USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 445 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 35 HIS HD1 : A 35 HIS ND1 : A 64 ZNZN :(H bumps) USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 174:sc= 0 (180deg=-0.0342) USER MOD Single : A 2 SER OG : rot -170:sc= -0.852 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0612 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.0139 X(o=-0.014,f=-0.39) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.257 K(o=-0.26,f=-2.3!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 36 GLN : amide:sc= -2.84! C(o=-2.8!,f=-4.9!) USER MOD Single : A 39 TYR OH : rot 30:sc= 0.0136 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc=-0.00828 K(o=-0.0083,f=-1.3) USER MOD Single : A 53 HIS : no HD1:sc=-0.00175 X(o=-0.0017,f=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -5.553 8.308 8.646 1.00 9.95 N ATOM 2 CA GLN A 1 -4.719 8.535 9.860 1.00 9.43 C ATOM 3 C GLN A 1 -3.741 9.701 9.662 1.00 8.37 C ATOM 4 O GLN A 1 -2.586 9.635 10.086 1.00 8.33 O ATOM 5 CB GLN A 1 -3.951 7.241 10.175 1.00 10.05 C ATOM 6 CG GLN A 1 -4.119 6.764 11.609 1.00 10.75 C ATOM 7 CD GLN A 1 -4.643 5.342 11.697 1.00 11.47 C ATOM 8 OE1 GLN A 1 -3.885 4.402 11.931 1.00 11.85 O ATOM 9 NE2 GLN A 1 -5.949 5.177 11.509 1.00 11.87 N ATOM 0 H1 GLN A 1 -6.129 7.452 8.776 1.00 9.95 H new ATOM 0 H2 GLN A 1 -6.177 9.126 8.496 1.00 9.95 H new ATOM 0 H3 GLN A 1 -4.935 8.187 7.818 1.00 9.95 H new ATOM 0 HA GLN A 1 -5.370 8.799 10.693 1.00 9.43 H new ATOM 0 HB2 GLN A 1 -4.287 6.455 9.498 1.00 10.05 H new ATOM 0 HB3 GLN A 1 -2.891 7.400 9.976 1.00 10.05 H new ATOM 0 HG2 GLN A 1 -3.160 6.825 12.123 1.00 10.75 H new ATOM 0 HG3 GLN A 1 -4.804 7.432 12.132 1.00 10.75 H new ATOM 0 HE21 GLN A 1 -6.543 5.984 11.317 1.00 11.87 H new ATOM 0 HE22 GLN A 1 -6.357 4.243 11.557 1.00 11.87 H new ATOM 18 N SER A 2 -4.213 10.770 9.015 1.00 7.75 N ATOM 19 CA SER A 2 -3.383 11.949 8.763 1.00 6.89 C ATOM 20 C SER A 2 -4.241 13.209 8.638 1.00 6.25 C ATOM 21 O SER A 2 -5.470 13.138 8.690 1.00 6.38 O ATOM 22 CB SER A 2 -2.553 11.750 7.489 1.00 6.75 C ATOM 23 OG SER A 2 -3.324 11.146 6.463 1.00 7.08 O ATOM 0 H SER A 2 -5.165 10.842 8.657 1.00 7.75 H new ATOM 0 HA SER A 2 -2.711 12.077 9.611 1.00 6.89 H new ATOM 0 HB2 SER A 2 -2.175 12.712 7.144 1.00 6.75 H new ATOM 0 HB3 SER A 2 -1.686 11.127 7.710 1.00 6.75 H new ATOM 0 HG SER A 2 -2.737 10.887 5.722 1.00 7.08 H new ATOM 29 N LEU A 3 -3.586 14.360 8.472 1.00 5.91 N ATOM 30 CA LEU A 3 -4.292 15.635 8.338 1.00 5.70 C ATOM 31 C LEU A 3 -4.738 15.869 6.892 1.00 4.82 C ATOM 32 O LEU A 3 -5.909 16.150 6.635 1.00 5.19 O ATOM 33 CB LEU A 3 -3.401 16.793 8.809 1.00 6.47 C ATOM 34 CG LEU A 3 -3.582 17.195 10.277 1.00 7.40 C ATOM 35 CD1 LEU A 3 -2.436 16.664 11.126 1.00 8.18 C ATOM 36 CD2 LEU A 3 -3.687 18.709 10.404 1.00 7.98 C ATOM 0 H LEU A 3 -2.570 14.435 8.427 1.00 5.91 H new ATOM 0 HA LEU A 3 -5.181 15.594 8.967 1.00 5.70 H new ATOM 0 HB2 LEU A 3 -2.359 16.517 8.649 1.00 6.47 H new ATOM 0 HB3 LEU A 3 -3.600 17.663 8.183 1.00 6.47 H new ATOM 0 HG LEU A 3 -4.509 16.753 10.643 1.00 7.40 H new ATOM 0 HD11 LEU A 3 -2.584 16.961 12.164 1.00 8.18 H new ATOM 0 HD12 LEU A 3 -2.408 15.576 11.060 1.00 8.18 H new ATOM 0 HD13 LEU A 3 -1.494 17.074 10.763 1.00 8.18 H new ATOM 0 HD21 LEU A 3 -3.815 18.978 11.452 1.00 7.98 H new ATOM 0 HD22 LEU A 3 -2.777 19.170 10.020 1.00 7.98 H new ATOM 0 HD23 LEU A 3 -4.544 19.064 9.831 1.00 7.98 H new ATOM 48 N ILE A 4 -3.796 15.749 5.956 1.00 3.99 N ATOM 49 CA ILE A 4 -4.089 15.941 4.535 1.00 3.40 C ATOM 50 C ILE A 4 -4.742 14.696 3.923 1.00 2.92 C ATOM 51 O ILE A 4 -5.537 14.803 2.987 1.00 3.39 O ATOM 52 CB ILE A 4 -2.812 16.298 3.735 1.00 3.32 C ATOM 53 CG1 ILE A 4 -3.164 16.625 2.283 1.00 3.06 C ATOM 54 CG2 ILE A 4 -1.797 15.161 3.794 1.00 3.49 C ATOM 55 CD1 ILE A 4 -2.142 17.503 1.595 1.00 3.12 C ATOM 0 H ILE A 4 -2.823 15.520 6.156 1.00 3.99 H new ATOM 0 HA ILE A 4 -4.789 16.774 4.470 1.00 3.40 H new ATOM 0 HB ILE A 4 -2.362 17.180 4.191 1.00 3.32 H new ATOM 0 HG12 ILE A 4 -3.266 15.695 1.724 1.00 3.06 H new ATOM 0 HG13 ILE A 4 -4.134 17.121 2.256 1.00 3.06 H new ATOM 0 HG21 ILE A 4 -0.909 15.436 3.225 1.00 3.49 H new ATOM 0 HG22 ILE A 4 -1.519 14.974 4.831 1.00 3.49 H new ATOM 0 HG23 ILE A 4 -2.236 14.259 3.368 1.00 3.49 H new ATOM 0 HD11 ILE A 4 -2.458 17.693 0.569 1.00 3.12 H new ATOM 0 HD12 ILE A 4 -2.056 18.449 2.130 1.00 3.12 H new ATOM 0 HD13 ILE A 4 -1.175 17.000 1.590 1.00 3.12 H new ATOM 67 N ASP A 5 -4.397 13.520 4.457 1.00 2.57 N ATOM 68 CA ASP A 5 -4.943 12.253 3.968 1.00 2.62 C ATOM 69 C ASP A 5 -4.544 12.002 2.515 1.00 2.12 C ATOM 70 O ASP A 5 -5.388 11.976 1.616 1.00 2.65 O ATOM 71 CB ASP A 5 -6.473 12.233 4.118 1.00 3.35 C ATOM 72 CG ASP A 5 -7.009 10.900 4.623 1.00 4.28 C ATOM 73 OD1 ASP A 5 -6.199 9.983 4.890 1.00 4.80 O ATOM 74 OD2 ASP A 5 -8.242 10.776 4.756 1.00 4.85 O ATOM 0 H ASP A 5 -3.740 13.421 5.231 1.00 2.57 H new ATOM 0 HA ASP A 5 -4.522 11.450 4.574 1.00 2.62 H new ATOM 0 HB2 ASP A 5 -6.774 13.023 4.806 1.00 3.35 H new ATOM 0 HB3 ASP A 5 -6.929 12.459 3.154 1.00 3.35 H new ATOM 79 N GLU A 6 -3.243 11.816 2.293 1.00 1.83 N ATOM 80 CA GLU A 6 -2.719 11.566 0.956 1.00 2.10 C ATOM 81 C GLU A 6 -2.815 10.083 0.605 1.00 2.06 C ATOM 82 O GLU A 6 -2.537 9.221 1.440 1.00 2.67 O ATOM 83 CB GLU A 6 -1.267 12.036 0.863 1.00 2.65 C ATOM 84 CG GLU A 6 -1.126 13.459 0.351 1.00 3.30 C ATOM 85 CD GLU A 6 0.239 13.727 -0.251 1.00 3.84 C ATOM 86 OE1 GLU A 6 0.490 13.259 -1.382 1.00 4.23 O ATOM 87 OE2 GLU A 6 1.056 14.403 0.410 1.00 4.31 O ATOM 0 H GLU A 6 -2.533 11.834 3.026 1.00 1.83 H new ATOM 0 HA GLU A 6 -3.321 12.128 0.241 1.00 2.10 H new ATOM 0 HB2 GLU A 6 -0.806 11.965 1.848 1.00 2.65 H new ATOM 0 HB3 GLU A 6 -0.717 11.364 0.204 1.00 2.65 H new ATOM 0 HG2 GLU A 6 -1.894 13.650 -0.399 1.00 3.30 H new ATOM 0 HG3 GLU A 6 -1.301 14.156 1.171 1.00 3.30 H new ATOM 94 N ASP A 7 -3.216 9.799 -0.635 1.00 1.91 N ATOM 95 CA ASP A 7 -3.362 8.424 -1.114 1.00 1.97 C ATOM 96 C ASP A 7 -4.319 7.623 -0.224 1.00 1.69 C ATOM 97 O ASP A 7 -4.049 6.471 0.111 1.00 2.08 O ATOM 98 CB ASP A 7 -1.998 7.727 -1.172 1.00 2.51 C ATOM 99 CG ASP A 7 -1.199 8.106 -2.405 1.00 3.25 C ATOM 100 OD1 ASP A 7 -1.705 7.898 -3.529 1.00 3.71 O ATOM 101 OD2 ASP A 7 -0.068 8.608 -2.246 1.00 3.81 O ATOM 0 H ASP A 7 -3.447 10.509 -1.330 1.00 1.91 H new ATOM 0 HA ASP A 7 -3.784 8.467 -2.118 1.00 1.97 H new ATOM 0 HB2 ASP A 7 -1.426 7.983 -0.280 1.00 2.51 H new ATOM 0 HB3 ASP A 7 -2.145 6.647 -1.157 1.00 2.51 H new ATOM 106 N ALA A 8 -5.439 8.237 0.154 1.00 1.36 N ATOM 107 CA ALA A 8 -6.425 7.572 1.004 1.00 1.52 C ATOM 108 C ALA A 8 -7.516 6.883 0.172 1.00 1.56 C ATOM 109 O ALA A 8 -8.675 6.806 0.590 1.00 1.92 O ATOM 110 CB ALA A 8 -7.033 8.576 1.976 1.00 1.86 C ATOM 0 H ALA A 8 -5.686 9.190 -0.114 1.00 1.36 H new ATOM 0 HA ALA A 8 -5.916 6.794 1.572 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -7.767 8.074 2.606 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -6.247 8.999 2.601 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -7.521 9.374 1.417 1.00 1.86 H new ATOM 116 N VAL A 9 -7.136 6.374 -1.002 1.00 1.42 N ATOM 117 CA VAL A 9 -8.070 5.685 -1.888 1.00 1.48 C ATOM 118 C VAL A 9 -7.358 4.572 -2.658 1.00 1.38 C ATOM 119 O VAL A 9 -6.327 4.810 -3.291 1.00 1.50 O ATOM 120 CB VAL A 9 -8.732 6.653 -2.896 1.00 1.67 C ATOM 121 CG1 VAL A 9 -9.739 7.554 -2.196 1.00 1.87 C ATOM 122 CG2 VAL A 9 -7.682 7.483 -3.627 1.00 1.71 C ATOM 0 H VAL A 9 -6.183 6.428 -1.360 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.850 5.259 -1.256 1.00 1.48 H new ATOM 0 HB VAL A 9 -9.264 6.056 -3.636 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -10.193 8.227 -2.924 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -10.514 6.943 -1.734 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -9.232 8.138 -1.428 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -8.174 8.155 -4.330 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -7.112 8.067 -2.904 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -7.008 6.821 -4.170 1.00 1.71 H new ATOM 132 N CYS A 10 -7.906 3.358 -2.590 1.00 1.22 N ATOM 133 CA CYS A 10 -7.323 2.204 -3.272 1.00 1.15 C ATOM 134 C CYS A 10 -7.190 2.458 -4.776 1.00 1.28 C ATOM 135 O CYS A 10 -7.881 3.308 -5.334 1.00 1.45 O ATOM 136 CB CYS A 10 -8.171 0.960 -3.002 1.00 1.07 C ATOM 137 SG CYS A 10 -7.724 -0.496 -4.003 1.00 1.15 S ATOM 0 H CYS A 10 -8.756 3.149 -2.067 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.320 2.039 -2.879 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -8.084 0.700 -1.947 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.218 1.203 -3.186 1.00 1.07 H new ATOM 142 N SER A 11 -6.282 1.726 -5.420 1.00 1.24 N ATOM 143 CA SER A 11 -6.038 1.881 -6.856 1.00 1.40 C ATOM 144 C SER A 11 -6.657 0.742 -7.675 1.00 1.40 C ATOM 145 O SER A 11 -7.038 0.949 -8.828 1.00 1.56 O ATOM 146 CB SER A 11 -4.534 1.953 -7.135 1.00 1.47 C ATOM 147 OG SER A 11 -3.836 2.551 -6.056 1.00 1.98 O ATOM 0 H SER A 11 -5.701 1.018 -4.970 1.00 1.24 H new ATOM 0 HA SER A 11 -6.516 2.811 -7.162 1.00 1.40 H new ATOM 0 HB2 SER A 11 -4.146 0.949 -7.309 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.358 2.525 -8.046 1.00 1.47 H new ATOM 0 HG SER A 11 -2.878 2.581 -6.263 1.00 1.98 H new ATOM 153 N ILE A 12 -6.749 -0.456 -7.089 1.00 1.28 N ATOM 154 CA ILE A 12 -7.313 -1.604 -7.793 1.00 1.31 C ATOM 155 C ILE A 12 -8.826 -1.471 -7.954 1.00 1.40 C ATOM 156 O ILE A 12 -9.385 -1.865 -8.978 1.00 1.61 O ATOM 157 CB ILE A 12 -6.997 -2.930 -7.054 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.547 -3.355 -7.312 1.00 1.22 C ATOM 159 CG2 ILE A 12 -7.958 -4.034 -7.485 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.604 -3.012 -6.178 1.00 1.25 C ATOM 0 H ILE A 12 -6.442 -0.652 -6.136 1.00 1.28 H new ATOM 0 HA ILE A 12 -6.850 -1.625 -8.780 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.126 -2.762 -5.985 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.518 -4.431 -7.485 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.194 -2.876 -8.225 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -7.717 -4.954 -6.953 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -8.981 -3.738 -7.252 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -7.864 -4.200 -8.558 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.596 -3.342 -6.430 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -4.603 -1.934 -6.019 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -4.933 -3.513 -5.267 1.00 1.25 H new ATOM 172 N CYS A 13 -9.484 -0.944 -6.924 1.00 1.32 N ATOM 173 CA CYS A 13 -10.934 -0.791 -6.937 1.00 1.45 C ATOM 174 C CYS A 13 -11.383 0.658 -6.696 1.00 1.60 C ATOM 175 O CYS A 13 -12.568 0.965 -6.830 1.00 1.99 O ATOM 176 CB CYS A 13 -11.541 -1.720 -5.885 1.00 1.73 C ATOM 177 SG CYS A 13 -11.433 -1.093 -4.178 1.00 1.95 S ATOM 0 H CYS A 13 -9.034 -0.616 -6.069 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.290 -1.060 -7.932 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.589 -1.892 -6.131 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.039 -2.686 -5.937 1.00 1.73 H new ATOM 182 N MET A 14 -10.445 1.545 -6.340 1.00 1.69 N ATOM 183 CA MET A 14 -10.766 2.951 -6.086 1.00 2.17 C ATOM 184 C MET A 14 -11.778 3.088 -4.949 1.00 2.06 C ATOM 185 O MET A 14 -12.968 3.314 -5.183 1.00 2.62 O ATOM 186 CB MET A 14 -11.298 3.626 -7.357 1.00 2.86 C ATOM 187 CG MET A 14 -10.210 4.018 -8.344 1.00 3.62 C ATOM 188 SD MET A 14 -10.849 4.929 -9.763 1.00 4.59 S ATOM 189 CE MET A 14 -10.951 6.584 -9.086 1.00 5.20 C ATOM 0 H MET A 14 -9.459 1.312 -6.222 1.00 1.69 H new ATOM 0 HA MET A 14 -9.846 3.453 -5.786 1.00 2.17 H new ATOM 0 HB2 MET A 14 -11.997 2.951 -7.850 1.00 2.86 H new ATOM 0 HB3 MET A 14 -11.859 4.517 -7.076 1.00 2.86 H new ATOM 0 HG2 MET A 14 -9.464 4.627 -7.833 1.00 3.62 H new ATOM 0 HG3 MET A 14 -9.702 3.119 -8.694 1.00 3.62 H new ATOM 0 HE1 MET A 14 -11.331 7.266 -9.847 1.00 5.20 H new ATOM 0 HE2 MET A 14 -11.624 6.586 -8.229 1.00 5.20 H new ATOM 0 HE3 MET A 14 -9.960 6.910 -8.770 1.00 5.20 H new ATOM 199 N ASP A 15 -11.294 2.950 -3.714 1.00 1.75 N ATOM 200 CA ASP A 15 -12.149 3.057 -2.534 1.00 1.84 C ATOM 201 C ASP A 15 -11.326 3.359 -1.285 1.00 1.75 C ATOM 202 O ASP A 15 -10.304 2.716 -1.033 1.00 2.34 O ATOM 203 CB ASP A 15 -12.944 1.763 -2.332 1.00 2.15 C ATOM 204 CG ASP A 15 -14.317 2.014 -1.734 1.00 2.58 C ATOM 205 OD1 ASP A 15 -15.074 2.830 -2.302 1.00 3.12 O ATOM 206 OD2 ASP A 15 -14.633 1.394 -0.697 1.00 2.91 O ATOM 0 H ASP A 15 -10.313 2.764 -3.506 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.843 3.882 -2.698 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -13.055 1.255 -3.290 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -12.383 1.094 -1.680 1.00 2.15 H new ATOM 211 N GLY A 16 -11.781 4.338 -0.505 1.00 1.75 N ATOM 212 CA GLY A 16 -11.081 4.711 0.714 1.00 1.76 C ATOM 213 C GLY A 16 -11.824 4.277 1.964 1.00 1.79 C ATOM 214 O GLY A 16 -11.974 5.058 2.904 1.00 2.31 O ATOM 0 H GLY A 16 -12.623 4.880 -0.696 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -10.088 4.262 0.711 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.943 5.792 0.734 1.00 1.76 H new ATOM 218 N GLU A 17 -12.294 3.030 1.972 1.00 1.63 N ATOM 219 CA GLU A 17 -13.030 2.493 3.113 1.00 1.86 C ATOM 220 C GLU A 17 -12.287 1.312 3.739 1.00 2.02 C ATOM 221 O GLU A 17 -12.546 0.154 3.406 1.00 2.77 O ATOM 222 CB GLU A 17 -14.436 2.065 2.680 1.00 2.00 C ATOM 223 CG GLU A 17 -15.322 1.612 3.832 1.00 2.22 C ATOM 224 CD GLU A 17 -16.504 0.784 3.363 1.00 2.84 C ATOM 225 OE1 GLU A 17 -17.448 1.369 2.789 1.00 3.35 O ATOM 226 OE2 GLU A 17 -16.486 -0.447 3.572 1.00 3.24 O ATOM 0 H GLU A 17 -12.177 2.373 1.200 1.00 1.63 H new ATOM 0 HA GLU A 17 -13.113 3.278 3.865 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -14.918 2.898 2.169 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -14.352 1.253 1.957 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -14.728 1.027 4.535 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -15.686 2.486 4.372 1.00 2.22 H new ATOM 233 N SER A 18 -11.361 1.616 4.649 1.00 1.91 N ATOM 234 CA SER A 18 -10.577 0.585 5.329 1.00 2.27 C ATOM 235 C SER A 18 -11.483 -0.328 6.158 1.00 2.49 C ATOM 236 O SER A 18 -12.024 0.086 7.185 1.00 3.16 O ATOM 237 CB SER A 18 -9.515 1.228 6.228 1.00 2.71 C ATOM 238 OG SER A 18 -9.927 2.508 6.681 1.00 3.39 O ATOM 0 H SER A 18 -11.135 2.570 4.932 1.00 1.91 H new ATOM 0 HA SER A 18 -10.079 -0.019 4.570 1.00 2.27 H new ATOM 0 HB2 SER A 18 -9.321 0.582 7.084 1.00 2.71 H new ATOM 0 HB3 SER A 18 -8.578 1.319 5.679 1.00 2.71 H new ATOM 0 HG SER A 18 -9.230 2.892 7.253 1.00 3.39 H new ATOM 244 N GLN A 19 -11.645 -1.569 5.698 1.00 2.13 N ATOM 245 CA GLN A 19 -12.492 -2.544 6.385 1.00 2.49 C ATOM 246 C GLN A 19 -11.751 -3.864 6.601 1.00 2.28 C ATOM 247 O GLN A 19 -10.872 -4.220 5.820 1.00 2.07 O ATOM 248 CB GLN A 19 -13.768 -2.790 5.574 1.00 2.82 C ATOM 249 CG GLN A 19 -15.049 -2.572 6.364 1.00 3.40 C ATOM 250 CD GLN A 19 -15.945 -3.797 6.366 1.00 4.01 C ATOM 251 OE1 GLN A 19 -16.802 -3.954 5.497 1.00 4.50 O ATOM 252 NE2 GLN A 19 -15.748 -4.675 7.343 1.00 4.46 N ATOM 0 H GLN A 19 -11.200 -1.923 4.851 1.00 2.13 H new ATOM 0 HA GLN A 19 -12.755 -2.137 7.362 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.770 -2.129 4.707 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -13.755 -3.812 5.195 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -14.798 -2.307 7.391 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -15.594 -1.728 5.941 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -15.026 -4.505 8.043 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -16.319 -5.519 7.393 1.00 4.46 H new ATOM 261 N ASN A 20 -12.111 -4.588 7.663 1.00 2.65 N ATOM 262 CA ASN A 20 -11.473 -5.874 7.978 1.00 2.67 C ATOM 263 C ASN A 20 -11.465 -6.806 6.767 1.00 2.02 C ATOM 264 O ASN A 20 -10.433 -7.395 6.443 1.00 2.36 O ATOM 265 CB ASN A 20 -12.183 -6.553 9.152 1.00 3.28 C ATOM 266 CG ASN A 20 -11.753 -5.992 10.494 1.00 4.11 C ATOM 267 OD1 ASN A 20 -10.562 -5.837 10.764 1.00 4.65 O ATOM 268 ND2 ASN A 20 -12.725 -5.685 11.348 1.00 4.67 N ATOM 0 H ASN A 20 -12.839 -4.309 8.320 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.439 -5.667 8.256 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -13.260 -6.432 9.040 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -11.978 -7.623 9.127 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -12.496 -5.305 12.267 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -13.700 -5.829 11.084 1.00 4.67 H new ATOM 275 N SER A 21 -12.614 -6.933 6.099 1.00 1.75 N ATOM 276 CA SER A 21 -12.719 -7.796 4.919 1.00 1.96 C ATOM 277 C SER A 21 -11.706 -7.375 3.852 1.00 1.96 C ATOM 278 O SER A 21 -11.072 -8.219 3.220 1.00 2.67 O ATOM 279 CB SER A 21 -14.136 -7.739 4.342 1.00 2.65 C ATOM 280 OG SER A 21 -14.970 -8.713 4.944 1.00 3.14 O ATOM 0 H SER A 21 -13.478 -6.454 6.352 1.00 1.75 H new ATOM 0 HA SER A 21 -12.501 -8.819 5.224 1.00 1.96 H new ATOM 0 HB2 SER A 21 -14.557 -6.746 4.501 1.00 2.65 H new ATOM 0 HB3 SER A 21 -14.100 -7.901 3.265 1.00 2.65 H new ATOM 0 HG SER A 21 -15.870 -8.655 4.560 1.00 3.14 H new ATOM 286 N ASN A 22 -11.552 -6.060 3.673 1.00 1.45 N ATOM 287 CA ASN A 22 -10.608 -5.511 2.698 1.00 1.59 C ATOM 288 C ASN A 22 -9.979 -4.228 3.239 1.00 1.50 C ATOM 289 O ASN A 22 -10.471 -3.128 2.974 1.00 1.99 O ATOM 290 CB ASN A 22 -11.304 -5.221 1.363 1.00 2.13 C ATOM 291 CG ASN A 22 -12.061 -6.419 0.822 1.00 2.62 C ATOM 292 OD1 ASN A 22 -11.464 -7.367 0.316 1.00 3.11 O ATOM 293 ND2 ASN A 22 -13.386 -6.381 0.926 1.00 3.14 N ATOM 0 H ASN A 22 -12.072 -5.354 4.194 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.828 -6.253 2.528 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -11.995 -4.388 1.492 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -10.560 -4.907 0.631 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -13.947 -7.159 0.579 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -13.841 -5.574 1.353 1.00 3.14 H new ATOM 300 N VAL A 23 -8.897 -4.368 4.009 1.00 1.22 N ATOM 301 CA VAL A 23 -8.222 -3.205 4.587 1.00 1.33 C ATOM 302 C VAL A 23 -7.279 -2.563 3.579 1.00 1.18 C ATOM 303 O VAL A 23 -6.488 -3.250 2.928 1.00 1.44 O ATOM 304 CB VAL A 23 -7.426 -3.552 5.869 1.00 1.53 C ATOM 305 CG1 VAL A 23 -8.357 -3.704 7.059 1.00 1.78 C ATOM 306 CG2 VAL A 23 -6.589 -4.808 5.676 1.00 1.50 C ATOM 0 H VAL A 23 -8.474 -5.266 4.245 1.00 1.22 H new ATOM 0 HA VAL A 23 -9.012 -2.504 4.856 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.745 -2.725 6.071 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.775 -3.948 7.948 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -8.894 -2.770 7.222 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -9.071 -4.504 6.863 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -6.042 -5.025 6.593 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -7.242 -5.647 5.435 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.883 -4.653 4.861 1.00 1.50 H new ATOM 316 N ILE A 24 -7.368 -1.241 3.459 1.00 0.95 N ATOM 317 CA ILE A 24 -6.522 -0.495 2.535 1.00 0.84 C ATOM 318 C ILE A 24 -5.171 -0.185 3.182 1.00 0.93 C ATOM 319 O ILE A 24 -5.062 0.695 4.039 1.00 1.20 O ATOM 320 CB ILE A 24 -7.207 0.808 2.059 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.364 1.485 0.976 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.457 1.760 3.224 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.139 2.485 0.148 1.00 1.07 C ATOM 0 H ILE A 24 -8.019 -0.664 3.992 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.358 -1.120 1.657 1.00 0.84 H new ATOM 0 HB ILE A 24 -8.176 0.546 1.634 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.520 1.990 1.446 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.951 0.721 0.317 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.939 2.666 2.857 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -8.103 1.277 3.957 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.507 2.019 3.692 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.480 2.926 -0.600 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -7.967 1.981 -0.350 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.529 3.270 0.796 1.00 1.07 H new ATOM 335 N LEU A 25 -4.148 -0.935 2.779 1.00 0.83 N ATOM 336 CA LEU A 25 -2.806 -0.761 3.331 1.00 0.96 C ATOM 337 C LEU A 25 -1.984 0.215 2.498 1.00 0.97 C ATOM 338 O LEU A 25 -2.214 0.371 1.296 1.00 0.91 O ATOM 339 CB LEU A 25 -2.078 -2.108 3.420 1.00 1.00 C ATOM 340 CG LEU A 25 -2.977 -3.329 3.637 1.00 1.18 C ATOM 341 CD1 LEU A 25 -2.139 -4.581 3.855 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.911 -3.105 4.819 1.00 2.07 C ATOM 0 H LEU A 25 -4.222 -1.668 2.073 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.917 -0.348 4.334 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.509 -2.256 2.502 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -1.358 -2.059 4.237 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.581 -3.469 2.741 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.796 -5.437 4.007 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.512 -4.756 2.981 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -1.508 -4.448 4.733 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -4.541 -3.984 4.956 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -3.323 -2.936 5.721 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -4.539 -2.235 4.627 1.00 2.07 H new ATOM 354 N PHE A 26 -1.022 0.865 3.148 1.00 1.12 N ATOM 355 CA PHE A 26 -0.153 1.826 2.481 1.00 1.20 C ATOM 356 C PHE A 26 1.250 1.256 2.313 1.00 1.32 C ATOM 357 O PHE A 26 1.669 0.379 3.070 1.00 1.44 O ATOM 358 CB PHE A 26 -0.081 3.131 3.279 1.00 1.34 C ATOM 359 CG PHE A 26 -1.277 4.025 3.106 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.564 3.514 3.187 1.00 1.45 C ATOM 361 CD2 PHE A 26 -1.115 5.380 2.867 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.663 4.336 3.035 1.00 1.65 C ATOM 363 CE2 PHE A 26 -2.207 6.207 2.713 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.484 5.685 2.797 1.00 1.79 C ATOM 0 H PHE A 26 -0.825 0.741 4.141 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.574 2.032 1.497 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.030 2.892 4.337 1.00 1.34 H new ATOM 0 HB3 PHE A 26 0.814 3.678 2.980 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.708 2.460 3.371 1.00 1.45 H new ATOM 0 HD2 PHE A 26 -0.120 5.794 2.800 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.660 3.925 3.102 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -2.065 7.261 2.527 1.00 1.75 H new ATOM 0 HZ PHE A 26 -4.341 6.331 2.677 1.00 1.79 H new ATOM 374 N CYS A 27 1.977 1.767 1.321 1.00 1.41 N ATOM 375 CA CYS A 27 3.341 1.312 1.061 1.00 1.61 C ATOM 376 C CYS A 27 4.300 1.806 2.147 1.00 1.74 C ATOM 377 O CYS A 27 3.874 2.338 3.174 1.00 1.77 O ATOM 378 CB CYS A 27 3.807 1.819 -0.305 1.00 1.85 C ATOM 379 SG CYS A 27 3.610 0.622 -1.662 1.00 2.57 S ATOM 0 H CYS A 27 1.646 2.494 0.686 1.00 1.41 H new ATOM 0 HA CYS A 27 3.344 0.222 1.067 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.251 2.723 -0.552 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.858 2.100 -0.235 1.00 1.85 H new ATOM 384 N ASP A 28 5.598 1.628 1.906 1.00 1.97 N ATOM 385 CA ASP A 28 6.626 2.053 2.850 1.00 2.26 C ATOM 386 C ASP A 28 7.555 3.115 2.246 1.00 1.98 C ATOM 387 O ASP A 28 8.368 3.706 2.957 1.00 2.42 O ATOM 388 CB ASP A 28 7.446 0.843 3.308 1.00 2.91 C ATOM 389 CG ASP A 28 7.993 0.997 4.718 1.00 3.83 C ATOM 390 OD1 ASP A 28 7.357 1.693 5.539 1.00 4.50 O ATOM 391 OD2 ASP A 28 9.060 0.414 5.002 1.00 4.25 O ATOM 0 H ASP A 28 5.962 1.190 1.060 1.00 1.97 H new ATOM 0 HA ASP A 28 6.123 2.502 3.706 1.00 2.26 H new ATOM 0 HB2 ASP A 28 6.823 -0.050 3.261 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.275 0.690 2.617 1.00 2.91 H new ATOM 396 N MET A 29 7.439 3.354 0.935 1.00 1.83 N ATOM 397 CA MET A 29 8.280 4.337 0.260 1.00 2.30 C ATOM 398 C MET A 29 7.448 5.265 -0.628 1.00 2.71 C ATOM 399 O MET A 29 7.375 6.470 -0.380 1.00 3.26 O ATOM 400 CB MET A 29 9.355 3.628 -0.570 1.00 2.40 C ATOM 401 CG MET A 29 10.208 4.570 -1.409 1.00 2.84 C ATOM 402 SD MET A 29 11.971 4.217 -1.275 1.00 3.41 S ATOM 403 CE MET A 29 12.422 5.256 0.112 1.00 3.85 C ATOM 0 H MET A 29 6.772 2.880 0.326 1.00 1.83 H new ATOM 0 HA MET A 29 8.763 4.949 1.022 1.00 2.30 H new ATOM 0 HB2 MET A 29 10.005 3.065 0.100 1.00 2.40 H new ATOM 0 HB3 MET A 29 8.874 2.905 -1.229 1.00 2.40 H new ATOM 0 HG2 MET A 29 9.905 4.495 -2.453 1.00 2.84 H new ATOM 0 HG3 MET A 29 10.022 5.598 -1.096 1.00 2.84 H new ATOM 0 HE1 MET A 29 13.487 5.147 0.317 1.00 3.85 H new ATOM 0 HE2 MET A 29 12.203 6.297 -0.127 1.00 3.85 H new ATOM 0 HE3 MET A 29 11.851 4.958 0.991 1.00 3.85 H new ATOM 413 N CYS A 30 6.832 4.701 -1.669 1.00 2.69 N ATOM 414 CA CYS A 30 6.014 5.486 -2.598 1.00 3.19 C ATOM 415 C CYS A 30 4.683 5.917 -1.962 1.00 2.97 C ATOM 416 O CYS A 30 4.142 6.968 -2.310 1.00 3.58 O ATOM 417 CB CYS A 30 5.773 4.700 -3.893 1.00 4.05 C ATOM 418 SG CYS A 30 4.394 3.511 -3.819 1.00 5.06 S ATOM 0 H CYS A 30 6.883 3.707 -1.890 1.00 2.69 H new ATOM 0 HA CYS A 30 6.565 6.395 -2.839 1.00 3.19 H new ATOM 0 HB2 CYS A 30 5.582 5.407 -4.700 1.00 4.05 H new ATOM 0 HB3 CYS A 30 6.685 4.162 -4.150 1.00 4.05 H new ATOM 423 N ASN A 31 4.176 5.110 -1.019 1.00 2.45 N ATOM 424 CA ASN A 31 2.921 5.400 -0.306 1.00 2.64 C ATOM 425 C ASN A 31 1.681 4.924 -1.076 1.00 2.09 C ATOM 426 O ASN A 31 0.586 5.453 -0.882 1.00 2.28 O ATOM 427 CB ASN A 31 2.803 6.898 0.009 1.00 3.36 C ATOM 428 CG ASN A 31 2.243 7.156 1.395 1.00 4.18 C ATOM 429 OD1 ASN A 31 1.098 7.584 1.545 1.00 4.78 O ATOM 430 ND2 ASN A 31 3.048 6.896 2.421 1.00 4.65 N ATOM 0 H ASN A 31 4.622 4.240 -0.729 1.00 2.45 H new ATOM 0 HA ASN A 31 2.959 4.839 0.628 1.00 2.64 H new ATOM 0 HB2 ASN A 31 3.786 7.362 -0.075 1.00 3.36 H new ATOM 0 HB3 ASN A 31 2.161 7.373 -0.733 1.00 3.36 H new ATOM 0 HD21 ASN A 31 2.724 7.050 3.376 1.00 4.65 H new ATOM 0 HD22 ASN A 31 3.990 6.542 2.253 1.00 4.65 H new ATOM 437 N LEU A 32 1.851 3.915 -1.930 1.00 1.69 N ATOM 438 CA LEU A 32 0.741 3.365 -2.698 1.00 1.44 C ATOM 439 C LEU A 32 -0.326 2.791 -1.766 1.00 1.30 C ATOM 440 O LEU A 32 -0.016 2.019 -0.857 1.00 1.46 O ATOM 441 CB LEU A 32 1.242 2.269 -3.640 1.00 1.76 C ATOM 442 CG LEU A 32 0.366 2.016 -4.868 1.00 1.62 C ATOM 443 CD1 LEU A 32 1.038 2.569 -6.115 1.00 2.10 C ATOM 444 CD2 LEU A 32 0.084 0.529 -5.020 1.00 2.03 C ATOM 0 H LEU A 32 2.749 3.463 -2.106 1.00 1.69 H new ATOM 0 HA LEU A 32 0.300 4.171 -3.285 1.00 1.44 H new ATOM 0 HB2 LEU A 32 2.245 2.532 -3.977 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.328 1.340 -3.077 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.585 2.531 -4.734 1.00 1.62 H new ATOM 0 HD11 LEU A 32 0.405 2.383 -6.982 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.190 3.642 -6.001 1.00 2.10 H new ATOM 0 HD13 LEU A 32 2.001 2.079 -6.257 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -0.540 0.365 -5.898 1.00 2.03 H new ATOM 0 HD22 LEU A 32 1.024 -0.009 -5.138 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -0.434 0.164 -4.133 1.00 2.03 H new ATOM 456 N ALA A 33 -1.579 3.174 -1.997 1.00 1.17 N ATOM 457 CA ALA A 33 -2.688 2.700 -1.178 1.00 1.05 C ATOM 458 C ALA A 33 -3.527 1.674 -1.934 1.00 0.96 C ATOM 459 O ALA A 33 -4.166 2.004 -2.934 1.00 1.10 O ATOM 460 CB ALA A 33 -3.552 3.870 -0.738 1.00 1.13 C ATOM 0 H ALA A 33 -1.851 3.812 -2.745 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.276 2.213 -0.294 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.377 3.504 -0.127 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -2.951 4.567 -0.155 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -3.949 4.379 -1.616 1.00 1.13 H new ATOM 466 N VAL A 34 -3.522 0.431 -1.452 1.00 0.82 N ATOM 467 CA VAL A 34 -4.286 -0.642 -2.084 1.00 0.77 C ATOM 468 C VAL A 34 -4.652 -1.717 -1.070 1.00 0.66 C ATOM 469 O VAL A 34 -3.818 -2.121 -0.257 1.00 0.62 O ATOM 470 CB VAL A 34 -3.502 -1.313 -3.239 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.367 -0.379 -4.432 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.133 -1.781 -2.765 1.00 0.76 C ATOM 0 H VAL A 34 -2.997 0.143 -0.626 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.187 -0.179 -2.487 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.070 -2.186 -3.561 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -2.812 -0.880 -5.225 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.358 -0.109 -4.797 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -2.834 0.523 -4.130 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.601 -2.249 -3.594 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.561 -0.926 -2.404 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.255 -2.503 -1.958 1.00 0.76 H new ATOM 482 N HIS A 35 -5.891 -2.198 -1.129 1.00 0.69 N ATOM 483 CA HIS A 35 -6.325 -3.250 -0.215 1.00 0.66 C ATOM 484 C HIS A 35 -5.479 -4.502 -0.430 1.00 0.59 C ATOM 485 O HIS A 35 -5.246 -4.911 -1.569 1.00 0.67 O ATOM 486 CB HIS A 35 -7.805 -3.600 -0.418 1.00 0.77 C ATOM 487 CG HIS A 35 -8.735 -2.429 -0.342 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.284 -1.882 -1.474 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.188 -1.751 0.742 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.056 -0.892 -1.063 1.00 1.55 C ATOM 491 NE2 HIS A 35 -10.030 -0.773 0.273 1.00 1.49 N ATOM 0 H HIS A 35 -6.602 -1.882 -1.789 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.197 -2.879 0.802 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -7.922 -4.079 -1.390 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -8.099 -4.331 0.335 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.935 -1.943 1.774 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.635 -0.259 -1.719 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.538 -0.088 0.833 1.00 1.49 H new ATOM 499 N GLN A 36 -5.021 -5.107 0.663 1.00 0.62 N ATOM 500 CA GLN A 36 -4.205 -6.323 0.581 1.00 0.70 C ATOM 501 C GLN A 36 -4.943 -7.441 -0.166 1.00 0.75 C ATOM 502 O GLN A 36 -4.314 -8.356 -0.695 1.00 0.89 O ATOM 503 CB GLN A 36 -3.800 -6.810 1.978 1.00 0.86 C ATOM 504 CG GLN A 36 -4.903 -6.703 3.024 1.00 0.88 C ATOM 505 CD GLN A 36 -5.462 -8.050 3.446 1.00 0.98 C ATOM 506 OE1 GLN A 36 -5.023 -9.099 2.974 1.00 1.59 O ATOM 507 NE2 GLN A 36 -6.441 -8.022 4.343 1.00 0.99 N ATOM 0 H GLN A 36 -5.198 -4.780 1.613 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.304 -6.070 0.022 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.481 -7.850 1.909 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.938 -6.234 2.315 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -4.513 -6.188 3.902 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.712 -6.090 2.628 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -6.774 -7.129 4.707 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.860 -8.893 4.668 1.00 0.99 H new ATOM 516 N GLU A 37 -6.274 -7.346 -0.231 1.00 0.74 N ATOM 517 CA GLU A 37 -7.089 -8.331 -0.935 1.00 0.87 C ATOM 518 C GLU A 37 -7.231 -7.931 -2.397 1.00 0.92 C ATOM 519 O GLU A 37 -7.420 -8.771 -3.275 1.00 1.09 O ATOM 520 CB GLU A 37 -8.472 -8.448 -0.285 1.00 0.93 C ATOM 521 CG GLU A 37 -8.579 -9.587 0.717 1.00 1.48 C ATOM 522 CD GLU A 37 -8.417 -10.950 0.069 1.00 1.94 C ATOM 523 OE1 GLU A 37 -9.089 -11.207 -0.953 1.00 2.46 O ATOM 524 OE2 GLU A 37 -7.618 -11.760 0.582 1.00 2.59 O ATOM 0 H GLU A 37 -6.809 -6.592 0.199 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.596 -9.301 -0.874 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.709 -7.510 0.217 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.220 -8.590 -1.065 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -7.818 -9.462 1.487 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -9.547 -9.538 1.215 1.00 1.48 H new ATOM 531 N CYS A 38 -7.122 -6.628 -2.637 1.00 0.83 N ATOM 532 CA CYS A 38 -7.216 -6.066 -3.964 1.00 0.95 C ATOM 533 C CYS A 38 -5.943 -6.363 -4.746 1.00 1.02 C ATOM 534 O CYS A 38 -5.986 -6.648 -5.944 1.00 1.19 O ATOM 535 CB CYS A 38 -7.413 -4.557 -3.850 1.00 0.94 C ATOM 536 SG CYS A 38 -9.012 -3.957 -4.474 1.00 1.48 S ATOM 0 H CYS A 38 -6.965 -5.935 -1.906 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.061 -6.509 -4.490 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.314 -4.268 -2.804 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.613 -4.056 -4.396 1.00 0.94 H new ATOM 541 N TYR A 39 -4.808 -6.289 -4.052 1.00 0.92 N ATOM 542 CA TYR A 39 -3.517 -6.547 -4.673 1.00 1.03 C ATOM 543 C TYR A 39 -3.257 -8.049 -4.826 1.00 1.18 C ATOM 544 O TYR A 39 -2.615 -8.478 -5.787 1.00 1.37 O ATOM 545 CB TYR A 39 -2.395 -5.897 -3.860 1.00 0.96 C ATOM 546 CG TYR A 39 -1.161 -5.574 -4.677 1.00 1.12 C ATOM 547 CD1 TYR A 39 -1.046 -4.362 -5.345 1.00 1.53 C ATOM 548 CD2 TYR A 39 -0.112 -6.480 -4.776 1.00 1.68 C ATOM 549 CE1 TYR A 39 0.078 -4.061 -6.088 1.00 1.72 C ATOM 550 CE2 TYR A 39 1.018 -6.185 -5.518 1.00 1.87 C ATOM 551 CZ TYR A 39 1.107 -4.974 -6.171 1.00 1.59 C ATOM 552 OH TYR A 39 2.232 -4.675 -6.908 1.00 1.87 O ATOM 0 H TYR A 39 -4.760 -6.053 -3.061 1.00 0.92 H new ATOM 0 HA TYR A 39 -3.536 -6.107 -5.670 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -2.771 -4.979 -3.407 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.116 -6.564 -3.044 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -1.849 -3.643 -5.282 1.00 1.53 H new ATOM 0 HD2 TYR A 39 -0.180 -7.429 -4.266 1.00 1.68 H new ATOM 0 HE1 TYR A 39 0.151 -3.114 -6.602 1.00 1.72 H new ATOM 0 HE2 TYR A 39 1.825 -6.899 -5.585 1.00 1.87 H new ATOM 0 HH TYR A 39 2.381 -3.706 -6.900 1.00 1.87 H new ATOM 562 N GLY A 40 -3.754 -8.841 -3.873 1.00 1.18 N ATOM 563 CA GLY A 40 -3.558 -10.284 -3.922 1.00 1.43 C ATOM 564 C GLY A 40 -2.907 -10.839 -2.662 1.00 1.35 C ATOM 565 O GLY A 40 -2.951 -12.046 -2.419 1.00 1.68 O ATOM 0 H GLY A 40 -4.288 -8.509 -3.070 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.522 -10.771 -4.071 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -2.939 -10.532 -4.784 1.00 1.43 H new ATOM 569 N VAL A 41 -2.301 -9.960 -1.861 1.00 1.19 N ATOM 570 CA VAL A 41 -1.639 -10.367 -0.621 1.00 1.17 C ATOM 571 C VAL A 41 -2.617 -11.082 0.320 1.00 1.34 C ATOM 572 O VAL A 41 -3.749 -10.634 0.504 1.00 1.45 O ATOM 573 CB VAL A 41 -1.029 -9.154 0.116 1.00 1.07 C ATOM 574 CG1 VAL A 41 -0.190 -9.608 1.300 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.199 -8.305 -0.837 1.00 1.28 C ATOM 0 H VAL A 41 -2.255 -8.959 -2.050 1.00 1.19 H new ATOM 0 HA VAL A 41 -0.840 -11.054 -0.901 1.00 1.17 H new ATOM 0 HB VAL A 41 -1.847 -8.541 0.494 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.230 -8.737 1.804 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.816 -10.164 1.998 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.619 -10.248 0.948 1.00 1.22 H new ATOM 0 HG21 VAL A 41 0.221 -7.457 -0.297 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.609 -8.908 -1.251 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -0.832 -7.942 -1.647 1.00 1.28 H new ATOM 585 N PRO A 42 -2.192 -12.207 0.934 1.00 1.57 N ATOM 586 CA PRO A 42 -3.042 -12.971 1.857 1.00 1.85 C ATOM 587 C PRO A 42 -3.500 -12.137 3.054 1.00 1.54 C ATOM 588 O PRO A 42 -4.676 -12.165 3.424 1.00 1.66 O ATOM 589 CB PRO A 42 -2.143 -14.130 2.311 1.00 2.31 C ATOM 590 CG PRO A 42 -0.752 -13.693 1.996 1.00 2.31 C ATOM 591 CD PRO A 42 -0.861 -12.819 0.781 1.00 1.78 C ATOM 0 HA PRO A 42 -3.963 -13.302 1.377 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -2.262 -14.327 3.376 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -2.394 -15.052 1.787 1.00 2.31 H new ATOM 0 HG2 PRO A 42 -0.315 -13.147 2.832 1.00 2.31 H new ATOM 0 HG3 PRO A 42 -0.107 -14.551 1.804 1.00 2.31 H new ATOM 0 HD2 PRO A 42 -0.072 -12.068 0.752 1.00 1.78 H new ATOM 0 HD3 PRO A 42 -0.785 -13.397 -0.140 1.00 1.78 H new ATOM 599 N TYR A 43 -2.568 -11.394 3.653 1.00 1.33 N ATOM 600 CA TYR A 43 -2.879 -10.547 4.803 1.00 1.25 C ATOM 601 C TYR A 43 -1.785 -9.502 5.026 1.00 1.39 C ATOM 602 O TYR A 43 -0.856 -9.382 4.222 1.00 1.72 O ATOM 603 CB TYR A 43 -3.061 -11.402 6.061 1.00 1.44 C ATOM 604 CG TYR A 43 -4.475 -11.390 6.603 1.00 1.93 C ATOM 605 CD1 TYR A 43 -5.159 -10.195 6.798 1.00 2.76 C ATOM 606 CD2 TYR A 43 -5.126 -12.575 6.915 1.00 2.52 C ATOM 607 CE1 TYR A 43 -6.449 -10.184 7.289 1.00 3.65 C ATOM 608 CE2 TYR A 43 -6.417 -12.573 7.407 1.00 3.43 C ATOM 609 CZ TYR A 43 -7.075 -11.374 7.594 1.00 3.86 C ATOM 610 OH TYR A 43 -8.361 -11.370 8.084 1.00 4.92 O ATOM 0 H TYR A 43 -1.592 -11.362 3.360 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.812 -10.023 4.595 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -2.776 -12.430 5.836 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -2.381 -11.045 6.835 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -4.673 -9.260 6.561 1.00 2.76 H new ATOM 0 HD2 TYR A 43 -4.615 -13.515 6.771 1.00 2.52 H new ATOM 0 HE1 TYR A 43 -6.966 -9.247 7.434 1.00 3.65 H new ATOM 0 HE2 TYR A 43 -6.909 -13.505 7.644 1.00 3.43 H new ATOM 0 HH TYR A 43 -8.652 -12.292 8.245 1.00 4.92 H new ATOM 620 N ILE A 44 -1.899 -8.749 6.120 1.00 1.56 N ATOM 621 CA ILE A 44 -0.918 -7.714 6.445 1.00 1.89 C ATOM 622 C ILE A 44 0.417 -8.336 6.865 1.00 2.05 C ATOM 623 O ILE A 44 0.454 -9.213 7.728 1.00 2.28 O ATOM 624 CB ILE A 44 -1.418 -6.787 7.578 1.00 2.26 C ATOM 625 CG1 ILE A 44 -2.845 -6.302 7.292 1.00 2.82 C ATOM 626 CG2 ILE A 44 -0.477 -5.601 7.749 1.00 2.63 C ATOM 627 CD1 ILE A 44 -3.812 -6.564 8.426 1.00 3.46 C ATOM 0 H ILE A 44 -2.659 -8.836 6.795 1.00 1.56 H new ATOM 0 HA ILE A 44 -0.777 -7.121 5.541 1.00 1.89 H new ATOM 0 HB ILE A 44 -1.430 -7.357 8.507 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -2.822 -5.232 7.085 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -3.213 -6.793 6.391 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -0.843 -4.959 8.550 1.00 2.63 H new ATOM 0 HG22 ILE A 44 0.521 -5.961 8.000 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -0.434 -5.033 6.819 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -4.801 -6.195 8.154 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -3.865 -7.636 8.619 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -3.468 -6.051 9.324 1.00 3.46 H new ATOM 639 N PRO A 45 1.533 -7.889 6.252 1.00 2.07 N ATOM 640 CA PRO A 45 2.874 -8.405 6.566 1.00 2.37 C ATOM 641 C PRO A 45 3.389 -7.918 7.923 1.00 2.75 C ATOM 642 O PRO A 45 2.707 -7.165 8.620 1.00 2.88 O ATOM 643 CB PRO A 45 3.737 -7.847 5.432 1.00 2.32 C ATOM 644 CG PRO A 45 3.047 -6.595 5.016 1.00 2.13 C ATOM 645 CD PRO A 45 1.576 -6.844 5.207 1.00 1.97 C ATOM 0 HA PRO A 45 2.886 -9.493 6.638 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.754 -7.646 5.770 1.00 2.32 H new ATOM 0 HB3 PRO A 45 3.810 -8.553 4.605 1.00 2.32 H new ATOM 0 HG2 PRO A 45 3.380 -5.749 5.617 1.00 2.13 H new ATOM 0 HG3 PRO A 45 3.270 -6.355 3.976 1.00 2.13 H new ATOM 0 HD2 PRO A 45 1.054 -5.940 5.522 1.00 1.97 H new ATOM 0 HD3 PRO A 45 1.103 -7.180 4.284 1.00 1.97 H new ATOM 653 N GLU A 46 4.596 -8.356 8.290 1.00 3.10 N ATOM 654 CA GLU A 46 5.203 -7.968 9.564 1.00 3.50 C ATOM 655 C GLU A 46 5.369 -6.451 9.657 1.00 3.03 C ATOM 656 O GLU A 46 4.816 -5.814 10.555 1.00 3.32 O ATOM 657 CB GLU A 46 6.563 -8.654 9.742 1.00 3.94 C ATOM 658 CG GLU A 46 6.463 -10.099 10.207 1.00 4.72 C ATOM 659 CD GLU A 46 7.727 -10.891 9.928 1.00 5.19 C ATOM 660 OE1 GLU A 46 8.673 -10.804 10.739 1.00 5.58 O ATOM 661 OE2 GLU A 46 7.771 -11.594 8.898 1.00 5.53 O ATOM 0 H GLU A 46 5.171 -8.979 7.723 1.00 3.10 H new ATOM 0 HA GLU A 46 4.535 -8.290 10.362 1.00 3.50 H new ATOM 0 HB2 GLU A 46 7.102 -8.623 8.795 1.00 3.94 H new ATOM 0 HB3 GLU A 46 7.153 -8.089 10.464 1.00 3.94 H new ATOM 0 HG2 GLU A 46 6.255 -10.119 11.277 1.00 4.72 H new ATOM 0 HG3 GLU A 46 5.620 -10.579 9.709 1.00 4.72 H new ATOM 668 N GLY A 47 6.130 -5.880 8.723 1.00 2.57 N ATOM 669 CA GLY A 47 6.348 -4.443 8.714 1.00 2.25 C ATOM 670 C GLY A 47 5.299 -3.708 7.903 1.00 1.99 C ATOM 671 O GLY A 47 4.101 -3.870 8.141 1.00 2.73 O ATOM 0 H GLY A 47 6.599 -6.388 7.973 1.00 2.57 H new ATOM 0 HA2 GLY A 47 6.340 -4.070 9.738 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.336 -4.230 8.305 1.00 2.25 H new ATOM 675 N GLN A 48 5.747 -2.908 6.938 1.00 1.64 N ATOM 676 CA GLN A 48 4.833 -2.156 6.083 1.00 2.18 C ATOM 677 C GLN A 48 4.607 -2.898 4.760 1.00 1.91 C ATOM 678 O GLN A 48 4.774 -4.117 4.694 1.00 1.93 O ATOM 679 CB GLN A 48 5.394 -0.751 5.830 1.00 2.91 C ATOM 680 CG GLN A 48 4.335 0.344 5.835 1.00 3.68 C ATOM 681 CD GLN A 48 3.925 0.763 7.236 1.00 4.64 C ATOM 682 OE1 GLN A 48 4.449 0.260 8.231 1.00 5.09 O ATOM 683 NE2 GLN A 48 2.979 1.692 7.321 1.00 5.34 N ATOM 0 H GLN A 48 6.735 -2.764 6.729 1.00 1.64 H new ATOM 0 HA GLN A 48 3.871 -2.062 6.587 1.00 2.18 H new ATOM 0 HB2 GLN A 48 6.140 -0.525 6.592 1.00 2.91 H new ATOM 0 HB3 GLN A 48 5.907 -0.743 4.869 1.00 2.91 H new ATOM 0 HG2 GLN A 48 4.715 1.213 5.298 1.00 3.68 H new ATOM 0 HG3 GLN A 48 3.456 -0.005 5.294 1.00 3.68 H new ATOM 0 HE21 GLN A 48 2.571 2.083 6.472 1.00 5.34 H new ATOM 0 HE22 GLN A 48 2.661 2.014 8.235 1.00 5.34 H new ATOM 692 N TRP A 49 4.232 -2.165 3.711 1.00 2.10 N ATOM 693 CA TRP A 49 3.991 -2.764 2.405 1.00 1.86 C ATOM 694 C TRP A 49 4.913 -2.165 1.344 1.00 1.50 C ATOM 695 O TRP A 49 5.206 -0.970 1.370 1.00 1.57 O ATOM 696 CB TRP A 49 2.530 -2.565 1.995 1.00 2.07 C ATOM 697 CG TRP A 49 2.148 -3.379 0.802 1.00 1.66 C ATOM 698 CD1 TRP A 49 2.169 -4.737 0.708 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.702 -2.893 -0.467 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.763 -5.130 -0.544 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.469 -4.014 -1.284 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.475 -1.617 -0.993 1.00 1.49 C ATOM 703 CZ2 TRP A 49 1.022 -3.899 -2.597 1.00 0.99 C ATOM 704 CZ3 TRP A 49 1.031 -1.504 -2.296 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.809 -2.640 -3.086 1.00 1.26 C ATOM 0 H TRP A 49 4.089 -1.156 3.744 1.00 2.10 H new ATOM 0 HA TRP A 49 4.203 -3.830 2.480 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.883 -2.829 2.832 1.00 2.07 H new ATOM 0 HB3 TRP A 49 2.358 -1.510 1.780 1.00 2.07 H new ATOM 0 HD1 TRP A 49 2.462 -5.408 1.502 1.00 1.75 H new ATOM 0 HE1 TRP A 49 1.692 -6.094 -0.870 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.644 -0.736 -0.391 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.850 -4.773 -3.208 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 0.852 -0.524 -2.713 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.463 -2.519 -4.102 1.00 1.26 H new ATOM 716 N LEU A 50 5.353 -2.998 0.403 1.00 1.29 N ATOM 717 CA LEU A 50 6.224 -2.546 -0.680 1.00 1.10 C ATOM 718 C LEU A 50 5.722 -3.079 -2.017 1.00 1.01 C ATOM 719 O LEU A 50 5.908 -4.256 -2.332 1.00 1.05 O ATOM 720 CB LEU A 50 7.673 -3.006 -0.462 1.00 1.13 C ATOM 721 CG LEU A 50 8.452 -2.266 0.634 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.438 -0.763 0.381 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.889 -2.588 2.012 1.00 2.25 C ATOM 0 H LEU A 50 5.120 -3.991 0.369 1.00 1.29 H new ATOM 0 HA LEU A 50 6.203 -1.456 -0.687 1.00 1.10 H new ATOM 0 HB2 LEU A 50 7.664 -4.069 -0.220 1.00 1.13 H new ATOM 0 HB3 LEU A 50 8.214 -2.897 -1.402 1.00 1.13 H new ATOM 0 HG LEU A 50 9.487 -2.607 0.605 1.00 1.37 H new ATOM 0 HD11 LEU A 50 8.995 -0.256 1.169 1.00 1.45 H new ATOM 0 HD12 LEU A 50 8.900 -0.552 -0.584 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.409 -0.404 0.377 1.00 1.45 H new ATOM 0 HD21 LEU A 50 8.458 -2.052 2.772 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.844 -2.283 2.058 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.962 -3.660 2.193 1.00 2.25 H new ATOM 735 N CYS A 51 5.093 -2.207 -2.803 1.00 1.04 N ATOM 736 CA CYS A 51 4.573 -2.594 -4.111 1.00 1.10 C ATOM 737 C CYS A 51 5.701 -3.134 -4.997 1.00 1.15 C ATOM 738 O CYS A 51 6.880 -2.999 -4.665 1.00 1.15 O ATOM 739 CB CYS A 51 3.876 -1.399 -4.782 1.00 1.28 C ATOM 740 SG CYS A 51 4.967 0.019 -5.133 1.00 2.02 S ATOM 0 H CYS A 51 4.932 -1.230 -2.557 1.00 1.04 H new ATOM 0 HA CYS A 51 3.838 -3.388 -3.975 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.427 -1.735 -5.717 1.00 1.28 H new ATOM 0 HB3 CYS A 51 3.061 -1.063 -4.140 1.00 1.28 H new ATOM 745 N ARG A 52 5.340 -3.758 -6.120 1.00 1.26 N ATOM 746 CA ARG A 52 6.333 -4.325 -7.038 1.00 1.42 C ATOM 747 C ARG A 52 7.348 -3.275 -7.502 1.00 1.50 C ATOM 748 O ARG A 52 8.482 -3.612 -7.839 1.00 1.61 O ATOM 749 CB ARG A 52 5.649 -4.955 -8.253 1.00 1.61 C ATOM 750 CG ARG A 52 4.959 -6.275 -7.947 1.00 1.88 C ATOM 751 CD ARG A 52 4.128 -6.757 -9.124 1.00 2.15 C ATOM 752 NE ARG A 52 3.216 -7.839 -8.746 1.00 2.66 N ATOM 753 CZ ARG A 52 2.380 -8.442 -9.595 1.00 3.21 C ATOM 754 NH1 ARG A 52 2.337 -8.076 -10.874 1.00 3.46 N ATOM 755 NH2 ARG A 52 1.586 -9.416 -9.165 1.00 4.03 N ATOM 0 H ARG A 52 4.372 -3.884 -6.416 1.00 1.26 H new ATOM 0 HA ARG A 52 6.872 -5.096 -6.488 1.00 1.42 H new ATOM 0 HB2 ARG A 52 4.915 -4.254 -8.650 1.00 1.61 H new ATOM 0 HB3 ARG A 52 6.391 -5.115 -9.035 1.00 1.61 H new ATOM 0 HG2 ARG A 52 5.707 -7.028 -7.696 1.00 1.88 H new ATOM 0 HG3 ARG A 52 4.319 -6.158 -7.073 1.00 1.88 H new ATOM 0 HD2 ARG A 52 3.554 -5.923 -9.528 1.00 2.15 H new ATOM 0 HD3 ARG A 52 4.790 -7.102 -9.918 1.00 2.15 H new ATOM 0 HE ARG A 52 3.220 -8.151 -7.775 1.00 2.66 H new ATOM 0 HH11 ARG A 52 2.945 -7.330 -11.212 1.00 3.46 H new ATOM 0 HH12 ARG A 52 1.696 -8.541 -11.516 1.00 3.46 H new ATOM 0 HH21 ARG A 52 1.615 -9.703 -8.187 1.00 4.03 H new ATOM 0 HH22 ARG A 52 0.947 -9.877 -9.813 1.00 4.03 H new ATOM 769 N HIS A 53 6.945 -2.003 -7.490 1.00 1.54 N ATOM 770 CA HIS A 53 7.833 -0.910 -7.883 1.00 1.68 C ATOM 771 C HIS A 53 8.648 -0.455 -6.682 1.00 1.52 C ATOM 772 O HIS A 53 9.759 0.058 -6.819 1.00 1.58 O ATOM 773 CB HIS A 53 7.026 0.266 -8.439 1.00 1.89 C ATOM 774 CG HIS A 53 6.505 0.035 -9.826 1.00 2.25 C ATOM 775 ND1 HIS A 53 6.017 1.049 -10.625 1.00 2.70 N ATOM 776 CD2 HIS A 53 6.399 -1.100 -10.557 1.00 2.82 C ATOM 777 CE1 HIS A 53 5.633 0.546 -11.784 1.00 3.10 C ATOM 778 NE2 HIS A 53 5.856 -0.755 -11.770 1.00 3.17 N ATOM 0 H HIS A 53 6.010 -1.706 -7.212 1.00 1.54 H new ATOM 0 HA HIS A 53 8.505 -1.269 -8.663 1.00 1.68 H new ATOM 0 HB2 HIS A 53 6.186 0.466 -7.773 1.00 1.89 H new ATOM 0 HB3 HIS A 53 7.653 1.158 -8.439 1.00 1.89 H new ATOM 0 HD2 HIS A 53 6.688 -2.092 -10.244 1.00 2.82 H new ATOM 0 HE1 HIS A 53 5.208 1.105 -12.605 1.00 3.10 H new ATOM 0 HE2 HIS A 53 5.657 -1.399 -12.536 1.00 3.17 H new ATOM 787 N CYS A 54 8.068 -0.658 -5.507 1.00 1.39 N ATOM 788 CA CYS A 54 8.679 -0.294 -4.250 1.00 1.32 C ATOM 789 C CYS A 54 9.827 -1.239 -3.913 1.00 1.19 C ATOM 790 O CYS A 54 10.961 -0.806 -3.704 1.00 1.24 O ATOM 791 CB CYS A 54 7.610 -0.355 -3.166 1.00 1.39 C ATOM 792 SG CYS A 54 7.190 1.254 -2.427 1.00 1.89 S ATOM 0 H CYS A 54 7.148 -1.086 -5.406 1.00 1.39 H new ATOM 0 HA CYS A 54 9.090 0.713 -4.319 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.706 -0.793 -3.589 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.949 -1.025 -2.376 1.00 1.39 H new ATOM 797 N LEU A 55 9.523 -2.538 -3.868 1.00 1.11 N ATOM 798 CA LEU A 55 10.530 -3.549 -3.562 1.00 1.12 C ATOM 799 C LEU A 55 11.597 -3.594 -4.650 1.00 1.27 C ATOM 800 O LEU A 55 12.782 -3.744 -4.356 1.00 1.39 O ATOM 801 CB LEU A 55 9.884 -4.931 -3.394 1.00 1.16 C ATOM 802 CG LEU A 55 9.291 -5.545 -4.667 1.00 1.27 C ATOM 803 CD1 LEU A 55 10.303 -6.459 -5.344 1.00 1.51 C ATOM 804 CD2 LEU A 55 8.012 -6.304 -4.344 1.00 1.29 C ATOM 0 H LEU A 55 8.589 -2.911 -4.040 1.00 1.11 H new ATOM 0 HA LEU A 55 11.006 -3.275 -2.620 1.00 1.12 H new ATOM 0 HB2 LEU A 55 10.633 -5.616 -2.997 1.00 1.16 H new ATOM 0 HB3 LEU A 55 9.094 -4.854 -2.647 1.00 1.16 H new ATOM 0 HG LEU A 55 9.047 -4.738 -5.358 1.00 1.27 H new ATOM 0 HD11 LEU A 55 9.863 -6.885 -6.246 1.00 1.51 H new ATOM 0 HD12 LEU A 55 11.191 -5.885 -5.610 1.00 1.51 H new ATOM 0 HD13 LEU A 55 10.581 -7.262 -4.662 1.00 1.51 H new ATOM 0 HD21 LEU A 55 7.603 -6.734 -5.258 1.00 1.29 H new ATOM 0 HD22 LEU A 55 8.232 -7.102 -3.634 1.00 1.29 H new ATOM 0 HD23 LEU A 55 7.284 -5.621 -3.907 1.00 1.29 H new ATOM 816 N GLN A 56 11.174 -3.446 -5.908 1.00 1.35 N ATOM 817 CA GLN A 56 12.105 -3.455 -7.034 1.00 1.57 C ATOM 818 C GLN A 56 13.057 -2.258 -6.958 1.00 1.62 C ATOM 819 O GLN A 56 14.216 -2.351 -7.362 1.00 1.77 O ATOM 820 CB GLN A 56 11.343 -3.440 -8.363 1.00 1.75 C ATOM 821 CG GLN A 56 12.220 -3.728 -9.574 1.00 1.99 C ATOM 822 CD GLN A 56 11.904 -5.064 -10.217 1.00 2.23 C ATOM 823 OE1 GLN A 56 12.553 -6.071 -9.931 1.00 2.65 O ATOM 824 NE2 GLN A 56 10.901 -5.083 -11.089 1.00 2.75 N ATOM 0 H GLN A 56 10.196 -3.319 -6.170 1.00 1.35 H new ATOM 0 HA GLN A 56 12.694 -4.371 -6.980 1.00 1.57 H new ATOM 0 HB2 GLN A 56 10.543 -4.179 -8.321 1.00 1.75 H new ATOM 0 HB3 GLN A 56 10.871 -2.466 -8.490 1.00 1.75 H new ATOM 0 HG2 GLN A 56 12.089 -2.935 -10.310 1.00 1.99 H new ATOM 0 HG3 GLN A 56 13.267 -3.713 -9.272 1.00 1.99 H new ATOM 0 HE21 GLN A 56 10.390 -4.225 -11.297 1.00 2.75 H new ATOM 0 HE22 GLN A 56 10.643 -5.955 -11.550 1.00 2.75 H new ATOM 833 N SER A 57 12.557 -1.137 -6.425 1.00 1.55 N ATOM 834 CA SER A 57 13.360 0.079 -6.283 1.00 1.67 C ATOM 835 C SER A 57 14.458 -0.112 -5.237 1.00 1.67 C ATOM 836 O SER A 57 15.610 0.262 -5.461 1.00 1.86 O ATOM 837 CB SER A 57 12.469 1.260 -5.888 1.00 1.73 C ATOM 838 OG SER A 57 13.214 2.465 -5.813 1.00 2.27 O ATOM 0 H SER A 57 11.599 -1.049 -6.085 1.00 1.55 H new ATOM 0 HA SER A 57 13.829 0.289 -7.245 1.00 1.67 H new ATOM 0 HB2 SER A 57 11.665 1.371 -6.616 1.00 1.73 H new ATOM 0 HB3 SER A 57 12.001 1.059 -4.924 1.00 1.73 H new ATOM 0 HG SER A 57 12.619 3.202 -5.560 1.00 2.27 H new ATOM 844 N ARG A 58 14.093 -0.694 -4.092 1.00 1.56 N ATOM 845 CA ARG A 58 15.047 -0.932 -3.010 1.00 1.72 C ATOM 846 C ARG A 58 15.632 -2.353 -3.064 1.00 1.65 C ATOM 847 O ARG A 58 16.252 -2.811 -2.100 1.00 2.21 O ATOM 848 CB ARG A 58 14.370 -0.694 -1.657 1.00 2.06 C ATOM 849 CG ARG A 58 15.343 -0.598 -0.490 1.00 2.67 C ATOM 850 CD ARG A 58 14.924 -1.499 0.663 1.00 3.34 C ATOM 851 NE ARG A 58 14.444 -0.735 1.814 1.00 4.06 N ATOM 852 CZ ARG A 58 15.244 -0.139 2.704 1.00 4.74 C ATOM 853 NH1 ARG A 58 16.568 -0.207 2.578 1.00 4.89 N ATOM 854 NH2 ARG A 58 14.716 0.532 3.723 1.00 5.64 N ATOM 0 H ARG A 58 13.144 -1.008 -3.892 1.00 1.56 H new ATOM 0 HA ARG A 58 15.873 -0.231 -3.135 1.00 1.72 H new ATOM 0 HB2 ARG A 58 13.789 0.226 -1.709 1.00 2.06 H new ATOM 0 HB3 ARG A 58 13.667 -1.505 -1.466 1.00 2.06 H new ATOM 0 HG2 ARG A 58 16.343 -0.875 -0.825 1.00 2.67 H new ATOM 0 HG3 ARG A 58 15.398 0.434 -0.145 1.00 2.67 H new ATOM 0 HD2 ARG A 58 14.140 -2.177 0.326 1.00 3.34 H new ATOM 0 HD3 ARG A 58 15.770 -2.116 0.966 1.00 3.34 H new ATOM 0 HE ARG A 58 13.436 -0.652 1.946 1.00 4.06 H new ATOM 0 HH11 ARG A 58 16.980 -0.717 1.797 1.00 4.89 H new ATOM 0 HH12 ARG A 58 17.170 0.251 3.262 1.00 4.89 H new ATOM 0 HH21 ARG A 58 13.703 0.591 3.824 1.00 5.64 H new ATOM 0 HH22 ARG A 58 15.324 0.988 4.403 1.00 5.64 H new ATOM 868 N ALA A 59 15.444 -3.044 -4.191 1.00 1.80 N ATOM 869 CA ALA A 59 15.964 -4.401 -4.354 1.00 2.05 C ATOM 870 C ALA A 59 17.425 -4.380 -4.801 1.00 2.29 C ATOM 871 O ALA A 59 18.208 -5.252 -4.423 1.00 2.79 O ATOM 872 CB ALA A 59 15.115 -5.177 -5.354 1.00 2.41 C ATOM 0 H ALA A 59 14.937 -2.686 -5.001 1.00 1.80 H new ATOM 0 HA ALA A 59 15.914 -4.901 -3.387 1.00 2.05 H new ATOM 0 HB1 ALA A 59 15.514 -6.185 -5.465 1.00 2.41 H new ATOM 0 HB2 ALA A 59 14.087 -5.231 -4.994 1.00 2.41 H new ATOM 0 HB3 ALA A 59 15.135 -4.670 -6.319 1.00 2.41 H new ATOM 878 N ARG A 60 17.783 -3.380 -5.607 1.00 2.62 N ATOM 879 CA ARG A 60 19.150 -3.243 -6.107 1.00 3.23 C ATOM 880 C ARG A 60 20.135 -2.951 -4.971 1.00 3.45 C ATOM 881 O ARG A 60 21.142 -3.644 -4.831 1.00 3.81 O ATOM 882 CB ARG A 60 19.224 -2.141 -7.170 1.00 3.95 C ATOM 883 CG ARG A 60 20.045 -2.527 -8.388 1.00 4.72 C ATOM 884 CD ARG A 60 21.508 -2.142 -8.223 1.00 5.53 C ATOM 885 NE ARG A 60 21.919 -1.120 -9.184 1.00 6.27 N ATOM 886 CZ ARG A 60 22.237 -1.372 -10.458 1.00 6.96 C ATOM 887 NH1 ARG A 60 22.187 -2.615 -10.935 1.00 7.06 N ATOM 888 NH2 ARG A 60 22.604 -0.378 -11.259 1.00 7.83 N ATOM 0 H ARG A 60 17.144 -2.652 -5.928 1.00 2.62 H new ATOM 0 HA ARG A 60 19.434 -4.192 -6.561 1.00 3.23 H new ATOM 0 HB2 ARG A 60 18.213 -1.887 -7.489 1.00 3.95 H new ATOM 0 HB3 ARG A 60 19.652 -1.244 -6.723 1.00 3.95 H new ATOM 0 HG2 ARG A 60 19.968 -3.602 -8.554 1.00 4.72 H new ATOM 0 HG3 ARG A 60 19.637 -2.038 -9.272 1.00 4.72 H new ATOM 0 HD2 ARG A 60 21.674 -1.774 -7.210 1.00 5.53 H new ATOM 0 HD3 ARG A 60 22.132 -3.027 -8.347 1.00 5.53 H new ATOM 0 HE ARG A 60 21.966 -0.153 -8.862 1.00 6.27 H new ATOM 0 HH11 ARG A 60 21.904 -3.384 -10.327 1.00 7.06 H new ATOM 0 HH12 ARG A 60 22.431 -2.798 -11.908 1.00 7.06 H new ATOM 0 HH21 ARG A 60 22.643 0.577 -10.902 1.00 7.83 H new ATOM 0 HH22 ARG A 60 22.847 -0.569 -12.231 1.00 7.83 H new ATOM 902 N PRO A 61 19.862 -1.919 -4.140 1.00 3.90 N ATOM 903 CA PRO A 61 20.740 -1.556 -3.020 1.00 4.66 C ATOM 904 C PRO A 61 20.931 -2.703 -2.030 1.00 4.81 C ATOM 905 O PRO A 61 22.062 -3.046 -1.677 1.00 5.05 O ATOM 906 CB PRO A 61 20.016 -0.383 -2.349 1.00 5.46 C ATOM 907 CG PRO A 61 19.094 0.150 -3.390 1.00 5.22 C ATOM 908 CD PRO A 61 18.688 -1.031 -4.224 1.00 4.30 C ATOM 0 HA PRO A 61 21.744 -1.308 -3.364 1.00 4.66 H new ATOM 0 HB2 PRO A 61 19.467 -0.711 -1.467 1.00 5.46 H new ATOM 0 HB3 PRO A 61 20.722 0.380 -2.020 1.00 5.46 H new ATOM 0 HG2 PRO A 61 18.224 0.625 -2.936 1.00 5.22 H new ATOM 0 HG3 PRO A 61 19.588 0.907 -3.999 1.00 5.22 H new ATOM 0 HD2 PRO A 61 17.791 -1.511 -3.833 1.00 4.30 H new ATOM 0 HD3 PRO A 61 18.473 -0.743 -5.253 1.00 4.30 H new ATOM 916 N ALA A 62 19.821 -3.295 -1.586 1.00 5.17 N ATOM 917 CA ALA A 62 19.868 -4.404 -0.637 1.00 5.79 C ATOM 918 C ALA A 62 18.629 -5.288 -0.760 1.00 6.46 C ATOM 919 O ALA A 62 18.639 -6.290 -1.473 1.00 2.51 O ATOM 920 CB ALA A 62 20.004 -3.879 0.784 1.00 6.16 C ATOM 0 H ALA A 62 18.879 -3.024 -1.869 1.00 5.17 H new ATOM 0 HA ALA A 62 20.741 -5.012 -0.873 1.00 5.79 H new ATOM 0 HB1 ALA A 62 20.038 -4.717 1.480 1.00 6.16 H new ATOM 0 HB2 ALA A 62 20.922 -3.298 0.871 1.00 6.16 H new ATOM 0 HB3 ALA A 62 19.150 -3.245 1.021 1.00 6.16 H new TER 926 ALA A 62 HETATM 927 ZN ZN A 63 5.057 1.381 -3.277 1.00 1.00 ZN HETATM 928 ZN ZN A 64 -9.422 -1.931 -3.468 1.00 1.00 ZN