USER MOD reduce.3.24.130724 H: found=0, std=0, add=571, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 569 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 67 CYS SG : rot 145:sc= -3.16! USER MOD Set 1.2: A 72 MET CE :methyl 180:sc= -2.13 (180deg=-2.13) USER MOD Set 2.1: A 42 MET CE :methyl -108:sc=-0.00318 (180deg=0) USER MOD Set 2.2: A 46 THR OG1 : rot -70:sc= -0.0186 USER MOD Set 3.1: A 36 GLN : amide:sc= -1.21 K(o=-4.6,f=-7.7!) USER MOD Set 3.2: A 39 ASN :FLIP amide:sc= -3.43! C(o=-6.8!,f=-4.6!) USER MOD Set 4.1: A 15 SER OG : rot 180:sc= 0 USER MOD Set 4.2: A 18 HIS :FLIP no HD1:sc= -6.65! C(o=-7.6!,f=-6.6!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -157:sc= -0.0393 (180deg=-0.614) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 107:sc= 0.638 USER MOD Single : A 11 ASN :FLIP amide:sc= -1.51! C(o=-4.7!,f=-1.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -141:sc= 0.257 USER MOD Single : A 19 TYR OH : rot -165:sc= -4.01 USER MOD Single : A 23 SER OG : rot 173:sc= -5.81! USER MOD Single : A 28 LYS NZ :NH3+ 163:sc= -0.0639 (180deg=-0.625) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 79:sc= 0.396 USER MOD Single : A 38 HIS : no HD1:sc= -0.0493 X(o=-0.049,f=-0.049) USER MOD Single : A 41 TYR OH : rot 87:sc= -1.43! USER MOD Single : A 47 ASN : amide:sc= -3.52! C(o=-3.5!,f=-5.2!) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN :FLIP amide:sc= -1.53! C(o=-12!,f=-1.5!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= -0.304 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 66 LYS NZ :NH3+ 152:sc= -0.279 (180deg=-1.14!) USER MOD Single : A 68 TYR OH : rot 161:sc= -1.54 USER MOD Single : A 73 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 155:sc= -1.26 (180deg=-1.79) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.385 -10.854 -16.700 1.00 0.00 N ATOM 2 CA MET A 1 -17.665 -11.885 -17.482 1.00 0.00 C ATOM 3 C MET A 1 -17.473 -13.141 -16.639 1.00 0.00 C ATOM 4 O MET A 1 -18.237 -13.402 -15.732 1.00 0.00 O ATOM 5 CB MET A 1 -16.284 -11.354 -17.898 1.00 0.00 C ATOM 6 CG MET A 1 -16.448 -9.963 -18.520 1.00 0.00 C ATOM 7 SD MET A 1 -15.007 -9.246 -19.350 1.00 0.00 S ATOM 8 CE MET A 1 -15.799 -7.711 -19.896 1.00 0.00 C ATOM 0 H1 MET A 1 -18.849 -10.187 -17.349 1.00 0.00 H new ATOM 0 H2 MET A 1 -19.103 -11.311 -16.101 1.00 0.00 H new ATOM 0 H3 MET A 1 -17.710 -10.339 -16.099 1.00 0.00 H new ATOM 0 HA MET A 1 -18.254 -12.123 -18.368 1.00 0.00 H new ATOM 0 HB2 MET A 1 -15.624 -11.303 -17.032 1.00 0.00 H new ATOM 0 HB3 MET A 1 -15.820 -12.033 -18.613 1.00 0.00 H new ATOM 0 HG2 MET A 1 -17.263 -10.011 -19.242 1.00 0.00 H new ATOM 0 HG3 MET A 1 -16.759 -9.277 -17.733 1.00 0.00 H new ATOM 0 HE1 MET A 1 -15.077 -7.103 -20.441 1.00 0.00 H new ATOM 0 HE2 MET A 1 -16.640 -7.947 -20.548 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.157 -7.158 -19.028 1.00 0.00 H new ATOM 20 N LYS A 2 -16.454 -13.901 -16.952 1.00 0.00 N ATOM 21 CA LYS A 2 -16.207 -15.143 -16.172 1.00 0.00 C ATOM 22 C LYS A 2 -14.776 -15.640 -16.361 1.00 0.00 C ATOM 23 O LYS A 2 -14.483 -16.370 -17.287 1.00 0.00 O ATOM 24 CB LYS A 2 -17.185 -16.226 -16.665 1.00 0.00 C ATOM 25 CG LYS A 2 -17.099 -17.452 -15.738 1.00 0.00 C ATOM 26 CD LYS A 2 -18.351 -18.318 -15.921 1.00 0.00 C ATOM 27 CE LYS A 2 -18.515 -18.667 -17.403 1.00 0.00 C ATOM 28 NZ LYS A 2 -19.492 -19.779 -17.569 1.00 0.00 N ATOM 0 H LYS A 2 -15.792 -13.715 -17.705 1.00 0.00 H new ATOM 0 HA LYS A 2 -16.356 -14.931 -15.113 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -18.202 -15.835 -16.676 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -16.942 -16.512 -17.688 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.205 -18.033 -15.967 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -17.014 -17.131 -14.700 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -18.266 -19.229 -15.329 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -19.231 -17.785 -15.562 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -18.855 -17.790 -17.954 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -17.552 -18.955 -17.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -19.593 -20.005 -18.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -19.152 -20.619 -17.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -20.415 -19.491 -17.185 1.00 0.00 H new ATOM 42 N GLU A 3 -13.913 -15.231 -15.469 1.00 0.00 N ATOM 43 CA GLU A 3 -12.490 -15.655 -15.557 1.00 0.00 C ATOM 44 C GLU A 3 -11.736 -15.181 -14.322 1.00 0.00 C ATOM 45 O GLU A 3 -12.079 -14.173 -13.747 1.00 0.00 O ATOM 46 CB GLU A 3 -11.862 -15.007 -16.802 1.00 0.00 C ATOM 47 CG GLU A 3 -10.515 -15.675 -17.088 1.00 0.00 C ATOM 48 CD GLU A 3 -9.931 -15.104 -18.382 1.00 0.00 C ATOM 49 OE1 GLU A 3 -9.311 -14.059 -18.281 1.00 0.00 O ATOM 50 OE2 GLU A 3 -10.139 -15.746 -19.399 1.00 0.00 O ATOM 0 H GLU A 3 -14.135 -14.620 -14.683 1.00 0.00 H new ATOM 0 HA GLU A 3 -12.433 -16.742 -15.622 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -12.526 -15.118 -17.659 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -11.725 -13.938 -16.641 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -9.828 -15.504 -16.259 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -10.643 -16.754 -17.178 1.00 0.00 H new ATOM 57 N THR A 4 -10.721 -15.907 -13.930 1.00 0.00 N ATOM 58 CA THR A 4 -9.959 -15.479 -12.727 1.00 0.00 C ATOM 59 C THR A 4 -9.210 -14.188 -12.974 1.00 0.00 C ATOM 60 O THR A 4 -8.355 -14.115 -13.830 1.00 0.00 O ATOM 61 CB THR A 4 -8.928 -16.558 -12.357 1.00 0.00 C ATOM 62 OG1 THR A 4 -9.636 -17.781 -12.377 1.00 0.00 O ATOM 63 CG2 THR A 4 -8.471 -16.395 -10.891 1.00 0.00 C ATOM 0 H THR A 4 -10.394 -16.761 -14.382 1.00 0.00 H new ATOM 0 HA THR A 4 -10.678 -15.329 -11.922 1.00 0.00 H new ATOM 0 HB THR A 4 -8.075 -16.501 -13.034 1.00 0.00 H new ATOM 0 HG1 THR A 4 -9.028 -18.515 -12.149 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.742 -17.168 -10.649 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.016 -15.413 -10.759 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.332 -16.489 -10.229 1.00 0.00 H new ATOM 71 N ARG A 5 -9.557 -13.182 -12.217 1.00 0.00 N ATOM 72 CA ARG A 5 -8.886 -11.863 -12.368 1.00 0.00 C ATOM 73 C ARG A 5 -7.900 -11.724 -11.238 1.00 0.00 C ATOM 74 O ARG A 5 -7.813 -12.595 -10.396 1.00 0.00 O ATOM 75 CB ARG A 5 -9.949 -10.738 -12.303 1.00 0.00 C ATOM 76 CG ARG A 5 -11.238 -11.179 -13.068 1.00 0.00 C ATOM 77 CD ARG A 5 -12.240 -11.854 -12.102 1.00 0.00 C ATOM 78 NE ARG A 5 -13.569 -11.944 -12.773 1.00 0.00 N ATOM 79 CZ ARG A 5 -14.501 -12.697 -12.252 1.00 0.00 C ATOM 80 NH1 ARG A 5 -14.229 -13.946 -11.991 1.00 0.00 N ATOM 81 NH2 ARG A 5 -15.672 -12.174 -12.011 1.00 0.00 N ATOM 0 H ARG A 5 -10.280 -13.219 -11.498 1.00 0.00 H new ATOM 0 HA ARG A 5 -8.369 -11.790 -13.325 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -10.191 -10.514 -11.264 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.550 -9.823 -12.742 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.704 -10.312 -13.537 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.974 -11.870 -13.868 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.888 -12.848 -11.827 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.321 -11.279 -11.180 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.749 -11.422 -13.631 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.302 -14.319 -12.194 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.944 -14.549 -11.584 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -15.847 -11.193 -12.229 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -16.412 -12.746 -11.605 1.00 0.00 H new ATOM 95 N TYR A 6 -7.166 -10.654 -11.210 1.00 0.00 N ATOM 96 CA TYR A 6 -6.171 -10.502 -10.094 1.00 0.00 C ATOM 97 C TYR A 6 -5.915 -9.031 -9.749 1.00 0.00 C ATOM 98 O TYR A 6 -6.453 -8.144 -10.379 1.00 0.00 O ATOM 99 CB TYR A 6 -4.849 -11.173 -10.574 1.00 0.00 C ATOM 100 CG TYR A 6 -5.185 -12.339 -11.538 1.00 0.00 C ATOM 101 CD1 TYR A 6 -5.455 -13.610 -11.056 1.00 0.00 C ATOM 102 CD2 TYR A 6 -5.245 -12.123 -12.903 1.00 0.00 C ATOM 103 CE1 TYR A 6 -5.770 -14.637 -11.923 1.00 0.00 C ATOM 104 CE2 TYR A 6 -5.558 -13.155 -13.764 1.00 0.00 C ATOM 105 CZ TYR A 6 -5.822 -14.417 -13.281 1.00 0.00 C ATOM 106 OH TYR A 6 -6.131 -15.447 -14.146 1.00 0.00 O ATOM 0 H TYR A 6 -7.200 -9.891 -11.886 1.00 0.00 H new ATOM 0 HA TYR A 6 -6.558 -10.971 -9.190 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -4.218 -10.440 -11.077 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -4.285 -11.545 -9.718 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.419 -13.799 -9.993 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.045 -11.138 -13.298 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.978 -15.622 -11.532 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.596 -12.971 -14.827 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.039 -15.321 -14.494 1.00 0.00 H new ATOM 116 N CYS A 7 -5.083 -8.797 -8.740 1.00 0.00 N ATOM 117 CA CYS A 7 -4.795 -7.389 -8.355 1.00 0.00 C ATOM 118 C CYS A 7 -4.353 -6.649 -9.566 1.00 0.00 C ATOM 119 O CYS A 7 -3.398 -7.027 -10.215 1.00 0.00 O ATOM 120 CB CYS A 7 -3.680 -7.343 -7.286 1.00 0.00 C ATOM 121 SG CYS A 7 -3.080 -5.741 -6.744 1.00 0.00 S ATOM 0 H CYS A 7 -4.609 -9.512 -8.188 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.694 -6.933 -7.939 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.041 -7.877 -6.407 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.828 -7.903 -7.671 1.00 0.00 H new ATOM 126 N ALA A 8 -5.041 -5.613 -9.865 1.00 0.00 N ATOM 127 CA ALA A 8 -4.670 -4.844 -11.043 1.00 0.00 C ATOM 128 C ALA A 8 -3.154 -4.591 -11.123 1.00 0.00 C ATOM 129 O ALA A 8 -2.620 -4.524 -12.208 1.00 0.00 O ATOM 130 CB ALA A 8 -5.406 -3.499 -10.999 1.00 0.00 C ATOM 0 H ALA A 8 -5.846 -5.266 -9.343 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.951 -5.419 -11.925 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.139 -2.909 -11.876 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.482 -3.673 -10.993 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.121 -2.958 -10.097 1.00 0.00 H new ATOM 136 N VAL A 9 -2.459 -4.511 -9.978 1.00 0.00 N ATOM 137 CA VAL A 9 -0.975 -4.256 -10.080 1.00 0.00 C ATOM 138 C VAL A 9 -0.146 -4.547 -8.801 1.00 0.00 C ATOM 139 O VAL A 9 0.994 -4.958 -8.902 1.00 0.00 O ATOM 140 CB VAL A 9 -0.823 -2.711 -10.329 1.00 0.00 C ATOM 141 CG1 VAL A 9 0.636 -2.246 -10.020 1.00 0.00 C ATOM 142 CG2 VAL A 9 -1.183 -2.354 -11.797 1.00 0.00 C ATOM 0 H VAL A 9 -2.839 -4.607 -9.036 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.601 -4.921 -10.859 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.511 -2.194 -9.660 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.722 -1.174 -10.198 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.873 -2.461 -8.978 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.332 -2.778 -10.668 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.071 -1.280 -11.948 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.517 -2.887 -12.475 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.214 -2.644 -11.999 1.00 0.00 H new ATOM 152 N CYS A 10 -0.716 -4.345 -7.645 1.00 0.00 N ATOM 153 CA CYS A 10 0.095 -4.603 -6.364 1.00 0.00 C ATOM 154 C CYS A 10 -0.022 -5.994 -5.681 1.00 0.00 C ATOM 155 O CYS A 10 0.391 -6.123 -4.546 1.00 0.00 O ATOM 156 CB CYS A 10 -0.255 -3.469 -5.330 1.00 0.00 C ATOM 157 SG CYS A 10 -1.977 -2.891 -5.223 1.00 0.00 S ATOM 0 H CYS A 10 -1.674 -4.024 -7.506 1.00 0.00 H new ATOM 0 HA CYS A 10 1.133 -4.594 -6.696 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.038 -3.821 -4.341 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.370 -2.606 -5.560 1.00 0.00 H new ATOM 162 N ASN A 11 -0.560 -7.006 -6.319 1.00 0.00 N ATOM 163 CA ASN A 11 -0.623 -8.303 -5.598 1.00 0.00 C ATOM 164 C ASN A 11 -0.970 -9.452 -6.546 1.00 0.00 C ATOM 165 O ASN A 11 -0.126 -9.904 -7.291 1.00 0.00 O ATOM 166 CB ASN A 11 -1.659 -8.184 -4.440 1.00 0.00 C ATOM 167 CG ASN A 11 -2.080 -9.576 -3.938 1.00 0.00 C ATOM 168 OD1 ASN A 11 -3.275 -10.018 -4.230 1.00 0.00 O flip ATOM 169 ND2 ASN A 11 -1.328 -10.266 -3.280 1.00 0.00 N flip ATOM 0 H ASN A 11 -0.941 -6.990 -7.265 1.00 0.00 H new ATOM 0 HA ASN A 11 0.357 -8.532 -5.180 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.229 -7.611 -3.619 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.536 -7.637 -4.785 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.394 -9.926 -3.049 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.630 -11.186 -2.958 1.00 0.00 H new ATOM 176 N ASP A 12 -2.199 -9.855 -6.533 1.00 0.00 N ATOM 177 CA ASP A 12 -2.637 -10.977 -7.420 1.00 0.00 C ATOM 178 C ASP A 12 -4.108 -11.284 -7.174 1.00 0.00 C ATOM 179 O ASP A 12 -4.879 -10.394 -6.891 1.00 0.00 O ATOM 180 CB ASP A 12 -1.812 -12.263 -7.100 1.00 0.00 C ATOM 181 CG ASP A 12 -1.890 -13.219 -8.295 1.00 0.00 C ATOM 182 OD1 ASP A 12 -1.813 -12.712 -9.404 1.00 0.00 O ATOM 183 OD2 ASP A 12 -2.020 -14.403 -8.033 1.00 0.00 O ATOM 0 H ASP A 12 -2.932 -9.459 -5.945 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.481 -10.679 -8.457 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.774 -12.002 -6.894 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.202 -12.747 -6.205 1.00 0.00 H new ATOM 188 N TYR A 13 -4.461 -12.565 -7.259 1.00 0.00 N ATOM 189 CA TYR A 13 -5.888 -12.973 -7.035 1.00 0.00 C ATOM 190 C TYR A 13 -6.617 -12.026 -6.104 1.00 0.00 C ATOM 191 O TYR A 13 -6.502 -12.107 -4.896 1.00 0.00 O ATOM 192 CB TYR A 13 -5.939 -14.349 -6.409 1.00 0.00 C ATOM 193 CG TYR A 13 -5.146 -15.357 -7.252 1.00 0.00 C ATOM 194 CD1 TYR A 13 -5.683 -15.894 -8.412 1.00 0.00 C ATOM 195 CD2 TYR A 13 -3.898 -15.781 -6.839 1.00 0.00 C ATOM 196 CE1 TYR A 13 -4.984 -16.840 -9.132 1.00 0.00 C ATOM 197 CE2 TYR A 13 -3.202 -16.727 -7.565 1.00 0.00 C ATOM 198 CZ TYR A 13 -3.739 -17.263 -8.716 1.00 0.00 C ATOM 199 OH TYR A 13 -3.044 -18.210 -9.438 1.00 0.00 O ATOM 0 H TYR A 13 -3.821 -13.330 -7.472 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.372 -12.959 -8.012 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.530 -14.310 -5.399 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.975 -14.676 -6.321 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.655 -15.569 -8.754 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.463 -15.369 -5.940 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.416 -17.254 -10.031 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.228 -17.050 -7.228 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.185 -18.389 -9.001 1.00 0.00 H new ATOM 209 N ALA A 14 -7.345 -11.152 -6.690 1.00 0.00 N ATOM 210 CA ALA A 14 -8.109 -10.168 -5.896 1.00 0.00 C ATOM 211 C ALA A 14 -9.327 -10.815 -5.269 1.00 0.00 C ATOM 212 O ALA A 14 -10.006 -11.605 -5.894 1.00 0.00 O ATOM 213 CB ALA A 14 -8.563 -9.023 -6.838 1.00 0.00 C ATOM 0 H ALA A 14 -7.451 -11.068 -7.701 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.476 -9.781 -5.098 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.129 -8.286 -6.268 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.688 -8.546 -7.279 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.192 -9.431 -7.630 1.00 0.00 H new ATOM 219 N SER A 15 -9.584 -10.469 -4.042 1.00 0.00 N ATOM 220 CA SER A 15 -10.759 -11.060 -3.359 1.00 0.00 C ATOM 221 C SER A 15 -12.000 -10.875 -4.220 1.00 0.00 C ATOM 222 O SER A 15 -12.934 -11.647 -4.150 1.00 0.00 O ATOM 223 CB SER A 15 -10.953 -10.333 -2.006 1.00 0.00 C ATOM 224 OG SER A 15 -12.341 -10.466 -1.710 1.00 0.00 O ATOM 0 H SER A 15 -9.037 -9.810 -3.489 1.00 0.00 H new ATOM 0 HA SER A 15 -10.600 -12.126 -3.195 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.338 -10.782 -1.225 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.663 -9.285 -2.076 1.00 0.00 H new ATOM 0 HG SER A 15 -12.537 -10.025 -0.857 1.00 0.00 H new ATOM 230 N GLY A 16 -11.978 -9.847 -5.022 1.00 0.00 N ATOM 231 CA GLY A 16 -13.140 -9.573 -5.910 1.00 0.00 C ATOM 232 C GLY A 16 -13.191 -8.090 -6.250 1.00 0.00 C ATOM 233 O GLY A 16 -12.246 -7.365 -6.010 1.00 0.00 O ATOM 0 H GLY A 16 -11.206 -9.186 -5.100 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.058 -10.162 -6.823 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.065 -9.875 -5.418 1.00 0.00 H new ATOM 237 N TYR A 17 -14.288 -7.666 -6.806 1.00 0.00 N ATOM 238 CA TYR A 17 -14.411 -6.230 -7.166 1.00 0.00 C ATOM 239 C TYR A 17 -14.722 -5.395 -5.924 1.00 0.00 C ATOM 240 O TYR A 17 -15.516 -5.782 -5.093 1.00 0.00 O ATOM 241 CB TYR A 17 -15.572 -6.078 -8.213 1.00 0.00 C ATOM 242 CG TYR A 17 -15.067 -5.317 -9.455 1.00 0.00 C ATOM 243 CD1 TYR A 17 -13.982 -5.783 -10.157 1.00 0.00 C ATOM 244 CD2 TYR A 17 -15.699 -4.169 -9.886 1.00 0.00 C ATOM 245 CE1 TYR A 17 -13.529 -5.122 -11.282 1.00 0.00 C ATOM 246 CE2 TYR A 17 -15.249 -3.501 -11.008 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.159 -3.974 -11.716 1.00 0.00 C ATOM 248 OH TYR A 17 -13.713 -3.312 -12.840 1.00 0.00 O ATOM 0 H TYR A 17 -15.098 -8.246 -7.025 1.00 0.00 H new ATOM 0 HA TYR A 17 -13.471 -5.876 -7.590 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -15.941 -7.061 -8.504 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -16.409 -5.543 -7.765 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.477 -6.678 -9.825 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -16.552 -3.790 -9.342 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -12.678 -5.506 -11.824 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -15.752 -2.603 -11.335 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.766 -2.345 -12.692 1.00 0.00 H new ATOM 258 N HIS A 18 -14.081 -4.262 -5.831 1.00 0.00 N ATOM 259 CA HIS A 18 -14.308 -3.367 -4.661 1.00 0.00 C ATOM 260 C HIS A 18 -14.322 -1.924 -5.121 1.00 0.00 C ATOM 261 O HIS A 18 -15.242 -1.184 -4.840 1.00 0.00 O ATOM 262 CB HIS A 18 -13.147 -3.557 -3.669 1.00 0.00 C ATOM 263 CG HIS A 18 -12.867 -5.051 -3.499 1.00 0.00 C ATOM 264 ND1 HIS A 18 -13.713 -6.067 -3.102 1.00 0.00 N flip ATOM 265 CD2 HIS A 18 -11.760 -5.598 -3.703 1.00 0.00 C flip ATOM 266 CE1 HIS A 18 -13.024 -7.242 -3.088 1.00 0.00 C flip ATOM 267 NE2 HIS A 18 -11.812 -6.844 -3.480 1.00 0.00 N flip ATOM 0 H HIS A 18 -13.409 -3.917 -6.516 1.00 0.00 H new ATOM 0 HA HIS A 18 -15.260 -3.610 -4.190 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -12.255 -3.047 -4.033 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -13.399 -3.111 -2.707 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -10.873 -5.074 -4.028 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -13.367 -8.233 -2.829 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -11.016 -7.473 -3.588 1.00 0.00 H new ATOM 275 N TYR A 19 -13.290 -1.551 -5.828 1.00 0.00 N ATOM 276 CA TYR A 19 -13.200 -0.160 -6.332 1.00 0.00 C ATOM 277 C TYR A 19 -13.834 -0.086 -7.713 1.00 0.00 C ATOM 278 O TYR A 19 -14.964 0.329 -7.876 1.00 0.00 O ATOM 279 CB TYR A 19 -11.695 0.198 -6.461 1.00 0.00 C ATOM 280 CG TYR A 19 -11.185 0.623 -5.091 1.00 0.00 C ATOM 281 CD1 TYR A 19 -11.459 1.860 -4.618 1.00 0.00 C ATOM 282 CD2 TYR A 19 -10.617 -0.299 -4.255 1.00 0.00 C ATOM 283 CE1 TYR A 19 -11.211 2.179 -3.293 1.00 0.00 C ATOM 284 CE2 TYR A 19 -10.364 0.004 -2.941 1.00 0.00 C ATOM 285 CZ TYR A 19 -10.661 1.246 -2.446 1.00 0.00 C ATOM 286 OH TYR A 19 -10.389 1.559 -1.150 1.00 0.00 O ATOM 0 H TYR A 19 -12.506 -2.154 -6.076 1.00 0.00 H new ATOM 0 HA TYR A 19 -13.711 0.525 -5.656 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -11.131 -0.660 -6.827 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -11.557 1.002 -7.184 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -11.875 2.606 -5.279 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -10.364 -1.278 -4.634 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -11.451 3.165 -2.924 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -9.928 -0.742 -2.293 1.00 0.00 H new ATOM 0 HH TYR A 19 -9.789 0.884 -0.769 1.00 0.00 H new ATOM 296 N GLY A 20 -13.074 -0.500 -8.666 1.00 0.00 N ATOM 297 CA GLY A 20 -13.536 -0.500 -10.072 1.00 0.00 C ATOM 298 C GLY A 20 -12.633 -1.447 -10.831 1.00 0.00 C ATOM 299 O GLY A 20 -12.544 -1.419 -12.042 1.00 0.00 O ATOM 0 H GLY A 20 -12.125 -0.849 -8.531 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -14.575 -0.822 -10.137 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.486 0.503 -10.495 1.00 0.00 H new ATOM 303 N VAL A 21 -11.971 -2.274 -10.065 1.00 0.00 N ATOM 304 CA VAL A 21 -11.043 -3.265 -10.646 1.00 0.00 C ATOM 305 C VAL A 21 -10.905 -4.454 -9.738 1.00 0.00 C ATOM 306 O VAL A 21 -11.111 -4.356 -8.546 1.00 0.00 O ATOM 307 CB VAL A 21 -9.622 -2.616 -10.759 1.00 0.00 C ATOM 308 CG1 VAL A 21 -9.596 -1.663 -11.942 1.00 0.00 C ATOM 309 CG2 VAL A 21 -9.251 -1.845 -9.419 1.00 0.00 C ATOM 0 H VAL A 21 -12.041 -2.298 -9.048 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.432 -3.573 -11.617 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.882 -3.402 -10.913 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.608 -1.210 -12.023 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.819 -2.212 -12.857 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.342 -0.882 -11.797 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.260 -1.401 -9.517 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.984 -1.059 -9.236 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.254 -2.545 -8.584 1.00 0.00 H new ATOM 319 N TRP A 22 -10.565 -5.563 -10.309 1.00 0.00 N ATOM 320 CA TRP A 22 -10.406 -6.761 -9.460 1.00 0.00 C ATOM 321 C TRP A 22 -9.195 -6.502 -8.629 1.00 0.00 C ATOM 322 O TRP A 22 -8.112 -6.965 -8.934 1.00 0.00 O ATOM 323 CB TRP A 22 -10.161 -7.992 -10.331 1.00 0.00 C ATOM 324 CG TRP A 22 -11.337 -8.181 -11.276 1.00 0.00 C ATOM 325 CD1 TRP A 22 -11.328 -7.806 -12.531 1.00 0.00 C ATOM 326 CD2 TRP A 22 -12.486 -8.710 -10.944 1.00 0.00 C ATOM 327 NE1 TRP A 22 -12.554 -8.130 -12.970 1.00 0.00 N ATOM 328 CE2 TRP A 22 -13.357 -8.718 -12.016 1.00 0.00 C ATOM 329 CE3 TRP A 22 -12.892 -9.225 -9.726 1.00 0.00 C ATOM 330 CZ2 TRP A 22 -14.626 -9.238 -11.873 1.00 0.00 C ATOM 331 CZ3 TRP A 22 -14.165 -9.744 -9.588 1.00 0.00 C ATOM 332 CH2 TRP A 22 -15.029 -9.751 -10.660 1.00 0.00 C ATOM 0 H TRP A 22 -10.393 -5.693 -11.306 1.00 0.00 H new ATOM 0 HA TRP A 22 -11.295 -6.945 -8.856 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -9.239 -7.872 -10.899 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -10.037 -8.876 -9.705 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -10.523 -7.344 -13.083 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -12.865 -7.956 -13.926 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -12.215 -9.221 -8.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -15.305 -9.243 -12.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -14.483 -10.145 -8.637 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -16.023 -10.159 -10.550 1.00 0.00 H new ATOM 343 N SER A 23 -9.391 -5.760 -7.577 1.00 0.00 N ATOM 344 CA SER A 23 -8.261 -5.424 -6.686 1.00 0.00 C ATOM 345 C SER A 23 -8.200 -6.255 -5.419 1.00 0.00 C ATOM 346 O SER A 23 -9.179 -6.766 -4.922 1.00 0.00 O ATOM 347 CB SER A 23 -8.387 -3.910 -6.308 1.00 0.00 C ATOM 348 OG SER A 23 -9.536 -3.458 -7.016 1.00 0.00 O ATOM 0 H SER A 23 -10.292 -5.372 -7.299 1.00 0.00 H new ATOM 0 HA SER A 23 -7.341 -5.643 -7.228 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.507 -3.778 -5.233 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.497 -3.353 -6.600 1.00 0.00 H new ATOM 0 HG SER A 23 -9.749 -2.541 -6.742 1.00 0.00 H new ATOM 354 N CYS A 24 -7.010 -6.330 -4.957 1.00 0.00 N ATOM 355 CA CYS A 24 -6.650 -7.066 -3.740 1.00 0.00 C ATOM 356 C CYS A 24 -7.640 -6.903 -2.583 1.00 0.00 C ATOM 357 O CYS A 24 -8.698 -6.327 -2.709 1.00 0.00 O ATOM 358 CB CYS A 24 -5.351 -6.378 -3.343 1.00 0.00 C ATOM 359 SG CYS A 24 -5.268 -4.621 -3.824 1.00 0.00 S ATOM 0 H CYS A 24 -6.214 -5.878 -5.406 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.611 -8.139 -3.929 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.226 -6.455 -2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.516 -6.909 -3.799 1.00 0.00 H new ATOM 364 N GLU A 25 -7.218 -7.427 -1.458 1.00 0.00 N ATOM 365 CA GLU A 25 -8.024 -7.370 -0.219 1.00 0.00 C ATOM 366 C GLU A 25 -7.218 -6.599 0.806 1.00 0.00 C ATOM 367 O GLU A 25 -7.755 -5.970 1.697 1.00 0.00 O ATOM 368 CB GLU A 25 -8.236 -8.801 0.290 1.00 0.00 C ATOM 369 CG GLU A 25 -9.196 -8.772 1.481 1.00 0.00 C ATOM 370 CD GLU A 25 -9.400 -10.196 1.998 1.00 0.00 C ATOM 371 OE1 GLU A 25 -9.897 -10.989 1.217 1.00 0.00 O ATOM 372 OE2 GLU A 25 -9.046 -10.410 3.145 1.00 0.00 O ATOM 0 H GLU A 25 -6.322 -7.903 -1.354 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.989 -6.894 -0.395 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.642 -9.427 -0.505 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.283 -9.240 0.586 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -8.794 -8.139 2.272 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -10.151 -8.340 1.183 1.00 0.00 H new ATOM 379 N GLY A 26 -5.911 -6.676 0.644 1.00 0.00 N ATOM 380 CA GLY A 26 -4.982 -5.965 1.573 1.00 0.00 C ATOM 381 C GLY A 26 -4.562 -4.640 0.945 1.00 0.00 C ATOM 382 O GLY A 26 -4.900 -3.588 1.449 1.00 0.00 O ATOM 0 H GLY A 26 -5.453 -7.205 -0.098 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.471 -5.788 2.531 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.105 -6.581 1.772 1.00 0.00 H new ATOM 386 N CYS A 27 -3.825 -4.693 -0.155 1.00 0.00 N ATOM 387 CA CYS A 27 -3.415 -3.410 -0.773 1.00 0.00 C ATOM 388 C CYS A 27 -4.683 -2.574 -1.023 1.00 0.00 C ATOM 389 O CYS A 27 -4.629 -1.372 -1.169 1.00 0.00 O ATOM 390 CB CYS A 27 -2.646 -3.660 -2.135 1.00 0.00 C ATOM 391 SG CYS A 27 -2.216 -5.359 -2.665 1.00 0.00 S ATOM 0 H CYS A 27 -3.508 -5.542 -0.624 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.736 -2.880 -0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.248 -3.219 -2.929 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.716 -3.093 -2.087 1.00 0.00 H new ATOM 396 N LYS A 28 -5.794 -3.254 -1.095 1.00 0.00 N ATOM 397 CA LYS A 28 -7.077 -2.545 -1.325 1.00 0.00 C ATOM 398 C LYS A 28 -7.392 -1.735 -0.075 1.00 0.00 C ATOM 399 O LYS A 28 -7.684 -0.557 -0.142 1.00 0.00 O ATOM 400 CB LYS A 28 -8.195 -3.634 -1.603 1.00 0.00 C ATOM 401 CG LYS A 28 -9.474 -3.415 -0.735 1.00 0.00 C ATOM 402 CD LYS A 28 -10.629 -4.229 -1.324 1.00 0.00 C ATOM 403 CE LYS A 28 -11.847 -4.110 -0.404 1.00 0.00 C ATOM 404 NZ LYS A 28 -12.219 -2.680 -0.213 1.00 0.00 N ATOM 0 H LYS A 28 -5.866 -4.267 -1.004 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.026 -1.870 -2.179 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.468 -3.609 -2.658 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.789 -4.626 -1.402 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.286 -3.721 0.294 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.735 -2.357 -0.711 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.875 -3.865 -2.322 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.337 -5.274 -1.428 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.688 -4.657 -0.831 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.627 -4.567 0.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.188 -2.620 0.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.561 -2.237 0.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.168 -2.183 -1.125 1.00 0.00 H new ATOM 418 N ALA A 29 -7.322 -2.395 1.046 1.00 0.00 N ATOM 419 CA ALA A 29 -7.608 -1.701 2.315 1.00 0.00 C ATOM 420 C ALA A 29 -6.750 -0.452 2.415 1.00 0.00 C ATOM 421 O ALA A 29 -7.174 0.557 2.941 1.00 0.00 O ATOM 422 CB ALA A 29 -7.271 -2.661 3.477 1.00 0.00 C ATOM 0 H ALA A 29 -7.079 -3.382 1.131 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.658 -1.411 2.361 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.475 -2.168 4.427 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.883 -3.560 3.396 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.217 -2.934 3.429 1.00 0.00 H new ATOM 428 N PHE A 30 -5.554 -0.543 1.903 1.00 0.00 N ATOM 429 CA PHE A 30 -4.658 0.628 1.957 1.00 0.00 C ATOM 430 C PHE A 30 -5.231 1.725 1.107 1.00 0.00 C ATOM 431 O PHE A 30 -5.482 2.810 1.572 1.00 0.00 O ATOM 432 CB PHE A 30 -3.268 0.214 1.387 1.00 0.00 C ATOM 433 CG PHE A 30 -2.392 1.468 1.128 1.00 0.00 C ATOM 434 CD1 PHE A 30 -2.535 2.227 -0.043 1.00 0.00 C ATOM 435 CD2 PHE A 30 -1.447 1.856 2.059 1.00 0.00 C ATOM 436 CE1 PHE A 30 -1.742 3.349 -0.254 1.00 0.00 C ATOM 437 CE2 PHE A 30 -0.662 2.970 1.840 1.00 0.00 C ATOM 438 CZ PHE A 30 -0.810 3.713 0.690 1.00 0.00 C ATOM 0 H PHE A 30 -5.167 -1.374 1.455 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.555 0.977 2.985 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.764 -0.451 2.089 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -3.400 -0.343 0.459 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.265 1.938 -0.785 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.322 1.283 2.966 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.857 3.933 -1.155 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.073 3.261 2.576 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.192 4.584 0.529 1.00 0.00 H new ATOM 448 N PHE A 31 -5.448 1.407 -0.123 1.00 0.00 N ATOM 449 CA PHE A 31 -6.011 2.414 -1.053 1.00 0.00 C ATOM 450 C PHE A 31 -7.190 3.152 -0.434 1.00 0.00 C ATOM 451 O PHE A 31 -7.270 4.336 -0.549 1.00 0.00 O ATOM 452 CB PHE A 31 -6.488 1.690 -2.347 1.00 0.00 C ATOM 453 CG PHE A 31 -6.921 2.733 -3.418 1.00 0.00 C ATOM 454 CD1 PHE A 31 -6.087 3.773 -3.782 1.00 0.00 C ATOM 455 CD2 PHE A 31 -8.196 2.686 -3.967 1.00 0.00 C ATOM 456 CE1 PHE A 31 -6.522 4.744 -4.652 1.00 0.00 C ATOM 457 CE2 PHE A 31 -8.634 3.670 -4.826 1.00 0.00 C ATOM 458 CZ PHE A 31 -7.793 4.692 -5.171 1.00 0.00 C ATOM 0 H PHE A 31 -5.261 0.491 -0.532 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.234 3.145 -1.278 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -5.685 1.066 -2.740 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -7.322 1.028 -2.115 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -5.086 3.823 -3.380 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -8.853 1.866 -3.717 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -5.861 5.552 -4.929 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -9.637 3.635 -5.225 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.129 5.460 -5.853 1.00 0.00 H new ATOM 468 N LYS A 32 -8.058 2.441 0.258 1.00 0.00 N ATOM 469 CA LYS A 32 -9.239 3.129 0.883 1.00 0.00 C ATOM 470 C LYS A 32 -8.804 4.068 1.984 1.00 0.00 C ATOM 471 O LYS A 32 -9.156 5.231 2.001 1.00 0.00 O ATOM 472 CB LYS A 32 -10.189 2.037 1.503 1.00 0.00 C ATOM 473 CG LYS A 32 -11.667 2.423 1.270 1.00 0.00 C ATOM 474 CD LYS A 32 -12.561 1.224 1.613 1.00 0.00 C ATOM 475 CE LYS A 32 -12.463 0.915 3.114 1.00 0.00 C ATOM 476 NZ LYS A 32 -13.634 0.108 3.554 1.00 0.00 N ATOM 0 H LYS A 32 -8.002 1.435 0.414 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.751 3.706 0.113 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.983 1.066 1.052 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.995 1.939 2.571 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.934 3.280 1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -11.819 2.720 0.232 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -13.595 1.441 1.344 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -12.256 0.353 1.032 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.541 0.372 3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.420 1.845 3.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -13.554 -0.093 4.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -14.509 0.640 3.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -13.657 -0.787 3.025 1.00 0.00 H new ATOM 490 N ARG A 33 -8.057 3.544 2.879 1.00 0.00 N ATOM 491 CA ARG A 33 -7.580 4.373 3.999 1.00 0.00 C ATOM 492 C ARG A 33 -6.476 5.286 3.528 1.00 0.00 C ATOM 493 O ARG A 33 -6.057 6.184 4.230 1.00 0.00 O ATOM 494 CB ARG A 33 -7.006 3.424 5.055 1.00 0.00 C ATOM 495 CG ARG A 33 -6.765 4.187 6.363 1.00 0.00 C ATOM 496 CD ARG A 33 -6.268 3.207 7.431 1.00 0.00 C ATOM 497 NE ARG A 33 -7.218 2.059 7.520 1.00 0.00 N ATOM 498 CZ ARG A 33 -6.810 0.923 8.022 1.00 0.00 C ATOM 499 NH1 ARG A 33 -6.448 0.880 9.274 1.00 0.00 N ATOM 500 NH2 ARG A 33 -6.778 -0.131 7.252 1.00 0.00 N ATOM 0 H ARG A 33 -7.749 2.572 2.891 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.396 4.975 4.399 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.695 2.597 5.227 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.071 2.991 4.698 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.031 4.978 6.207 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.686 4.668 6.693 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.270 2.850 7.178 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.193 3.709 8.396 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.178 2.160 7.192 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.486 1.724 9.845 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.127 0.002 9.682 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.068 -0.059 6.277 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.463 -1.026 7.626 1.00 0.00 H new ATOM 514 N SER A 34 -6.036 5.044 2.323 1.00 0.00 N ATOM 515 CA SER A 34 -4.939 5.877 1.743 1.00 0.00 C ATOM 516 C SER A 34 -5.312 6.647 0.472 1.00 0.00 C ATOM 517 O SER A 34 -4.431 7.131 -0.189 1.00 0.00 O ATOM 518 CB SER A 34 -3.843 4.920 1.348 1.00 0.00 C ATOM 519 OG SER A 34 -3.693 4.067 2.473 1.00 0.00 O ATOM 0 H SER A 34 -6.388 4.306 1.713 1.00 0.00 H new ATOM 0 HA SER A 34 -4.670 6.616 2.497 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.112 4.356 0.455 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.916 5.448 1.124 1.00 0.00 H new ATOM 0 HG SER A 34 -4.403 3.392 2.469 1.00 0.00 H new ATOM 525 N ILE A 35 -6.566 6.697 0.106 1.00 0.00 N ATOM 526 CA ILE A 35 -6.903 7.473 -1.160 1.00 0.00 C ATOM 527 C ILE A 35 -6.295 8.898 -1.129 1.00 0.00 C ATOM 528 O ILE A 35 -5.119 9.064 -0.930 1.00 0.00 O ATOM 529 CB ILE A 35 -8.461 7.600 -1.380 1.00 0.00 C ATOM 530 CG1 ILE A 35 -9.185 6.256 -1.177 1.00 0.00 C ATOM 531 CG2 ILE A 35 -8.713 8.046 -2.849 1.00 0.00 C ATOM 532 CD1 ILE A 35 -8.872 5.282 -2.366 1.00 0.00 C ATOM 0 H ILE A 35 -7.350 6.262 0.592 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.471 6.905 -1.984 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.843 8.318 -0.655 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.870 5.805 -0.236 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -10.260 6.422 -1.107 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -9.785 8.140 -3.022 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.232 9.008 -3.025 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -8.299 7.303 -3.531 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.391 4.336 -2.208 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -9.209 5.729 -3.301 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.798 5.103 -2.416 1.00 0.00 H new ATOM 544 N GLN A 36 -7.118 9.893 -1.308 1.00 0.00 N ATOM 545 CA GLN A 36 -6.605 11.282 -1.298 1.00 0.00 C ATOM 546 C GLN A 36 -5.498 11.448 -2.335 1.00 0.00 C ATOM 547 O GLN A 36 -4.728 10.549 -2.587 1.00 0.00 O ATOM 548 CB GLN A 36 -6.040 11.612 0.082 1.00 0.00 C ATOM 549 CG GLN A 36 -7.035 11.161 1.160 1.00 0.00 C ATOM 550 CD GLN A 36 -6.695 11.848 2.484 1.00 0.00 C ATOM 551 OE1 GLN A 36 -5.722 11.521 3.133 1.00 0.00 O ATOM 552 NE2 GLN A 36 -7.468 12.805 2.917 1.00 0.00 N ATOM 0 H GLN A 36 -8.122 9.800 -1.460 1.00 0.00 H new ATOM 0 HA GLN A 36 -7.428 11.956 -1.537 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -5.082 11.113 0.224 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.857 12.683 0.166 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -8.052 11.411 0.859 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.994 10.078 1.278 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -8.287 13.084 2.376 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.254 13.275 3.797 1.00 0.00 H new ATOM 561 N GLY A 37 -5.435 12.603 -2.913 1.00 0.00 N ATOM 562 CA GLY A 37 -4.377 12.862 -3.954 1.00 0.00 C ATOM 563 C GLY A 37 -3.302 13.766 -3.374 1.00 0.00 C ATOM 564 O GLY A 37 -2.201 13.338 -3.092 1.00 0.00 O ATOM 0 H GLY A 37 -6.060 13.386 -2.722 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.937 11.920 -4.282 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.823 13.328 -4.833 1.00 0.00 H new ATOM 568 N HIS A 38 -3.652 15.007 -3.214 1.00 0.00 N ATOM 569 CA HIS A 38 -2.683 15.980 -2.653 1.00 0.00 C ATOM 570 C HIS A 38 -2.531 15.781 -1.148 1.00 0.00 C ATOM 571 O HIS A 38 -2.859 16.651 -0.365 1.00 0.00 O ATOM 572 CB HIS A 38 -3.215 17.399 -2.915 1.00 0.00 C ATOM 573 CG HIS A 38 -3.710 17.496 -4.359 1.00 0.00 C ATOM 574 ND1 HIS A 38 -4.878 17.785 -4.695 1.00 0.00 N ATOM 575 CD2 HIS A 38 -3.026 17.297 -5.542 1.00 0.00 C ATOM 576 CE1 HIS A 38 -5.012 17.793 -5.956 1.00 0.00 C ATOM 577 NE2 HIS A 38 -3.876 17.492 -6.588 1.00 0.00 N ATOM 0 H HIS A 38 -4.568 15.390 -3.448 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.712 15.833 -3.126 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -4.026 17.629 -2.224 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.429 18.133 -2.738 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -1.983 17.029 -5.625 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -5.940 18.018 -6.461 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -3.693 17.426 -7.589 1.00 0.00 H new ATOM 585 N ASN A 39 -2.033 14.627 -0.776 1.00 0.00 N ATOM 586 CA ASN A 39 -1.836 14.312 0.675 1.00 0.00 C ATOM 587 C ASN A 39 -0.373 14.032 0.961 1.00 0.00 C ATOM 588 O ASN A 39 0.407 13.823 0.052 1.00 0.00 O ATOM 589 CB ASN A 39 -2.646 13.072 0.995 1.00 0.00 C ATOM 590 CG ASN A 39 -2.698 12.886 2.515 1.00 0.00 C ATOM 591 OD1 ASN A 39 -1.648 12.417 3.134 1.00 0.00 O flip ATOM 592 ND2 ASN A 39 -3.695 13.164 3.152 1.00 0.00 N flip ATOM 0 H ASN A 39 -1.753 13.885 -1.418 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.155 15.159 1.283 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.655 13.168 0.593 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -2.197 12.198 0.524 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -4.519 13.531 2.675 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.708 13.031 4.163 1.00 0.00 H new ATOM 599 N ASP A 40 -0.014 14.031 2.216 1.00 0.00 N ATOM 600 CA ASP A 40 1.409 13.762 2.550 1.00 0.00 C ATOM 601 C ASP A 40 1.705 12.298 2.404 1.00 0.00 C ATOM 602 O ASP A 40 1.288 11.483 3.203 1.00 0.00 O ATOM 603 CB ASP A 40 1.691 14.158 3.976 1.00 0.00 C ATOM 604 CG ASP A 40 1.258 15.608 4.203 1.00 0.00 C ATOM 605 OD1 ASP A 40 1.211 16.319 3.212 1.00 0.00 O ATOM 606 OD2 ASP A 40 1.001 15.923 5.353 1.00 0.00 O ATOM 0 H ASP A 40 -0.632 14.201 3.009 1.00 0.00 H new ATOM 0 HA ASP A 40 2.033 14.341 1.870 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.157 13.498 4.659 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.754 14.048 4.191 1.00 0.00 H new ATOM 611 N TYR A 41 2.418 11.996 1.383 1.00 0.00 N ATOM 612 CA TYR A 41 2.794 10.575 1.098 1.00 0.00 C ATOM 613 C TYR A 41 4.284 10.498 0.769 1.00 0.00 C ATOM 614 O TYR A 41 5.118 10.395 1.647 1.00 0.00 O ATOM 615 CB TYR A 41 1.980 10.087 -0.154 1.00 0.00 C ATOM 616 CG TYR A 41 0.593 9.531 0.272 1.00 0.00 C ATOM 617 CD1 TYR A 41 -0.316 10.317 0.943 1.00 0.00 C ATOM 618 CD2 TYR A 41 0.264 8.220 0.008 1.00 0.00 C ATOM 619 CE1 TYR A 41 -1.520 9.801 1.357 1.00 0.00 C ATOM 620 CE2 TYR A 41 -0.945 7.692 0.419 1.00 0.00 C ATOM 621 CZ TYR A 41 -1.848 8.486 1.100 1.00 0.00 C ATOM 622 OH TYR A 41 -3.048 7.981 1.513 1.00 0.00 O ATOM 0 H TYR A 41 2.773 12.674 0.709 1.00 0.00 H new ATOM 0 HA TYR A 41 2.576 9.954 1.967 1.00 0.00 H new ATOM 0 HB2 TYR A 41 1.847 10.914 -0.852 1.00 0.00 H new ATOM 0 HB3 TYR A 41 2.541 9.314 -0.679 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -0.080 11.351 1.146 1.00 0.00 H new ATOM 0 HD2 TYR A 41 0.962 7.595 -0.529 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -2.217 10.431 1.889 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.184 6.660 0.208 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.728 8.150 0.828 1.00 0.00 H new ATOM 632 N MET A 42 4.579 10.562 -0.501 1.00 0.00 N ATOM 633 CA MET A 42 5.990 10.499 -0.938 1.00 0.00 C ATOM 634 C MET A 42 6.662 9.224 -0.450 1.00 0.00 C ATOM 635 O MET A 42 6.307 8.672 0.571 1.00 0.00 O ATOM 636 CB MET A 42 6.750 11.726 -0.358 1.00 0.00 C ATOM 637 CG MET A 42 7.821 12.199 -1.358 1.00 0.00 C ATOM 638 SD MET A 42 7.267 13.216 -2.747 1.00 0.00 S ATOM 639 CE MET A 42 8.898 13.813 -3.252 1.00 0.00 C ATOM 0 H MET A 42 3.896 10.656 -1.253 1.00 0.00 H new ATOM 0 HA MET A 42 6.017 10.506 -2.028 1.00 0.00 H new ATOM 0 HB2 MET A 42 6.049 12.535 -0.153 1.00 0.00 H new ATOM 0 HB3 MET A 42 7.217 11.460 0.590 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.573 12.763 -0.806 1.00 0.00 H new ATOM 0 HG3 MET A 42 8.318 11.317 -1.763 1.00 0.00 H new ATOM 0 HE1 MET A 42 8.997 14.866 -2.989 1.00 0.00 H new ATOM 0 HE2 MET A 42 9.670 13.237 -2.742 1.00 0.00 H new ATOM 0 HE3 MET A 42 9.011 13.696 -4.330 1.00 0.00 H new ATOM 649 N CYS A 43 7.618 8.789 -1.197 1.00 0.00 N ATOM 650 CA CYS A 43 8.347 7.556 -0.820 1.00 0.00 C ATOM 651 C CYS A 43 9.399 7.886 0.275 1.00 0.00 C ATOM 652 O CYS A 43 9.904 8.990 0.317 1.00 0.00 O ATOM 653 CB CYS A 43 9.080 7.046 -2.074 1.00 0.00 C ATOM 654 SG CYS A 43 8.125 6.900 -3.608 1.00 0.00 S ATOM 0 H CYS A 43 7.932 9.234 -2.060 1.00 0.00 H new ATOM 0 HA CYS A 43 7.653 6.807 -0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 43 9.921 7.712 -2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 43 9.496 6.065 -1.844 1.00 0.00 H new ATOM 659 N PRO A 44 9.719 6.925 1.150 1.00 0.00 N ATOM 660 CA PRO A 44 10.706 7.170 2.209 1.00 0.00 C ATOM 661 C PRO A 44 12.107 7.530 1.647 1.00 0.00 C ATOM 662 O PRO A 44 13.079 7.487 2.372 1.00 0.00 O ATOM 663 CB PRO A 44 10.779 5.825 3.009 1.00 0.00 C ATOM 664 CG PRO A 44 9.857 4.796 2.271 1.00 0.00 C ATOM 665 CD PRO A 44 9.107 5.574 1.162 1.00 0.00 C ATOM 0 HA PRO A 44 10.409 8.020 2.823 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.805 5.459 3.054 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.447 5.970 4.037 1.00 0.00 H new ATOM 0 HG2 PRO A 44 10.448 3.987 1.842 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.152 4.341 2.967 1.00 0.00 H new ATOM 0 HD2 PRO A 44 9.217 5.084 0.195 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.039 5.628 1.373 1.00 0.00 H new ATOM 673 N ALA A 45 12.190 7.879 0.381 1.00 0.00 N ATOM 674 CA ALA A 45 13.523 8.227 -0.171 1.00 0.00 C ATOM 675 C ALA A 45 13.377 8.880 -1.477 1.00 0.00 C ATOM 676 O ALA A 45 14.224 9.645 -1.895 1.00 0.00 O ATOM 677 CB ALA A 45 14.319 6.940 -0.358 1.00 0.00 C ATOM 0 H ALA A 45 11.408 7.935 -0.272 1.00 0.00 H new ATOM 0 HA ALA A 45 14.032 8.905 0.514 1.00 0.00 H new ATOM 0 HB1 ALA A 45 15.303 7.176 -0.763 1.00 0.00 H new ATOM 0 HB2 ALA A 45 14.433 6.440 0.604 1.00 0.00 H new ATOM 0 HB3 ALA A 45 13.791 6.282 -1.048 1.00 0.00 H new ATOM 683 N THR A 46 12.328 8.563 -2.123 1.00 0.00 N ATOM 684 CA THR A 46 12.093 9.164 -3.423 1.00 0.00 C ATOM 685 C THR A 46 13.283 8.899 -4.351 1.00 0.00 C ATOM 686 O THR A 46 14.035 9.791 -4.686 1.00 0.00 O ATOM 687 CB THR A 46 11.886 10.689 -3.194 1.00 0.00 C ATOM 688 OG1 THR A 46 10.501 10.830 -2.941 1.00 0.00 O ATOM 689 CG2 THR A 46 12.113 11.520 -4.480 1.00 0.00 C ATOM 0 H THR A 46 11.615 7.907 -1.804 1.00 0.00 H new ATOM 0 HA THR A 46 11.213 8.734 -3.901 1.00 0.00 H new ATOM 0 HB THR A 46 12.569 11.025 -2.413 1.00 0.00 H new ATOM 0 HG1 THR A 46 9.999 10.660 -3.765 1.00 0.00 H new ATOM 0 HG21 THR A 46 11.956 12.577 -4.263 1.00 0.00 H new ATOM 0 HG22 THR A 46 13.133 11.370 -4.835 1.00 0.00 H new ATOM 0 HG23 THR A 46 11.411 11.199 -5.249 1.00 0.00 H new ATOM 697 N ASN A 47 13.436 7.656 -4.735 1.00 0.00 N ATOM 698 CA ASN A 47 14.565 7.294 -5.640 1.00 0.00 C ATOM 699 C ASN A 47 14.231 6.048 -6.456 1.00 0.00 C ATOM 700 O ASN A 47 14.910 5.047 -6.363 1.00 0.00 O ATOM 701 CB ASN A 47 15.806 7.001 -4.777 1.00 0.00 C ATOM 702 CG ASN A 47 16.391 8.317 -4.266 1.00 0.00 C ATOM 703 OD1 ASN A 47 15.974 8.845 -3.256 1.00 0.00 O ATOM 704 ND2 ASN A 47 17.361 8.880 -4.933 1.00 0.00 N ATOM 0 H ASN A 47 12.831 6.882 -4.462 1.00 0.00 H new ATOM 0 HA ASN A 47 14.749 8.121 -6.325 1.00 0.00 H new ATOM 0 HB2 ASN A 47 15.536 6.360 -3.938 1.00 0.00 H new ATOM 0 HB3 ASN A 47 16.551 6.462 -5.363 1.00 0.00 H new ATOM 0 HD21 ASN A 47 17.763 9.758 -4.605 1.00 0.00 H new ATOM 0 HD22 ASN A 47 17.717 8.442 -5.783 1.00 0.00 H new ATOM 711 N GLN A 48 13.187 6.135 -7.241 1.00 0.00 N ATOM 712 CA GLN A 48 12.785 4.967 -8.076 1.00 0.00 C ATOM 713 C GLN A 48 12.542 3.729 -7.218 1.00 0.00 C ATOM 714 O GLN A 48 13.441 3.221 -6.581 1.00 0.00 O ATOM 715 CB GLN A 48 13.918 4.664 -9.071 1.00 0.00 C ATOM 716 CG GLN A 48 13.407 3.680 -10.126 1.00 0.00 C ATOM 717 CD GLN A 48 14.523 3.391 -11.133 1.00 0.00 C ATOM 718 OE1 GLN A 48 14.385 3.633 -12.314 1.00 0.00 O ATOM 719 NE2 GLN A 48 15.644 2.874 -10.705 1.00 0.00 N ATOM 0 H GLN A 48 12.598 6.962 -7.338 1.00 0.00 H new ATOM 0 HA GLN A 48 11.859 5.213 -8.596 1.00 0.00 H new ATOM 0 HB2 GLN A 48 14.256 5.584 -9.547 1.00 0.00 H new ATOM 0 HB3 GLN A 48 14.776 4.242 -8.547 1.00 0.00 H new ATOM 0 HG2 GLN A 48 13.083 2.755 -9.650 1.00 0.00 H new ATOM 0 HG3 GLN A 48 12.539 4.096 -10.638 1.00 0.00 H new ATOM 0 HE21 GLN A 48 15.765 2.669 -9.713 1.00 0.00 H new ATOM 0 HE22 GLN A 48 16.398 2.676 -11.363 1.00 0.00 H new ATOM 728 N CYS A 49 11.319 3.260 -7.221 1.00 0.00 N ATOM 729 CA CYS A 49 10.994 2.055 -6.413 1.00 0.00 C ATOM 730 C CYS A 49 9.729 1.375 -6.942 1.00 0.00 C ATOM 731 O CYS A 49 8.731 2.019 -7.201 1.00 0.00 O ATOM 732 CB CYS A 49 10.778 2.504 -4.933 1.00 0.00 C ATOM 733 SG CYS A 49 10.398 4.250 -4.646 1.00 0.00 S ATOM 0 H CYS A 49 10.540 3.659 -7.745 1.00 0.00 H new ATOM 0 HA CYS A 49 11.812 1.338 -6.477 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.967 1.908 -4.514 1.00 0.00 H new ATOM 0 HB3 CYS A 49 11.678 2.257 -4.370 1.00 0.00 H new ATOM 738 N THR A 50 9.804 0.081 -7.087 1.00 0.00 N ATOM 739 CA THR A 50 8.631 -0.676 -7.594 1.00 0.00 C ATOM 740 C THR A 50 7.653 -0.944 -6.471 1.00 0.00 C ATOM 741 O THR A 50 7.842 -0.488 -5.360 1.00 0.00 O ATOM 742 CB THR A 50 9.129 -2.015 -8.160 1.00 0.00 C ATOM 743 OG1 THR A 50 10.057 -1.668 -9.167 1.00 0.00 O ATOM 744 CG2 THR A 50 8.009 -2.763 -8.912 1.00 0.00 C ATOM 0 H THR A 50 10.627 -0.483 -6.876 1.00 0.00 H new ATOM 0 HA THR A 50 8.127 -0.095 -8.366 1.00 0.00 H new ATOM 0 HB THR A 50 9.513 -2.632 -7.348 1.00 0.00 H new ATOM 0 HG1 THR A 50 10.419 -2.483 -9.573 1.00 0.00 H new ATOM 0 HG21 THR A 50 8.397 -3.705 -9.299 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.183 -2.963 -8.229 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.654 -2.150 -9.740 1.00 0.00 H new ATOM 752 N ILE A 51 6.619 -1.677 -6.779 1.00 0.00 N ATOM 753 CA ILE A 51 5.591 -1.999 -5.735 1.00 0.00 C ATOM 754 C ILE A 51 5.177 -3.474 -5.818 1.00 0.00 C ATOM 755 O ILE A 51 5.110 -4.051 -6.886 1.00 0.00 O ATOM 756 CB ILE A 51 4.366 -1.028 -5.980 1.00 0.00 C ATOM 757 CG1 ILE A 51 4.098 -0.182 -4.722 1.00 0.00 C ATOM 758 CG2 ILE A 51 3.060 -1.815 -6.353 1.00 0.00 C ATOM 759 CD1 ILE A 51 3.512 -1.053 -3.599 1.00 0.00 C ATOM 0 H ILE A 51 6.437 -2.068 -7.703 1.00 0.00 H new ATOM 0 HA ILE A 51 5.989 -1.851 -4.731 1.00 0.00 H new ATOM 0 HB ILE A 51 4.630 -0.383 -6.818 1.00 0.00 H new ATOM 0 HG12 ILE A 51 5.025 0.281 -4.384 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.407 0.626 -4.961 1.00 0.00 H new ATOM 0 HG21 ILE A 51 2.244 -1.110 -6.513 1.00 0.00 H new ATOM 0 HG22 ILE A 51 3.228 -2.388 -7.265 1.00 0.00 H new ATOM 0 HG23 ILE A 51 2.800 -2.494 -5.541 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.330 -0.437 -2.718 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.573 -1.495 -3.934 1.00 0.00 H new ATOM 0 HD13 ILE A 51 4.217 -1.845 -3.348 1.00 0.00 H new ATOM 771 N ASP A 52 4.911 -4.044 -4.675 1.00 0.00 N ATOM 772 CA ASP A 52 4.502 -5.466 -4.635 1.00 0.00 C ATOM 773 C ASP A 52 3.962 -5.817 -3.248 1.00 0.00 C ATOM 774 O ASP A 52 2.901 -5.365 -2.864 1.00 0.00 O ATOM 775 CB ASP A 52 5.740 -6.333 -4.935 1.00 0.00 C ATOM 776 CG ASP A 52 5.343 -7.813 -4.914 1.00 0.00 C ATOM 777 OD1 ASP A 52 4.195 -8.063 -4.584 1.00 0.00 O ATOM 778 OD2 ASP A 52 6.211 -8.609 -5.229 1.00 0.00 O ATOM 0 H ASP A 52 4.961 -3.581 -3.768 1.00 0.00 H new ATOM 0 HA ASP A 52 3.720 -5.647 -5.372 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.154 -6.070 -5.908 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.518 -6.143 -4.196 1.00 0.00 H new ATOM 783 N LYS A 53 4.703 -6.613 -2.517 1.00 0.00 N ATOM 784 CA LYS A 53 4.243 -6.997 -1.156 1.00 0.00 C ATOM 785 C LYS A 53 2.745 -7.350 -1.164 1.00 0.00 C ATOM 786 O LYS A 53 2.252 -7.945 -2.100 1.00 0.00 O ATOM 787 CB LYS A 53 4.491 -5.781 -0.210 1.00 0.00 C ATOM 788 CG LYS A 53 4.815 -6.282 1.216 1.00 0.00 C ATOM 789 CD LYS A 53 6.314 -6.606 1.321 1.00 0.00 C ATOM 790 CE LYS A 53 6.561 -7.471 2.560 1.00 0.00 C ATOM 791 NZ LYS A 53 8.010 -7.783 2.696 1.00 0.00 N ATOM 0 H LYS A 53 5.598 -7.008 -2.805 1.00 0.00 H new ATOM 0 HA LYS A 53 4.792 -7.875 -0.815 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.315 -5.177 -0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.610 -5.140 -0.188 1.00 0.00 H new ATOM 0 HG2 LYS A 53 4.545 -5.522 1.949 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.224 -7.169 1.444 1.00 0.00 H new ATOM 0 HD2 LYS A 53 6.648 -7.130 0.425 1.00 0.00 H new ATOM 0 HD3 LYS A 53 6.893 -5.685 1.386 1.00 0.00 H new ATOM 0 HE2 LYS A 53 6.210 -6.950 3.451 1.00 0.00 H new ATOM 0 HE3 LYS A 53 5.989 -8.396 2.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 8.161 -8.370 3.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 8.335 -8.299 1.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 8.548 -6.898 2.789 1.00 0.00 H new ATOM 805 N ASN A 54 2.058 -6.974 -0.117 1.00 0.00 N ATOM 806 CA ASN A 54 0.604 -7.277 -0.050 1.00 0.00 C ATOM 807 C ASN A 54 -0.082 -6.428 1.020 1.00 0.00 C ATOM 808 O ASN A 54 -1.155 -5.901 0.804 1.00 0.00 O ATOM 809 CB ASN A 54 0.412 -8.780 0.287 1.00 0.00 C ATOM 810 CG ASN A 54 1.466 -9.250 1.300 1.00 0.00 C ATOM 811 OD1 ASN A 54 2.226 -8.376 1.888 1.00 0.00 O flip ATOM 812 ND2 ASN A 54 1.602 -10.429 1.561 1.00 0.00 N flip ATOM 0 H ASN A 54 2.440 -6.475 0.686 1.00 0.00 H new ATOM 0 HA ASN A 54 0.155 -7.045 -1.016 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -0.587 -8.942 0.693 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.486 -9.374 -0.624 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.011 -11.124 1.105 1.00 0.00 H new ATOM 0 HD22 ASN A 54 2.308 -10.724 2.236 1.00 0.00 H new ATOM 819 N ARG A 55 0.549 -6.314 2.153 1.00 0.00 N ATOM 820 CA ARG A 55 -0.040 -5.510 3.251 1.00 0.00 C ATOM 821 C ARG A 55 0.257 -4.042 3.065 1.00 0.00 C ATOM 822 O ARG A 55 -0.502 -3.312 2.459 1.00 0.00 O ATOM 823 CB ARG A 55 0.584 -5.986 4.578 1.00 0.00 C ATOM 824 CG ARG A 55 0.056 -7.384 4.905 1.00 0.00 C ATOM 825 CD ARG A 55 0.824 -7.945 6.104 1.00 0.00 C ATOM 826 NE ARG A 55 2.202 -8.310 5.670 1.00 0.00 N ATOM 827 CZ ARG A 55 2.966 -8.998 6.475 1.00 0.00 C ATOM 828 NH1 ARG A 55 2.765 -8.915 7.762 1.00 0.00 N ATOM 829 NH2 ARG A 55 3.906 -9.748 5.967 1.00 0.00 N ATOM 0 H ARG A 55 1.449 -6.745 2.364 1.00 0.00 H new ATOM 0 HA ARG A 55 -1.122 -5.642 3.254 1.00 0.00 H new ATOM 0 HB2 ARG A 55 1.671 -6.004 4.498 1.00 0.00 H new ATOM 0 HB3 ARG A 55 0.335 -5.292 5.381 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -1.010 -7.340 5.129 1.00 0.00 H new ATOM 0 HG3 ARG A 55 0.174 -8.041 4.043 1.00 0.00 H new ATOM 0 HD2 ARG A 55 0.865 -7.206 6.904 1.00 0.00 H new ATOM 0 HD3 ARG A 55 0.311 -8.820 6.504 1.00 0.00 H new ATOM 0 HE ARG A 55 2.545 -8.025 4.753 1.00 0.00 H new ATOM 0 HH11 ARG A 55 2.020 -8.320 8.125 1.00 0.00 H new ATOM 0 HH12 ARG A 55 3.352 -9.446 8.405 1.00 0.00 H new ATOM 0 HH21 ARG A 55 4.034 -9.790 4.956 1.00 0.00 H new ATOM 0 HH22 ARG A 55 4.512 -10.292 6.581 1.00 0.00 H new ATOM 843 N ARG A 56 1.346 -3.652 3.585 1.00 0.00 N ATOM 844 CA ARG A 56 1.755 -2.229 3.474 1.00 0.00 C ATOM 845 C ARG A 56 3.127 -2.007 4.104 1.00 0.00 C ATOM 846 O ARG A 56 3.442 -0.916 4.538 1.00 0.00 O ATOM 847 CB ARG A 56 0.719 -1.374 4.227 1.00 0.00 C ATOM 848 CG ARG A 56 0.399 -2.043 5.569 1.00 0.00 C ATOM 849 CD ARG A 56 -0.393 -1.071 6.453 1.00 0.00 C ATOM 850 NE ARG A 56 0.557 -0.120 7.101 1.00 0.00 N ATOM 851 CZ ARG A 56 1.220 -0.496 8.162 1.00 0.00 C ATOM 852 NH1 ARG A 56 0.591 -1.154 9.097 1.00 0.00 N ATOM 853 NH2 ARG A 56 2.489 -0.202 8.250 1.00 0.00 N ATOM 0 H ARG A 56 1.995 -4.252 4.095 1.00 0.00 H new ATOM 0 HA ARG A 56 1.808 -1.951 2.421 1.00 0.00 H new ATOM 0 HB2 ARG A 56 1.108 -0.369 4.391 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -0.188 -1.271 3.632 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.178 -2.953 5.405 1.00 0.00 H new ATOM 0 HG3 ARG A 56 1.322 -2.336 6.070 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -1.122 -0.525 5.854 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -0.951 -1.621 7.211 1.00 0.00 H new ATOM 0 HE ARG A 56 0.688 0.816 6.718 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -0.401 -1.366 8.992 1.00 0.00 H new ATOM 0 HH12 ARG A 56 1.091 -1.456 9.933 1.00 0.00 H new ATOM 0 HH21 ARG A 56 2.947 0.313 7.498 1.00 0.00 H new ATOM 0 HH22 ARG A 56 3.023 -0.487 9.071 1.00 0.00 H new ATOM 867 N LYS A 57 3.921 -3.048 4.145 1.00 0.00 N ATOM 868 CA LYS A 57 5.285 -2.918 4.747 1.00 0.00 C ATOM 869 C LYS A 57 6.321 -2.583 3.674 1.00 0.00 C ATOM 870 O LYS A 57 7.444 -3.042 3.725 1.00 0.00 O ATOM 871 CB LYS A 57 5.652 -4.267 5.411 1.00 0.00 C ATOM 872 CG LYS A 57 6.718 -4.029 6.499 1.00 0.00 C ATOM 873 CD LYS A 57 6.975 -5.343 7.283 1.00 0.00 C ATOM 874 CE LYS A 57 8.032 -6.189 6.557 1.00 0.00 C ATOM 875 NZ LYS A 57 9.402 -5.701 6.885 1.00 0.00 N ATOM 0 H LYS A 57 3.687 -3.975 3.791 1.00 0.00 H new ATOM 0 HA LYS A 57 5.281 -2.113 5.482 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.764 -4.722 5.850 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.030 -4.963 4.662 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.644 -3.681 6.043 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.385 -3.247 7.182 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.312 -5.113 8.294 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.047 -5.907 7.377 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.932 -7.235 6.847 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.870 -6.140 5.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.106 -6.282 6.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.498 -4.709 6.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.559 -5.770 7.911 1.00 0.00 H new ATOM 889 N SER A 58 5.914 -1.782 2.719 1.00 0.00 N ATOM 890 CA SER A 58 6.845 -1.387 1.618 1.00 0.00 C ATOM 891 C SER A 58 6.709 0.107 1.334 1.00 0.00 C ATOM 892 O SER A 58 6.714 0.910 2.245 1.00 0.00 O ATOM 893 CB SER A 58 6.464 -2.180 0.353 1.00 0.00 C ATOM 894 OG SER A 58 5.134 -1.762 0.067 1.00 0.00 O ATOM 0 H SER A 58 4.977 -1.385 2.655 1.00 0.00 H new ATOM 0 HA SER A 58 7.874 -1.601 1.908 1.00 0.00 H new ATOM 0 HB2 SER A 58 7.138 -1.958 -0.474 1.00 0.00 H new ATOM 0 HB3 SER A 58 6.515 -3.255 0.526 1.00 0.00 H new ATOM 0 HG SER A 58 4.811 -2.224 -0.735 1.00 0.00 H new ATOM 900 N CYS A 59 6.593 0.461 0.076 1.00 0.00 N ATOM 901 CA CYS A 59 6.456 1.905 -0.272 1.00 0.00 C ATOM 902 C CYS A 59 4.981 2.285 -0.383 1.00 0.00 C ATOM 903 O CYS A 59 4.316 1.972 -1.351 1.00 0.00 O ATOM 904 CB CYS A 59 7.175 2.154 -1.610 1.00 0.00 C ATOM 905 SG CYS A 59 7.793 3.826 -1.888 1.00 0.00 S ATOM 0 H CYS A 59 6.588 -0.183 -0.715 1.00 0.00 H new ATOM 0 HA CYS A 59 6.904 2.519 0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.015 1.463 -1.680 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.488 1.904 -2.419 1.00 0.00 H new ATOM 910 N GLN A 60 4.515 2.960 0.624 1.00 0.00 N ATOM 911 CA GLN A 60 3.099 3.389 0.648 1.00 0.00 C ATOM 912 C GLN A 60 2.770 4.422 -0.422 1.00 0.00 C ATOM 913 O GLN A 60 1.654 4.476 -0.893 1.00 0.00 O ATOM 914 CB GLN A 60 2.839 4.029 2.023 1.00 0.00 C ATOM 915 CG GLN A 60 2.808 2.937 3.092 1.00 0.00 C ATOM 916 CD GLN A 60 2.339 3.544 4.418 1.00 0.00 C ATOM 917 OE1 GLN A 60 2.906 4.498 4.912 1.00 0.00 O ATOM 918 NE2 GLN A 60 1.309 3.024 5.023 1.00 0.00 N ATOM 0 H GLN A 60 5.062 3.235 1.440 1.00 0.00 H new ATOM 0 HA GLN A 60 2.477 2.514 0.458 1.00 0.00 H new ATOM 0 HB2 GLN A 60 3.619 4.756 2.252 1.00 0.00 H new ATOM 0 HB3 GLN A 60 1.893 4.570 2.012 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.137 2.133 2.789 1.00 0.00 H new ATOM 0 HG3 GLN A 60 3.799 2.498 3.209 1.00 0.00 H new ATOM 0 HE21 GLN A 60 0.828 2.223 4.614 1.00 0.00 H new ATOM 0 HE22 GLN A 60 0.983 3.418 5.906 1.00 0.00 H new ATOM 927 N ALA A 61 3.727 5.221 -0.808 1.00 0.00 N ATOM 928 CA ALA A 61 3.412 6.246 -1.855 1.00 0.00 C ATOM 929 C ALA A 61 3.333 5.665 -3.246 1.00 0.00 C ATOM 930 O ALA A 61 2.572 6.145 -4.061 1.00 0.00 O ATOM 931 CB ALA A 61 4.445 7.377 -1.793 1.00 0.00 C ATOM 0 H ALA A 61 4.686 5.215 -0.460 1.00 0.00 H new ATOM 0 HA ALA A 61 2.420 6.641 -1.637 1.00 0.00 H new ATOM 0 HB1 ALA A 61 4.215 8.122 -2.555 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.415 7.844 -0.808 1.00 0.00 H new ATOM 0 HB3 ALA A 61 5.441 6.971 -1.972 1.00 0.00 H new ATOM 937 N CYS A 62 4.096 4.660 -3.526 1.00 0.00 N ATOM 938 CA CYS A 62 4.009 4.093 -4.886 1.00 0.00 C ATOM 939 C CYS A 62 2.737 3.284 -4.975 1.00 0.00 C ATOM 940 O CYS A 62 2.126 3.226 -6.001 1.00 0.00 O ATOM 941 CB CYS A 62 5.235 3.194 -5.151 1.00 0.00 C ATOM 942 SG CYS A 62 6.768 4.011 -5.669 1.00 0.00 S ATOM 0 H CYS A 62 4.760 4.215 -2.892 1.00 0.00 H new ATOM 0 HA CYS A 62 3.997 4.887 -5.633 1.00 0.00 H new ATOM 0 HB2 CYS A 62 5.444 2.631 -4.241 1.00 0.00 H new ATOM 0 HB3 CYS A 62 4.963 2.470 -5.919 1.00 0.00 H new ATOM 947 N ARG A 63 2.349 2.670 -3.881 1.00 0.00 N ATOM 948 CA ARG A 63 1.106 1.875 -3.927 1.00 0.00 C ATOM 949 C ARG A 63 -0.018 2.792 -4.299 1.00 0.00 C ATOM 950 O ARG A 63 -0.703 2.573 -5.262 1.00 0.00 O ATOM 951 CB ARG A 63 0.845 1.266 -2.527 1.00 0.00 C ATOM 952 CG ARG A 63 -0.583 0.663 -2.454 1.00 0.00 C ATOM 953 CD ARG A 63 -0.797 -0.356 -3.596 1.00 0.00 C ATOM 954 NE ARG A 63 -1.380 0.345 -4.780 1.00 0.00 N ATOM 955 CZ ARG A 63 -1.217 -0.162 -5.979 1.00 0.00 C ATOM 956 NH1 ARG A 63 -0.013 -0.378 -6.413 1.00 0.00 N ATOM 957 NH2 ARG A 63 -2.270 -0.450 -6.693 1.00 0.00 N ATOM 0 H ARG A 63 2.834 2.690 -2.984 1.00 0.00 H new ATOM 0 HA ARG A 63 1.188 1.070 -4.657 1.00 0.00 H new ATOM 0 HB2 ARG A 63 1.584 0.493 -2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 63 0.961 2.034 -1.762 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.730 0.175 -1.490 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -1.325 1.459 -2.524 1.00 0.00 H new ATOM 0 HD2 ARG A 63 0.151 -0.822 -3.865 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -1.463 -1.154 -3.267 1.00 0.00 H new ATOM 0 HE ARG A 63 -1.902 1.213 -4.657 1.00 0.00 H new ATOM 0 HH11 ARG A 63 0.789 -0.154 -5.824 1.00 0.00 H new ATOM 0 HH12 ARG A 63 0.131 -0.772 -7.343 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -3.203 -0.280 -6.317 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -2.160 -0.845 -7.627 1.00 0.00 H new ATOM 971 N LEU A 64 -0.183 3.823 -3.530 1.00 0.00 N ATOM 972 CA LEU A 64 -1.263 4.775 -3.830 1.00 0.00 C ATOM 973 C LEU A 64 -1.232 5.173 -5.293 1.00 0.00 C ATOM 974 O LEU A 64 -2.173 4.969 -6.030 1.00 0.00 O ATOM 975 CB LEU A 64 -1.023 6.055 -3.019 1.00 0.00 C ATOM 976 CG LEU A 64 -2.176 7.062 -3.264 1.00 0.00 C ATOM 977 CD1 LEU A 64 -3.525 6.432 -2.800 1.00 0.00 C ATOM 978 CD2 LEU A 64 -1.885 8.374 -2.464 1.00 0.00 C ATOM 0 H LEU A 64 0.384 4.043 -2.711 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.216 4.305 -3.587 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.957 5.816 -1.958 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.071 6.503 -3.304 1.00 0.00 H new ATOM 0 HG LEU A 64 -2.247 7.298 -4.326 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.336 7.140 -2.972 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.714 5.520 -3.365 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -3.470 6.195 -1.737 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.691 9.088 -2.631 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.818 8.144 -1.401 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.943 8.805 -2.802 1.00 0.00 H new ATOM 990 N ARG A 65 -0.139 5.755 -5.671 1.00 0.00 N ATOM 991 CA ARG A 65 0.010 6.188 -7.064 1.00 0.00 C ATOM 992 C ARG A 65 -0.294 5.051 -8.010 1.00 0.00 C ATOM 993 O ARG A 65 -1.058 5.211 -8.941 1.00 0.00 O ATOM 994 CB ARG A 65 1.480 6.657 -7.252 1.00 0.00 C ATOM 995 CG ARG A 65 1.687 7.212 -8.686 1.00 0.00 C ATOM 996 CD ARG A 65 0.996 8.602 -8.836 1.00 0.00 C ATOM 997 NE ARG A 65 -0.025 8.514 -9.917 1.00 0.00 N ATOM 998 CZ ARG A 65 -0.689 9.585 -10.257 1.00 0.00 C ATOM 999 NH1 ARG A 65 -0.967 10.472 -9.342 1.00 0.00 N ATOM 1000 NH2 ARG A 65 -1.051 9.734 -11.502 1.00 0.00 N ATOM 0 H ARG A 65 0.659 5.948 -5.066 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.687 6.997 -7.284 1.00 0.00 H new ATOM 0 HB2 ARG A 65 1.720 7.426 -6.518 1.00 0.00 H new ATOM 0 HB3 ARG A 65 2.160 5.824 -7.075 1.00 0.00 H new ATOM 0 HG2 ARG A 65 2.752 7.304 -8.897 1.00 0.00 H new ATOM 0 HG3 ARG A 65 1.277 6.514 -9.416 1.00 0.00 H new ATOM 0 HD2 ARG A 65 0.527 8.894 -7.896 1.00 0.00 H new ATOM 0 HD3 ARG A 65 1.734 9.367 -9.075 1.00 0.00 H new ATOM 0 HE ARG A 65 -0.203 7.626 -10.387 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -0.666 10.323 -8.379 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -1.485 11.315 -9.590 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -0.814 9.020 -12.191 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -1.571 10.565 -11.786 1.00 0.00 H new ATOM 1014 N LYS A 66 0.296 3.917 -7.777 1.00 0.00 N ATOM 1015 CA LYS A 66 0.013 2.805 -8.682 1.00 0.00 C ATOM 1016 C LYS A 66 -1.449 2.447 -8.559 1.00 0.00 C ATOM 1017 O LYS A 66 -2.046 1.997 -9.504 1.00 0.00 O ATOM 1018 CB LYS A 66 0.895 1.567 -8.313 1.00 0.00 C ATOM 1019 CG LYS A 66 2.197 1.580 -9.145 1.00 0.00 C ATOM 1020 CD LYS A 66 3.085 2.749 -8.712 1.00 0.00 C ATOM 1021 CE LYS A 66 4.201 2.936 -9.740 1.00 0.00 C ATOM 1022 NZ LYS A 66 3.629 3.207 -11.089 1.00 0.00 N ATOM 0 H LYS A 66 0.946 3.725 -7.014 1.00 0.00 H new ATOM 0 HA LYS A 66 0.243 3.098 -9.706 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.133 1.584 -7.249 1.00 0.00 H new ATOM 0 HB3 LYS A 66 0.342 0.647 -8.502 1.00 0.00 H new ATOM 0 HG2 LYS A 66 2.731 0.639 -9.014 1.00 0.00 H new ATOM 0 HG3 LYS A 66 1.960 1.667 -10.205 1.00 0.00 H new ATOM 0 HD2 LYS A 66 2.493 3.661 -8.629 1.00 0.00 H new ATOM 0 HD3 LYS A 66 3.510 2.554 -7.727 1.00 0.00 H new ATOM 0 HE2 LYS A 66 4.846 3.762 -9.439 1.00 0.00 H new ATOM 0 HE3 LYS A 66 4.824 2.042 -9.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 4.301 3.776 -11.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 3.452 2.307 -11.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 2.735 3.728 -10.989 1.00 0.00 H new ATOM 1036 N CYS A 67 -2.025 2.692 -7.390 1.00 0.00 N ATOM 1037 CA CYS A 67 -3.442 2.358 -7.231 1.00 0.00 C ATOM 1038 C CYS A 67 -4.265 3.292 -8.073 1.00 0.00 C ATOM 1039 O CYS A 67 -5.325 2.956 -8.507 1.00 0.00 O ATOM 1040 CB CYS A 67 -3.822 2.483 -5.748 1.00 0.00 C ATOM 1041 SG CYS A 67 -4.172 0.945 -4.876 1.00 0.00 S ATOM 0 H CYS A 67 -1.567 3.099 -6.575 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.632 1.335 -7.557 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.010 2.992 -5.229 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.700 3.125 -5.674 1.00 0.00 H new ATOM 0 HG CYS A 67 -3.758 1.039 -3.647 1.00 0.00 H new ATOM 1047 N TYR A 68 -3.794 4.481 -8.245 1.00 0.00 N ATOM 1048 CA TYR A 68 -4.575 5.416 -9.076 1.00 0.00 C ATOM 1049 C TYR A 68 -4.275 5.084 -10.524 1.00 0.00 C ATOM 1050 O TYR A 68 -5.078 5.317 -11.406 1.00 0.00 O ATOM 1051 CB TYR A 68 -4.113 6.865 -8.786 1.00 0.00 C ATOM 1052 CG TYR A 68 -4.626 7.398 -7.407 1.00 0.00 C ATOM 1053 CD1 TYR A 68 -5.955 7.225 -6.995 1.00 0.00 C ATOM 1054 CD2 TYR A 68 -3.786 8.175 -6.608 1.00 0.00 C ATOM 1055 CE1 TYR A 68 -6.421 7.817 -5.846 1.00 0.00 C ATOM 1056 CE2 TYR A 68 -4.277 8.778 -5.448 1.00 0.00 C ATOM 1057 CZ TYR A 68 -5.595 8.595 -5.066 1.00 0.00 C ATOM 1058 OH TYR A 68 -6.079 9.182 -3.918 1.00 0.00 O ATOM 0 H TYR A 68 -2.922 4.842 -7.857 1.00 0.00 H new ATOM 0 HA TYR A 68 -5.641 5.330 -8.863 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -3.024 6.905 -8.804 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -4.469 7.521 -9.580 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.622 6.618 -7.589 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.752 8.311 -6.888 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -7.449 7.670 -5.551 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.624 9.391 -4.845 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.330 9.437 -3.340 1.00 0.00 H new ATOM 1068 N GLU A 69 -3.106 4.539 -10.735 1.00 0.00 N ATOM 1069 CA GLU A 69 -2.707 4.167 -12.108 1.00 0.00 C ATOM 1070 C GLU A 69 -3.493 2.960 -12.542 1.00 0.00 C ATOM 1071 O GLU A 69 -3.704 2.717 -13.714 1.00 0.00 O ATOM 1072 CB GLU A 69 -1.199 3.836 -12.100 1.00 0.00 C ATOM 1073 CG GLU A 69 -0.605 4.095 -13.488 1.00 0.00 C ATOM 1074 CD GLU A 69 0.866 3.674 -13.495 1.00 0.00 C ATOM 1075 OE1 GLU A 69 1.092 2.495 -13.272 1.00 0.00 O ATOM 1076 OE2 GLU A 69 1.680 4.553 -13.721 1.00 0.00 O ATOM 0 H GLU A 69 -2.416 4.339 -10.011 1.00 0.00 H new ATOM 0 HA GLU A 69 -2.904 4.986 -12.800 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -0.687 4.446 -11.355 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -1.047 2.794 -11.818 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -1.159 3.537 -14.243 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -0.694 5.151 -13.743 1.00 0.00 H new ATOM 1083 N VAL A 70 -3.903 2.235 -11.574 1.00 0.00 N ATOM 1084 CA VAL A 70 -4.698 1.008 -11.845 1.00 0.00 C ATOM 1085 C VAL A 70 -5.911 1.411 -12.621 1.00 0.00 C ATOM 1086 O VAL A 70 -6.213 0.902 -13.682 1.00 0.00 O ATOM 1087 CB VAL A 70 -5.183 0.413 -10.465 1.00 0.00 C ATOM 1088 CG1 VAL A 70 -6.485 -0.407 -10.644 1.00 0.00 C ATOM 1089 CG2 VAL A 70 -4.124 -0.489 -9.832 1.00 0.00 C ATOM 0 H VAL A 70 -3.728 2.429 -10.588 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.103 0.277 -12.392 1.00 0.00 H new ATOM 0 HB VAL A 70 -5.365 1.263 -9.807 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -6.799 -0.806 -9.680 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -7.269 0.237 -11.043 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -6.305 -1.230 -11.336 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -4.497 -0.878 -8.884 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -3.904 -1.319 -10.504 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -3.215 0.086 -9.656 1.00 0.00 H new ATOM 1099 N GLY A 71 -6.566 2.336 -12.042 1.00 0.00 N ATOM 1100 CA GLY A 71 -7.818 2.899 -12.626 1.00 0.00 C ATOM 1101 C GLY A 71 -8.987 2.538 -11.708 1.00 0.00 C ATOM 1102 O GLY A 71 -10.004 2.048 -12.157 1.00 0.00 O ATOM 0 H GLY A 71 -6.292 2.755 -11.153 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.736 3.981 -12.727 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.984 2.498 -13.626 1.00 0.00 H new ATOM 1106 N MET A 72 -8.813 2.790 -10.419 1.00 0.00 N ATOM 1107 CA MET A 72 -9.920 2.462 -9.433 1.00 0.00 C ATOM 1108 C MET A 72 -10.663 3.688 -9.047 1.00 0.00 C ATOM 1109 O MET A 72 -11.815 3.879 -9.376 1.00 0.00 O ATOM 1110 CB MET A 72 -9.300 1.860 -8.095 1.00 0.00 C ATOM 1111 CG MET A 72 -7.803 2.107 -8.077 1.00 0.00 C ATOM 1112 SD MET A 72 -6.927 1.901 -6.514 1.00 0.00 S ATOM 1113 CE MET A 72 -7.642 0.313 -6.088 1.00 0.00 C ATOM 0 H MET A 72 -7.972 3.200 -10.012 1.00 0.00 H new ATOM 0 HA MET A 72 -10.585 1.747 -9.918 1.00 0.00 H new ATOM 0 HB2 MET A 72 -9.766 2.322 -7.225 1.00 0.00 H new ATOM 0 HB3 MET A 72 -9.504 0.791 -8.036 1.00 0.00 H new ATOM 0 HG2 MET A 72 -7.346 1.438 -8.806 1.00 0.00 H new ATOM 0 HG3 MET A 72 -7.629 3.125 -8.425 1.00 0.00 H new ATOM 0 HE1 MET A 72 -7.238 -0.024 -5.133 1.00 0.00 H new ATOM 0 HE2 MET A 72 -8.725 0.411 -6.010 1.00 0.00 H new ATOM 0 HE3 MET A 72 -7.398 -0.415 -6.862 1.00 0.00 H new ATOM 1123 N MET A 73 -9.965 4.475 -8.347 1.00 0.00 N ATOM 1124 CA MET A 73 -10.515 5.735 -7.861 1.00 0.00 C ATOM 1125 C MET A 73 -11.660 5.422 -6.954 1.00 0.00 C ATOM 1126 O MET A 73 -12.625 4.807 -7.357 1.00 0.00 O ATOM 1127 CB MET A 73 -11.002 6.602 -9.020 1.00 0.00 C ATOM 1128 CG MET A 73 -9.920 6.661 -10.101 1.00 0.00 C ATOM 1129 SD MET A 73 -10.201 7.778 -11.498 1.00 0.00 S ATOM 1130 CE MET A 73 -9.752 9.314 -10.654 1.00 0.00 C ATOM 0 H MET A 73 -8.998 4.299 -8.076 1.00 0.00 H new ATOM 0 HA MET A 73 -9.740 6.288 -7.330 1.00 0.00 H new ATOM 0 HB2 MET A 73 -11.923 6.191 -9.434 1.00 0.00 H new ATOM 0 HB3 MET A 73 -11.232 7.607 -8.665 1.00 0.00 H new ATOM 0 HG2 MET A 73 -8.982 6.947 -9.624 1.00 0.00 H new ATOM 0 HG3 MET A 73 -9.783 5.654 -10.496 1.00 0.00 H new ATOM 0 HE1 MET A 73 -9.855 10.152 -11.344 1.00 0.00 H new ATOM 0 HE2 MET A 73 -10.411 9.465 -9.799 1.00 0.00 H new ATOM 0 HE3 MET A 73 -8.720 9.252 -10.310 1.00 0.00 H new ATOM 1140 N LYS A 74 -11.519 5.831 -5.740 1.00 0.00 N ATOM 1141 CA LYS A 74 -12.580 5.582 -4.739 1.00 0.00 C ATOM 1142 C LYS A 74 -13.989 5.644 -5.351 1.00 0.00 C ATOM 1143 O LYS A 74 -14.901 4.995 -4.880 1.00 0.00 O ATOM 1144 CB LYS A 74 -12.467 6.647 -3.629 1.00 0.00 C ATOM 1145 CG LYS A 74 -13.675 6.544 -2.682 1.00 0.00 C ATOM 1146 CD LYS A 74 -13.376 7.315 -1.392 1.00 0.00 C ATOM 1147 CE LYS A 74 -13.005 8.757 -1.743 1.00 0.00 C ATOM 1148 NZ LYS A 74 -13.902 9.282 -2.812 1.00 0.00 N ATOM 0 H LYS A 74 -10.704 6.335 -5.389 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.439 4.577 -4.342 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -11.542 6.506 -3.070 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -12.424 7.643 -4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -14.565 6.950 -3.164 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -13.885 5.499 -2.454 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -14.246 7.300 -0.735 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -12.559 6.838 -0.850 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -13.082 9.385 -0.855 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -11.968 8.801 -2.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -13.944 10.319 -2.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -13.532 9.004 -3.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -14.857 8.889 -2.688 1.00 0.00 H new ATOM 1162 N GLY A 75 -14.134 6.422 -6.388 1.00 0.00 N ATOM 1163 CA GLY A 75 -15.470 6.532 -7.036 1.00 0.00 C ATOM 1164 C GLY A 75 -15.500 7.715 -8.004 1.00 0.00 C ATOM 1165 O GLY A 75 -14.644 7.724 -8.872 1.00 0.00 O ATOM 1166 OXT GLY A 75 -16.377 8.543 -7.820 1.00 0.00 O ATOM 0 H GLY A 75 -13.393 6.981 -6.811 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -15.698 5.610 -7.572 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -16.240 6.657 -6.275 1.00 0.00 H new TER 1170 GLY A 75 HETATM 1171 ZN ZN A 98 -3.159 -4.770 -4.669 1.00 0.00 ZN HETATM 1172 ZN ZN A 99 8.223 4.637 -3.997 1.00 0.00 ZN