 23.384 10.686 1.00 25.23 H new ATOM 478 N GLY A 28 -3.170 25.276 3.802 1.00 71.21 N ATOM 479 CA GLY A 28 -3.263 25.769 2.440 1.00 31.41 C ATOM 480 C GLY A 28 -1.978 25.568 1.662 1.00 41.12 C ATOM 481 O GLY A 28 -1.680 26.324 0.736 1.00 30.25 O ATOM 0 H GLY A 28 -3.300 24.269 3.903 1.00 71.21 H new ATOM 0 HA2 GLY A 28 -4.078 25.259 1.927 1.00 31.41 H new ATOM 0 HA3 GLY A 28 -3.512 26.830 2.457 1.00 31.41 H new ATOM 485 N TYR A 29 -1.214 24.549 2.038 1.00 63.23 N ATOM 486 CA TYR A 29 0.049 24.254 1.371 1.00 60.30 C ATOM 487 C TYR A 29 0.086 22.806 0.890 1.00 1.24 C ATOM 488 O TYR A 29 -0.912 22.090 0.965 1.00 74.44 O ATOM 489 CB TYR A 29 1.223 24.520 2.315 1.00 33.42 C ATOM 490 CG TYR A 29 1.550 25.987 2.476 1.00 64.13 C ATOM 491 CD1 TYR A 29 0.689 26.841 3.153 1.00 54.01 C ATOM 492 CD2 TYR A 29 2.721 26.519 1.949 1.00 13.45 C ATOM 493 CE1 TYR A 29 0.983 28.183 3.302 1.00 64.45 C ATOM 494 CE2 TYR A 29 3.024 27.859 2.095 1.00 43.15 C ATOM 495 CZ TYR A 29 2.153 28.687 2.771 1.00 35.30 C ATOM 496 OH TYR A 29 2.451 30.022 2.916 1.00 14.24 O ATOM 0 H TYR A 29 -1.447 23.913 2.801 1.00 63.23 H new ATOM 0 HA TYR A 29 0.134 24.908 0.503 1.00 60.30 H new ATOM 0 HB2 TYR A 29 0.994 24.098 3.294 1.00 33.42 H new ATOM 0 HB3 TYR A 29 2.104 23.999 1.941 1.00 33.42 H new ATOM 0 HD1 TYR A 29 -0.227 26.449 3.570 1.00 54.01 H new ATOM 0 HD2 TYR A 29 3.405 25.875 1.417 1.00 13.45 H new ATOM 0 HE1 TYR A 29 0.302 28.833 3.831 1.00 64.45 H new ATOM 0 HE2 TYR A 29 3.939 28.256 1.681 1.00 43.15 H new ATOM 0 HH TYR A 29 3.310 30.214 2.486 1.00 14.24 H new ATOM 506 N TYR A 30 1.245 22.383 0.398 1.00 30.12 N ATOM 507 CA TYR A 30 1.414 21.022 -0.097 1.00 33.24 C ATOM 508 C TYR A 30 2.833 20.522 0.156 1.00 41.43 C ATOM 509 O TYR A 30 3.054 19.512 0.824 1.00 12.31 O ATOM 510 CB TYR A 30 1.097 20.957 -1.592 1.00 12.34 C ATOM 511 CG TYR A 30 -0.030 21.874 -2.012 1.00 31.32 C ATOM 512 CD1 TYR A 30 -1.327 21.393 -2.152 1.00 5.51 C ATOM 513 CD2 TYR A 30 0.201 23.219 -2.270 1.00 3.25 C ATOM 514 CE1 TYR A 30 -2.359 22.227 -2.536 1.00 73.22 C ATOM 515 CE2 TYR A 30 -0.825 24.060 -2.653 1.00 35.02 C ATOM 516 CZ TYR A 30 -2.104 23.559 -2.785 1.00 2.20 C ATOM 517 OH TYR A 30 -3.129 24.393 -3.168 1.00 11.20 O ATOM 0 H TYR A 30 2.081 22.963 0.331 1.00 30.12 H new ATOM 0 HA TYR A 30 0.720 20.378 0.443 1.00 33.24 H new ATOM 0 HB2 TYR A 30 1.993 21.214 -2.157 1.00 12.34 H new ATOM 0 HB3 TYR A 30 0.838 19.932 -1.856 1.00 12.34 H new ATOM 0 HD1 TYR A 30 -1.531 20.350 -1.957 1.00 5.51 H new ATOM 0 HD2 TYR A 30 1.201 23.614 -2.169 1.00 3.25 H new ATOM 0 HE1 TYR A 30 -3.361 21.838 -2.641 1.00 73.22 H new ATOM 0 HE2 TYR A 30 -0.628 25.104 -2.848 1.00 35.02 H new ATOM 0 HH TYR A 30 -2.781 25.299 -3.303 1.00 11.20 H new ATOM 527 N PRO A 31 3.820 21.247 -0.391 1.00 42.33 N ATOM 528 CA PRO A 31 5.236 20.899 -0.239 1.00 51.11 C ATOM 529 C PRO A 31 5.736 21.113 1.186 1.00 53.25 C ATOM 530 O PRO A 31 4.944 21.309 2.108 1.00 62.11 O ATOM 531 CB PRO A 31 5.942 21.856 -1.203 1.00 22.20 C ATOM 532 CG PRO A 31 5.021 23.021 -1.323 1.00 62.42 C ATOM 533 CD PRO A 31 3.630 22.463 -1.200 1.00 41.12 C ATOM 0 HA PRO A 31 5.422 19.846 -0.450 1.00 51.11 H new ATOM 0 HB2 PRO A 31 6.916 22.159 -0.818 1.00 22.20 H new ATOM 0 HB3 PRO A 31 6.115 21.386 -2.171 1.00 22.20 H new ATOM 0 HG2 PRO A 31 5.217 23.756 -0.542 1.00 62.42 H new ATOM 0 HG3 PRO A 31 5.155 23.528 -2.279 1.00 62.42 H new ATOM 0 HD2 PRO A 31 2.956 23.168 -0.713 1.00 41.12 H new ATOM 0 HD3 PRO A 31 3.201 22.234 -2.176 1.00 41.12 H new ATOM 541 N TRP A 32 7.052 21.075 1.357 1.00 11.35 N ATOM 542 CA TRP A 32 7.657 21.266 2.671 1.00 33.10 C ATOM 543 C TRP A 32 7.779 22.749 3.004 1.00 34.32 C ATOM 544 O TRP A 32 8.327 23.117 4.043 1.00 75.14 O ATOM 545 CB TRP A 32 9.035 20.604 2.722 1.00 52.15 C ATOM 546 CG TRP A 32 10.125 21.458 2.147 1.00 31.44 C ATOM 547 CD1 TRP A 32 10.982 22.266 2.838 1.00 42.25 C ATOM 548 CD2 TRP A 32 10.473 21.588 0.765 1.00 73.03 C ATOM 549 NE1 TRP A 32 11.842 22.892 1.967 1.00 20.50 N ATOM 550 CE2 TRP A 32 11.551 22.492 0.690 1.00 72.43 C ATOM 551 CE3 TRP A 32 9.980 21.028 -0.417 1.00 61.00 C ATOM 552 CZ2 TRP A 32 12.141 22.847 -0.520 1.00 61.12 C ATOM 553 CZ3 TRP A 32 10.567 21.382 -1.617 1.00 71.20 C ATOM 554 CH2 TRP A 32 11.639 22.284 -1.661 1.00 75.55 C ATOM 0 H TRP A 32 7.721 20.914 0.604 1.00 11.35 H new ATOM 0 HA TRP A 32 7.010 20.798 3.413 1.00 33.10 H new ATOM 0 HB2 TRP A 32 9.278 20.366 3.758 1.00 52.15 H new ATOM 0 HB3 TRP A 32 8.997 19.660 2.178 1.00 52.15 H new ATOM 0 HD1 TRP A 32 10.984 22.394 3.910 1.00 42.25 H new ATOM 0 HE1 TRP A 32 12.578 23.548 2.229 1.00 20.50 H new ATOM 0 HE3 TRP A 32 9.155 20.331 -0.393 1.00 61.00 H new ATOM 0 HZ2 TRP A 32 12.966 23.543 -0.556 1.00 61.12 H new ATOM 0 HZ3 TRP A 32 10.193 20.956 -2.537 1.00 71.20 H new ATOM 0 HH2 TRP A 32 12.077 22.539 -2.614 1.00 75.55 H new ATOM 565 N GLU A 33 7.264 23.595 2.117 1.00 64.41 N ATOM 566 CA GLU A 33 7.317 25.038 2.319 1.00 63.24 C ATOM 567 C GLU A 33 6.125 25.516 3.141 1.00 14.25 C ATOM 568 O GLU A 33 5.469 26.498 2.791 1.00 60.23 O ATOM 569 CB GLU A 33 7.345 25.763 0.971 1.00 21.34 C ATOM 570 CG GLU A 33 8.336 25.172 -0.017 1.00 61.04 C ATOM 571 CD GLU A 33 8.230 25.798 -1.395 1.00 35.45 C ATOM 572 OE1 GLU A 33 8.217 27.044 -1.480 1.00 33.40 O ATOM 573 OE2 GLU A 33 8.159 25.042 -2.386 1.00 52.22 O ATOM 0 H GLU A 33 6.806 23.306 1.253 1.00 64.41 H new ATOM 0 HA GLU A 33 8.230 25.269 2.867 1.00 63.24 H new ATOM 0 HB2 GLU A 33 6.347 25.736 0.533 1.00 21.34 H new ATOM 0 HB3 GLU A 33 7.592 26.812 1.137 1.00 21.34 H new ATOM 0 HG2 GLU A 33 9.348 25.309 0.363 1.00 61.04 H new ATOM 0 HG3 GLU A 33 8.168 24.098 -0.096 1.00 61.04 H new ATOM 580 N ILE A 34 5.850 24.816 4.236 1.00 33.54 N ATOM 581 CA ILE A 34 4.737 25.169 5.109 1.00 30.53 C ATOM 582 C ILE A 34 5.206 26.032 6.276 1.00 73.14 C ATOM 583 O ILE A 34 6.203 25.739 6.935 1.00 2.52 O ATOM 584 CB ILE A 34 4.036 23.914 5.663 1.00 10.01 C ATOM 585 CG1 ILE A 34 3.544 23.029 4.516 1.00 41.53 C ATOM 586 CG2 ILE A 34 2.879 24.310 6.568 1.00 75.14 C ATOM 587 CD1 ILE A 34 3.540 21.554 4.849 1.00 14.12 C ATOM 0 H ILE A 34 6.383 24.001 4.540 1.00 33.54 H new ATOM 0 HA ILE A 34 4.028 25.734 4.504 1.00 30.53 H new ATOM 0 HB ILE A 34 4.755 23.345 6.253 1.00 10.01 H new ATOM 0 HG12 ILE A 34 2.534 23.334 4.240 1.00 41.53 H new ATOM 0 HG13 ILE A 34 4.176 23.194 3.644 1.00 41.53 H new ATOM 0 HG21 ILE A 34 2.394 23.413 6.952 1.00 75.14 H new ATOM 0 HG22 ILE A 34 3.255 24.903 7.401 1.00 75.14 H new ATOM 0 HG23 ILE A 34 2.158 24.898 6.000 1.00 75.14 H new ATOM 0 HD11 ILE A 34 3.180 20.988 3.990 1.00 14.12 H new ATOM 0 HD12 ILE A 34 4.552 21.234 5.096 1.00 14.12 H new ATOM 0 HD13 ILE A 34 2.885 21.375 5.702 1.00 14.12 H new ATOM 599 N PRO A 35 4.469 27.121 6.539 1.00 51.53 N ATOM 600 CA PRO A 35 4.788 28.049 7.628 1.00 64.00 C ATOM 601 C PRO A 35 4.547 27.434 9.002 1.00 4.04 C ATOM 602 O PRO A 35 4.280 26.238 9.119 1.00 14.13 O ATOM 603 CB PRO A 35 3.830 29.219 7.390 1.00 23.22 C ATOM 604 CG PRO A 35 2.685 28.625 6.646 1.00 73.03 C ATOM 605 CD PRO A 35 3.267 27.532 5.793 1.00 30.53 C ATOM 0 HA PRO A 35 5.840 28.335 7.625 1.00 64.00 H new ATOM 0 HB2 PRO A 35 3.504 29.661 8.331 1.00 23.22 H new ATOM 0 HB3 PRO A 35 4.308 30.011 6.814 1.00 23.22 H new ATOM 0 HG2 PRO A 35 1.938 28.228 7.333 1.00 73.03 H new ATOM 0 HG3 PRO A 35 2.187 29.376 6.032 1.00 73.03 H new ATOM 0 HD2 PRO A 35 2.569 26.704 5.669 1.00 30.53 H new ATOM 0 HD3 PRO A 35 3.517 27.891 4.795 1.00 30.53 H new ATOM 613 N ARG A 36 4.644 28.259 10.040 1.00 71.02 N ATOM 614 CA ARG A 36 4.437 27.795 11.406 1.00 10.35 C ATOM 615 C ARG A 36 3.907 28.922 12.289 1.00 45.24 C ATOM 616 O ARG A 36 4.019 30.099 11.943 1.00 2.11 O ATOM 617 CB ARG A 36 5.744 27.251 11.986 1.00 34.52 C ATOM 618 CG ARG A 36 6.942 28.152 11.739 1.00 62.23 C ATOM 619 CD ARG A 36 7.922 27.520 10.762 1.00 1.23 C ATOM 620 NE ARG A 36 9.240 28.147 10.827 1.00 73.22 N ATOM 621 CZ ARG A 36 10.255 27.806 10.040 1.00 14.52 C ATOM 622 NH1 ARG A 36 10.104 26.851 9.134 1.00 74.32 N ATOM 623 NH2 ARG A 36 11.423 28.423 10.159 1.00 5.11 N ATOM 0 H ARG A 36 4.865 29.252 9.960 1.00 71.02 H new ATOM 0 HA ARG A 36 3.697 26.995 11.383 1.00 10.35 H new ATOM 0 HB2 ARG A 36 5.623 27.108 13.060 1.00 34.52 H new ATOM 0 HB3 ARG A 36 5.943 26.270 11.554 1.00 34.52 H new ATOM 0 HG2 ARG A 36 6.603 29.111 11.347 1.00 62.23 H new ATOM 0 HG3 ARG A 36 7.447 28.354 12.683 1.00 62.23 H new ATOM 0 HD2 ARG A 36 8.015 26.456 10.979 1.00 1.23 H new ATOM 0 HD3 ARG A 36 7.530 27.605 9.749 1.00 1.23 H new ATOM 0 HE ARG A 36 9.389 28.886 11.514 1.00 73.22 H new ATOM 0 HH11 ARG A 36 9.207 26.375 9.039 1.00 74.32 H new ATOM 0 HH12 ARG A 36 10.885 26.592 8.531 1.00 74.32 H new ATOM 0 HH21 ARG A 36 11.542 29.159 10.855 1.00 5.11 H new ATOM 0 HH22 ARG A 36 12.202 28.161 9.555 1.00 5.11 H new ATOM 637 N CYS A 37 3.331 28.554 13.427 1.00 20.22 N ATOM 638 CA CYS A 37 2.783 29.533 14.359 1.00 52.55 C ATOM 639 C CYS A 37 3.819 29.928 15.405 1.00 24.04 C ATOM 640 O CYS A 37 4.184 31.097 15.522 1.00 45.33 O ATOM 641 CB CYS A 37 1.535 28.974 15.044 1.00 64.10 C ATOM 642 SG CYS A 37 1.870 27.617 16.192 1.00 55.34 S ATOM 0 H CYS A 37 3.231 27.584 13.727 1.00 20.22 H new ATOM 0 HA CYS A 37 2.509 30.423 13.792 1.00 52.55 H new ATOM 0 HB2 CYS A 37 1.039 29.780 15.585 1.00 64.10 H new ATOM 0 HB3 CYS A 37 0.839 28.627 14.280 1.00 64.10 H new ATOM 0 HG CYS A 37 0.755 27.213 16.723 1.00 55.34 H new TER 648 CYS A 37