USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 482 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 NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= -0.79 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0115 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.61! X(o=-2.6!,f=-2.1) USER MOD Single : A 17 SER OG : rot 180:sc= -0.011 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 67:sc= 0.843 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.0343) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0806 K(o=-0.081,f=-1.7!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot -133:sc= -1.51! USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -130:sc= -5.12! (180deg=-7.63!) USER MOD Single : A 45 GLN : amide:sc= -0.139 K(o=-0.14,f=-1.3!) USER MOD Single : A 47 GLN : amide:sc= -0.701 K(o=-0.7,f=-1.6) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 96:sc= 0.0895 USER MOD Single : A 54 THR OG1 : rot -65:sc= -1.37! USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.486 15.525 -15.492 1.00 0.00 N ATOM 2 CA MET A 1 -6.884 14.904 -14.196 1.00 0.00 C ATOM 3 C MET A 1 -6.142 13.573 -13.994 1.00 0.00 C ATOM 4 O MET A 1 -6.636 12.534 -14.384 1.00 0.00 O ATOM 5 CB MET A 1 -8.390 14.666 -14.318 1.00 0.00 C ATOM 6 CG MET A 1 -9.145 15.848 -13.707 1.00 0.00 C ATOM 7 SD MET A 1 -10.743 15.282 -13.074 1.00 0.00 S ATOM 8 CE MET A 1 -11.775 16.037 -14.355 1.00 0.00 C ATOM 0 H1 MET A 1 -6.994 16.424 -15.617 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.461 15.704 -15.491 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.724 14.881 -16.273 1.00 0.00 H new ATOM 0 HA MET A 1 -6.639 15.536 -13.342 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.666 14.547 -15.366 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.665 13.743 -13.809 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.559 16.290 -12.901 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.294 16.625 -14.457 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.823 15.811 -14.158 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.630 17.117 -14.349 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.495 15.638 -15.330 1.00 0.00 H new ATOM 20 N PRO A 2 -4.974 13.640 -13.390 1.00 0.00 N ATOM 21 CA PRO A 2 -4.183 12.406 -13.150 1.00 0.00 C ATOM 22 C PRO A 2 -4.827 11.566 -12.035 1.00 0.00 C ATOM 23 O PRO A 2 -5.483 12.096 -11.158 1.00 0.00 O ATOM 24 CB PRO A 2 -2.817 12.932 -12.716 1.00 0.00 C ATOM 25 CG PRO A 2 -3.084 14.292 -12.156 1.00 0.00 C ATOM 26 CD PRO A 2 -4.286 14.839 -12.880 1.00 0.00 C ATOM 0 HA PRO A 2 -4.124 11.758 -14.024 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.363 12.280 -11.970 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.127 12.981 -13.559 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.272 14.237 -11.084 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.221 14.943 -12.296 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.928 15.413 -12.211 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.994 15.506 -13.691 1.00 0.00 H new ATOM 34 N LYS A 3 -4.646 10.260 -12.059 1.00 0.00 N ATOM 35 CA LYS A 3 -5.255 9.400 -10.997 1.00 0.00 C ATOM 36 C LYS A 3 -4.170 8.539 -10.330 1.00 0.00 C ATOM 37 O LYS A 3 -3.145 8.262 -10.924 1.00 0.00 O ATOM 38 CB LYS A 3 -6.267 8.515 -11.729 1.00 0.00 C ATOM 39 CG LYS A 3 -7.316 9.393 -12.420 1.00 0.00 C ATOM 40 CD LYS A 3 -8.684 8.703 -12.367 1.00 0.00 C ATOM 41 CE LYS A 3 -8.959 7.999 -13.699 1.00 0.00 C ATOM 42 NZ LYS A 3 -10.390 8.283 -13.997 1.00 0.00 N ATOM 0 H LYS A 3 -4.106 9.760 -12.765 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.727 9.988 -10.210 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.756 7.894 -12.465 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.751 7.840 -11.024 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.369 10.366 -11.931 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.028 9.573 -13.456 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.706 7.980 -11.551 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.464 9.436 -12.164 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.309 8.378 -14.487 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.777 6.927 -13.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.653 7.833 -14.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.985 7.905 -13.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.532 9.311 -14.070 1.00 0.00 H new ATOM 56 N PHE A 4 -4.383 8.107 -9.101 1.00 0.00 N ATOM 57 CA PHE A 4 -3.355 7.265 -8.414 1.00 0.00 C ATOM 58 C PHE A 4 -3.902 5.841 -8.193 1.00 0.00 C ATOM 59 O PHE A 4 -5.096 5.618 -8.252 1.00 0.00 O ATOM 60 CB PHE A 4 -3.091 7.970 -7.076 1.00 0.00 C ATOM 61 CG PHE A 4 -2.098 7.172 -6.260 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.749 7.142 -6.629 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.532 6.461 -5.136 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.167 6.399 -5.875 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.617 5.718 -4.381 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.267 5.687 -4.750 1.00 0.00 C ATOM 0 H PHE A 4 -5.220 8.303 -8.553 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.440 7.162 -8.998 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.705 8.974 -7.254 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.024 8.080 -6.523 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.414 7.692 -7.496 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.573 6.485 -4.851 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.208 6.375 -6.161 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.953 5.169 -3.514 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.439 5.114 -4.167 1.00 0.00 H new ATOM 76 N TYR A 5 -3.037 4.877 -7.945 1.00 0.00 N ATOM 77 CA TYR A 5 -3.513 3.477 -7.730 1.00 0.00 C ATOM 78 C TYR A 5 -2.753 2.829 -6.558 1.00 0.00 C ATOM 79 O TYR A 5 -1.541 2.914 -6.481 1.00 0.00 O ATOM 80 CB TYR A 5 -3.197 2.757 -9.047 1.00 0.00 C ATOM 81 CG TYR A 5 -3.599 1.301 -8.956 1.00 0.00 C ATOM 82 CD1 TYR A 5 -4.892 0.953 -8.545 1.00 0.00 C ATOM 83 CD2 TYR A 5 -2.677 0.302 -9.286 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.262 -0.394 -8.465 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.047 -1.046 -9.204 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.339 -1.394 -8.794 1.00 0.00 C ATOM 87 OH TYR A 5 -4.704 -2.723 -8.715 1.00 0.00 O ATOM 0 H TYR A 5 -2.027 5.005 -7.884 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.573 3.428 -7.479 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.727 3.238 -9.869 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.132 2.835 -9.266 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.603 1.724 -8.290 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.680 0.570 -9.604 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.259 -0.662 -8.150 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.335 -1.818 -9.457 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.947 -3.286 -8.979 1.00 0.00 H new ATOM 97 N CYS A 6 -3.451 2.171 -5.652 1.00 0.00 N ATOM 98 CA CYS A 6 -2.756 1.513 -4.503 1.00 0.00 C ATOM 99 C CYS A 6 -2.919 -0.013 -4.603 1.00 0.00 C ATOM 100 O CYS A 6 -3.938 -0.555 -4.218 1.00 0.00 O ATOM 101 CB CYS A 6 -3.448 2.048 -3.246 1.00 0.00 C ATOM 102 SG CYS A 6 -2.498 1.561 -1.786 1.00 0.00 S ATOM 0 H CYS A 6 -4.465 2.065 -5.663 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.687 1.725 -4.490 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.529 3.134 -3.296 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.463 1.656 -3.181 1.00 0.00 H new ATOM 107 N ASP A 7 -1.929 -0.714 -5.126 1.00 0.00 N ATOM 108 CA ASP A 7 -2.057 -2.214 -5.253 1.00 0.00 C ATOM 109 C ASP A 7 -2.350 -2.854 -3.885 1.00 0.00 C ATOM 110 O ASP A 7 -3.109 -3.801 -3.800 1.00 0.00 O ATOM 111 CB ASP A 7 -0.720 -2.734 -5.813 1.00 0.00 C ATOM 112 CG ASP A 7 0.427 -2.351 -4.873 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.953 -1.262 -5.025 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.758 -3.156 -4.017 1.00 0.00 O ATOM 0 H ASP A 7 -1.051 -0.321 -5.466 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.884 -2.473 -5.914 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.761 -3.817 -5.927 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.544 -2.315 -6.804 1.00 0.00 H new ATOM 119 N TYR A 8 -1.771 -2.350 -2.812 1.00 0.00 N ATOM 120 CA TYR A 8 -2.056 -2.960 -1.462 1.00 0.00 C ATOM 121 C TYR A 8 -3.553 -2.828 -1.125 1.00 0.00 C ATOM 122 O TYR A 8 -4.117 -3.686 -0.473 1.00 0.00 O ATOM 123 CB TYR A 8 -1.206 -2.195 -0.431 1.00 0.00 C ATOM 124 CG TYR A 8 0.264 -2.338 -0.768 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.812 -3.603 -1.030 1.00 0.00 C ATOM 126 CD2 TYR A 8 1.079 -1.201 -0.817 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.171 -3.727 -1.341 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.438 -1.326 -1.129 1.00 0.00 C ATOM 129 CZ TYR A 8 2.985 -2.588 -1.390 1.00 0.00 C ATOM 130 OH TYR A 8 4.324 -2.710 -1.698 1.00 0.00 O ATOM 0 H TYR A 8 -1.127 -1.559 -2.809 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.808 -4.021 -1.455 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.486 -1.142 -0.425 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.398 -2.581 0.570 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.185 -4.481 -0.992 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.659 -0.227 -0.614 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.592 -4.701 -1.543 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.065 -0.448 -1.168 1.00 0.00 H new ATOM 0 HH TYR A 8 4.743 -1.824 -1.690 1.00 0.00 H new ATOM 140 N CYS A 9 -4.209 -1.769 -1.567 1.00 0.00 N ATOM 141 CA CYS A 9 -5.674 -1.616 -1.266 1.00 0.00 C ATOM 142 C CYS A 9 -6.558 -2.188 -2.398 1.00 0.00 C ATOM 143 O CYS A 9 -7.765 -2.239 -2.259 1.00 0.00 O ATOM 144 CB CYS A 9 -5.914 -0.107 -1.126 1.00 0.00 C ATOM 145 SG CYS A 9 -5.317 0.451 0.485 1.00 0.00 S ATOM 0 H CYS A 9 -3.796 -1.015 -2.116 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.938 -2.166 -0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.398 0.429 -1.923 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.976 0.114 -1.229 1.00 0.00 H new ATOM 150 N ASP A 10 -5.991 -2.617 -3.520 1.00 0.00 N ATOM 151 CA ASP A 10 -6.832 -3.169 -4.633 1.00 0.00 C ATOM 152 C ASP A 10 -7.917 -2.156 -5.040 1.00 0.00 C ATOM 153 O ASP A 10 -9.041 -2.527 -5.320 1.00 0.00 O ATOM 154 CB ASP A 10 -7.469 -4.448 -4.075 1.00 0.00 C ATOM 155 CG ASP A 10 -7.742 -5.424 -5.220 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.790 -5.847 -5.854 1.00 0.00 O ATOM 157 OD2 ASP A 10 -8.901 -5.733 -5.444 1.00 0.00 O ATOM 0 H ASP A 10 -4.988 -2.605 -3.703 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.239 -3.373 -5.525 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.806 -4.907 -3.342 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.398 -4.208 -3.558 1.00 0.00 H new ATOM 162 N THR A 11 -7.589 -0.880 -5.077 1.00 0.00 N ATOM 163 CA THR A 11 -8.602 0.146 -5.470 1.00 0.00 C ATOM 164 C THR A 11 -7.936 1.240 -6.319 1.00 0.00 C ATOM 165 O THR A 11 -6.723 1.304 -6.403 1.00 0.00 O ATOM 166 CB THR A 11 -9.128 0.723 -4.149 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.099 1.722 -4.426 1.00 0.00 O ATOM 168 CG2 THR A 11 -7.978 1.338 -3.345 1.00 0.00 C ATOM 0 H THR A 11 -6.665 -0.511 -4.852 1.00 0.00 H new ATOM 0 HA THR A 11 -9.409 -0.275 -6.070 1.00 0.00 H new ATOM 0 HB THR A 11 -9.579 -0.079 -3.565 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.438 2.091 -3.584 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.364 1.744 -2.410 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.235 0.571 -3.128 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.516 2.137 -3.924 1.00 0.00 H new ATOM 176 N TYR A 12 -8.709 2.096 -6.953 1.00 0.00 N ATOM 177 CA TYR A 12 -8.100 3.169 -7.793 1.00 0.00 C ATOM 178 C TYR A 12 -8.472 4.557 -7.249 1.00 0.00 C ATOM 179 O TYR A 12 -9.595 4.783 -6.839 1.00 0.00 O ATOM 180 CB TYR A 12 -8.690 2.958 -9.184 1.00 0.00 C ATOM 181 CG TYR A 12 -7.800 3.608 -10.216 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.138 4.857 -10.749 1.00 0.00 C ATOM 183 CD2 TYR A 12 -6.637 2.958 -10.643 1.00 0.00 C ATOM 184 CE1 TYR A 12 -7.311 5.456 -11.708 1.00 0.00 C ATOM 185 CE2 TYR A 12 -5.810 3.554 -11.600 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.147 4.804 -12.133 1.00 0.00 C ATOM 187 OH TYR A 12 -5.332 5.394 -13.078 1.00 0.00 O ATOM 0 H TYR A 12 -9.729 2.094 -6.922 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.011 3.121 -7.798 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.786 1.892 -9.391 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.692 3.384 -9.233 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -9.036 5.359 -10.421 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.377 1.993 -10.232 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.571 6.420 -12.119 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.912 3.051 -11.928 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.566 4.810 -13.260 1.00 0.00 H new ATOM 197 N LEU A 13 -7.543 5.493 -7.250 1.00 0.00 N ATOM 198 CA LEU A 13 -7.865 6.866 -6.737 1.00 0.00 C ATOM 199 C LEU A 13 -8.199 7.794 -7.917 1.00 0.00 C ATOM 200 O LEU A 13 -7.949 7.454 -9.059 1.00 0.00 O ATOM 201 CB LEU A 13 -6.607 7.349 -6.002 1.00 0.00 C ATOM 202 CG LEU A 13 -6.544 6.704 -4.615 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.800 5.368 -4.704 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.805 7.636 -3.650 1.00 0.00 C ATOM 0 H LEU A 13 -6.587 5.365 -7.581 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.728 6.863 -6.071 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.717 7.091 -6.575 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.622 8.435 -5.909 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.557 6.532 -4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.756 4.910 -3.716 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.326 4.703 -5.389 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.788 5.539 -5.070 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.760 7.176 -2.663 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.793 7.810 -4.015 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.335 8.586 -3.584 1.00 0.00 H new ATOM 216 N THR A 14 -8.769 8.954 -7.661 1.00 0.00 N ATOM 217 CA THR A 14 -9.118 9.876 -8.796 1.00 0.00 C ATOM 218 C THR A 14 -8.083 11.010 -8.955 1.00 0.00 C ATOM 219 O THR A 14 -7.863 11.484 -10.055 1.00 0.00 O ATOM 220 CB THR A 14 -10.520 10.438 -8.478 1.00 0.00 C ATOM 221 OG1 THR A 14 -10.980 11.193 -9.589 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.487 11.338 -7.235 1.00 0.00 C ATOM 0 H THR A 14 -9.004 9.298 -6.730 1.00 0.00 H new ATOM 0 HA THR A 14 -9.112 9.339 -9.745 1.00 0.00 H new ATOM 0 HB THR A 14 -11.191 9.602 -8.280 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.871 11.552 -9.394 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.488 11.719 -7.035 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.141 10.761 -6.377 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.809 12.173 -7.408 1.00 0.00 H new ATOM 230 N HIS A 15 -7.448 11.455 -7.889 1.00 0.00 N ATOM 231 CA HIS A 15 -6.445 12.555 -8.028 1.00 0.00 C ATOM 232 C HIS A 15 -5.055 12.064 -7.596 1.00 0.00 C ATOM 233 O HIS A 15 -4.914 11.416 -6.575 1.00 0.00 O ATOM 234 CB HIS A 15 -6.929 13.669 -7.095 1.00 0.00 C ATOM 235 CG HIS A 15 -8.304 14.127 -7.506 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.666 14.297 -8.835 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.415 14.460 -6.771 1.00 0.00 C ATOM 238 CE1 HIS A 15 -9.946 14.712 -8.856 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.450 14.828 -7.624 1.00 0.00 N ATOM 0 H HIS A 15 -7.583 11.105 -6.941 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.359 12.899 -9.059 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.949 13.309 -6.066 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.233 14.508 -7.126 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.476 14.439 -5.693 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.499 14.925 -9.759 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.391 15.123 -7.365 1.00 0.00 H new ATOM 247 N ASP A 16 -4.024 12.368 -8.360 1.00 0.00 N ATOM 248 CA ASP A 16 -2.651 11.919 -7.978 1.00 0.00 C ATOM 249 C ASP A 16 -1.791 13.135 -7.603 1.00 0.00 C ATOM 250 O ASP A 16 -1.241 13.797 -8.464 1.00 0.00 O ATOM 251 CB ASP A 16 -2.092 11.225 -9.223 1.00 0.00 C ATOM 252 CG ASP A 16 -0.693 10.682 -8.922 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.525 10.077 -7.876 1.00 0.00 O ATOM 254 OD2 ASP A 16 0.187 10.882 -9.743 1.00 0.00 O ATOM 0 H ASP A 16 -4.080 12.905 -9.226 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.657 11.251 -7.116 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.752 10.412 -9.526 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.049 11.927 -10.055 1.00 0.00 H new ATOM 259 N SER A 17 -1.678 13.442 -6.328 1.00 0.00 N ATOM 260 CA SER A 17 -0.861 14.621 -5.911 1.00 0.00 C ATOM 261 C SER A 17 -0.111 14.309 -4.605 1.00 0.00 C ATOM 262 O SER A 17 -0.270 13.238 -4.052 1.00 0.00 O ATOM 263 CB SER A 17 -1.880 15.744 -5.696 1.00 0.00 C ATOM 264 OG SER A 17 -1.717 16.724 -6.714 1.00 0.00 O ATOM 0 H SER A 17 -2.116 12.926 -5.565 1.00 0.00 H new ATOM 0 HA SER A 17 -0.107 14.890 -6.650 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.893 15.342 -5.720 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.740 16.196 -4.714 1.00 0.00 H new ATOM 0 HG SER A 17 -2.368 17.444 -6.582 1.00 0.00 H new ATOM 270 N PRO A 18 0.684 15.251 -4.145 1.00 0.00 N ATOM 271 CA PRO A 18 1.446 15.039 -2.887 1.00 0.00 C ATOM 272 C PRO A 18 0.506 15.028 -1.666 1.00 0.00 C ATOM 273 O PRO A 18 0.780 14.359 -0.686 1.00 0.00 O ATOM 274 CB PRO A 18 2.405 16.227 -2.838 1.00 0.00 C ATOM 275 CG PRO A 18 1.752 17.286 -3.664 1.00 0.00 C ATOM 276 CD PRO A 18 0.950 16.579 -4.726 1.00 0.00 C ATOM 0 HA PRO A 18 1.965 14.081 -2.864 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.561 16.566 -1.814 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.383 15.961 -3.239 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.109 17.914 -3.048 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.499 17.940 -4.115 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.025 17.111 -4.948 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.505 16.502 -5.661 1.00 0.00 H new ATOM 284 N SER A 19 -0.603 15.746 -1.710 1.00 0.00 N ATOM 285 CA SER A 19 -1.539 15.737 -0.534 1.00 0.00 C ATOM 286 C SER A 19 -2.550 14.589 -0.680 1.00 0.00 C ATOM 287 O SER A 19 -2.816 13.876 0.270 1.00 0.00 O ATOM 288 CB SER A 19 -2.259 17.092 -0.544 1.00 0.00 C ATOM 289 OG SER A 19 -2.854 17.317 0.727 1.00 0.00 O ATOM 0 H SER A 19 -0.894 16.327 -2.496 1.00 0.00 H new ATOM 0 HA SER A 19 -1.004 15.586 0.404 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.553 17.890 -0.774 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.021 17.106 -1.323 1.00 0.00 H new ATOM 0 HG SER A 19 -3.313 18.183 0.725 1.00 0.00 H new ATOM 295 N VAL A 20 -3.110 14.394 -1.859 1.00 0.00 N ATOM 296 CA VAL A 20 -4.100 13.267 -2.034 1.00 0.00 C ATOM 297 C VAL A 20 -3.406 11.925 -1.743 1.00 0.00 C ATOM 298 O VAL A 20 -3.914 11.117 -0.987 1.00 0.00 O ATOM 299 CB VAL A 20 -4.586 13.322 -3.496 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.547 12.158 -3.775 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.310 14.651 -3.738 1.00 0.00 C ATOM 0 H VAL A 20 -2.930 14.953 -2.693 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.942 13.363 -1.349 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.728 13.242 -4.163 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.885 12.205 -4.810 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.032 11.212 -3.604 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.407 12.229 -3.109 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.655 14.694 -4.771 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.165 14.727 -3.066 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.625 15.478 -3.549 1.00 0.00 H new ATOM 311 N ARG A 21 -2.246 11.680 -2.324 1.00 0.00 N ATOM 312 CA ARG A 21 -1.536 10.375 -2.049 1.00 0.00 C ATOM 313 C ARG A 21 -1.259 10.257 -0.544 1.00 0.00 C ATOM 314 O ARG A 21 -1.595 9.262 0.073 1.00 0.00 O ATOM 315 CB ARG A 21 -0.211 10.411 -2.829 1.00 0.00 C ATOM 316 CG ARG A 21 -0.494 10.318 -4.330 1.00 0.00 C ATOM 317 CD ARG A 21 0.700 10.877 -5.110 1.00 0.00 C ATOM 318 NE ARG A 21 1.518 9.686 -5.473 1.00 0.00 N ATOM 319 CZ ARG A 21 2.779 9.636 -5.139 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.141 9.908 -3.915 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.678 9.315 -6.029 1.00 0.00 N ATOM 0 H ARG A 21 -1.767 12.313 -2.965 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.139 9.521 -2.356 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.328 11.332 -2.607 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.428 9.585 -2.518 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.674 9.281 -4.613 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.397 10.877 -4.576 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.373 11.416 -5.999 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.273 11.579 -4.504 1.00 0.00 H new ATOM 0 HE ARG A 21 1.093 8.911 -5.982 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.439 10.160 -3.219 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.126 9.869 -3.654 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.395 9.103 -6.986 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.663 9.276 -5.768 1.00 0.00 H new ATOM 335 N LYS A 22 -0.673 11.273 0.063 1.00 0.00 N ATOM 336 CA LYS A 22 -0.414 11.200 1.546 1.00 0.00 C ATOM 337 C LYS A 22 -1.758 11.074 2.277 1.00 0.00 C ATOM 338 O LYS A 22 -1.886 10.307 3.212 1.00 0.00 O ATOM 339 CB LYS A 22 0.297 12.502 1.950 1.00 0.00 C ATOM 340 CG LYS A 22 1.811 12.310 1.848 1.00 0.00 C ATOM 341 CD LYS A 22 2.509 13.210 2.870 1.00 0.00 C ATOM 342 CE LYS A 22 3.770 12.513 3.387 1.00 0.00 C ATOM 343 NZ LYS A 22 3.330 11.775 4.603 1.00 0.00 N ATOM 0 H LYS A 22 -0.369 12.133 -0.394 1.00 0.00 H new ATOM 0 HA LYS A 22 0.204 10.340 1.805 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.021 13.319 1.302 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.023 12.778 2.968 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.069 11.267 2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.152 12.552 0.841 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.770 14.164 2.412 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.835 13.428 3.699 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.180 11.834 2.640 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.551 13.235 3.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.141 11.271 5.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.950 12.448 5.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.591 11.090 4.345 1.00 0.00 H new ATOM 357 N THR A 23 -2.782 11.798 1.840 1.00 0.00 N ATOM 358 CA THR A 23 -4.129 11.670 2.511 1.00 0.00 C ATOM 359 C THR A 23 -4.537 10.187 2.505 1.00 0.00 C ATOM 360 O THR A 23 -4.989 9.657 3.503 1.00 0.00 O ATOM 361 CB THR A 23 -5.119 12.509 1.678 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.718 13.871 1.703 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.530 12.385 2.260 1.00 0.00 C ATOM 0 H THR A 23 -2.742 12.458 1.063 1.00 0.00 H new ATOM 0 HA THR A 23 -4.113 12.020 3.543 1.00 0.00 H new ATOM 0 HB THR A 23 -5.122 12.143 0.651 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.866 13.970 1.230 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.222 12.981 1.665 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.841 11.340 2.241 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.532 12.745 3.289 1.00 0.00 H new ATOM 371 N HIS A 24 -4.341 9.504 1.391 1.00 0.00 N ATOM 372 CA HIS A 24 -4.679 8.042 1.347 1.00 0.00 C ATOM 373 C HIS A 24 -3.775 7.298 2.348 1.00 0.00 C ATOM 374 O HIS A 24 -4.217 6.402 3.042 1.00 0.00 O ATOM 375 CB HIS A 24 -4.385 7.562 -0.090 1.00 0.00 C ATOM 376 CG HIS A 24 -4.670 6.087 -0.191 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.930 5.587 -0.476 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.868 4.992 0.001 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.848 4.243 -0.440 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.609 3.829 -0.150 1.00 0.00 N ATOM 0 H HIS A 24 -3.967 9.892 0.525 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.720 7.855 1.609 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.000 8.112 -0.802 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.344 7.761 -0.346 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.766 6.136 -0.676 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.814 5.029 0.235 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.681 3.580 -0.623 1.00 0.00 H new ATOM 388 N CYS A 25 -2.509 7.667 2.428 1.00 0.00 N ATOM 389 CA CYS A 25 -1.585 6.980 3.385 1.00 0.00 C ATOM 390 C CYS A 25 -1.520 7.760 4.709 1.00 0.00 C ATOM 391 O CYS A 25 -0.452 8.142 5.154 1.00 0.00 O ATOM 392 CB CYS A 25 -0.216 6.984 2.696 1.00 0.00 C ATOM 393 SG CYS A 25 0.829 5.690 3.408 1.00 0.00 S ATOM 0 H CYS A 25 -2.084 8.410 1.873 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.917 5.969 3.623 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.337 6.819 1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.260 7.957 2.817 1.00 0.00 H new ATOM 0 HG CYS A 25 1.988 5.696 2.820 1.00 0.00 H new ATOM 399 N SER A 26 -2.649 8.001 5.344 1.00 0.00 N ATOM 400 CA SER A 26 -2.632 8.754 6.634 1.00 0.00 C ATOM 401 C SER A 26 -3.126 7.861 7.783 1.00 0.00 C ATOM 402 O SER A 26 -3.815 8.325 8.674 1.00 0.00 O ATOM 403 CB SER A 26 -3.586 9.928 6.419 1.00 0.00 C ATOM 404 OG SER A 26 -3.082 11.073 7.095 1.00 0.00 O ATOM 0 H SER A 26 -3.572 7.709 5.023 1.00 0.00 H new ATOM 0 HA SER A 26 -1.629 9.086 6.903 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.690 10.137 5.354 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.579 9.678 6.793 1.00 0.00 H new ATOM 0 HG SER A 26 -3.691 11.828 6.958 1.00 0.00 H new ATOM 410 N GLY A 27 -2.787 6.586 7.778 1.00 0.00 N ATOM 411 CA GLY A 27 -3.248 5.688 8.875 1.00 0.00 C ATOM 412 C GLY A 27 -2.198 4.599 9.132 1.00 0.00 C ATOM 413 O GLY A 27 -1.817 3.882 8.226 1.00 0.00 O ATOM 0 H GLY A 27 -2.214 6.139 7.062 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.416 6.266 9.784 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.201 5.231 8.607 1.00 0.00 H new ATOM 417 N ARG A 28 -1.737 4.453 10.359 1.00 0.00 N ATOM 418 CA ARG A 28 -0.717 3.378 10.650 1.00 0.00 C ATOM 419 C ARG A 28 -1.235 2.000 10.177 1.00 0.00 C ATOM 420 O ARG A 28 -0.454 1.132 9.835 1.00 0.00 O ATOM 421 CB ARG A 28 -0.509 3.374 12.173 1.00 0.00 C ATOM 422 CG ARG A 28 0.537 2.323 12.554 1.00 0.00 C ATOM 423 CD ARG A 28 1.072 2.619 13.957 1.00 0.00 C ATOM 424 NE ARG A 28 0.182 1.854 14.876 1.00 0.00 N ATOM 425 CZ ARG A 28 0.541 0.672 15.298 1.00 0.00 C ATOM 426 NH1 ARG A 28 1.134 0.546 16.453 1.00 0.00 N ATOM 427 NH2 ARG A 28 0.307 -0.381 14.565 1.00 0.00 N ATOM 0 H ARG A 28 -2.016 5.020 11.160 1.00 0.00 H new ATOM 0 HA ARG A 28 0.218 3.572 10.124 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.185 4.360 12.507 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.452 3.161 12.677 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.095 1.327 12.525 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.354 2.330 11.833 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.110 2.303 14.059 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.041 3.687 14.175 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.707 2.254 15.175 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.317 1.370 17.025 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.415 -0.377 16.784 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.157 -0.281 13.662 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.588 -1.305 14.895 1.00 0.00 H new ATOM 441 N LYS A 29 -2.541 1.789 10.151 1.00 0.00 N ATOM 442 CA LYS A 29 -3.072 0.454 9.691 1.00 0.00 C ATOM 443 C LYS A 29 -2.659 0.179 8.232 1.00 0.00 C ATOM 444 O LYS A 29 -2.475 -0.962 7.854 1.00 0.00 O ATOM 445 CB LYS A 29 -4.603 0.522 9.800 1.00 0.00 C ATOM 446 CG LYS A 29 -5.024 0.236 11.243 1.00 0.00 C ATOM 447 CD LYS A 29 -6.323 0.984 11.555 1.00 0.00 C ATOM 448 CE LYS A 29 -6.409 1.249 13.060 1.00 0.00 C ATOM 449 NZ LYS A 29 -5.618 2.491 13.278 1.00 0.00 N ATOM 0 H LYS A 29 -3.249 2.471 10.423 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.668 -0.352 10.304 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.957 1.507 9.495 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.059 -0.203 9.126 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.166 -0.835 11.386 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.238 0.548 11.931 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.354 1.925 11.007 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.181 0.397 11.229 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.443 1.378 13.380 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.001 0.416 13.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.105 2.422 14.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.937 2.610 12.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.258 3.310 13.306 1.00 0.00 H new ATOM 463 N HIS A 30 -2.524 1.203 7.399 1.00 0.00 N ATOM 464 CA HIS A 30 -2.130 0.959 5.957 1.00 0.00 C ATOM 465 C HIS A 30 -0.903 0.032 5.871 1.00 0.00 C ATOM 466 O HIS A 30 -0.834 -0.824 5.008 1.00 0.00 O ATOM 467 CB HIS A 30 -1.789 2.330 5.352 1.00 0.00 C ATOM 468 CG HIS A 30 -1.881 2.248 3.854 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.758 2.162 3.045 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.957 2.229 3.002 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.181 2.092 1.769 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.515 2.128 1.687 1.00 0.00 N ATOM 0 H HIS A 30 -2.667 2.181 7.651 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.944 0.475 5.418 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.476 3.088 5.729 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.785 2.633 5.650 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.212 2.153 3.360 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.992 2.284 3.307 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.523 2.016 0.916 1.00 0.00 H new ATOM 480 N LYS A 31 0.060 0.182 6.761 1.00 0.00 N ATOM 481 CA LYS A 31 1.263 -0.724 6.705 1.00 0.00 C ATOM 482 C LYS A 31 0.815 -2.167 6.966 1.00 0.00 C ATOM 483 O LYS A 31 1.055 -3.045 6.158 1.00 0.00 O ATOM 484 CB LYS A 31 2.231 -0.255 7.804 1.00 0.00 C ATOM 485 CG LYS A 31 3.669 -0.569 7.385 1.00 0.00 C ATOM 486 CD LYS A 31 4.568 -0.594 8.624 1.00 0.00 C ATOM 487 CE LYS A 31 5.911 -1.234 8.267 1.00 0.00 C ATOM 488 NZ LYS A 31 6.729 -0.123 7.705 1.00 0.00 N ATOM 0 H LYS A 31 0.067 0.877 7.508 1.00 0.00 H new ATOM 0 HA LYS A 31 1.750 -0.687 5.731 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.116 0.816 7.973 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.998 -0.753 8.745 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.708 -1.531 6.875 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.025 0.181 6.679 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.723 0.419 8.994 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.087 -1.156 9.424 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.387 -1.669 9.146 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.785 -2.038 7.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.667 -0.484 7.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.255 0.267 6.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.838 0.624 8.420 1.00 0.00 H new ATOM 502 N GLU A 32 0.144 -2.421 8.074 1.00 0.00 N ATOM 503 CA GLU A 32 -0.336 -3.825 8.344 1.00 0.00 C ATOM 504 C GLU A 32 -1.289 -4.258 7.216 1.00 0.00 C ATOM 505 O GLU A 32 -1.253 -5.390 6.772 1.00 0.00 O ATOM 506 CB GLU A 32 -1.084 -3.791 9.686 1.00 0.00 C ATOM 507 CG GLU A 32 -1.479 -5.213 10.088 1.00 0.00 C ATOM 508 CD GLU A 32 -2.796 -5.177 10.865 1.00 0.00 C ATOM 509 OE1 GLU A 32 -3.615 -6.055 10.645 1.00 0.00 O ATOM 510 OE2 GLU A 32 -2.964 -4.273 11.667 1.00 0.00 O ATOM 0 H GLU A 32 -0.088 -1.733 8.790 1.00 0.00 H new ATOM 0 HA GLU A 32 0.493 -4.532 8.385 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.452 -3.347 10.455 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.973 -3.165 9.603 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.585 -5.837 9.200 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.696 -5.660 10.700 1.00 0.00 H new ATOM 517 N ASN A 33 -2.133 -3.360 6.736 1.00 0.00 N ATOM 518 CA ASN A 33 -3.074 -3.735 5.619 1.00 0.00 C ATOM 519 C ASN A 33 -2.280 -4.248 4.404 1.00 0.00 C ATOM 520 O ASN A 33 -2.713 -5.161 3.724 1.00 0.00 O ATOM 521 CB ASN A 33 -3.842 -2.457 5.243 1.00 0.00 C ATOM 522 CG ASN A 33 -4.995 -2.241 6.232 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.561 -3.192 6.732 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.374 -1.024 6.540 1.00 0.00 N ATOM 0 H ASN A 33 -2.210 -2.398 7.065 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.754 -4.528 5.930 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.170 -1.599 5.259 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.230 -2.539 4.228 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.141 -0.880 7.197 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.902 -0.222 6.123 1.00 0.00 H new ATOM 531 N VAL A 34 -1.121 -3.676 4.121 1.00 0.00 N ATOM 532 CA VAL A 34 -0.320 -4.161 2.936 1.00 0.00 C ATOM 533 C VAL A 34 -0.007 -5.661 3.093 1.00 0.00 C ATOM 534 O VAL A 34 -0.048 -6.404 2.130 1.00 0.00 O ATOM 535 CB VAL A 34 0.976 -3.326 2.910 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.907 -3.814 1.786 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.613 -1.856 2.672 1.00 0.00 C ATOM 0 H VAL A 34 -0.702 -2.910 4.648 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.871 -4.042 2.003 1.00 0.00 H new ATOM 0 HB VAL A 34 1.494 -3.436 3.863 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.817 -3.214 1.781 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.163 -4.860 1.954 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.401 -3.714 0.826 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.522 -1.255 2.652 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.093 -1.759 1.719 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.035 -1.506 3.476 1.00 0.00 H new ATOM 547 N LYS A 35 0.292 -6.121 4.296 1.00 0.00 N ATOM 548 CA LYS A 35 0.585 -7.590 4.477 1.00 0.00 C ATOM 549 C LYS A 35 -0.626 -8.413 4.018 1.00 0.00 C ATOM 550 O LYS A 35 -0.476 -9.416 3.346 1.00 0.00 O ATOM 551 CB LYS A 35 0.845 -7.818 5.976 1.00 0.00 C ATOM 552 CG LYS A 35 2.341 -7.670 6.262 1.00 0.00 C ATOM 553 CD LYS A 35 2.538 -7.049 7.645 1.00 0.00 C ATOM 554 CE LYS A 35 3.979 -6.545 7.780 1.00 0.00 C ATOM 555 NZ LYS A 35 3.864 -5.244 8.496 1.00 0.00 N ATOM 0 H LYS A 35 0.345 -5.556 5.143 1.00 0.00 H new ATOM 0 HA LYS A 35 1.449 -7.897 3.888 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.278 -7.100 6.568 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.504 -8.811 6.268 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.829 -8.644 6.216 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.807 -7.044 5.501 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.839 -6.225 7.788 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.325 -7.786 8.420 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.594 -7.251 8.339 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.447 -6.419 6.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.811 -4.835 8.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.279 -4.591 7.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.422 -5.397 9.425 1.00 0.00 H new ATOM 569 N ASP A 36 -1.827 -7.986 4.354 1.00 0.00 N ATOM 570 CA ASP A 36 -3.041 -8.752 3.899 1.00 0.00 C ATOM 571 C ASP A 36 -3.078 -8.817 2.359 1.00 0.00 C ATOM 572 O ASP A 36 -3.569 -9.777 1.797 1.00 0.00 O ATOM 573 CB ASP A 36 -4.269 -7.992 4.424 1.00 0.00 C ATOM 574 CG ASP A 36 -5.536 -8.784 4.099 1.00 0.00 C ATOM 575 OD1 ASP A 36 -5.994 -9.512 4.964 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.029 -8.649 2.991 1.00 0.00 O ATOM 0 H ASP A 36 -2.018 -7.155 4.914 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.023 -9.774 4.277 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.186 -7.844 5.501 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.319 -7.002 3.970 1.00 0.00 H new ATOM 581 N TYR A 37 -2.565 -7.809 1.667 1.00 0.00 N ATOM 582 CA TYR A 37 -2.594 -7.857 0.162 1.00 0.00 C ATOM 583 C TYR A 37 -1.672 -8.973 -0.355 1.00 0.00 C ATOM 584 O TYR A 37 -2.089 -9.798 -1.147 1.00 0.00 O ATOM 585 CB TYR A 37 -2.101 -6.488 -0.338 1.00 0.00 C ATOM 586 CG TYR A 37 -2.203 -6.435 -1.844 1.00 0.00 C ATOM 587 CD1 TYR A 37 -1.049 -6.268 -2.618 1.00 0.00 C ATOM 588 CD2 TYR A 37 -3.452 -6.555 -2.465 1.00 0.00 C ATOM 589 CE1 TYR A 37 -1.143 -6.222 -4.014 1.00 0.00 C ATOM 590 CE2 TYR A 37 -3.546 -6.509 -3.862 1.00 0.00 C ATOM 591 CZ TYR A 37 -2.391 -6.342 -4.636 1.00 0.00 C ATOM 592 OH TYR A 37 -2.483 -6.297 -6.012 1.00 0.00 O ATOM 0 H TYR A 37 -2.138 -6.976 2.072 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.601 -8.067 -0.200 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.697 -5.691 0.106 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.069 -6.325 -0.027 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -0.086 -6.175 -2.138 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.342 -6.683 -1.867 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.252 -6.094 -4.611 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -4.509 -6.602 -4.342 1.00 0.00 H new ATOM 0 HH TYR A 37 -3.420 -6.396 -6.281 1.00 0.00 H new ATOM 602 N TYR A 38 -0.425 -9.015 0.079 1.00 0.00 N ATOM 603 CA TYR A 38 0.493 -10.098 -0.413 1.00 0.00 C ATOM 604 C TYR A 38 0.610 -11.252 0.604 1.00 0.00 C ATOM 605 O TYR A 38 1.620 -11.928 0.653 1.00 0.00 O ATOM 606 CB TYR A 38 1.861 -9.434 -0.689 1.00 0.00 C ATOM 607 CG TYR A 38 2.510 -8.917 0.582 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.355 -7.574 0.952 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.288 -9.772 1.378 1.00 0.00 C ATOM 610 CE1 TYR A 38 2.967 -7.090 2.112 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.897 -9.286 2.540 1.00 0.00 C ATOM 612 CZ TYR A 38 3.736 -7.945 2.908 1.00 0.00 C ATOM 613 OH TYR A 38 4.338 -7.467 4.054 1.00 0.00 O ATOM 0 H TYR A 38 -0.012 -8.357 0.741 1.00 0.00 H new ATOM 0 HA TYR A 38 0.099 -10.551 -1.323 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.524 -10.155 -1.167 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.729 -8.610 -1.390 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.761 -6.912 0.340 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.417 -10.806 1.093 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.846 -6.054 2.394 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.492 -9.946 3.154 1.00 0.00 H new ATOM 0 HH TYR A 38 5.274 -7.756 4.077 1.00 0.00 H new ATOM 623 N GLN A 39 -0.416 -11.516 1.393 1.00 0.00 N ATOM 624 CA GLN A 39 -0.326 -12.661 2.371 1.00 0.00 C ATOM 625 C GLN A 39 -0.552 -13.991 1.635 1.00 0.00 C ATOM 626 O GLN A 39 0.115 -14.972 1.905 1.00 0.00 O ATOM 627 CB GLN A 39 -1.428 -12.436 3.418 1.00 0.00 C ATOM 628 CG GLN A 39 -1.218 -13.396 4.593 1.00 0.00 C ATOM 629 CD GLN A 39 -2.177 -13.027 5.732 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.359 -12.853 5.509 1.00 0.00 O ATOM 631 NE2 GLN A 39 -1.722 -12.900 6.955 1.00 0.00 N ATOM 0 H GLN A 39 -1.295 -10.999 1.403 1.00 0.00 H new ATOM 0 HA GLN A 39 0.655 -12.703 2.844 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.406 -11.404 3.769 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.408 -12.600 2.971 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.394 -14.423 4.273 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.186 -13.343 4.940 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.731 -13.045 7.148 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.359 -12.656 7.713 1.00 0.00 H new ATOM 640 N LYS A 40 -1.477 -14.029 0.699 1.00 0.00 N ATOM 641 CA LYS A 40 -1.732 -15.293 -0.060 1.00 0.00 C ATOM 642 C LYS A 40 -1.379 -15.102 -1.544 1.00 0.00 C ATOM 643 O LYS A 40 -2.049 -15.625 -2.417 1.00 0.00 O ATOM 644 CB LYS A 40 -3.224 -15.539 0.087 1.00 0.00 C ATOM 645 CG LYS A 40 -3.479 -16.504 1.248 1.00 0.00 C ATOM 646 CD LYS A 40 -4.937 -16.390 1.697 1.00 0.00 C ATOM 647 CE LYS A 40 -5.775 -17.455 0.985 1.00 0.00 C ATOM 648 NZ LYS A 40 -5.743 -18.637 1.891 1.00 0.00 N ATOM 0 H LYS A 40 -2.063 -13.239 0.431 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.133 -16.124 0.312 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.741 -14.596 0.265 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.626 -15.953 -0.837 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.262 -17.526 0.939 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.813 -16.274 2.079 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.007 -16.519 2.777 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.322 -15.396 1.469 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.796 -17.110 0.821 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.359 -17.696 0.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.297 -19.411 1.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.759 -18.947 2.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.151 -18.379 2.812 1.00 0.00 H new ATOM 662 N TRP A 41 -0.339 -14.356 -1.840 1.00 0.00 N ATOM 663 CA TRP A 41 0.046 -14.133 -3.275 1.00 0.00 C ATOM 664 C TRP A 41 1.076 -15.188 -3.719 1.00 0.00 C ATOM 665 O TRP A 41 1.024 -15.669 -4.836 1.00 0.00 O ATOM 666 CB TRP A 41 0.650 -12.715 -3.329 1.00 0.00 C ATOM 667 CG TRP A 41 1.119 -12.381 -4.716 1.00 0.00 C ATOM 668 CD1 TRP A 41 0.540 -12.797 -5.869 1.00 0.00 C ATOM 669 CD2 TRP A 41 2.256 -11.557 -5.108 1.00 0.00 C ATOM 670 NE1 TRP A 41 1.253 -12.284 -6.938 1.00 0.00 N ATOM 671 CE2 TRP A 41 2.319 -11.513 -6.520 1.00 0.00 C ATOM 672 CE3 TRP A 41 3.231 -10.852 -4.378 1.00 0.00 C ATOM 673 CZ2 TRP A 41 3.313 -10.795 -7.186 1.00 0.00 C ATOM 674 CZ3 TRP A 41 4.232 -10.128 -5.044 1.00 0.00 C ATOM 675 CH2 TRP A 41 4.274 -10.100 -6.445 1.00 0.00 C ATOM 0 H TRP A 41 0.258 -13.893 -1.155 1.00 0.00 H new ATOM 0 HA TRP A 41 -0.808 -14.224 -3.946 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -0.095 -11.987 -3.008 1.00 0.00 H new ATOM 0 HB3 TRP A 41 1.485 -12.645 -2.632 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.335 -13.426 -5.941 1.00 0.00 H new ATOM 0 HE1 TRP A 41 1.019 -12.455 -7.916 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.209 -10.868 -3.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.340 -10.776 -8.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 4.974 -9.589 -4.474 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.048 -9.542 -6.952 1.00 0.00 H new ATOM 686 N MET A 42 2.007 -15.555 -2.861 1.00 0.00 N ATOM 687 CA MET A 42 3.023 -16.580 -3.258 1.00 0.00 C ATOM 688 C MET A 42 3.432 -17.428 -2.040 1.00 0.00 C ATOM 689 O MET A 42 3.172 -18.616 -1.995 1.00 0.00 O ATOM 690 CB MET A 42 4.219 -15.776 -3.788 1.00 0.00 C ATOM 691 CG MET A 42 4.598 -16.272 -5.186 1.00 0.00 C ATOM 692 SD MET A 42 5.575 -15.003 -6.031 1.00 0.00 S ATOM 693 CE MET A 42 4.280 -13.741 -6.115 1.00 0.00 C ATOM 0 H MET A 42 2.103 -15.191 -1.913 1.00 0.00 H new ATOM 0 HA MET A 42 2.638 -17.272 -4.007 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.969 -14.716 -3.824 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.068 -15.881 -3.112 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.169 -17.197 -5.113 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.699 -16.497 -5.760 1.00 0.00 H new ATOM 0 HE1 MET A 42 4.206 -13.363 -7.135 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.326 -14.178 -5.820 1.00 0.00 H new ATOM 0 HE3 MET A 42 4.527 -12.921 -5.441 1.00 0.00 H new ATOM 703 N GLU A 43 4.072 -16.831 -1.054 1.00 0.00 N ATOM 704 CA GLU A 43 4.492 -17.615 0.149 1.00 0.00 C ATOM 705 C GLU A 43 4.410 -16.736 1.410 1.00 0.00 C ATOM 706 O GLU A 43 3.771 -15.700 1.401 1.00 0.00 O ATOM 707 CB GLU A 43 5.939 -18.022 -0.137 1.00 0.00 C ATOM 708 CG GLU A 43 6.175 -19.453 0.349 1.00 0.00 C ATOM 709 CD GLU A 43 5.949 -20.430 -0.806 1.00 0.00 C ATOM 710 OE1 GLU A 43 6.816 -20.518 -1.660 1.00 0.00 O ATOM 711 OE2 GLU A 43 4.911 -21.072 -0.818 1.00 0.00 O ATOM 0 H GLU A 43 4.318 -15.841 -1.035 1.00 0.00 H new ATOM 0 HA GLU A 43 3.854 -18.480 0.328 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.143 -17.952 -1.205 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.625 -17.339 0.364 1.00 0.00 H new ATOM 0 HG2 GLU A 43 7.190 -19.555 0.732 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.499 -19.685 1.172 1.00 0.00 H new ATOM 718 N GLU A 44 5.050 -17.133 2.494 1.00 0.00 N ATOM 719 CA GLU A 44 4.996 -16.300 3.738 1.00 0.00 C ATOM 720 C GLU A 44 6.316 -15.535 3.918 1.00 0.00 C ATOM 721 O GLU A 44 7.198 -15.616 3.085 1.00 0.00 O ATOM 722 CB GLU A 44 4.783 -17.288 4.891 1.00 0.00 C ATOM 723 CG GLU A 44 3.389 -17.910 4.780 1.00 0.00 C ATOM 724 CD GLU A 44 2.399 -17.096 5.616 1.00 0.00 C ATOM 725 OE1 GLU A 44 2.070 -17.538 6.704 1.00 0.00 O ATOM 726 OE2 GLU A 44 1.987 -16.045 5.153 1.00 0.00 O ATOM 0 H GLU A 44 5.600 -17.989 2.566 1.00 0.00 H new ATOM 0 HA GLU A 44 4.198 -15.559 3.697 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.544 -18.068 4.861 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.889 -16.776 5.847 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.070 -17.931 3.738 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.411 -18.943 5.127 1.00 0.00 H new ATOM 733 N GLN A 45 6.464 -14.785 4.996 1.00 0.00 N ATOM 734 CA GLN A 45 7.730 -14.011 5.221 1.00 0.00 C ATOM 735 C GLN A 45 8.055 -13.135 3.996 1.00 0.00 C ATOM 736 O GLN A 45 8.947 -13.444 3.228 1.00 0.00 O ATOM 737 CB GLN A 45 8.823 -15.063 5.438 1.00 0.00 C ATOM 738 CG GLN A 45 8.502 -15.881 6.691 1.00 0.00 C ATOM 739 CD GLN A 45 9.142 -17.270 6.574 1.00 0.00 C ATOM 740 OE1 GLN A 45 9.158 -17.851 5.506 1.00 0.00 O ATOM 741 NE2 GLN A 45 9.675 -17.836 7.629 1.00 0.00 N ATOM 0 H GLN A 45 5.760 -14.679 5.727 1.00 0.00 H new ATOM 0 HA GLN A 45 7.644 -13.338 6.074 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.889 -15.719 4.570 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.793 -14.578 5.546 1.00 0.00 H new ATOM 0 HG2 GLN A 45 8.877 -15.370 7.578 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.423 -15.975 6.810 1.00 0.00 H new ATOM 0 HE21 GLN A 45 9.664 -17.353 8.527 1.00 0.00 H new ATOM 0 HE22 GLN A 45 10.101 -18.760 7.552 1.00 0.00 H new ATOM 750 N ALA A 46 7.337 -12.047 3.807 1.00 0.00 N ATOM 751 CA ALA A 46 7.609 -11.162 2.635 1.00 0.00 C ATOM 752 C ALA A 46 7.584 -9.689 3.067 1.00 0.00 C ATOM 753 O ALA A 46 6.684 -8.949 2.709 1.00 0.00 O ATOM 754 CB ALA A 46 6.482 -11.458 1.645 1.00 0.00 C ATOM 0 H ALA A 46 6.578 -11.739 4.415 1.00 0.00 H new ATOM 0 HA ALA A 46 8.590 -11.344 2.196 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.611 -10.845 0.753 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.509 -12.512 1.368 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.522 -11.229 2.107 1.00 0.00 H new ATOM 760 N GLN A 47 8.566 -9.252 3.826 1.00 0.00 N ATOM 761 CA GLN A 47 8.591 -7.824 4.265 1.00 0.00 C ATOM 762 C GLN A 47 9.811 -7.096 3.673 1.00 0.00 C ATOM 763 O GLN A 47 10.361 -6.205 4.293 1.00 0.00 O ATOM 764 CB GLN A 47 8.679 -7.874 5.791 1.00 0.00 C ATOM 765 CG GLN A 47 7.755 -6.810 6.390 1.00 0.00 C ATOM 766 CD GLN A 47 7.311 -7.247 7.792 1.00 0.00 C ATOM 767 OE1 GLN A 47 6.634 -8.245 7.938 1.00 0.00 O ATOM 768 NE2 GLN A 47 7.662 -6.541 8.839 1.00 0.00 N ATOM 0 H GLN A 47 9.345 -9.822 4.156 1.00 0.00 H new ATOM 0 HA GLN A 47 7.710 -7.279 3.927 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.394 -8.863 6.150 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.706 -7.702 6.113 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.273 -5.852 6.443 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.885 -6.667 5.750 1.00 0.00 H new ATOM 0 HE21 GLN A 47 8.230 -5.702 8.721 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.367 -6.830 9.771 1.00 0.00 H new ATOM 777 N SER A 48 10.232 -7.450 2.473 1.00 0.00 N ATOM 778 CA SER A 48 11.402 -6.752 1.852 1.00 0.00 C ATOM 779 C SER A 48 10.894 -5.799 0.760 1.00 0.00 C ATOM 780 O SER A 48 11.198 -4.621 0.770 1.00 0.00 O ATOM 781 CB SER A 48 12.274 -7.855 1.245 1.00 0.00 C ATOM 782 OG SER A 48 12.175 -9.025 2.047 1.00 0.00 O ATOM 0 H SER A 48 9.816 -8.188 1.905 1.00 0.00 H new ATOM 0 HA SER A 48 11.968 -6.162 2.574 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.952 -8.070 0.226 1.00 0.00 H new ATOM 0 HB3 SER A 48 13.311 -7.525 1.189 1.00 0.00 H new ATOM 0 HG SER A 48 12.730 -9.734 1.661 1.00 0.00 H new ATOM 788 N LEU A 49 10.103 -6.296 -0.173 1.00 0.00 N ATOM 789 CA LEU A 49 9.561 -5.393 -1.251 1.00 0.00 C ATOM 790 C LEU A 49 8.656 -4.289 -0.653 1.00 0.00 C ATOM 791 O LEU A 49 8.441 -3.270 -1.282 1.00 0.00 O ATOM 792 CB LEU A 49 8.751 -6.283 -2.220 1.00 0.00 C ATOM 793 CG LEU A 49 7.581 -6.957 -1.476 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.274 -6.710 -2.237 1.00 0.00 C ATOM 795 CD2 LEU A 49 7.831 -8.469 -1.374 1.00 0.00 C ATOM 0 H LEU A 49 9.813 -7.272 -0.235 1.00 0.00 H new ATOM 0 HA LEU A 49 10.378 -4.890 -1.768 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.368 -5.681 -3.044 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.400 -7.043 -2.655 1.00 0.00 H new ATOM 0 HG LEU A 49 7.506 -6.533 -0.475 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.449 -7.188 -1.708 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.089 -5.638 -2.304 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.353 -7.128 -3.240 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.001 -8.940 -0.847 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.913 -8.893 -2.375 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.757 -8.649 -0.827 1.00 0.00 H new ATOM 807 N ILE A 50 8.127 -4.467 0.550 1.00 0.00 N ATOM 808 CA ILE A 50 7.250 -3.395 1.143 1.00 0.00 C ATOM 809 C ILE A 50 8.123 -2.295 1.769 1.00 0.00 C ATOM 810 O ILE A 50 7.992 -1.134 1.432 1.00 0.00 O ATOM 811 CB ILE A 50 6.402 -4.080 2.229 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.599 -5.237 1.612 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.447 -3.062 2.862 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.642 -4.714 0.532 1.00 0.00 C ATOM 0 H ILE A 50 8.264 -5.293 1.133 1.00 0.00 H new ATOM 0 HA ILE A 50 6.619 -2.930 0.385 1.00 0.00 H new ATOM 0 HB ILE A 50 7.062 -4.477 3.000 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.280 -5.969 1.178 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.033 -5.750 2.390 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.849 -3.553 3.630 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.023 -2.253 3.312 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.788 -2.655 2.095 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.083 -5.547 0.107 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.948 -4.000 0.976 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.215 -4.223 -0.255 1.00 0.00 H new ATOM 826 N ASP A 51 9.011 -2.646 2.680 1.00 0.00 N ATOM 827 CA ASP A 51 9.886 -1.593 3.322 1.00 0.00 C ATOM 828 C ASP A 51 10.633 -0.782 2.247 1.00 0.00 C ATOM 829 O ASP A 51 10.787 0.419 2.374 1.00 0.00 O ATOM 830 CB ASP A 51 10.896 -2.337 4.211 1.00 0.00 C ATOM 831 CG ASP A 51 11.328 -1.429 5.364 1.00 0.00 C ATOM 832 OD1 ASP A 51 11.809 -0.342 5.087 1.00 0.00 O ATOM 833 OD2 ASP A 51 11.172 -1.836 6.503 1.00 0.00 O ATOM 0 H ASP A 51 9.168 -3.600 3.004 1.00 0.00 H new ATOM 0 HA ASP A 51 9.284 -0.895 3.904 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.448 -3.251 4.602 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.764 -2.634 3.623 1.00 0.00 H new ATOM 838 N LYS A 52 11.095 -1.423 1.192 1.00 0.00 N ATOM 839 CA LYS A 52 11.831 -0.658 0.120 1.00 0.00 C ATOM 840 C LYS A 52 10.906 0.395 -0.516 1.00 0.00 C ATOM 841 O LYS A 52 11.345 1.479 -0.853 1.00 0.00 O ATOM 842 CB LYS A 52 12.269 -1.683 -0.939 1.00 0.00 C ATOM 843 CG LYS A 52 13.568 -1.215 -1.596 1.00 0.00 C ATOM 844 CD LYS A 52 14.760 -1.651 -0.742 1.00 0.00 C ATOM 845 CE LYS A 52 15.864 -0.594 -0.823 1.00 0.00 C ATOM 846 NZ LYS A 52 16.426 -0.520 0.554 1.00 0.00 N ATOM 0 H LYS A 52 10.998 -2.425 1.027 1.00 0.00 H new ATOM 0 HA LYS A 52 12.691 -0.135 0.539 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.414 -2.660 -0.477 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.490 -1.799 -1.692 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.653 -1.635 -2.598 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.563 -0.130 -1.704 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.448 -1.787 0.294 1.00 0.00 H new ATOM 0 HD3 LYS A 52 15.137 -2.613 -1.090 1.00 0.00 H new ATOM 0 HE2 LYS A 52 16.628 -0.876 -1.547 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.465 0.370 -1.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.190 0.185 0.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.677 -0.243 1.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.804 -1.450 0.825 1.00 0.00 H new ATOM 860 N THR A 53 9.631 0.094 -0.686 1.00 0.00 N ATOM 861 CA THR A 53 8.704 1.104 -1.303 1.00 0.00 C ATOM 862 C THR A 53 8.049 1.966 -0.212 1.00 0.00 C ATOM 863 O THR A 53 7.938 3.169 -0.356 1.00 0.00 O ATOM 864 CB THR A 53 7.639 0.301 -2.063 1.00 0.00 C ATOM 865 OG1 THR A 53 8.276 -0.569 -2.990 1.00 0.00 O ATOM 866 CG2 THR A 53 6.712 1.259 -2.813 1.00 0.00 C ATOM 0 H THR A 53 9.200 -0.794 -0.428 1.00 0.00 H new ATOM 0 HA THR A 53 9.240 1.780 -1.969 1.00 0.00 H new ATOM 0 HB THR A 53 7.054 -0.286 -1.356 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.377 -1.457 -2.588 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.957 0.687 -3.352 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.224 1.925 -2.101 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.294 1.849 -3.521 1.00 0.00 H new ATOM 874 N THR A 54 7.614 1.367 0.881 1.00 0.00 N ATOM 875 CA THR A 54 6.966 2.186 1.971 1.00 0.00 C ATOM 876 C THR A 54 7.955 3.240 2.495 1.00 0.00 C ATOM 877 O THR A 54 7.578 4.366 2.756 1.00 0.00 O ATOM 878 CB THR A 54 6.585 1.211 3.098 1.00 0.00 C ATOM 879 OG1 THR A 54 7.736 0.475 3.493 1.00 0.00 O ATOM 880 CG2 THR A 54 5.507 0.246 2.600 1.00 0.00 C ATOM 0 H THR A 54 7.677 0.366 1.065 1.00 0.00 H new ATOM 0 HA THR A 54 6.086 2.709 1.596 1.00 0.00 H new ATOM 0 HB THR A 54 6.200 1.772 3.950 1.00 0.00 H new ATOM 0 HG1 THR A 54 8.032 -0.092 2.751 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.239 -0.444 3.400 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.625 0.811 2.297 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.888 -0.317 1.748 1.00 0.00 H new ATOM 888 N ALA A 55 9.219 2.890 2.649 1.00 0.00 N ATOM 889 CA ALA A 55 10.215 3.904 3.157 1.00 0.00 C ATOM 890 C ALA A 55 10.275 5.114 2.207 1.00 0.00 C ATOM 891 O ALA A 55 10.411 6.240 2.648 1.00 0.00 O ATOM 892 CB ALA A 55 11.581 3.200 3.202 1.00 0.00 C ATOM 0 H ALA A 55 9.599 1.965 2.449 1.00 0.00 H new ATOM 0 HA ALA A 55 9.930 4.271 4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.337 3.896 3.565 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.526 2.342 3.872 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.849 2.862 2.201 1.00 0.00 H new ATOM 898 N ALA A 56 10.174 4.897 0.909 1.00 0.00 N ATOM 899 CA ALA A 56 10.226 6.061 -0.048 1.00 0.00 C ATOM 900 C ALA A 56 8.923 6.881 0.018 1.00 0.00 C ATOM 901 O ALA A 56 8.944 8.084 -0.164 1.00 0.00 O ATOM 902 CB ALA A 56 10.406 5.469 -1.455 1.00 0.00 C ATOM 0 H ALA A 56 10.060 3.980 0.476 1.00 0.00 H new ATOM 0 HA ALA A 56 11.046 6.732 0.208 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.449 6.276 -2.186 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.332 4.895 -1.493 1.00 0.00 H new ATOM 0 HB3 ALA A 56 9.564 4.816 -1.685 1.00 0.00 H new ATOM 908 N PHE A 57 7.789 6.252 0.275 1.00 0.00 N ATOM 909 CA PHE A 57 6.505 7.033 0.344 1.00 0.00 C ATOM 910 C PHE A 57 6.265 7.546 1.775 1.00 0.00 C ATOM 911 O PHE A 57 5.808 8.657 1.964 1.00 0.00 O ATOM 912 CB PHE A 57 5.389 6.063 -0.069 1.00 0.00 C ATOM 913 CG PHE A 57 5.291 6.017 -1.574 1.00 0.00 C ATOM 914 CD1 PHE A 57 4.914 7.162 -2.286 1.00 0.00 C ATOM 915 CD2 PHE A 57 5.576 4.830 -2.259 1.00 0.00 C ATOM 916 CE1 PHE A 57 4.823 7.120 -3.682 1.00 0.00 C ATOM 917 CE2 PHE A 57 5.484 4.787 -3.655 1.00 0.00 C ATOM 918 CZ PHE A 57 5.108 5.932 -4.366 1.00 0.00 C ATOM 0 H PHE A 57 7.700 5.249 0.437 1.00 0.00 H new ATOM 0 HA PHE A 57 6.536 7.904 -0.311 1.00 0.00 H new ATOM 0 HB2 PHE A 57 5.595 5.067 0.323 1.00 0.00 H new ATOM 0 HB3 PHE A 57 4.439 6.383 0.358 1.00 0.00 H new ATOM 0 HD1 PHE A 57 4.693 8.078 -1.758 1.00 0.00 H new ATOM 0 HD2 PHE A 57 5.867 3.947 -1.710 1.00 0.00 H new ATOM 0 HE1 PHE A 57 4.533 8.003 -4.231 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.703 3.871 -4.183 1.00 0.00 H new ATOM 0 HZ PHE A 57 5.038 5.899 -5.443 1.00 0.00 H new ATOM 928 N GLN A 58 6.568 6.752 2.784 1.00 0.00 N ATOM 929 CA GLN A 58 6.345 7.229 4.197 1.00 0.00 C ATOM 930 C GLN A 58 7.288 8.401 4.510 1.00 0.00 C ATOM 931 O GLN A 58 6.869 9.404 5.055 1.00 0.00 O ATOM 932 CB GLN A 58 6.654 6.040 5.122 1.00 0.00 C ATOM 933 CG GLN A 58 5.413 5.152 5.243 1.00 0.00 C ATOM 934 CD GLN A 58 5.471 4.369 6.560 1.00 0.00 C ATOM 935 OE1 GLN A 58 6.395 3.613 6.786 1.00 0.00 O ATOM 936 NE2 GLN A 58 4.516 4.513 7.449 1.00 0.00 N ATOM 0 H GLN A 58 6.953 5.812 2.695 1.00 0.00 H new ATOM 0 HA GLN A 58 5.321 7.576 4.337 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.489 5.464 4.724 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.954 6.400 6.106 1.00 0.00 H new ATOM 0 HG2 GLN A 58 4.511 5.763 5.210 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.362 4.463 4.400 1.00 0.00 H new ATOM 0 HE21 GLN A 58 3.738 5.146 7.264 1.00 0.00 H new ATOM 0 HE22 GLN A 58 4.552 3.991 8.325 1.00 0.00 H new ATOM 945 N GLN A 59 8.557 8.286 4.170 1.00 0.00 N ATOM 946 CA GLN A 59 9.511 9.399 4.452 1.00 0.00 C ATOM 947 C GLN A 59 10.524 9.533 3.304 1.00 0.00 C ATOM 948 O GLN A 59 11.656 9.100 3.422 1.00 0.00 O ATOM 949 CB GLN A 59 10.213 8.997 5.750 1.00 0.00 C ATOM 950 CG GLN A 59 9.488 9.627 6.940 1.00 0.00 C ATOM 951 CD GLN A 59 10.267 9.338 8.229 1.00 0.00 C ATOM 952 OE1 GLN A 59 10.370 8.200 8.643 1.00 0.00 O ATOM 953 NE2 GLN A 59 10.827 10.323 8.889 1.00 0.00 N ATOM 0 H GLN A 59 8.965 7.471 3.712 1.00 0.00 H new ATOM 0 HA GLN A 59 9.010 10.363 4.543 1.00 0.00 H new ATOM 0 HB2 GLN A 59 10.222 7.912 5.850 1.00 0.00 H new ATOM 0 HB3 GLN A 59 11.253 9.324 5.730 1.00 0.00 H new ATOM 0 HG2 GLN A 59 9.394 10.703 6.793 1.00 0.00 H new ATOM 0 HG3 GLN A 59 8.477 9.226 7.016 1.00 0.00 H new ATOM 0 HE21 GLN A 59 10.743 11.280 8.545 1.00 0.00 H new ATOM 0 HE22 GLN A 59 11.346 10.132 9.746 1.00 0.00 H new ATOM 962 N GLY A 60 10.131 10.127 2.195 1.00 0.00 N ATOM 963 CA GLY A 60 11.079 10.279 1.051 1.00 0.00 C ATOM 964 C GLY A 60 12.228 11.214 1.456 1.00 0.00 C ATOM 965 O GLY A 60 13.380 10.820 1.446 1.00 0.00 O ATOM 0 H GLY A 60 9.198 10.509 2.039 1.00 0.00 H new ATOM 0 HA2 GLY A 60 11.474 9.305 0.761 1.00 0.00 H new ATOM 0 HA3 GLY A 60 10.557 10.683 0.184 1.00 0.00 H new ATOM 969 N LYS A 61 11.931 12.448 1.812 1.00 0.00 N ATOM 970 CA LYS A 61 13.016 13.393 2.213 1.00 0.00 C ATOM 971 C LYS A 61 12.676 14.052 3.553 1.00 0.00 C ATOM 972 O LYS A 61 11.510 14.051 3.913 1.00 0.00 O ATOM 973 CB LYS A 61 13.063 14.438 1.097 1.00 0.00 C ATOM 974 CG LYS A 61 14.046 13.986 0.015 1.00 0.00 C ATOM 975 CD LYS A 61 15.474 14.310 0.455 1.00 0.00 C ATOM 976 CE LYS A 61 16.464 13.741 -0.564 1.00 0.00 C ATOM 977 NZ LYS A 61 17.660 13.353 0.235 1.00 0.00 N ATOM 978 OXT LYS A 61 13.589 14.547 4.195 1.00 0.00 O ATOM 0 H LYS A 61 10.987 12.834 1.840 1.00 0.00 H new ATOM 0 HA LYS A 61 13.975 12.891 2.342 1.00 0.00 H new ATOM 0 HB2 LYS A 61 12.070 14.572 0.668 1.00 0.00 H new ATOM 0 HB3 LYS A 61 13.369 15.403 1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 61 13.943 12.915 -0.161 1.00 0.00 H new ATOM 0 HG3 LYS A 61 13.822 14.487 -0.927 1.00 0.00 H new ATOM 0 HD2 LYS A 61 15.604 15.389 0.540 1.00 0.00 H new ATOM 0 HD3 LYS A 61 15.667 13.887 1.441 1.00 0.00 H new ATOM 0 HE2 LYS A 61 16.043 12.882 -1.086 1.00 0.00 H new ATOM 0 HE3 LYS A 61 16.719 14.481 -1.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 18.384 12.954 -0.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 18.044 14.192 0.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 17.388 12.642 0.944 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.722 2.057 0.094 1.00 0.00 ZN