USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 191 hydrogens (2 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 13 GLN : amide:sc= 0.114 K(o=1.4,f=0.55!) USER MOD Set 1.2: A 22 TYR OH : rot -134:sc= 1.26 USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -114:sc= 0.228 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0915 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.00351 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc=-0.00928 X(o=-0.0093,f=-0.34) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 12.798 -5.302 3.936 1.00 0.00 N ATOM 2 CA HIS A 1 12.752 -6.608 3.267 1.00 0.00 C ATOM 3 C HIS A 1 12.432 -6.395 1.815 1.00 0.00 C ATOM 4 O HIS A 1 12.079 -5.286 1.428 1.00 0.00 O ATOM 5 CB HIS A 1 11.701 -7.523 3.905 1.00 0.00 C ATOM 6 CG HIS A 1 11.996 -7.924 5.314 1.00 0.00 C ATOM 7 ND1 HIS A 1 11.389 -7.367 6.415 1.00 0.00 N ATOM 8 CD2 HIS A 1 12.837 -8.871 5.790 1.00 0.00 C ATOM 9 CE1 HIS A 1 11.866 -7.972 7.497 1.00 0.00 C ATOM 10 NE2 HIS A 1 12.752 -8.898 7.175 1.00 0.00 N ATOM 0 H1 HIS A 1 13.769 -5.110 4.256 1.00 0.00 H new ATOM 0 H2 HIS A 1 12.500 -4.560 3.271 1.00 0.00 H new ATOM 0 H3 HIS A 1 12.158 -5.309 4.756 1.00 0.00 H new ATOM 0 HA HIS A 1 13.722 -7.094 3.373 1.00 0.00 H new ATOM 0 HB2 HIS A 1 10.736 -7.018 3.880 1.00 0.00 H new ATOM 0 HB3 HIS A 1 11.606 -8.423 3.298 1.00 0.00 H new ATOM 0 HD2 HIS A 1 13.472 -9.504 5.189 1.00 0.00 H new ATOM 0 HE1 HIS A 1 11.568 -7.738 8.508 1.00 0.00 H new ATOM 0 HE2 HIS A 1 13.267 -9.506 7.812 1.00 0.00 H new ATOM 20 N GLY A 2 12.543 -7.436 1.012 1.00 0.00 N ATOM 21 CA GLY A 2 12.274 -7.319 -0.400 1.00 0.00 C ATOM 22 C GLY A 2 10.795 -7.351 -0.693 1.00 0.00 C ATOM 23 O GLY A 2 10.266 -8.344 -1.206 1.00 0.00 O ATOM 0 H GLY A 2 12.818 -8.370 1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 2 12.699 -6.388 -0.775 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.768 -8.132 -0.933 1.00 0.00 H new ATOM 27 N GLU A 3 10.122 -6.290 -0.342 1.00 0.00 N ATOM 28 CA GLU A 3 8.725 -6.179 -0.579 1.00 0.00 C ATOM 29 C GLU A 3 8.439 -4.990 -1.451 1.00 0.00 C ATOM 30 O GLU A 3 8.340 -3.852 -0.987 1.00 0.00 O ATOM 31 CB GLU A 3 7.919 -6.148 0.727 1.00 0.00 C ATOM 32 CG GLU A 3 6.405 -6.038 0.532 1.00 0.00 C ATOM 33 CD GLU A 3 5.852 -7.084 -0.409 1.00 0.00 C ATOM 34 OE1 GLU A 3 5.675 -8.261 0.008 1.00 0.00 O ATOM 35 OE2 GLU A 3 5.608 -6.760 -1.577 1.00 0.00 O ATOM 0 H GLU A 3 10.537 -5.479 0.118 1.00 0.00 H new ATOM 0 HA GLU A 3 8.399 -7.073 -1.111 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.135 -7.053 1.295 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.258 -5.305 1.329 1.00 0.00 H new ATOM 0 HG2 GLU A 3 5.912 -6.131 1.500 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.165 -5.047 0.146 1.00 0.00 H new ATOM 42 N GLY A 4 8.394 -5.269 -2.715 1.00 0.00 N ATOM 43 CA GLY A 4 8.052 -4.310 -3.712 1.00 0.00 C ATOM 44 C GLY A 4 7.030 -4.918 -4.629 1.00 0.00 C ATOM 45 O GLY A 4 6.888 -4.529 -5.791 1.00 0.00 O ATOM 0 H GLY A 4 8.600 -6.195 -3.090 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.655 -3.407 -3.248 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.938 -4.016 -4.275 1.00 0.00 H new ATOM 49 N THR A 5 6.334 -5.901 -4.107 1.00 0.00 N ATOM 50 CA THR A 5 5.300 -6.589 -4.821 1.00 0.00 C ATOM 51 C THR A 5 4.000 -5.867 -4.566 1.00 0.00 C ATOM 52 O THR A 5 3.230 -5.570 -5.497 1.00 0.00 O ATOM 53 CB THR A 5 5.195 -8.045 -4.315 1.00 0.00 C ATOM 54 OG1 THR A 5 6.437 -8.733 -4.574 1.00 0.00 O ATOM 55 CG2 THR A 5 4.011 -8.792 -4.949 1.00 0.00 C ATOM 0 H THR A 5 6.478 -6.246 -3.158 1.00 0.00 H new ATOM 0 HA THR A 5 5.523 -6.607 -5.888 1.00 0.00 H new ATOM 0 HB THR A 5 5.010 -8.021 -3.241 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.373 -9.656 -4.252 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.976 -9.811 -4.564 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.082 -8.278 -4.701 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.134 -8.817 -6.032 1.00 0.00 H new ATOM 63 N PHE A 6 3.773 -5.563 -3.318 1.00 0.00 N ATOM 64 CA PHE A 6 2.601 -4.879 -2.916 1.00 0.00 C ATOM 65 C PHE A 6 3.026 -3.584 -2.247 1.00 0.00 C ATOM 66 O PHE A 6 4.112 -3.517 -1.663 1.00 0.00 O ATOM 67 CB PHE A 6 1.811 -5.747 -1.947 1.00 0.00 C ATOM 68 CG PHE A 6 0.387 -5.344 -1.846 1.00 0.00 C ATOM 69 CD1 PHE A 6 0.004 -4.279 -1.073 1.00 0.00 C ATOM 70 CD2 PHE A 6 -0.563 -6.023 -2.558 1.00 0.00 C ATOM 71 CE1 PHE A 6 -1.297 -3.893 -1.008 1.00 0.00 C ATOM 72 CE2 PHE A 6 -1.873 -5.659 -2.506 1.00 0.00 C ATOM 73 CZ PHE A 6 -2.254 -4.584 -1.726 1.00 0.00 C ATOM 0 H PHE A 6 4.409 -5.790 -2.554 1.00 0.00 H new ATOM 0 HA PHE A 6 1.964 -4.662 -3.774 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.868 -6.787 -2.268 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.270 -5.693 -0.960 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.748 -3.738 -0.507 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.269 -6.862 -3.171 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.582 -3.049 -0.397 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.611 -6.208 -3.072 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.291 -4.286 -1.678 1.00 0.00 H new ATOM 83 N THR A 7 2.232 -2.549 -2.379 1.00 0.00 N ATOM 84 CA THR A 7 2.547 -1.285 -1.773 1.00 0.00 C ATOM 85 C THR A 7 1.271 -0.498 -1.334 1.00 0.00 C ATOM 86 O THR A 7 1.337 0.370 -0.437 1.00 0.00 O ATOM 87 CB THR A 7 3.386 -0.432 -2.750 1.00 0.00 C ATOM 88 OG1 THR A 7 4.559 -1.170 -3.146 1.00 0.00 O ATOM 89 CG2 THR A 7 3.810 0.844 -2.088 1.00 0.00 C ATOM 0 H THR A 7 1.358 -2.561 -2.905 1.00 0.00 H new ATOM 0 HA THR A 7 3.122 -1.491 -0.870 1.00 0.00 H new ATOM 0 HB THR A 7 2.780 -0.199 -3.625 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.091 -0.630 -3.767 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.401 1.437 -2.786 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.927 1.409 -1.788 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.411 0.615 -1.208 1.00 0.00 H new ATOM 97 N SER A 8 0.125 -0.804 -1.938 1.00 0.00 N ATOM 98 CA SER A 8 -1.102 -0.087 -1.649 1.00 0.00 C ATOM 99 C SER A 8 -1.676 -0.417 -0.259 1.00 0.00 C ATOM 100 O SER A 8 -2.569 -1.239 -0.110 1.00 0.00 O ATOM 101 CB SER A 8 -2.149 -0.323 -2.744 1.00 0.00 C ATOM 102 OG SER A 8 -1.644 0.041 -4.028 1.00 0.00 O ATOM 0 H SER A 8 0.027 -1.546 -2.631 1.00 0.00 H new ATOM 0 HA SER A 8 -0.845 0.972 -1.636 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.442 -1.373 -2.750 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.045 0.257 -2.525 1.00 0.00 H new ATOM 0 HG SER A 8 -2.331 -0.121 -4.708 1.00 0.00 H new ATOM 108 N ASP A 9 -1.087 0.164 0.737 1.00 0.00 N ATOM 109 CA ASP A 9 -1.570 0.090 2.096 1.00 0.00 C ATOM 110 C ASP A 9 -1.955 1.466 2.474 1.00 0.00 C ATOM 111 O ASP A 9 -1.175 2.386 2.226 1.00 0.00 O ATOM 112 CB ASP A 9 -0.481 -0.370 3.042 1.00 0.00 C ATOM 113 CG ASP A 9 -0.943 -0.387 4.467 1.00 0.00 C ATOM 114 OD1 ASP A 9 -1.679 -1.300 4.869 1.00 0.00 O ATOM 115 OD2 ASP A 9 -0.577 0.516 5.212 1.00 0.00 O ATOM 0 H ASP A 9 -0.237 0.718 0.635 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.397 -0.617 2.159 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.151 -1.369 2.756 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.382 0.289 2.949 1.00 0.00 H new ATOM 120 N CYS A 10 -3.108 1.631 3.075 1.00 0.00 N ATOM 121 CA CYS A 10 -3.608 2.953 3.391 1.00 0.00 C ATOM 122 C CYS A 10 -2.620 3.734 4.256 1.00 0.00 C ATOM 123 O CYS A 10 -2.288 4.886 3.948 1.00 0.00 O ATOM 124 CB CYS A 10 -4.972 2.892 4.066 1.00 0.00 C ATOM 125 SG CYS A 10 -5.792 4.502 4.117 1.00 0.00 S ATOM 0 H CYS A 10 -3.721 0.866 3.357 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.723 3.481 2.445 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.605 2.182 3.534 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.854 2.515 5.082 1.00 0.00 H new ATOM 130 N SER A 11 -2.067 3.075 5.262 1.00 0.00 N ATOM 131 CA SER A 11 -1.145 3.707 6.168 1.00 0.00 C ATOM 132 C SER A 11 0.146 4.078 5.439 1.00 0.00 C ATOM 133 O SER A 11 0.737 5.138 5.680 1.00 0.00 O ATOM 134 CB SER A 11 -0.853 2.770 7.323 1.00 0.00 C ATOM 135 OG SER A 11 -2.065 2.209 7.819 1.00 0.00 O ATOM 0 H SER A 11 -2.249 2.092 5.466 1.00 0.00 H new ATOM 0 HA SER A 11 -1.591 4.623 6.555 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.183 1.975 6.996 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.341 3.311 8.119 1.00 0.00 H new ATOM 0 HG SER A 11 -1.865 1.604 8.564 1.00 0.00 H new ATOM 141 N LYS A 12 0.524 3.244 4.499 1.00 0.00 N ATOM 142 CA LYS A 12 1.731 3.432 3.756 1.00 0.00 C ATOM 143 C LYS A 12 1.566 4.538 2.743 1.00 0.00 C ATOM 144 O LYS A 12 2.451 5.348 2.564 1.00 0.00 O ATOM 145 CB LYS A 12 2.105 2.152 3.077 1.00 0.00 C ATOM 146 CG LYS A 12 3.473 2.182 2.441 1.00 0.00 C ATOM 147 CD LYS A 12 3.855 0.822 1.939 1.00 0.00 C ATOM 148 CE LYS A 12 3.977 -0.181 3.081 1.00 0.00 C ATOM 149 NZ LYS A 12 4.349 -1.518 2.609 1.00 0.00 N ATOM 0 H LYS A 12 -0.005 2.414 4.233 1.00 0.00 H new ATOM 0 HA LYS A 12 2.528 3.720 4.442 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.070 1.341 3.804 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.363 1.926 2.311 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.480 2.895 1.616 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.209 2.527 3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.108 0.473 1.225 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.803 0.883 1.404 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.723 0.171 3.793 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.029 -0.237 3.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.420 -2.165 3.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.625 -1.867 1.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.267 -1.471 2.122 1.00 0.00 H new ATOM 163 N GLN A 13 0.408 4.603 2.108 1.00 0.00 N ATOM 164 CA GLN A 13 0.160 5.617 1.121 1.00 0.00 C ATOM 165 C GLN A 13 0.036 6.977 1.791 1.00 0.00 C ATOM 166 O GLN A 13 0.412 8.006 1.216 1.00 0.00 O ATOM 167 CB GLN A 13 -1.068 5.271 0.292 1.00 0.00 C ATOM 168 CG GLN A 13 -0.935 3.948 -0.476 1.00 0.00 C ATOM 169 CD GLN A 13 0.248 3.930 -1.435 1.00 0.00 C ATOM 170 OE1 GLN A 13 0.129 4.311 -2.587 1.00 0.00 O ATOM 171 NE2 GLN A 13 1.380 3.468 -0.979 1.00 0.00 N ATOM 0 H GLN A 13 -0.369 3.962 2.265 1.00 0.00 H new ATOM 0 HA GLN A 13 1.005 5.663 0.434 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.936 5.215 0.949 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.256 6.077 -0.418 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.830 3.130 0.237 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.852 3.766 -1.036 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.450 3.156 -0.010 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.194 3.419 -1.591 1.00 0.00 H new ATOM 180 N CYS A 14 -0.462 6.978 3.012 1.00 0.00 N ATOM 181 CA CYS A 14 -0.498 8.187 3.805 1.00 0.00 C ATOM 182 C CYS A 14 0.918 8.602 4.207 1.00 0.00 C ATOM 183 O CYS A 14 1.236 9.777 4.208 1.00 0.00 O ATOM 184 CB CYS A 14 -1.383 8.025 5.046 1.00 0.00 C ATOM 185 SG CYS A 14 -3.163 7.838 4.696 1.00 0.00 S ATOM 0 H CYS A 14 -0.847 6.154 3.475 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.936 8.973 3.190 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.044 7.154 5.606 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.243 8.893 5.691 1.00 0.00 H new ATOM 190 N GLU A 15 1.772 7.624 4.497 1.00 0.00 N ATOM 191 CA GLU A 15 3.138 7.885 4.893 1.00 0.00 C ATOM 192 C GLU A 15 3.989 8.338 3.688 1.00 0.00 C ATOM 193 O GLU A 15 4.917 9.143 3.826 1.00 0.00 O ATOM 194 CB GLU A 15 3.715 6.647 5.572 1.00 0.00 C ATOM 195 CG GLU A 15 5.090 6.837 6.165 1.00 0.00 C ATOM 196 CD GLU A 15 5.149 7.995 7.131 1.00 0.00 C ATOM 197 OE1 GLU A 15 4.598 7.894 8.238 1.00 0.00 O ATOM 198 OE2 GLU A 15 5.720 9.044 6.788 1.00 0.00 O ATOM 0 H GLU A 15 1.530 6.634 4.462 1.00 0.00 H new ATOM 0 HA GLU A 15 3.156 8.706 5.610 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.034 6.332 6.362 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.757 5.836 4.845 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.390 5.924 6.679 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.809 7.001 5.362 1.00 0.00 H new ATOM 205 N GLU A 16 3.679 7.819 2.518 1.00 0.00 N ATOM 206 CA GLU A 16 4.339 8.255 1.291 1.00 0.00 C ATOM 207 C GLU A 16 3.822 9.644 0.886 1.00 0.00 C ATOM 208 O GLU A 16 4.468 10.375 0.122 1.00 0.00 O ATOM 209 CB GLU A 16 4.115 7.241 0.165 1.00 0.00 C ATOM 210 CG GLU A 16 4.740 5.870 0.420 1.00 0.00 C ATOM 211 CD GLU A 16 6.253 5.900 0.466 1.00 0.00 C ATOM 212 OE1 GLU A 16 6.828 6.156 1.543 1.00 0.00 O ATOM 213 OE2 GLU A 16 6.898 5.642 -0.587 1.00 0.00 O ATOM 0 H GLU A 16 2.974 7.094 2.384 1.00 0.00 H new ATOM 0 HA GLU A 16 5.412 8.320 1.473 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.043 7.116 0.012 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.523 7.647 -0.760 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.363 5.476 1.364 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.421 5.182 -0.363 1.00 0.00 H new ATOM 220 N GLY A 17 2.660 9.998 1.408 1.00 0.00 N ATOM 221 CA GLY A 17 2.093 11.297 1.163 1.00 0.00 C ATOM 222 C GLY A 17 1.351 11.332 -0.132 1.00 0.00 C ATOM 223 O GLY A 17 1.477 12.274 -0.906 1.00 0.00 O ATOM 0 H GLY A 17 2.095 9.395 2.006 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.419 11.561 1.978 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.886 12.045 1.150 1.00 0.00 H new ATOM 227 N ILE A 18 0.613 10.286 -0.390 1.00 0.00 N ATOM 228 CA ILE A 18 -0.152 10.198 -1.592 1.00 0.00 C ATOM 229 C ILE A 18 -1.598 10.526 -1.275 1.00 0.00 C ATOM 230 O ILE A 18 -2.015 11.679 -1.406 1.00 0.00 O ATOM 231 CB ILE A 18 -0.026 8.800 -2.257 1.00 0.00 C ATOM 232 CG1 ILE A 18 1.458 8.431 -2.388 1.00 0.00 C ATOM 233 CG2 ILE A 18 -0.685 8.811 -3.639 1.00 0.00 C ATOM 234 CD1 ILE A 18 1.719 7.072 -2.970 1.00 0.00 C ATOM 0 H ILE A 18 0.529 9.478 0.227 1.00 0.00 H new ATOM 0 HA ILE A 18 0.237 10.917 -2.312 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.531 8.060 -1.636 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.950 9.178 -3.010 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.920 8.483 -1.402 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.590 7.826 -4.095 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.740 9.064 -3.537 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.194 9.552 -4.270 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.794 6.900 -3.024 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.261 6.311 -2.338 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.292 7.017 -3.971 1.00 0.00 H new ATOM 246 N GLY A 19 -2.350 9.530 -0.821 1.00 0.00 N ATOM 247 CA GLY A 19 -3.734 9.758 -0.460 1.00 0.00 C ATOM 248 C GLY A 19 -4.591 10.047 -1.670 1.00 0.00 C ATOM 249 O GLY A 19 -5.600 10.731 -1.571 1.00 0.00 O ATOM 0 H GLY A 19 -2.026 8.571 -0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.123 8.882 0.060 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.795 10.595 0.236 1.00 0.00 H new ATOM 253 N HIS A 20 -4.176 9.537 -2.803 1.00 0.00 N ATOM 254 CA HIS A 20 -4.849 9.781 -4.049 1.00 0.00 C ATOM 255 C HIS A 20 -5.252 8.457 -4.615 1.00 0.00 C ATOM 256 O HIS A 20 -4.422 7.574 -4.703 1.00 0.00 O ATOM 257 CB HIS A 20 -3.904 10.489 -5.017 1.00 0.00 C ATOM 258 CG HIS A 20 -4.554 10.911 -6.308 1.00 0.00 C ATOM 259 ND1 HIS A 20 -4.197 10.437 -7.553 1.00 0.00 N ATOM 260 CD2 HIS A 20 -5.547 11.806 -6.524 1.00 0.00 C ATOM 261 CE1 HIS A 20 -4.963 11.046 -8.466 1.00 0.00 C ATOM 262 NE2 HIS A 20 -5.802 11.890 -7.888 1.00 0.00 N ATOM 0 H HIS A 20 -3.355 8.937 -2.884 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.723 10.413 -3.894 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.490 11.369 -4.526 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.068 9.827 -5.242 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.060 12.367 -5.757 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.904 10.872 -9.530 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.494 12.481 -8.349 1.00 0.00 H new ATOM 270 N LYS A 21 -6.525 8.336 -4.986 1.00 0.00 N ATOM 271 CA LYS A 21 -7.136 7.086 -5.484 1.00 0.00 C ATOM 272 C LYS A 21 -7.386 6.134 -4.345 1.00 0.00 C ATOM 273 O LYS A 21 -7.684 4.952 -4.551 1.00 0.00 O ATOM 274 CB LYS A 21 -6.315 6.393 -6.588 1.00 0.00 C ATOM 275 CG LYS A 21 -6.111 7.212 -7.857 1.00 0.00 C ATOM 276 CD LYS A 21 -5.363 6.401 -8.917 1.00 0.00 C ATOM 277 CE LYS A 21 -6.130 5.133 -9.290 1.00 0.00 C ATOM 278 NZ LYS A 21 -5.437 4.329 -10.302 1.00 0.00 N ATOM 0 H LYS A 21 -7.182 9.115 -4.951 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.083 7.373 -5.941 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.338 6.132 -6.182 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.809 5.459 -6.854 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -7.077 7.528 -8.250 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.551 8.117 -7.624 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.213 7.013 -9.807 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.375 6.134 -8.543 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.283 4.530 -8.395 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.117 5.407 -9.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.000 3.482 -10.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.313 4.892 -11.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.505 4.042 -9.939 1.00 0.00 H new ATOM 292 N TYR A 22 -7.317 6.662 -3.142 1.00 0.00 N ATOM 293 CA TYR A 22 -7.470 5.879 -1.950 1.00 0.00 C ATOM 294 C TYR A 22 -8.563 6.533 -1.116 1.00 0.00 C ATOM 295 O TYR A 22 -8.286 7.393 -0.283 1.00 0.00 O ATOM 296 CB TYR A 22 -6.129 5.806 -1.162 1.00 0.00 C ATOM 297 CG TYR A 22 -4.926 5.466 -2.034 1.00 0.00 C ATOM 298 CD1 TYR A 22 -4.991 4.430 -2.949 1.00 0.00 C ATOM 299 CD2 TYR A 22 -3.745 6.209 -1.973 1.00 0.00 C ATOM 300 CE1 TYR A 22 -3.943 4.135 -3.775 1.00 0.00 C ATOM 301 CE2 TYR A 22 -2.687 5.914 -2.804 1.00 0.00 C ATOM 302 CZ TYR A 22 -2.796 4.878 -3.707 1.00 0.00 C ATOM 303 OH TYR A 22 -1.739 4.574 -4.523 1.00 0.00 O ATOM 0 H TYR A 22 -7.152 7.654 -2.970 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.746 4.854 -2.196 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.953 6.764 -0.672 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.220 5.057 -0.375 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.893 3.839 -3.012 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.661 7.022 -1.268 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.020 3.319 -4.478 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.776 6.492 -2.748 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.910 4.579 -4.000 1.00 0.00 H new ATOM 313 N PRO A 23 -9.834 6.147 -1.354 1.00 0.00 N ATOM 314 CA PRO A 23 -11.027 6.797 -0.743 1.00 0.00 C ATOM 315 C PRO A 23 -11.130 6.628 0.779 1.00 0.00 C ATOM 316 O PRO A 23 -12.010 7.193 1.433 1.00 0.00 O ATOM 317 CB PRO A 23 -12.196 6.096 -1.445 1.00 0.00 C ATOM 318 CG PRO A 23 -11.652 4.782 -1.870 1.00 0.00 C ATOM 319 CD PRO A 23 -10.232 5.036 -2.254 1.00 0.00 C ATOM 0 HA PRO A 23 -10.996 7.878 -0.876 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -13.045 5.974 -0.772 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.547 6.674 -2.300 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.714 4.053 -1.062 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.218 4.377 -2.709 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -9.610 4.154 -2.105 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -10.142 5.315 -3.304 1.00 0.00 H new ATOM 327 N PHE A 24 -10.243 5.864 1.322 1.00 0.00 N ATOM 328 CA PHE A 24 -10.203 5.601 2.735 1.00 0.00 C ATOM 329 C PHE A 24 -8.941 6.153 3.366 1.00 0.00 C ATOM 330 O PHE A 24 -8.689 5.948 4.548 1.00 0.00 O ATOM 331 CB PHE A 24 -10.376 4.094 3.007 1.00 0.00 C ATOM 332 CG PHE A 24 -9.649 3.214 2.031 1.00 0.00 C ATOM 333 CD1 PHE A 24 -8.336 2.843 2.232 1.00 0.00 C ATOM 334 CD2 PHE A 24 -10.292 2.785 0.890 1.00 0.00 C ATOM 335 CE1 PHE A 24 -7.681 2.052 1.311 1.00 0.00 C ATOM 336 CE2 PHE A 24 -9.654 2.007 -0.032 1.00 0.00 C ATOM 337 CZ PHE A 24 -8.341 1.633 0.173 1.00 0.00 C ATOM 0 H PHE A 24 -9.509 5.393 0.793 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.038 6.120 3.205 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -10.022 3.873 4.014 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -11.438 3.849 2.981 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.816 3.175 3.118 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -11.320 3.070 0.722 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -6.655 1.761 1.480 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -10.176 1.684 -0.921 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.833 1.016 -0.553 1.00 0.00 H new ATOM 347 N CYS A 25 -8.169 6.892 2.596 1.00 0.00 N ATOM 348 CA CYS A 25 -6.934 7.438 3.102 1.00 0.00 C ATOM 349 C CYS A 25 -6.971 8.945 3.106 1.00 0.00 C ATOM 350 O CYS A 25 -6.618 9.600 2.114 1.00 0.00 O ATOM 351 CB CYS A 25 -5.739 6.947 2.300 1.00 0.00 C ATOM 352 SG CYS A 25 -5.598 5.136 2.199 1.00 0.00 S ATOM 0 H CYS A 25 -8.376 7.125 1.625 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.822 7.089 4.128 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.803 7.352 1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.828 7.346 2.746 1.00 0.00 H new ATOM 357 N HIS A 26 -7.463 9.495 4.178 1.00 0.00 N ATOM 358 CA HIS A 26 -7.484 10.921 4.341 1.00 0.00 C ATOM 359 C HIS A 26 -6.453 11.270 5.369 1.00 0.00 C ATOM 360 O HIS A 26 -6.677 11.126 6.570 1.00 0.00 O ATOM 361 CB HIS A 26 -8.882 11.418 4.744 1.00 0.00 C ATOM 362 CG HIS A 26 -9.929 11.160 3.696 1.00 0.00 C ATOM 363 ND1 HIS A 26 -10.750 10.055 3.685 1.00 0.00 N ATOM 364 CD2 HIS A 26 -10.261 11.883 2.602 1.00 0.00 C ATOM 365 CE1 HIS A 26 -11.536 10.129 2.606 1.00 0.00 C ATOM 366 NE2 HIS A 26 -11.280 11.227 1.909 1.00 0.00 N ATOM 0 H HIS A 26 -7.859 8.973 4.960 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.251 11.415 3.398 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -9.180 10.931 5.673 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -8.836 12.488 4.946 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -9.809 12.820 2.311 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -12.280 9.393 2.338 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -11.733 11.529 1.047 1.00 0.00 H new ATOM 374 N CYS A 27 -5.325 11.700 4.905 1.00 0.00 N ATOM 375 CA CYS A 27 -4.188 11.948 5.745 1.00 0.00 C ATOM 376 C CYS A 27 -3.467 13.190 5.230 1.00 0.00 C ATOM 377 O CYS A 27 -3.954 13.826 4.285 1.00 0.00 O ATOM 378 CB CYS A 27 -3.245 10.730 5.678 1.00 0.00 C ATOM 379 SG CYS A 27 -4.034 9.105 6.025 1.00 0.00 S ATOM 0 H CYS A 27 -5.160 11.893 3.917 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.500 12.107 6.777 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.796 10.693 4.685 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.433 10.880 6.389 1.00 0.00 H new ATOM 384 N ARG A 28 -2.312 13.508 5.835 1.00 0.00 N ATOM 385 CA ARG A 28 -1.468 14.645 5.491 1.00 0.00 C ATOM 386 C ARG A 28 -2.220 15.983 5.478 1.00 0.00 C ATOM 387 O ARG A 28 -2.307 16.659 6.504 1.00 0.00 O ATOM 388 CB ARG A 28 -0.707 14.388 4.193 1.00 0.00 C ATOM 389 CG ARG A 28 0.212 13.176 4.257 1.00 0.00 C ATOM 390 CD ARG A 28 1.419 13.409 5.160 1.00 0.00 C ATOM 391 NE ARG A 28 2.007 12.134 5.579 1.00 0.00 N ATOM 392 CZ ARG A 28 3.293 11.876 5.845 1.00 0.00 C ATOM 393 NH1 ARG A 28 4.243 12.754 5.565 1.00 0.00 N ATOM 394 NH2 ARG A 28 3.607 10.716 6.382 1.00 0.00 N ATOM 0 H ARG A 28 -1.933 12.955 6.604 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.735 14.744 6.291 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.423 14.249 3.383 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.115 15.270 3.947 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.350 12.316 4.621 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.555 12.930 3.252 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.165 14.003 4.632 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.118 13.982 6.037 1.00 0.00 H new ATOM 0 HE ARG A 28 1.361 11.351 5.680 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.001 13.648 5.138 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.217 12.536 5.776 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.876 10.035 6.587 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.581 10.499 6.593 1.00 0.00 H new HETATM 408 N NH2 A 29 -2.736 16.375 4.343 1.00 0.00 N TER 411 NH2 A 29