USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 75 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 18 HIS : no HD1:sc= 0.0169 K(o=0.42,f=-0.2) USER MOD Set 1.2: A 38 TYR OH : rot 117:sc= 0.405 USER MOD Set 2.1: A 13 THR OG1 : rot 77:sc= 0.0239 USER MOD Set 2.2: A 14 GLN : amide:sc= 0.544 K(o=0.57,f=-1.9) USER MOD Set 3.1: A 11 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 12 HIS : no HD1:sc= -0.49 X(o=-0.49,f=-0.022) USER MOD Single : A 4 HIS : no HD1:sc= -0.285 K(o=-0.29,f=-3!) USER MOD Single : A 6 ASN : amide:sc= -0.784 K(o=-0.78,f=-9.6!) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 26 GLN : amide:sc= -1.6! C(o=-1.6!,f=-4!) USER MOD Single : A 29 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00573) USER MOD Single : A 35 HIS : no HD1:sc= -0.221 X(o=-0.22,f=-0.32) USER MOD Single : A 36 SER OG : rot 44:sc= 0.468 USER MOD Single : A 45 HIS : no HE2:sc= -1.68 K(o=-1.7,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 27 N HIS A 4 -14.281 -3.694 -3.661 1.00 0.00 N ATOM 28 CA HIS A 4 -13.714 -2.856 -4.744 1.00 0.00 C ATOM 29 C HIS A 4 -12.549 -1.978 -4.258 1.00 0.00 C ATOM 30 O HIS A 4 -12.501 -1.565 -3.099 1.00 0.00 O ATOM 31 CB HIS A 4 -14.800 -1.967 -5.375 1.00 0.00 C ATOM 32 CG HIS A 4 -14.323 -1.381 -6.704 1.00 0.00 C ATOM 33 ND1 HIS A 4 -13.628 -2.027 -7.638 1.00 0.00 N ATOM 34 CD2 HIS A 4 -14.372 -0.101 -7.055 1.00 0.00 C ATOM 35 CE1 HIS A 4 -13.214 -1.148 -8.540 1.00 0.00 C ATOM 36 NE2 HIS A 4 -13.680 0.041 -8.183 1.00 0.00 N ATOM 0 HA HIS A 4 -13.324 -3.544 -5.495 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -15.706 -2.552 -5.535 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -15.058 -1.160 -4.689 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -14.883 0.686 -6.520 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -12.608 -1.362 -9.408 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -13.533 0.916 -8.687 1.00 0.00 H new ATOM 40 N PHE A 5 -11.700 -1.629 -5.213 1.00 0.00 N ATOM 41 CA PHE A 5 -10.413 -0.944 -4.976 1.00 0.00 C ATOM 42 C PHE A 5 -10.283 0.488 -5.524 1.00 0.00 C ATOM 43 O PHE A 5 -9.464 1.251 -5.025 1.00 0.00 O ATOM 44 CB PHE A 5 -9.259 -1.819 -5.478 1.00 0.00 C ATOM 45 CG PHE A 5 -9.314 -2.169 -6.970 1.00 0.00 C ATOM 46 CD1 PHE A 5 -8.649 -1.342 -7.906 1.00 0.00 C ATOM 47 CD2 PHE A 5 -9.937 -3.369 -7.375 1.00 0.00 C ATOM 48 CE1 PHE A 5 -8.614 -1.714 -9.268 1.00 0.00 C ATOM 49 CE2 PHE A 5 -9.910 -3.747 -8.735 1.00 0.00 C ATOM 50 CZ PHE A 5 -9.245 -2.918 -9.661 1.00 0.00 C ATOM 0 H PHE A 5 -11.879 -1.813 -6.200 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.370 -0.811 -3.895 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.319 -1.306 -5.275 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.248 -2.745 -4.903 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.170 -0.430 -7.580 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -10.432 -3.995 -6.648 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.115 -1.091 -9.996 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -10.391 -4.657 -9.061 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.216 -3.210 -10.700 1.00 0.00 H new ATOM 52 N ASN A 6 -11.007 0.810 -6.602 1.00 0.00 N ATOM 53 CA ASN A 6 -10.975 2.118 -7.298 1.00 0.00 C ATOM 54 C ASN A 6 -9.589 2.787 -7.424 1.00 0.00 C ATOM 55 O ASN A 6 -8.763 2.305 -8.213 1.00 0.00 O ATOM 56 CB ASN A 6 -12.097 3.021 -6.742 1.00 0.00 C ATOM 57 CG ASN A 6 -12.010 3.208 -5.213 1.00 0.00 C ATOM 58 OD1 ASN A 6 -11.284 4.030 -4.698 1.00 0.00 O ATOM 59 ND2 ASN A 6 -12.737 2.394 -4.478 1.00 0.00 N ATOM 0 H ASN A 6 -11.655 0.151 -7.034 1.00 0.00 H new ATOM 0 HA ASN A 6 -11.185 1.927 -8.350 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.046 3.996 -7.226 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -13.065 2.589 -6.996 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.694 2.450 -3.460 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -13.344 1.707 -4.926 1.00 0.00 H new ATOM 63 N ASP A 7 -9.312 3.817 -6.624 1.00 0.00 N ATOM 64 CA ASP A 7 -8.094 4.654 -6.650 1.00 0.00 C ATOM 65 C ASP A 7 -8.086 5.627 -5.469 1.00 0.00 C ATOM 66 O ASP A 7 -9.112 6.229 -5.139 1.00 0.00 O ATOM 67 CB ASP A 7 -7.987 5.440 -7.964 1.00 0.00 C ATOM 68 CG ASP A 7 -9.192 6.348 -8.254 1.00 0.00 C ATOM 69 OD1 ASP A 7 -10.193 5.811 -8.784 1.00 0.00 O ATOM 70 OD2 ASP A 7 -9.073 7.554 -7.982 1.00 0.00 O ATOM 0 H ASP A 7 -9.963 4.113 -5.897 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.235 3.987 -6.574 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.084 6.050 -7.937 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -7.871 4.735 -8.787 1.00 0.00 H new ATOM 72 N CYS A 8 -6.923 5.754 -4.841 1.00 0.00 N ATOM 73 CA CYS A 8 -6.720 6.692 -3.708 1.00 0.00 C ATOM 74 C CYS A 8 -6.648 8.180 -4.115 1.00 0.00 C ATOM 75 O CYS A 8 -6.000 8.508 -5.110 1.00 0.00 O ATOM 76 CB CYS A 8 -5.434 6.294 -2.979 1.00 0.00 C ATOM 77 SG CYS A 8 -3.948 6.336 -4.038 1.00 0.00 S ATOM 0 H CYS A 8 -6.090 5.220 -5.089 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.596 6.608 -3.065 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.285 6.964 -2.132 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.552 5.289 -2.574 1.00 0.00 H new ATOM 79 N PRO A 9 -7.303 9.068 -3.349 1.00 0.00 N ATOM 80 CA PRO A 9 -7.085 10.529 -3.428 1.00 0.00 C ATOM 81 C PRO A 9 -5.786 10.998 -2.750 1.00 0.00 C ATOM 82 O PRO A 9 -5.088 10.210 -2.117 1.00 0.00 O ATOM 83 CB PRO A 9 -8.332 11.125 -2.777 1.00 0.00 C ATOM 84 CG PRO A 9 -8.758 10.068 -1.758 1.00 0.00 C ATOM 85 CD PRO A 9 -8.461 8.756 -2.480 1.00 0.00 C ATOM 0 HA PRO A 9 -6.951 10.857 -4.459 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.114 12.078 -2.296 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.116 11.310 -3.511 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.195 10.154 -0.828 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.813 10.157 -1.501 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.225 7.959 -1.775 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.318 8.421 -3.065 1.00 0.00 H new ATOM 86 N ASP A 10 -5.563 12.312 -2.796 1.00 0.00 N ATOM 87 CA ASP A 10 -4.341 12.989 -2.293 1.00 0.00 C ATOM 88 C ASP A 10 -3.932 12.649 -0.846 1.00 0.00 C ATOM 89 O ASP A 10 -2.782 12.298 -0.597 1.00 0.00 O ATOM 90 CB ASP A 10 -4.451 14.514 -2.445 1.00 0.00 C ATOM 91 CG ASP A 10 -4.516 14.939 -3.907 1.00 0.00 C ATOM 92 OD1 ASP A 10 -5.621 14.770 -4.482 1.00 0.00 O ATOM 93 OD2 ASP A 10 -3.495 15.450 -4.414 1.00 0.00 O ATOM 0 H ASP A 10 -6.240 12.964 -3.193 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.547 12.590 -2.925 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.342 14.867 -1.925 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.594 14.989 -1.967 1.00 0.00 H new ATOM 95 N SER A 11 -4.909 12.565 0.054 1.00 0.00 N ATOM 96 CA SER A 11 -4.711 12.112 1.448 1.00 0.00 C ATOM 97 C SER A 11 -3.971 10.764 1.570 1.00 0.00 C ATOM 98 O SER A 11 -3.113 10.556 2.411 1.00 0.00 O ATOM 99 CB SER A 11 -6.077 11.988 2.131 1.00 0.00 C ATOM 100 OG SER A 11 -6.930 11.152 1.331 1.00 0.00 O ATOM 0 H SER A 11 -5.876 12.810 -0.157 1.00 0.00 H new ATOM 0 HA SER A 11 -4.082 12.860 1.930 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.961 11.562 3.128 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.526 12.973 2.255 1.00 0.00 H new ATOM 0 HG SER A 11 -7.805 11.068 1.764 1.00 0.00 H new ATOM 103 N HIS A 12 -4.229 9.911 0.579 1.00 0.00 N ATOM 104 CA HIS A 12 -3.852 8.495 0.596 1.00 0.00 C ATOM 105 C HIS A 12 -2.678 8.148 -0.337 1.00 0.00 C ATOM 106 O HIS A 12 -1.936 7.227 -0.030 1.00 0.00 O ATOM 107 CB HIS A 12 -5.110 7.682 0.292 1.00 0.00 C ATOM 108 CG HIS A 12 -6.217 7.927 1.327 1.00 0.00 C ATOM 109 ND1 HIS A 12 -6.041 8.203 2.618 1.00 0.00 N ATOM 110 CD2 HIS A 12 -7.523 7.945 1.078 1.00 0.00 C ATOM 111 CE1 HIS A 12 -7.238 8.400 3.168 1.00 0.00 C ATOM 112 NE2 HIS A 12 -8.149 8.236 2.210 1.00 0.00 N ATOM 0 H HIS A 12 -4.715 10.188 -0.274 1.00 0.00 H new ATOM 0 HA HIS A 12 -3.468 8.242 1.584 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.478 7.941 -0.701 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.860 6.621 0.272 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.991 7.756 0.123 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.434 8.647 4.201 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.159 8.320 2.328 1.00 0.00 H new ATOM 116 N THR A 13 -2.463 8.953 -1.378 1.00 0.00 N ATOM 117 CA THR A 13 -1.132 9.086 -2.021 1.00 0.00 C ATOM 118 C THR A 13 -0.048 9.680 -1.103 1.00 0.00 C ATOM 119 O THR A 13 1.139 9.472 -1.326 1.00 0.00 O ATOM 120 CB THR A 13 -1.184 9.918 -3.313 1.00 0.00 C ATOM 121 OG1 THR A 13 -1.926 11.122 -3.078 1.00 0.00 O ATOM 122 CG2 THR A 13 -1.756 9.127 -4.480 1.00 0.00 C ATOM 0 H THR A 13 -3.189 9.529 -1.804 1.00 0.00 H new ATOM 0 HA THR A 13 -0.854 8.058 -2.253 1.00 0.00 H new ATOM 0 HB THR A 13 -0.164 10.180 -3.594 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.366 11.761 -2.590 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.774 9.755 -5.371 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.134 8.251 -4.665 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.770 8.808 -4.241 1.00 0.00 H new ATOM 125 N GLN A 14 -0.474 10.516 -0.161 1.00 0.00 N ATOM 126 CA GLN A 14 0.409 11.031 0.891 1.00 0.00 C ATOM 127 C GLN A 14 0.593 10.167 2.147 1.00 0.00 C ATOM 128 O GLN A 14 1.406 10.477 3.012 1.00 0.00 O ATOM 129 CB GLN A 14 0.014 12.488 1.176 1.00 0.00 C ATOM 130 CG GLN A 14 0.646 13.469 0.173 1.00 0.00 C ATOM 131 CD GLN A 14 0.499 13.122 -1.316 1.00 0.00 C ATOM 132 OE1 GLN A 14 -0.568 13.176 -1.928 1.00 0.00 O ATOM 133 NE2 GLN A 14 1.549 12.617 -1.906 1.00 0.00 N ATOM 0 H GLN A 14 -1.434 10.856 -0.101 1.00 0.00 H new ATOM 0 HA GLN A 14 1.424 10.983 0.498 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.071 12.582 1.139 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.323 12.755 2.187 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.208 14.454 0.338 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.709 13.551 0.400 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.438 12.567 -1.409 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.480 12.273 -2.864 1.00 0.00 H new ATOM 137 N PHE A 15 -0.266 9.164 2.264 1.00 0.00 N ATOM 138 CA PHE A 15 0.079 7.860 2.885 1.00 0.00 C ATOM 139 C PHE A 15 1.079 7.075 2.016 1.00 0.00 C ATOM 140 O PHE A 15 2.214 6.849 2.426 1.00 0.00 O ATOM 141 CB PHE A 15 -1.232 7.093 3.154 1.00 0.00 C ATOM 142 CG PHE A 15 -1.156 5.586 3.479 1.00 0.00 C ATOM 143 CD1 PHE A 15 -0.135 5.041 4.291 1.00 0.00 C ATOM 144 CD2 PHE A 15 -2.159 4.758 2.921 1.00 0.00 C ATOM 145 CE1 PHE A 15 -0.104 3.645 4.521 1.00 0.00 C ATOM 146 CE2 PHE A 15 -2.128 3.365 3.160 1.00 0.00 C ATOM 147 CZ PHE A 15 -1.093 2.812 3.954 1.00 0.00 C ATOM 0 H PHE A 15 -1.230 9.216 1.934 1.00 0.00 H new ATOM 0 HA PHE A 15 0.589 8.012 3.836 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.738 7.585 3.984 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.869 7.210 2.278 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.613 5.683 4.731 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.944 5.188 2.316 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.677 3.216 5.131 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.890 2.725 2.739 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.060 1.746 4.127 1.00 0.00 H new ATOM 149 N CYS A 16 0.662 6.734 0.794 1.00 0.00 N ATOM 150 CA CYS A 16 1.454 5.927 -0.147 1.00 0.00 C ATOM 151 C CYS A 16 2.316 6.800 -1.082 1.00 0.00 C ATOM 152 O CYS A 16 2.073 6.906 -2.287 1.00 0.00 O ATOM 153 CB CYS A 16 0.489 5.053 -0.943 1.00 0.00 C ATOM 154 SG CYS A 16 -0.431 3.824 0.048 1.00 0.00 S ATOM 0 H CYS A 16 -0.246 7.013 0.423 1.00 0.00 H new ATOM 0 HA CYS A 16 2.155 5.307 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.228 5.698 -1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.050 4.528 -1.716 1.00 0.00 H new ATOM 156 N PHE A 17 3.441 7.234 -0.534 1.00 0.00 N ATOM 157 CA PHE A 17 4.324 8.254 -1.148 1.00 0.00 C ATOM 158 C PHE A 17 4.806 7.874 -2.553 1.00 0.00 C ATOM 159 O PHE A 17 4.713 8.660 -3.496 1.00 0.00 O ATOM 160 CB PHE A 17 5.518 8.538 -0.235 1.00 0.00 C ATOM 161 CG PHE A 17 5.097 9.094 1.136 1.00 0.00 C ATOM 162 CD1 PHE A 17 4.843 10.470 1.274 1.00 0.00 C ATOM 163 CD2 PHE A 17 5.089 8.230 2.251 1.00 0.00 C ATOM 164 CE1 PHE A 17 4.576 11.001 2.564 1.00 0.00 C ATOM 165 CE2 PHE A 17 4.814 8.752 3.534 1.00 0.00 C ATOM 166 CZ PHE A 17 4.568 10.137 3.679 1.00 0.00 C ATOM 0 H PHE A 17 3.785 6.892 0.363 1.00 0.00 H new ATOM 0 HA PHE A 17 3.724 9.157 -1.262 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.087 7.619 -0.091 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.182 9.251 -0.723 1.00 0.00 H new ATOM 0 HD1 PHE A 17 4.851 11.116 0.409 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.292 7.177 2.124 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.381 12.056 2.690 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.792 8.101 4.395 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.370 10.541 4.661 1.00 0.00 H new ATOM 168 N HIS A 18 5.363 6.669 -2.657 1.00 0.00 N ATOM 169 CA HIS A 18 5.650 5.999 -3.937 1.00 0.00 C ATOM 170 C HIS A 18 4.838 4.693 -4.043 1.00 0.00 C ATOM 171 O HIS A 18 5.343 3.607 -4.338 1.00 0.00 O ATOM 172 CB HIS A 18 7.167 5.749 -4.011 1.00 0.00 C ATOM 173 CG HIS A 18 7.995 7.000 -3.711 1.00 0.00 C ATOM 174 ND1 HIS A 18 8.231 8.015 -4.544 1.00 0.00 N ATOM 175 CD2 HIS A 18 8.597 7.278 -2.558 1.00 0.00 C ATOM 176 CE1 HIS A 18 8.985 8.906 -3.914 1.00 0.00 C ATOM 177 NE2 HIS A 18 9.204 8.452 -2.688 1.00 0.00 N ATOM 0 H HIS A 18 5.635 6.116 -1.844 1.00 0.00 H new ATOM 0 HA HIS A 18 5.354 6.622 -4.781 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.435 4.964 -3.303 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.421 5.382 -5.005 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.593 6.659 -1.673 1.00 0.00 H new ATOM 0 HE1 HIS A 18 9.354 9.834 -4.326 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.747 8.925 -1.966 1.00 0.00 H new ATOM 181 N GLY A 19 3.554 4.865 -3.754 1.00 0.00 N ATOM 182 CA GLY A 19 2.545 3.785 -3.798 1.00 0.00 C ATOM 183 C GLY A 19 1.315 4.240 -4.587 1.00 0.00 C ATOM 184 O GLY A 19 0.576 5.130 -4.185 1.00 0.00 O ATOM 0 H GLY A 19 3.167 5.767 -3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.974 2.896 -4.260 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.254 3.508 -2.785 1.00 0.00 H new ATOM 186 N THR A 20 1.111 3.559 -5.704 1.00 0.00 N ATOM 187 CA THR A 20 -0.112 3.676 -6.528 1.00 0.00 C ATOM 188 C THR A 20 -1.278 2.947 -5.836 1.00 0.00 C ATOM 189 O THR A 20 -1.462 1.735 -5.979 1.00 0.00 O ATOM 190 CB THR A 20 0.166 3.116 -7.914 1.00 0.00 C ATOM 191 OG1 THR A 20 0.951 1.925 -7.893 1.00 0.00 O ATOM 192 CG2 THR A 20 0.844 4.208 -8.752 1.00 0.00 C ATOM 0 H THR A 20 1.790 2.898 -6.080 1.00 0.00 H new ATOM 0 HA THR A 20 -0.398 4.722 -6.636 1.00 0.00 H new ATOM 0 HB THR A 20 -0.785 2.828 -8.361 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.095 1.612 -8.810 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.051 3.824 -9.751 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.184 5.073 -8.825 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.779 4.504 -8.276 1.00 0.00 H new ATOM 195 N CYS A 21 -1.823 3.673 -4.879 1.00 0.00 N ATOM 196 CA CYS A 21 -2.756 3.133 -3.875 1.00 0.00 C ATOM 197 C CYS A 21 -4.202 2.897 -4.326 1.00 0.00 C ATOM 198 O CYS A 21 -4.796 3.659 -5.080 1.00 0.00 O ATOM 199 CB CYS A 21 -2.717 3.940 -2.572 1.00 0.00 C ATOM 200 SG CYS A 21 -2.498 5.753 -2.736 1.00 0.00 S ATOM 0 H CYS A 21 -1.636 4.669 -4.765 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.369 2.128 -3.704 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.645 3.756 -2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.905 3.553 -1.956 1.00 0.00 H new ATOM 202 N ARG A 22 -4.752 1.865 -3.707 1.00 0.00 N ATOM 203 CA ARG A 22 -6.125 1.387 -3.952 1.00 0.00 C ATOM 204 C ARG A 22 -6.962 1.498 -2.676 1.00 0.00 C ATOM 205 O ARG A 22 -6.625 0.930 -1.638 1.00 0.00 O ATOM 206 CB ARG A 22 -6.063 -0.070 -4.425 1.00 0.00 C ATOM 207 CG ARG A 22 -5.420 -0.200 -5.805 1.00 0.00 C ATOM 208 CD ARG A 22 -5.218 -1.670 -6.174 1.00 0.00 C ATOM 209 NE ARG A 22 -4.625 -1.742 -7.528 1.00 0.00 N ATOM 210 CZ ARG A 22 -4.075 -2.813 -8.100 1.00 0.00 C ATOM 211 NH1 ARG A 22 -3.935 -3.965 -7.466 1.00 0.00 N ATOM 212 NH2 ARG A 22 -3.593 -2.717 -9.333 1.00 0.00 N ATOM 0 H ARG A 22 -4.256 1.317 -3.004 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.596 2.001 -4.719 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.497 -0.661 -3.705 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.071 -0.484 -4.455 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.050 0.284 -6.552 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.460 0.317 -5.814 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.565 -2.155 -5.449 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.170 -2.200 -6.150 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.639 -0.884 -8.080 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.254 -4.058 -6.502 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.508 -4.760 -7.941 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.646 -1.830 -9.833 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.170 -3.530 -9.780 1.00 0.00 H new ATOM 219 N PHE A 23 -8.065 2.230 -2.801 1.00 0.00 N ATOM 220 CA PHE A 23 -9.020 2.433 -1.705 1.00 0.00 C ATOM 221 C PHE A 23 -9.998 1.244 -1.655 1.00 0.00 C ATOM 222 O PHE A 23 -11.066 1.215 -2.272 1.00 0.00 O ATOM 223 CB PHE A 23 -9.739 3.774 -1.867 1.00 0.00 C ATOM 224 CG PHE A 23 -10.511 4.164 -0.604 1.00 0.00 C ATOM 225 CD1 PHE A 23 -9.828 4.804 0.448 1.00 0.00 C ATOM 226 CD2 PHE A 23 -11.877 3.819 -0.481 1.00 0.00 C ATOM 227 CE1 PHE A 23 -10.512 5.080 1.659 1.00 0.00 C ATOM 228 CE2 PHE A 23 -12.562 4.092 0.721 1.00 0.00 C ATOM 229 CZ PHE A 23 -11.866 4.720 1.786 1.00 0.00 C ATOM 0 H PHE A 23 -8.327 2.703 -3.666 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.492 2.472 -0.752 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -9.011 4.550 -2.102 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.427 3.717 -2.710 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -8.791 5.083 0.333 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -12.394 3.348 -1.304 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -9.998 5.563 2.477 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.603 3.826 0.830 1.00 0.00 H new ATOM 0 HZ PHE A 23 -12.385 4.925 2.711 1.00 0.00 H new ATOM 231 N LEU A 24 -9.516 0.228 -0.946 1.00 0.00 N ATOM 232 CA LEU A 24 -10.220 -1.055 -0.718 1.00 0.00 C ATOM 233 C LEU A 24 -11.400 -0.896 0.230 1.00 0.00 C ATOM 234 O LEU A 24 -11.323 -1.155 1.433 1.00 0.00 O ATOM 235 CB LEU A 24 -9.192 -2.085 -0.230 1.00 0.00 C ATOM 236 CG LEU A 24 -8.273 -2.496 -1.387 1.00 0.00 C ATOM 237 CD1 LEU A 24 -6.914 -2.955 -0.861 1.00 0.00 C ATOM 238 CD2 LEU A 24 -8.932 -3.573 -2.257 1.00 0.00 C ATOM 0 H LEU A 24 -8.601 0.263 -0.497 1.00 0.00 H new ATOM 0 HA LEU A 24 -10.658 -1.410 -1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.601 -1.664 0.583 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.704 -2.961 0.168 1.00 0.00 H new ATOM 0 HG LEU A 24 -8.107 -1.623 -2.018 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.278 -3.242 -1.698 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.443 -2.141 -0.310 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.050 -3.810 -0.199 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.259 -3.846 -3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.143 -4.453 -1.649 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.863 -3.187 -2.671 1.00 0.00 H new ATOM 240 N VAL A 25 -12.533 -0.596 -0.401 1.00 0.00 N ATOM 241 CA VAL A 25 -13.739 -0.009 0.231 1.00 0.00 C ATOM 242 C VAL A 25 -14.268 -0.894 1.368 1.00 0.00 C ATOM 243 O VAL A 25 -14.490 -0.416 2.474 1.00 0.00 O ATOM 244 CB VAL A 25 -14.878 0.219 -0.786 1.00 0.00 C ATOM 245 CG1 VAL A 25 -16.007 1.064 -0.181 1.00 0.00 C ATOM 246 CG2 VAL A 25 -14.411 0.921 -2.055 1.00 0.00 C ATOM 0 H VAL A 25 -12.653 -0.756 -1.401 1.00 0.00 H new ATOM 0 HA VAL A 25 -13.425 0.954 0.633 1.00 0.00 H new ATOM 0 HB VAL A 25 -15.235 -0.779 -1.040 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -16.793 1.206 -0.923 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -16.418 0.553 0.690 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -15.613 2.035 0.121 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -15.257 1.053 -2.730 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -13.995 1.896 -1.800 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -13.646 0.318 -2.544 1.00 0.00 H new ATOM 248 N GLN A 26 -14.325 -2.194 1.102 1.00 0.00 N ATOM 249 CA GLN A 26 -14.777 -3.222 2.060 1.00 0.00 C ATOM 250 C GLN A 26 -14.027 -3.301 3.409 1.00 0.00 C ATOM 251 O GLN A 26 -14.533 -3.837 4.379 1.00 0.00 O ATOM 252 CB GLN A 26 -14.856 -4.600 1.380 1.00 0.00 C ATOM 253 CG GLN A 26 -13.537 -5.252 0.941 1.00 0.00 C ATOM 254 CD GLN A 26 -12.685 -4.474 -0.069 1.00 0.00 C ATOM 255 OE1 GLN A 26 -13.134 -3.758 -0.950 1.00 0.00 O ATOM 256 NE2 GLN A 26 -11.384 -4.607 0.068 1.00 0.00 N ATOM 0 H GLN A 26 -14.055 -2.581 0.198 1.00 0.00 H new ATOM 0 HA GLN A 26 -15.772 -2.886 2.353 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -15.358 -5.284 2.064 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -15.493 -4.505 0.501 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.933 -5.429 1.831 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -13.766 -6.228 0.512 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -11.007 -5.205 0.804 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.752 -4.112 -0.561 1.00 0.00 H new ATOM 260 N GLU A 27 -12.800 -2.785 3.407 1.00 0.00 N ATOM 261 CA GLU A 27 -11.975 -2.560 4.610 1.00 0.00 C ATOM 262 C GLU A 27 -11.657 -1.081 4.920 1.00 0.00 C ATOM 263 O GLU A 27 -10.887 -0.769 5.827 1.00 0.00 O ATOM 264 CB GLU A 27 -10.644 -3.293 4.467 1.00 0.00 C ATOM 265 CG GLU A 27 -10.715 -4.771 4.860 1.00 0.00 C ATOM 266 CD GLU A 27 -11.374 -5.650 3.786 1.00 0.00 C ATOM 267 OE1 GLU A 27 -10.777 -5.741 2.688 1.00 0.00 O ATOM 268 OE2 GLU A 27 -12.468 -6.179 4.060 1.00 0.00 O ATOM 0 H GLU A 27 -12.331 -2.501 2.547 1.00 0.00 H new ATOM 0 HA GLU A 27 -12.579 -2.938 5.434 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -10.305 -3.216 3.434 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.897 -2.796 5.086 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.707 -5.138 5.053 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.273 -4.867 5.792 1.00 0.00 H new ATOM 270 N ASP A 28 -12.180 -0.185 4.092 1.00 0.00 N ATOM 271 CA ASP A 28 -11.851 1.250 3.965 1.00 0.00 C ATOM 272 C ASP A 28 -10.352 1.574 3.845 1.00 0.00 C ATOM 273 O ASP A 28 -9.939 2.730 3.956 1.00 0.00 O ATOM 274 CB ASP A 28 -12.579 2.056 5.050 1.00 0.00 C ATOM 275 CG ASP A 28 -12.136 1.770 6.491 1.00 0.00 C ATOM 276 OD1 ASP A 28 -11.091 2.323 6.890 1.00 0.00 O ATOM 277 OD2 ASP A 28 -12.884 1.028 7.164 1.00 0.00 O ATOM 0 H ASP A 28 -12.908 -0.456 3.431 1.00 0.00 H new ATOM 0 HA ASP A 28 -12.228 1.570 2.994 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -12.436 3.117 4.848 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.648 1.858 4.970 1.00 0.00 H new ATOM 279 N LYS A 29 -9.649 0.605 3.269 1.00 0.00 N ATOM 280 CA LYS A 29 -8.171 0.532 3.320 1.00 0.00 C ATOM 281 C LYS A 29 -7.495 1.118 2.060 1.00 0.00 C ATOM 282 O LYS A 29 -7.524 0.483 1.008 1.00 0.00 O ATOM 283 CB LYS A 29 -7.749 -0.927 3.579 1.00 0.00 C ATOM 284 CG LYS A 29 -6.247 -1.109 3.798 1.00 0.00 C ATOM 285 CD LYS A 29 -5.728 -0.404 5.054 1.00 0.00 C ATOM 286 CE LYS A 29 -4.200 -0.411 5.147 1.00 0.00 C ATOM 287 NZ LYS A 29 -3.698 -1.784 5.325 1.00 0.00 N ATOM 0 H LYS A 29 -10.078 -0.160 2.749 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.825 1.158 4.143 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.281 -1.299 4.455 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.060 -1.540 2.733 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.024 -2.174 3.869 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.711 -0.728 2.928 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.084 0.626 5.060 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.144 -0.890 5.937 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.773 0.024 4.243 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.878 0.211 5.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.663 -1.765 5.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.117 -2.198 6.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.959 -2.359 4.499 1.00 0.00 H new ATOM 291 N PRO A 30 -6.840 2.284 2.192 1.00 0.00 N ATOM 292 CA PRO A 30 -6.189 2.975 1.046 1.00 0.00 C ATOM 293 C PRO A 30 -4.771 2.455 0.732 1.00 0.00 C ATOM 294 O PRO A 30 -3.871 3.235 0.409 1.00 0.00 O ATOM 295 CB PRO A 30 -6.208 4.432 1.487 1.00 0.00 C ATOM 296 CG PRO A 30 -6.011 4.373 3.003 1.00 0.00 C ATOM 297 CD PRO A 30 -6.804 3.129 3.399 1.00 0.00 C ATOM 0 HA PRO A 30 -6.706 2.803 0.102 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.415 5.003 1.005 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -7.151 4.914 1.227 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.958 4.284 3.271 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -6.390 5.268 3.495 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.327 2.608 4.229 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.811 3.392 3.724 1.00 0.00 H new ATOM 298 N ALA A 31 -4.653 1.138 0.644 1.00 0.00 N ATOM 299 CA ALA A 31 -3.338 0.466 0.671 1.00 0.00 C ATOM 300 C ALA A 31 -2.582 0.523 -0.664 1.00 0.00 C ATOM 301 O ALA A 31 -3.180 0.496 -1.745 1.00 0.00 O ATOM 302 CB ALA A 31 -3.490 -0.977 1.150 1.00 0.00 C ATOM 0 H ALA A 31 -5.446 0.503 0.553 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.725 1.024 1.379 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -2.513 -1.460 1.165 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.914 -0.984 2.154 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.152 -1.517 0.473 1.00 0.00 H new ATOM 304 N CYS A 32 -1.264 0.547 -0.542 1.00 0.00 N ATOM 305 CA CYS A 32 -0.336 0.900 -1.626 1.00 0.00 C ATOM 306 C CYS A 32 -0.031 -0.278 -2.566 1.00 0.00 C ATOM 307 O CYS A 32 0.191 -1.400 -2.121 1.00 0.00 O ATOM 308 CB CYS A 32 0.997 1.357 -1.050 1.00 0.00 C ATOM 309 SG CYS A 32 0.985 2.425 0.437 1.00 0.00 S ATOM 0 H CYS A 32 -0.790 0.317 0.331 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.831 1.690 -2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.579 0.466 -0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.533 1.889 -1.836 1.00 0.00 H new ATOM 311 N VAL A 33 0.105 0.047 -3.848 1.00 0.00 N ATOM 312 CA VAL A 33 0.955 -0.747 -4.773 1.00 0.00 C ATOM 313 C VAL A 33 2.273 0.021 -4.917 1.00 0.00 C ATOM 314 O VAL A 33 2.300 1.081 -5.528 1.00 0.00 O ATOM 315 CB VAL A 33 0.257 -0.924 -6.141 1.00 0.00 C ATOM 316 CG1 VAL A 33 1.118 -1.747 -7.110 1.00 0.00 C ATOM 317 CG2 VAL A 33 -1.102 -1.607 -6.001 1.00 0.00 C ATOM 0 H VAL A 33 -0.354 0.848 -4.283 1.00 0.00 H new ATOM 0 HA VAL A 33 1.133 -1.750 -4.385 1.00 0.00 H new ATOM 0 HB VAL A 33 0.115 0.080 -6.540 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.596 -1.851 -8.061 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.069 -1.240 -7.272 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.300 -2.734 -6.686 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.559 -1.712 -6.985 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.970 -2.593 -5.555 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.748 -1.004 -5.363 1.00 0.00 H new ATOM 319 N CYS A 34 3.319 -0.430 -4.227 1.00 0.00 N ATOM 320 CA CYS A 34 4.646 0.218 -4.346 1.00 0.00 C ATOM 321 C CYS A 34 5.148 0.231 -5.795 1.00 0.00 C ATOM 322 O CYS A 34 5.004 -0.746 -6.521 1.00 0.00 O ATOM 323 CB CYS A 34 5.721 -0.426 -3.474 1.00 0.00 C ATOM 324 SG CYS A 34 5.562 -0.210 -1.665 1.00 0.00 S ATOM 0 H CYS A 34 3.288 -1.225 -3.589 1.00 0.00 H new ATOM 0 HA CYS A 34 4.483 1.237 -3.995 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.735 -1.495 -3.688 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.688 -0.027 -3.779 1.00 0.00 H new ATOM 326 N HIS A 35 5.655 1.394 -6.190 1.00 0.00 N ATOM 327 CA HIS A 35 6.305 1.599 -7.493 1.00 0.00 C ATOM 328 C HIS A 35 7.483 0.623 -7.705 1.00 0.00 C ATOM 329 O HIS A 35 8.042 0.073 -6.752 1.00 0.00 O ATOM 330 CB HIS A 35 6.847 3.034 -7.594 1.00 0.00 C ATOM 331 CG HIS A 35 5.844 4.180 -7.689 1.00 0.00 C ATOM 332 ND1 HIS A 35 6.179 5.398 -8.086 1.00 0.00 N ATOM 333 CD2 HIS A 35 4.577 4.240 -7.273 1.00 0.00 C ATOM 334 CE1 HIS A 35 5.147 6.204 -7.921 1.00 0.00 C ATOM 335 NE2 HIS A 35 4.139 5.484 -7.435 1.00 0.00 N ATOM 0 H HIS A 35 5.629 2.234 -5.613 1.00 0.00 H new ATOM 0 HA HIS A 35 5.551 1.417 -8.258 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.476 3.214 -6.722 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.494 3.084 -8.470 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.005 3.416 -6.872 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.125 7.261 -8.141 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.201 5.825 -7.225 1.00 0.00 H new ATOM 339 N SER A 36 7.914 0.510 -8.958 1.00 0.00 N ATOM 340 CA SER A 36 9.002 -0.378 -9.402 1.00 0.00 C ATOM 341 C SER A 36 10.289 -0.227 -8.576 1.00 0.00 C ATOM 342 O SER A 36 10.940 0.826 -8.598 1.00 0.00 O ATOM 343 CB SER A 36 9.313 -0.093 -10.875 1.00 0.00 C ATOM 344 OG SER A 36 9.622 1.294 -11.018 1.00 0.00 O ATOM 0 H SER A 36 7.507 1.048 -9.723 1.00 0.00 H new ATOM 0 HA SER A 36 8.654 -1.401 -9.261 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.152 -0.703 -11.209 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.459 -0.356 -11.499 1.00 0.00 H new ATOM 0 HG SER A 36 10.214 1.574 -10.289 1.00 0.00 H new ATOM 347 N GLY A 37 10.535 -1.254 -7.764 1.00 0.00 N ATOM 348 CA GLY A 37 11.731 -1.357 -6.901 1.00 0.00 C ATOM 349 C GLY A 37 11.651 -0.600 -5.559 1.00 0.00 C ATOM 350 O GLY A 37 12.678 -0.359 -4.920 1.00 0.00 O ATOM 0 H GLY A 37 9.907 -2.053 -7.679 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.917 -2.411 -6.693 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.592 -0.985 -7.457 1.00 0.00 H new ATOM 352 N TYR A 38 10.437 -0.302 -5.122 1.00 0.00 N ATOM 353 CA TYR A 38 10.171 0.304 -3.802 1.00 0.00 C ATOM 354 C TYR A 38 9.542 -0.661 -2.795 1.00 0.00 C ATOM 355 O TYR A 38 8.885 -1.638 -3.161 1.00 0.00 O ATOM 356 CB TYR A 38 9.285 1.548 -3.951 1.00 0.00 C ATOM 357 CG TYR A 38 10.015 2.723 -4.597 1.00 0.00 C ATOM 358 CD1 TYR A 38 9.928 2.882 -5.989 1.00 0.00 C ATOM 359 CD2 TYR A 38 10.438 3.791 -3.770 1.00 0.00 C ATOM 360 CE1 TYR A 38 10.162 4.154 -6.565 1.00 0.00 C ATOM 361 CE2 TYR A 38 10.693 5.056 -4.334 1.00 0.00 C ATOM 362 CZ TYR A 38 10.501 5.233 -5.729 1.00 0.00 C ATOM 363 OH TYR A 38 10.471 6.490 -6.220 1.00 0.00 O ATOM 0 H TYR A 38 9.593 -0.471 -5.670 1.00 0.00 H new ATOM 0 HA TYR A 38 11.146 0.582 -3.401 1.00 0.00 H new ATOM 0 HB2 TYR A 38 8.411 1.296 -4.551 1.00 0.00 H new ATOM 0 HB3 TYR A 38 8.921 1.849 -2.968 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.684 2.038 -6.617 1.00 0.00 H new ATOM 0 HD2 TYR A 38 10.565 3.636 -2.709 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.081 4.294 -7.633 1.00 0.00 H new ATOM 0 HE2 TYR A 38 11.028 5.876 -3.716 1.00 0.00 H new ATOM 0 HH TYR A 38 9.794 7.012 -5.741 1.00 0.00 H new ATOM 366 N VAL A 39 9.796 -0.376 -1.520 1.00 0.00 N ATOM 367 CA VAL A 39 9.246 -1.128 -0.369 1.00 0.00 C ATOM 368 C VAL A 39 8.377 -0.311 0.602 1.00 0.00 C ATOM 369 O VAL A 39 8.532 0.899 0.725 1.00 0.00 O ATOM 370 CB VAL A 39 10.306 -1.985 0.358 1.00 0.00 C ATOM 371 CG1 VAL A 39 10.623 -3.248 -0.442 1.00 0.00 C ATOM 372 CG2 VAL A 39 11.579 -1.228 0.751 1.00 0.00 C ATOM 0 H VAL A 39 10.400 0.397 -1.241 1.00 0.00 H new ATOM 0 HA VAL A 39 8.543 -1.820 -0.833 1.00 0.00 H new ATOM 0 HB VAL A 39 9.853 -2.271 1.307 1.00 0.00 H new ATOM 0 HG11 VAL A 39 11.372 -3.836 0.088 1.00 0.00 H new ATOM 0 HG12 VAL A 39 9.715 -3.839 -0.563 1.00 0.00 H new ATOM 0 HG13 VAL A 39 11.008 -2.970 -1.423 1.00 0.00 H new ATOM 0 HG21 VAL A 39 12.266 -1.908 1.255 1.00 0.00 H new ATOM 0 HG22 VAL A 39 12.056 -0.829 -0.144 1.00 0.00 H new ATOM 0 HG23 VAL A 39 11.322 -0.408 1.422 1.00 0.00 H new ATOM 374 N GLY A 40 7.657 -1.053 1.430 1.00 0.00 N ATOM 375 CA GLY A 40 6.206 -0.852 1.611 1.00 0.00 C ATOM 376 C GLY A 40 5.699 -0.168 2.883 1.00 0.00 C ATOM 377 O GLY A 40 6.275 0.791 3.383 1.00 0.00 O ATOM 0 H GLY A 40 8.046 -1.807 1.996 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.847 -0.272 0.761 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.730 -1.831 1.553 1.00 0.00 H new ATOM 379 N ALA A 41 4.498 -0.630 3.245 1.00 0.00 N ATOM 380 CA ALA A 41 3.521 0.034 4.140 1.00 0.00 C ATOM 381 C ALA A 41 3.023 1.383 3.614 1.00 0.00 C ATOM 382 O ALA A 41 1.891 1.490 3.155 1.00 0.00 O ATOM 383 CB ALA A 41 4.003 0.122 5.603 1.00 0.00 C ATOM 0 H ALA A 41 4.154 -1.528 2.906 1.00 0.00 H new ATOM 0 HA ALA A 41 2.652 -0.624 4.139 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.243 0.618 6.207 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.176 -0.882 5.990 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.931 0.692 5.647 1.00 0.00 H new ATOM 385 N ARG A 42 3.937 2.360 3.576 1.00 0.00 N ATOM 386 CA ARG A 42 3.738 3.709 3.010 1.00 0.00 C ATOM 387 C ARG A 42 4.525 3.993 1.722 1.00 0.00 C ATOM 388 O ARG A 42 4.404 5.067 1.132 1.00 0.00 O ATOM 389 CB ARG A 42 4.028 4.796 4.075 1.00 0.00 C ATOM 390 CG ARG A 42 5.400 4.740 4.762 1.00 0.00 C ATOM 391 CD ARG A 42 5.396 3.781 5.958 1.00 0.00 C ATOM 392 NE ARG A 42 6.679 3.820 6.682 1.00 0.00 N ATOM 393 CZ ARG A 42 7.509 2.801 6.890 1.00 0.00 C ATOM 394 NH1 ARG A 42 7.306 1.594 6.391 1.00 0.00 N ATOM 395 NH2 ARG A 42 8.609 2.990 7.605 1.00 0.00 N ATOM 0 H ARG A 42 4.876 2.232 3.953 1.00 0.00 H new ATOM 0 HA ARG A 42 2.688 3.743 2.718 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.924 5.772 3.602 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.259 4.732 4.845 1.00 0.00 H new ATOM 0 HG2 ARG A 42 6.155 4.422 4.043 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.680 5.739 5.097 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.585 4.046 6.637 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.202 2.766 5.612 1.00 0.00 H new ATOM 0 HE ARG A 42 6.960 4.723 7.064 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.483 1.411 5.817 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.973 0.845 6.580 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.814 3.911 7.991 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.250 2.214 7.769 1.00 0.00 H new ATOM 402 N CYS A 43 5.348 3.024 1.309 1.00 0.00 N ATOM 403 CA CYS A 43 6.268 3.093 0.144 1.00 0.00 C ATOM 404 C CYS A 43 7.048 4.428 0.117 1.00 0.00 C ATOM 405 O CYS A 43 6.755 5.348 -0.651 1.00 0.00 O ATOM 406 CB CYS A 43 5.518 2.896 -1.185 1.00 0.00 C ATOM 407 SG CYS A 43 4.413 1.444 -1.312 1.00 0.00 S ATOM 0 H CYS A 43 5.402 2.127 1.791 1.00 0.00 H new ATOM 0 HA CYS A 43 6.981 2.277 0.259 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.924 3.790 -1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 43 6.257 2.829 -1.984 1.00 0.00 H new ATOM 409 N GLU A 44 7.936 4.580 1.101 1.00 0.00 N ATOM 410 CA GLU A 44 8.880 5.714 1.151 1.00 0.00 C ATOM 411 C GLU A 44 10.349 5.217 1.152 1.00 0.00 C ATOM 412 O GLU A 44 11.282 5.913 1.543 1.00 0.00 O ATOM 413 CB GLU A 44 8.525 6.558 2.391 1.00 0.00 C ATOM 414 CG GLU A 44 9.243 7.909 2.518 1.00 0.00 C ATOM 415 CD GLU A 44 8.902 8.910 1.413 1.00 0.00 C ATOM 416 OE1 GLU A 44 9.547 8.866 0.342 1.00 0.00 O ATOM 417 OE2 GLU A 44 8.040 9.772 1.702 1.00 0.00 O ATOM 0 H GLU A 44 8.027 3.931 1.882 1.00 0.00 H new ATOM 0 HA GLU A 44 8.791 6.338 0.262 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.450 6.740 2.386 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.744 5.968 3.281 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.992 8.351 3.482 1.00 0.00 H new ATOM 0 HG3 GLU A 44 10.319 7.737 2.516 1.00 0.00 H new ATOM 419 N HIS A 45 10.529 4.001 0.655 1.00 0.00 N ATOM 420 CA HIS A 45 11.753 3.210 0.825 1.00 0.00 C ATOM 421 C HIS A 45 12.023 2.496 -0.504 1.00 0.00 C ATOM 422 O HIS A 45 11.071 2.026 -1.139 1.00 0.00 O ATOM 423 CB HIS A 45 11.526 2.146 1.893 1.00 0.00 C ATOM 424 CG HIS A 45 10.888 2.669 3.175 1.00 0.00 C ATOM 425 ND1 HIS A 45 11.142 3.810 3.817 1.00 0.00 N ATOM 426 CD2 HIS A 45 9.806 2.124 3.694 1.00 0.00 C ATOM 427 CE1 HIS A 45 10.210 3.961 4.750 1.00 0.00 C ATOM 428 NE2 HIS A 45 9.384 2.934 4.675 1.00 0.00 N ATOM 0 H HIS A 45 9.814 3.520 0.108 1.00 0.00 H new ATOM 0 HA HIS A 45 12.584 3.853 1.116 1.00 0.00 H new ATOM 0 HB2 HIS A 45 10.892 1.362 1.479 1.00 0.00 H new ATOM 0 HB3 HIS A 45 12.483 1.685 2.139 1.00 0.00 H new ATOM 0 HD1 HIS A 45 11.913 4.450 3.626 1.00 0.00 H new ATOM 0 HD2 HIS A 45 9.345 1.197 3.386 1.00 0.00 H new ATOM 0 HE1 HIS A 45 10.140 4.781 5.449 1.00 0.00 H new ATOM 432 N ALA A 46 13.287 2.344 -0.861 1.00 0.00 N ATOM 433 CA ALA A 46 13.663 1.569 -2.060 1.00 0.00 C ATOM 434 C ALA A 46 14.266 0.203 -1.678 1.00 0.00 C ATOM 435 O ALA A 46 14.940 0.077 -0.658 1.00 0.00 O ATOM 436 CB ALA A 46 14.638 2.370 -2.924 1.00 0.00 C ATOM 0 H ALA A 46 14.076 2.740 -0.349 1.00 0.00 H new ATOM 0 HA ALA A 46 12.759 1.379 -2.638 1.00 0.00 H new ATOM 0 HB1 ALA A 46 14.907 1.787 -3.805 1.00 0.00 H new ATOM 0 HB2 ALA A 46 14.167 3.302 -3.236 1.00 0.00 H new ATOM 0 HB3 ALA A 46 15.536 2.593 -2.348 1.00 0.00 H new ATOM 438 N ASP A 47 13.935 -0.794 -2.487 1.00 0.00 N ATOM 439 CA ASP A 47 14.363 -2.195 -2.278 1.00 0.00 C ATOM 440 C ASP A 47 15.853 -2.368 -2.625 1.00 0.00 C ATOM 441 O ASP A 47 16.221 -2.750 -3.732 1.00 0.00 O ATOM 442 CB ASP A 47 13.464 -3.128 -3.099 1.00 0.00 C ATOM 443 CG ASP A 47 13.734 -4.610 -2.799 1.00 0.00 C ATOM 444 OD1 ASP A 47 14.637 -5.167 -3.462 1.00 0.00 O ATOM 445 OD2 ASP A 47 13.073 -5.132 -1.881 1.00 0.00 O ATOM 0 H ASP A 47 13.357 -0.665 -3.318 1.00 0.00 H new ATOM 0 HA ASP A 47 14.255 -2.459 -1.226 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.419 -2.901 -2.887 1.00 0.00 H new ATOM 0 HB3 ASP A 47 13.622 -2.940 -4.161 1.00 0.00 H new