USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 195 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 Single : A 1 VAL N :NH3+ 152:sc= -0.221 (180deg=-0.443) USER MOD Single : A 3 HIS : no HD1:sc= -0.0223 X(o=-0.022,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -26:sc= -0.519 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.222 USER MOD Single : A 17 SER OG : rot -140:sc= -0.236 USER MOD Single : A 19 SER OG : rot 67:sc= 0.312 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.698 4.566 0.405 1.00 0.00 N ATOM 2 CA VAL A 1 9.381 4.090 0.900 1.00 0.00 C ATOM 3 C VAL A 1 8.358 4.038 -0.230 1.00 0.00 C ATOM 4 O VAL A 1 8.707 4.170 -1.403 1.00 0.00 O ATOM 5 CB VAL A 1 8.841 4.999 2.021 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.600 4.761 3.318 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.921 6.462 1.609 1.00 0.00 C ATOM 0 H1 VAL A 1 11.210 5.036 1.178 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.254 3.756 0.064 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.553 5.239 -0.374 1.00 0.00 H new ATOM 0 HA VAL A 1 9.535 3.087 1.297 1.00 0.00 H new ATOM 0 HB VAL A 1 7.794 4.749 2.190 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.203 5.413 4.097 1.00 0.00 H new ATOM 0 HG12 VAL A 1 9.484 3.721 3.622 1.00 0.00 H new ATOM 0 HG13 VAL A 1 10.657 4.979 3.166 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.535 7.088 2.413 1.00 0.00 H new ATOM 0 HG22 VAL A 1 9.959 6.727 1.409 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.326 6.620 0.709 1.00 0.00 H new ATOM 19 N ILE A 2 7.093 3.843 0.132 1.00 0.00 N ATOM 20 CA ILE A 2 6.017 3.771 -0.850 1.00 0.00 C ATOM 21 C ILE A 2 4.977 4.860 -0.604 1.00 0.00 C ATOM 22 O ILE A 2 4.163 4.758 0.314 1.00 0.00 O ATOM 23 CB ILE A 2 5.318 2.397 -0.823 1.00 0.00 C ATOM 24 CG1 ILE A 2 6.326 1.279 -0.530 1.00 0.00 C ATOM 25 CG2 ILE A 2 4.596 2.144 -2.138 1.00 0.00 C ATOM 26 CD1 ILE A 2 7.365 1.082 -1.615 1.00 0.00 C ATOM 0 H ILE A 2 6.788 3.732 1.099 1.00 0.00 H new ATOM 0 HA ILE A 2 6.473 3.918 -1.829 1.00 0.00 H new ATOM 0 HB ILE A 2 4.580 2.402 -0.021 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.834 1.500 0.409 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.784 0.344 -0.387 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.108 1.170 -2.103 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.847 2.920 -2.297 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.315 2.160 -2.957 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.039 0.274 -1.331 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.869 0.829 -2.552 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.936 2.002 -1.744 1.00 0.00 H new ATOM 38 N HIS A 3 5.009 5.900 -1.431 1.00 0.00 N ATOM 39 CA HIS A 3 4.069 7.008 -1.305 1.00 0.00 C ATOM 40 C HIS A 3 2.874 6.818 -2.237 1.00 0.00 C ATOM 41 O HIS A 3 2.768 7.479 -3.271 1.00 0.00 O ATOM 42 CB HIS A 3 4.768 8.334 -1.612 1.00 0.00 C ATOM 43 CG HIS A 3 5.291 9.030 -0.395 1.00 0.00 C ATOM 44 ND1 HIS A 3 4.521 9.872 0.380 1.00 0.00 N ATOM 45 CD2 HIS A 3 6.516 9.006 0.182 1.00 0.00 C ATOM 46 CE1 HIS A 3 5.250 10.337 1.379 1.00 0.00 C ATOM 47 NE2 HIS A 3 6.463 9.826 1.283 1.00 0.00 N ATOM 0 H HIS A 3 5.676 5.999 -2.196 1.00 0.00 H new ATOM 0 HA HIS A 3 3.704 7.028 -0.278 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.594 8.149 -2.298 1.00 0.00 H new ATOM 0 HB3 HIS A 3 4.069 8.994 -2.125 1.00 0.00 H new ATOM 0 HD2 HIS A 3 7.374 8.447 -0.160 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.911 11.019 2.144 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.236 10.010 1.923 1.00 0.00 H new ATOM 56 N CYS A 4 1.978 5.910 -1.863 1.00 0.00 N ATOM 57 CA CYS A 4 0.790 5.631 -2.662 1.00 0.00 C ATOM 58 C CYS A 4 -0.101 6.866 -2.760 1.00 0.00 C ATOM 59 O CYS A 4 -0.671 7.312 -1.764 1.00 0.00 O ATOM 60 CB CYS A 4 0.004 4.466 -2.058 1.00 0.00 C ATOM 61 SG CYS A 4 1.048 3.103 -1.445 1.00 0.00 S ATOM 0 H CYS A 4 2.052 5.354 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 4 1.114 5.358 -3.666 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.606 4.841 -1.236 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.681 4.075 -2.810 1.00 0.00 H new ATOM 66 N ASP A 5 -0.210 7.414 -3.969 1.00 0.00 N ATOM 67 CA ASP A 5 -1.027 8.601 -4.211 1.00 0.00 C ATOM 68 C ASP A 5 -0.541 9.782 -3.375 1.00 0.00 C ATOM 69 O ASP A 5 -1.268 10.756 -3.180 1.00 0.00 O ATOM 70 CB ASP A 5 -2.499 8.312 -3.905 1.00 0.00 C ATOM 71 CG ASP A 5 -3.426 8.822 -4.991 1.00 0.00 C ATOM 72 OD1 ASP A 5 -3.508 8.172 -6.055 1.00 0.00 O ATOM 73 OD2 ASP A 5 -4.069 9.871 -4.779 1.00 0.00 O ATOM 0 H ASP A 5 0.260 7.053 -4.799 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.930 8.863 -5.265 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.639 7.237 -3.787 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.767 8.774 -2.955 1.00 0.00 H new ATOM 78 N ALA A 6 0.695 9.687 -2.889 1.00 0.00 N ATOM 79 CA ALA A 6 1.290 10.744 -2.077 1.00 0.00 C ATOM 80 C ALA A 6 0.423 11.068 -0.863 1.00 0.00 C ATOM 81 O ALA A 6 0.461 12.182 -0.341 1.00 0.00 O ATOM 82 CB ALA A 6 1.512 11.994 -2.918 1.00 0.00 C ATOM 0 H ALA A 6 1.305 8.885 -3.045 1.00 0.00 H new ATOM 0 HA ALA A 6 2.253 10.385 -1.713 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.956 12.774 -2.300 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.182 11.761 -3.746 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.557 12.342 -3.311 1.00 0.00 H new ATOM 88 N ALA A 7 -0.357 10.087 -0.420 1.00 0.00 N ATOM 89 CA ALA A 7 -1.233 10.267 0.731 1.00 0.00 C ATOM 90 C ALA A 7 -1.204 9.046 1.644 1.00 0.00 C ATOM 91 O ALA A 7 -1.854 9.026 2.689 1.00 0.00 O ATOM 92 CB ALA A 7 -2.654 10.545 0.267 1.00 0.00 C ATOM 0 H ALA A 7 -0.400 9.159 -0.841 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.870 11.121 1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.301 10.678 1.134 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.668 11.451 -0.339 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.013 9.705 -0.328 1.00 0.00 H new ATOM 98 N THR A 8 -0.448 8.028 1.242 1.00 0.00 N ATOM 99 CA THR A 8 -0.338 6.802 2.025 1.00 0.00 C ATOM 100 C THR A 8 1.074 6.229 1.961 1.00 0.00 C ATOM 101 O THR A 8 1.493 5.699 0.931 1.00 0.00 O ATOM 102 CB THR A 8 -1.334 5.733 1.536 1.00 0.00 C ATOM 103 OG1 THR A 8 -2.648 6.296 1.435 1.00 0.00 O ATOM 104 CG2 THR A 8 -1.360 4.542 2.483 1.00 0.00 C ATOM 0 H THR A 8 0.097 8.028 0.380 1.00 0.00 H new ATOM 0 HA THR A 8 -0.573 7.066 3.056 1.00 0.00 H new ATOM 0 HB THR A 8 -1.009 5.389 0.554 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.274 5.610 1.122 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.070 3.801 2.116 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.366 4.097 2.535 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.662 4.874 3.476 1.00 0.00 H new ATOM 112 N ILE A 9 1.801 6.333 3.069 1.00 0.00 N ATOM 113 CA ILE A 9 3.165 5.820 3.141 1.00 0.00 C ATOM 114 C ILE A 9 3.169 4.333 3.479 1.00 0.00 C ATOM 115 O ILE A 9 2.338 3.862 4.255 1.00 0.00 O ATOM 116 CB ILE A 9 3.999 6.581 4.191 1.00 0.00 C ATOM 117 CG1 ILE A 9 3.696 8.080 4.127 1.00 0.00 C ATOM 118 CG2 ILE A 9 5.483 6.326 3.972 1.00 0.00 C ATOM 119 CD1 ILE A 9 4.080 8.830 5.385 1.00 0.00 C ATOM 0 H ILE A 9 1.468 6.768 3.930 1.00 0.00 H new ATOM 0 HA ILE A 9 3.615 5.969 2.160 1.00 0.00 H new ATOM 0 HB ILE A 9 3.729 6.217 5.182 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.226 8.514 3.279 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.631 8.219 3.942 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.060 6.869 4.720 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.686 5.259 4.062 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.768 6.667 2.977 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.837 9.886 5.268 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.530 8.423 6.233 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.150 8.722 5.561 1.00 0.00 H new ATOM 131 N CYS A 10 4.104 3.595 2.885 1.00 0.00 N ATOM 132 CA CYS A 10 4.206 2.159 3.119 1.00 0.00 C ATOM 133 C CYS A 10 5.662 1.696 3.088 1.00 0.00 C ATOM 134 O CYS A 10 6.507 2.328 2.454 1.00 0.00 O ATOM 135 CB CYS A 10 3.396 1.399 2.067 1.00 0.00 C ATOM 136 SG CYS A 10 1.619 1.275 2.447 1.00 0.00 S ATOM 0 H CYS A 10 4.800 3.968 2.239 1.00 0.00 H new ATOM 0 HA CYS A 10 3.803 1.948 4.110 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.517 1.893 1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.806 0.394 1.964 1.00 0.00 H new ATOM 141 N PRO A 11 5.979 0.578 3.773 1.00 0.00 N ATOM 142 CA PRO A 11 7.342 0.037 3.813 1.00 0.00 C ATOM 143 C PRO A 11 7.880 -0.274 2.420 1.00 0.00 C ATOM 144 O PRO A 11 7.139 -0.715 1.543 1.00 0.00 O ATOM 145 CB PRO A 11 7.202 -1.253 4.628 1.00 0.00 C ATOM 146 CG PRO A 11 5.946 -1.082 5.411 1.00 0.00 C ATOM 147 CD PRO A 11 5.039 -0.243 4.558 1.00 0.00 C ATOM 0 HA PRO A 11 8.045 0.750 4.243 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.146 -2.126 3.978 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.059 -1.400 5.285 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.490 -2.047 5.634 1.00 0.00 H new ATOM 0 HG3 PRO A 11 6.144 -0.595 6.366 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.408 -0.857 3.916 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.374 0.374 5.163 1.00 0.00 H new ATOM 155 N ASP A 12 9.173 -0.038 2.225 1.00 0.00 N ATOM 156 CA ASP A 12 9.817 -0.288 0.939 1.00 0.00 C ATOM 157 C ASP A 12 9.596 -1.727 0.479 1.00 0.00 C ATOM 158 O ASP A 12 9.523 -2.001 -0.719 1.00 0.00 O ATOM 159 CB ASP A 12 11.317 -0.002 1.028 1.00 0.00 C ATOM 160 CG ASP A 12 11.808 0.124 2.458 1.00 0.00 C ATOM 161 OD1 ASP A 12 11.998 -0.921 3.115 1.00 0.00 O ATOM 162 OD2 ASP A 12 12.001 1.267 2.921 1.00 0.00 O ATOM 0 H ASP A 12 9.798 0.327 2.943 1.00 0.00 H new ATOM 0 HA ASP A 12 9.364 0.382 0.208 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.865 -0.802 0.530 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.539 0.920 0.490 1.00 0.00 H new ATOM 167 N GLY A 13 9.499 -2.639 1.438 1.00 0.00 N ATOM 168 CA GLY A 13 9.299 -4.042 1.116 1.00 0.00 C ATOM 169 C GLY A 13 7.840 -4.407 0.907 1.00 0.00 C ATOM 170 O GLY A 13 7.463 -5.570 1.049 1.00 0.00 O ATOM 0 H GLY A 13 9.555 -2.433 2.435 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.860 -4.284 0.213 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.708 -4.654 1.920 1.00 0.00 H new ATOM 174 N THR A 14 7.017 -3.419 0.565 1.00 0.00 N ATOM 175 CA THR A 14 5.593 -3.657 0.334 1.00 0.00 C ATOM 176 C THR A 14 5.070 -2.806 -0.818 1.00 0.00 C ATOM 177 O THR A 14 5.722 -1.852 -1.245 1.00 0.00 O ATOM 178 CB THR A 14 4.753 -3.358 1.591 1.00 0.00 C ATOM 179 OG1 THR A 14 4.908 -1.987 1.971 1.00 0.00 O ATOM 180 CG2 THR A 14 5.158 -4.259 2.748 1.00 0.00 C ATOM 0 H THR A 14 7.309 -2.450 0.442 1.00 0.00 H new ATOM 0 HA THR A 14 5.494 -4.713 0.082 1.00 0.00 H new ATOM 0 HB THR A 14 3.708 -3.553 1.352 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.771 -1.654 1.648 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.549 -4.026 3.621 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.006 -5.301 2.468 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.209 -4.096 2.985 1.00 0.00 H new ATOM 188 N THR A 15 3.887 -3.156 -1.315 1.00 0.00 N ATOM 189 CA THR A 15 3.271 -2.424 -2.417 1.00 0.00 C ATOM 190 C THR A 15 1.872 -1.944 -2.041 1.00 0.00 C ATOM 191 O THR A 15 1.285 -2.415 -1.066 1.00 0.00 O ATOM 192 CB THR A 15 3.183 -3.289 -3.689 1.00 0.00 C ATOM 193 OG1 THR A 15 2.564 -2.546 -4.746 1.00 0.00 O ATOM 194 CG2 THR A 15 2.391 -4.561 -3.427 1.00 0.00 C ATOM 0 H THR A 15 3.336 -3.942 -0.972 1.00 0.00 H new ATOM 0 HA THR A 15 3.906 -1.562 -2.620 1.00 0.00 H new ATOM 0 HB THR A 15 4.196 -3.565 -3.983 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.514 -3.103 -5.551 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.343 -5.154 -4.340 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.880 -5.139 -2.643 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.381 -4.302 -3.109 1.00 0.00 H new ATOM 202 N CYS A 16 1.345 -1.002 -2.819 1.00 0.00 N ATOM 203 CA CYS A 16 0.016 -0.454 -2.567 1.00 0.00 C ATOM 204 C CYS A 16 -1.074 -1.378 -3.102 1.00 0.00 C ATOM 205 O CYS A 16 -1.147 -1.638 -4.304 1.00 0.00 O ATOM 206 CB CYS A 16 -0.124 0.928 -3.207 1.00 0.00 C ATOM 207 SG CYS A 16 1.373 1.960 -3.091 1.00 0.00 S ATOM 0 H CYS A 16 1.818 -0.602 -3.629 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.104 -0.365 -1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.386 0.805 -4.258 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.952 1.454 -2.732 1.00 0.00 H new ATOM 212 N SER A 17 -1.923 -1.862 -2.202 1.00 0.00 N ATOM 213 CA SER A 17 -3.018 -2.749 -2.579 1.00 0.00 C ATOM 214 C SER A 17 -4.347 -2.193 -2.080 1.00 0.00 C ATOM 215 O SER A 17 -4.427 -1.654 -0.977 1.00 0.00 O ATOM 216 CB SER A 17 -2.790 -4.149 -2.011 1.00 0.00 C ATOM 217 OG SER A 17 -1.426 -4.520 -2.107 1.00 0.00 O ATOM 0 H SER A 17 -1.874 -1.655 -1.205 1.00 0.00 H new ATOM 0 HA SER A 17 -3.050 -2.813 -3.667 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.106 -4.178 -0.968 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.405 -4.869 -2.551 1.00 0.00 H new ATOM 0 HG SER A 17 -1.361 -5.464 -2.363 1.00 0.00 H new ATOM 223 N LEU A 18 -5.386 -2.319 -2.897 1.00 0.00 N ATOM 224 CA LEU A 18 -6.704 -1.818 -2.529 1.00 0.00 C ATOM 225 C LEU A 18 -7.558 -2.909 -1.893 1.00 0.00 C ATOM 226 O LEU A 18 -7.662 -4.019 -2.416 1.00 0.00 O ATOM 227 CB LEU A 18 -7.419 -1.245 -3.755 1.00 0.00 C ATOM 228 CG LEU A 18 -7.341 0.277 -3.902 1.00 0.00 C ATOM 229 CD1 LEU A 18 -8.101 0.732 -5.137 1.00 0.00 C ATOM 230 CD2 LEU A 18 -7.885 0.966 -2.659 1.00 0.00 C ATOM 0 H LEU A 18 -5.342 -2.762 -3.815 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.562 -1.026 -1.793 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.996 -1.703 -4.649 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.468 -1.537 -3.713 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.294 0.556 -4.018 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.035 1.816 -5.226 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.667 0.268 -6.023 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.147 0.438 -5.049 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.820 2.047 -2.784 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.926 0.680 -2.510 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.299 0.666 -1.791 1.00 0.00 H new ATOM 242 N SER A 19 -8.172 -2.576 -0.763 1.00 0.00 N ATOM 243 CA SER A 19 -9.029 -3.511 -0.044 1.00 0.00 C ATOM 244 C SER A 19 -10.468 -3.417 -0.555 1.00 0.00 C ATOM 245 O SER A 19 -10.825 -2.450 -1.227 1.00 0.00 O ATOM 246 CB SER A 19 -8.980 -3.214 1.458 1.00 0.00 C ATOM 247 OG SER A 19 -8.663 -4.380 2.199 1.00 0.00 O ATOM 0 H SER A 19 -8.091 -1.659 -0.323 1.00 0.00 H new ATOM 0 HA SER A 19 -8.667 -4.524 -0.217 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.237 -2.441 1.655 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.943 -2.822 1.786 1.00 0.00 H new ATOM 0 HG SER A 19 -7.746 -4.659 1.994 1.00 0.00 H new ATOM 253 N PRO A 20 -11.319 -4.420 -0.250 1.00 0.00 N ATOM 254 CA PRO A 20 -12.722 -4.430 -0.693 1.00 0.00 C ATOM 255 C PRO A 20 -13.490 -3.188 -0.244 1.00 0.00 C ATOM 256 O PRO A 20 -14.630 -2.971 -0.656 1.00 0.00 O ATOM 257 CB PRO A 20 -13.302 -5.681 -0.025 1.00 0.00 C ATOM 258 CG PRO A 20 -12.125 -6.555 0.231 1.00 0.00 C ATOM 259 CD PRO A 20 -10.988 -5.624 0.538 1.00 0.00 C ATOM 0 HA PRO A 20 -12.798 -4.433 -1.780 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.818 -5.431 0.902 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -14.028 -6.174 -0.671 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.313 -7.231 1.065 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -11.901 -7.174 -0.638 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.924 -5.403 1.604 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -10.028 -6.048 0.242 1.00 0.00 H new ATOM 267 N TYR A 21 -12.863 -2.379 0.605 1.00 0.00 N ATOM 268 CA TYR A 21 -13.490 -1.164 1.114 1.00 0.00 C ATOM 269 C TYR A 21 -12.734 0.078 0.650 1.00 0.00 C ATOM 270 O TYR A 21 -12.779 1.124 1.301 1.00 0.00 O ATOM 271 CB TYR A 21 -13.552 -1.199 2.645 1.00 0.00 C ATOM 272 CG TYR A 21 -13.166 -2.537 3.242 1.00 0.00 C ATOM 273 CD1 TYR A 21 -14.002 -3.640 3.121 1.00 0.00 C ATOM 274 CD2 TYR A 21 -11.964 -2.696 3.922 1.00 0.00 C ATOM 275 CE1 TYR A 21 -13.652 -4.863 3.661 1.00 0.00 C ATOM 276 CE2 TYR A 21 -11.607 -3.916 4.464 1.00 0.00 C ATOM 277 CZ TYR A 21 -12.454 -4.996 4.331 1.00 0.00 C ATOM 278 OH TYR A 21 -12.103 -6.212 4.870 1.00 0.00 O ATOM 0 H TYR A 21 -11.919 -2.544 0.955 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.504 -1.116 0.717 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.891 -0.429 3.044 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.563 -0.947 2.964 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -14.941 -3.540 2.596 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.298 -1.852 4.028 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -14.314 -5.711 3.559 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -10.669 -4.023 4.989 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.229 -6.136 5.307 1.00 0.00 H new ATOM 288 N GLY A 22 -12.044 -0.044 -0.480 1.00 0.00 N ATOM 289 CA GLY A 22 -11.289 1.075 -1.019 1.00 0.00 C ATOM 290 C GLY A 22 -10.236 1.588 -0.056 1.00 0.00 C ATOM 291 O GLY A 22 -9.975 2.790 0.005 1.00 0.00 O ATOM 0 H GLY A 22 -11.994 -0.899 -1.034 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.808 0.770 -1.948 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.975 1.885 -1.267 1.00 0.00 H new ATOM 295 N VAL A 23 -9.630 0.676 0.699 1.00 0.00 N ATOM 296 CA VAL A 23 -8.599 1.043 1.663 1.00 0.00 C ATOM 297 C VAL A 23 -7.213 0.655 1.157 1.00 0.00 C ATOM 298 O VAL A 23 -6.965 -0.502 0.820 1.00 0.00 O ATOM 299 CB VAL A 23 -8.846 0.377 3.030 1.00 0.00 C ATOM 300 CG1 VAL A 23 -7.767 0.775 4.027 1.00 0.00 C ATOM 301 CG2 VAL A 23 -10.226 0.741 3.556 1.00 0.00 C ATOM 0 H VAL A 23 -9.836 -0.322 0.661 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.647 2.125 1.784 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.802 -0.704 2.898 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.961 0.293 4.985 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.793 0.460 3.654 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.773 1.857 4.157 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.385 0.263 4.522 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.298 1.823 3.670 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.985 0.399 2.853 1.00 0.00 H new ATOM 311 N TRP A 24 -6.315 1.634 1.106 1.00 0.00 N ATOM 312 CA TRP A 24 -4.953 1.402 0.639 1.00 0.00 C ATOM 313 C TRP A 24 -4.078 0.831 1.751 1.00 0.00 C ATOM 314 O TRP A 24 -3.777 1.515 2.730 1.00 0.00 O ATOM 315 CB TRP A 24 -4.342 2.706 0.123 1.00 0.00 C ATOM 316 CG TRP A 24 -4.828 3.096 -1.239 1.00 0.00 C ATOM 317 CD1 TRP A 24 -5.669 4.127 -1.545 1.00 0.00 C ATOM 318 CD2 TRP A 24 -4.502 2.462 -2.482 1.00 0.00 C ATOM 319 NE1 TRP A 24 -5.885 4.174 -2.901 1.00 0.00 N ATOM 320 CE2 TRP A 24 -5.179 3.162 -3.498 1.00 0.00 C ATOM 321 CE3 TRP A 24 -3.701 1.371 -2.834 1.00 0.00 C ATOM 322 CZ2 TRP A 24 -5.080 2.807 -4.841 1.00 0.00 C ATOM 323 CZ3 TRP A 24 -3.605 1.019 -4.167 1.00 0.00 C ATOM 324 CH2 TRP A 24 -4.290 1.735 -5.156 1.00 0.00 C ATOM 0 H TRP A 24 -6.507 2.597 1.383 1.00 0.00 H new ATOM 0 HA TRP A 24 -4.997 0.675 -0.172 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -4.571 3.508 0.825 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -3.257 2.604 0.098 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.102 4.807 -0.826 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.475 4.851 -3.385 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -3.167 0.814 -2.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.607 3.358 -5.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.991 0.177 -4.451 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.193 1.435 -6.189 1.00 0.00 H new ATOM 335 N TYR A 25 -3.667 -0.423 1.590 1.00 0.00 N ATOM 336 CA TYR A 25 -2.818 -1.083 2.575 1.00 0.00 C ATOM 337 C TYR A 25 -1.552 -1.626 1.918 1.00 0.00 C ATOM 338 O TYR A 25 -1.539 -1.917 0.721 1.00 0.00 O ATOM 339 CB TYR A 25 -3.579 -2.216 3.270 1.00 0.00 C ATOM 340 CG TYR A 25 -4.037 -3.313 2.334 1.00 0.00 C ATOM 341 CD1 TYR A 25 -5.233 -3.202 1.636 1.00 0.00 C ATOM 342 CD2 TYR A 25 -3.275 -4.461 2.151 1.00 0.00 C ATOM 343 CE1 TYR A 25 -5.656 -4.202 0.782 1.00 0.00 C ATOM 344 CE2 TYR A 25 -3.691 -5.465 1.298 1.00 0.00 C ATOM 345 CZ TYR A 25 -4.882 -5.331 0.616 1.00 0.00 C ATOM 346 OH TYR A 25 -5.299 -6.329 -0.234 1.00 0.00 O ATOM 0 H TYR A 25 -3.908 -1.003 0.786 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.531 -0.345 3.324 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.940 -2.651 4.039 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.449 -1.798 3.777 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.842 -2.319 1.763 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.342 -4.570 2.684 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.589 -4.100 0.247 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.087 -6.350 1.166 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.639 -7.053 -0.237 1.00 0.00 H new ATOM 356 N CYS A 26 -0.491 -1.756 2.708 1.00 0.00 N ATOM 357 CA CYS A 26 0.781 -2.263 2.204 1.00 0.00 C ATOM 358 C CYS A 26 0.819 -3.786 2.256 1.00 0.00 C ATOM 359 O CYS A 26 0.530 -4.388 3.290 1.00 0.00 O ATOM 360 CB CYS A 26 1.942 -1.684 3.016 1.00 0.00 C ATOM 361 SG CYS A 26 1.535 -0.141 3.897 1.00 0.00 S ATOM 0 H CYS A 26 -0.487 -1.517 3.700 1.00 0.00 H new ATOM 0 HA CYS A 26 0.882 -1.951 1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.271 -2.428 3.741 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.782 -1.497 2.347 1.00 0.00 H new ATOM 366 N SER A 27 1.175 -4.402 1.134 1.00 0.00 N ATOM 367 CA SER A 27 1.248 -5.857 1.052 1.00 0.00 C ATOM 368 C SER A 27 2.573 -6.306 0.435 1.00 0.00 C ATOM 369 O SER A 27 2.930 -5.876 -0.662 1.00 0.00 O ATOM 370 CB SER A 27 0.080 -6.399 0.228 1.00 0.00 C ATOM 371 OG SER A 27 0.233 -7.784 -0.027 1.00 0.00 O ATOM 0 H SER A 27 1.417 -3.918 0.270 1.00 0.00 H new ATOM 0 HA SER A 27 1.188 -6.256 2.065 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.855 -6.226 0.760 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.015 -5.858 -0.716 1.00 0.00 H new ATOM 0 HG SER A 27 -0.528 -8.106 -0.554 1.00 0.00 H new ATOM 377 N PRO A 28 3.324 -7.179 1.135 1.00 0.00 N ATOM 378 CA PRO A 28 4.614 -7.684 0.650 1.00 0.00 C ATOM 379 C PRO A 28 4.457 -8.596 -0.562 1.00 0.00 C ATOM 380 O PRO A 28 3.447 -9.285 -0.706 1.00 0.00 O ATOM 381 CB PRO A 28 5.175 -8.476 1.841 1.00 0.00 C ATOM 382 CG PRO A 28 4.332 -8.089 3.011 1.00 0.00 C ATOM 383 CD PRO A 28 2.986 -7.742 2.450 1.00 0.00 C ATOM 0 HA PRO A 28 5.264 -6.873 0.322 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.123 -9.549 1.658 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.223 -8.233 2.015 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.258 -8.908 3.727 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.765 -7.241 3.541 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.344 -8.619 2.363 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.459 -7.022 3.076 1.00 0.00 H new ATOM 391 N PHE A 29 5.464 -8.597 -1.431 1.00 0.00 N ATOM 392 CA PHE A 29 5.439 -9.425 -2.631 1.00 0.00 C ATOM 393 C PHE A 29 6.360 -10.631 -2.480 1.00 0.00 C ATOM 394 O PHE A 29 6.225 -11.620 -3.202 1.00 0.00 O ATOM 395 CB PHE A 29 5.854 -8.607 -3.856 1.00 0.00 C ATOM 396 CG PHE A 29 6.699 -7.407 -3.530 1.00 0.00 C ATOM 397 CD1 PHE A 29 8.018 -7.558 -3.132 1.00 0.00 C ATOM 398 CD2 PHE A 29 6.174 -6.129 -3.624 1.00 0.00 C ATOM 399 CE1 PHE A 29 8.797 -6.456 -2.833 1.00 0.00 C ATOM 400 CE2 PHE A 29 6.947 -5.023 -3.326 1.00 0.00 C ATOM 401 CZ PHE A 29 8.261 -5.187 -2.930 1.00 0.00 C ATOM 0 H PHE A 29 6.307 -8.033 -1.326 1.00 0.00 H new ATOM 0 HA PHE A 29 4.418 -9.781 -2.770 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.405 -9.251 -4.541 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.958 -8.276 -4.380 1.00 0.00 H new ATOM 0 HD1 PHE A 29 8.442 -8.548 -3.055 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.148 -5.995 -3.934 1.00 0.00 H new ATOM 0 HE1 PHE A 29 9.823 -6.587 -2.524 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.525 -4.032 -3.402 1.00 0.00 H new ATOM 0 HZ PHE A 29 8.867 -4.324 -2.697 1.00 0.00 H new