USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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 PHE N :NH3+ -128:sc= 0.00809 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 154:sc= -0.0256 (180deg=-0.524) USER MOD Single : A 17 SER OG : rot -140:sc= -6.47! USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.428 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -7.446 3.562 0.398 1.00 0.00 N ATOM 2 CA PHE A 1 -8.485 2.504 0.241 1.00 0.00 C ATOM 3 C PHE A 1 -8.114 1.271 1.069 1.00 0.00 C ATOM 4 O PHE A 1 -6.953 0.951 1.238 1.00 0.00 O ATOM 5 CB PHE A 1 -8.486 2.169 -1.251 1.00 0.00 C ATOM 6 CG PHE A 1 -9.781 1.481 -1.611 1.00 0.00 C ATOM 7 CD1 PHE A 1 -10.985 2.195 -1.580 1.00 0.00 C ATOM 8 CD2 PHE A 1 -9.778 0.129 -1.977 1.00 0.00 C ATOM 9 CE1 PHE A 1 -12.187 1.556 -1.915 1.00 0.00 C ATOM 10 CE2 PHE A 1 -10.978 -0.508 -2.312 1.00 0.00 C ATOM 11 CZ PHE A 1 -12.182 0.205 -2.281 1.00 0.00 C ATOM 0 H1 PHE A 1 -7.901 4.458 0.667 1.00 0.00 H new ATOM 0 H2 PHE A 1 -6.772 3.280 1.138 1.00 0.00 H new ATOM 0 H3 PHE A 1 -6.939 3.687 -0.502 1.00 0.00 H new ATOM 0 HA PHE A 1 -9.465 2.833 0.585 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -8.370 3.079 -1.839 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -7.640 1.524 -1.491 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -10.988 3.238 -1.298 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -8.849 -0.422 -2.001 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -13.116 2.106 -1.891 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -10.975 -1.550 -2.595 1.00 0.00 H new ATOM 0 HZ PHE A 1 -13.108 -0.288 -2.540 1.00 0.00 H new ATOM 23 N LYS A 2 -9.089 0.576 1.587 1.00 0.00 N ATOM 24 CA LYS A 2 -8.791 -0.635 2.403 1.00 0.00 C ATOM 25 C LYS A 2 -8.405 -1.804 1.493 1.00 0.00 C ATOM 26 O LYS A 2 -9.171 -2.725 1.290 1.00 0.00 O ATOM 27 CB LYS A 2 -10.091 -0.942 3.148 1.00 0.00 C ATOM 28 CG LYS A 2 -9.871 -0.769 4.651 1.00 0.00 C ATOM 29 CD LYS A 2 -11.152 -1.144 5.401 1.00 0.00 C ATOM 30 CE LYS A 2 -10.794 -1.965 6.642 1.00 0.00 C ATOM 31 NZ LYS A 2 -10.786 -0.984 7.763 1.00 0.00 N ATOM 0 H LYS A 2 -10.080 0.794 1.480 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.957 -0.476 3.087 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.884 -0.276 2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.415 -1.960 2.932 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.045 -1.398 4.983 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.596 0.262 4.873 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.693 -0.243 5.691 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.813 -1.717 4.751 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.523 -2.757 6.815 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.822 -2.445 6.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.548 -1.472 8.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.078 -0.246 7.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.726 -0.548 7.849 1.00 0.00 H new ATOM 45 N CYS A 3 -7.221 -1.775 0.944 1.00 0.00 N ATOM 46 CA CYS A 3 -6.788 -2.885 0.047 1.00 0.00 C ATOM 47 C CYS A 3 -6.497 -4.145 0.857 1.00 0.00 C ATOM 48 O CYS A 3 -6.937 -4.296 1.980 1.00 0.00 O ATOM 49 CB CYS A 3 -5.509 -2.387 -0.620 1.00 0.00 C ATOM 50 SG CYS A 3 -5.413 -3.051 -2.299 1.00 0.00 S ATOM 0 H CYS A 3 -6.535 -1.032 1.077 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.559 -3.141 -0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.500 -1.297 -0.646 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.639 -2.699 -0.043 1.00 0.00 H new ATOM 55 N ARG A 4 -5.766 -5.054 0.284 1.00 0.00 N ATOM 56 CA ARG A 4 -5.442 -6.318 1.000 1.00 0.00 C ATOM 57 C ARG A 4 -4.018 -6.786 0.684 1.00 0.00 C ATOM 58 O ARG A 4 -3.353 -7.376 1.511 1.00 0.00 O ATOM 59 CB ARG A 4 -6.464 -7.323 0.476 1.00 0.00 C ATOM 60 CG ARG A 4 -6.410 -7.365 -1.053 1.00 0.00 C ATOM 61 CD ARG A 4 -5.287 -8.302 -1.504 1.00 0.00 C ATOM 62 NE ARG A 4 -5.982 -9.506 -2.039 1.00 0.00 N ATOM 63 CZ ARG A 4 -5.630 -10.696 -1.636 1.00 0.00 C ATOM 64 NH1 ARG A 4 -4.620 -11.303 -2.196 1.00 0.00 N ATOM 65 NH2 ARG A 4 -6.290 -11.279 -0.672 1.00 0.00 N ATOM 0 H ARG A 4 -5.376 -4.977 -0.655 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.486 -6.197 2.082 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.257 -8.312 0.884 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.465 -7.044 0.807 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.365 -7.708 -1.451 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.242 -6.363 -1.448 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.665 -7.834 -2.267 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.631 -8.561 -0.673 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.733 -9.400 -2.721 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.105 -10.847 -2.949 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.345 -12.233 -1.880 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.080 -10.804 -0.235 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.016 -12.209 -0.356 1.00 0.00 H new ATOM 79 N ARG A 5 -3.547 -6.545 -0.509 1.00 0.00 N ATOM 80 CA ARG A 5 -2.171 -6.997 -0.870 1.00 0.00 C ATOM 81 C ARG A 5 -1.269 -5.804 -1.193 1.00 0.00 C ATOM 82 O ARG A 5 -0.971 -5.530 -2.338 1.00 0.00 O ATOM 83 CB ARG A 5 -2.359 -7.879 -2.106 1.00 0.00 C ATOM 84 CG ARG A 5 -0.996 -8.383 -2.587 1.00 0.00 C ATOM 85 CD ARG A 5 -0.821 -9.849 -2.182 1.00 0.00 C ATOM 86 NE ARG A 5 -0.310 -9.802 -0.783 1.00 0.00 N ATOM 87 CZ ARG A 5 0.974 -9.836 -0.555 1.00 0.00 C ATOM 88 NH1 ARG A 5 1.742 -10.619 -1.264 1.00 0.00 N ATOM 89 NH2 ARG A 5 1.490 -9.087 0.380 1.00 0.00 N ATOM 0 H ARG A 5 -4.053 -6.056 -1.248 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.691 -7.531 -0.050 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.007 -8.723 -1.868 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.849 -7.313 -2.898 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.921 -8.282 -3.670 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.199 -7.778 -2.155 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.765 -10.390 -2.240 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.120 -10.360 -2.842 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.965 -9.743 -0.003 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.338 -11.204 -1.996 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.746 -10.646 -1.086 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.890 -8.475 0.933 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.494 -9.113 0.559 1.00 0.00 H new ATOM 103 N TRP A 6 -0.826 -5.095 -0.190 1.00 0.00 N ATOM 104 CA TRP A 6 0.055 -3.931 -0.432 1.00 0.00 C ATOM 105 C TRP A 6 1.463 -4.399 -0.812 1.00 0.00 C ATOM 106 O TRP A 6 2.267 -4.725 0.038 1.00 0.00 O ATOM 107 CB TRP A 6 0.068 -3.189 0.900 1.00 0.00 C ATOM 108 CG TRP A 6 -1.307 -2.717 1.189 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.312 -3.479 1.650 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.838 -1.386 1.026 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.440 -2.692 1.780 1.00 0.00 N ATOM 112 CE2 TRP A 6 -3.194 -1.384 1.409 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.265 -0.195 0.586 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.965 -0.223 1.355 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -2.029 0.982 0.526 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.379 0.969 0.912 1.00 0.00 C ATOM 0 H TRP A 6 -1.041 -5.278 0.790 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.291 -3.302 -1.252 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.418 -3.846 1.696 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.757 -2.345 0.857 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.249 -4.532 1.881 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.343 -3.034 2.109 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.227 -0.177 0.289 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.003 -0.243 1.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.577 1.900 0.182 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.964 1.876 0.867 1.00 0.00 H new ATOM 127 N GLN A 7 1.768 -4.437 -2.080 1.00 0.00 N ATOM 128 CA GLN A 7 3.126 -4.887 -2.505 1.00 0.00 C ATOM 129 C GLN A 7 4.105 -3.709 -2.486 1.00 0.00 C ATOM 130 O GLN A 7 4.118 -2.886 -3.380 1.00 0.00 O ATOM 131 CB GLN A 7 2.944 -5.412 -3.930 1.00 0.00 C ATOM 132 CG GLN A 7 4.314 -5.680 -4.555 1.00 0.00 C ATOM 133 CD GLN A 7 4.516 -7.188 -4.715 1.00 0.00 C ATOM 134 OE1 GLN A 7 5.252 -7.798 -3.966 1.00 0.00 O ATOM 135 NE2 GLN A 7 3.887 -7.820 -5.668 1.00 0.00 N ATOM 0 H GLN A 7 1.138 -4.177 -2.839 1.00 0.00 H new ATOM 0 HA GLN A 7 3.534 -5.649 -1.841 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.353 -6.327 -3.919 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.395 -4.685 -4.529 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.386 -5.188 -5.525 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.100 -5.262 -3.927 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.269 -7.308 -6.298 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.014 -8.826 -5.783 1.00 0.00 H new ATOM 144 N TRP A 8 4.923 -3.621 -1.471 1.00 0.00 N ATOM 145 CA TRP A 8 5.898 -2.499 -1.391 1.00 0.00 C ATOM 146 C TRP A 8 6.526 -2.232 -2.761 1.00 0.00 C ATOM 147 O TRP A 8 7.383 -2.964 -3.214 1.00 0.00 O ATOM 148 CB TRP A 8 6.961 -2.973 -0.407 1.00 0.00 C ATOM 149 CG TRP A 8 6.516 -2.639 0.976 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.063 -3.534 1.869 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.461 -1.343 1.631 1.00 0.00 C ATOM 152 NE1 TRP A 8 5.736 -2.875 3.037 1.00 0.00 N ATOM 153 CE2 TRP A 8 5.965 -1.519 2.941 1.00 0.00 C ATOM 154 CE3 TRP A 8 6.792 -0.046 1.219 1.00 0.00 C ATOM 155 CZ2 TRP A 8 5.803 -0.444 3.815 1.00 0.00 C ATOM 156 CZ3 TRP A 8 6.632 1.043 2.091 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.139 0.844 3.388 1.00 0.00 C ATOM 0 H TRP A 8 4.957 -4.280 -0.693 1.00 0.00 H new ATOM 0 HA TRP A 8 5.425 -1.569 -1.074 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.114 -4.048 -0.505 1.00 0.00 H new ATOM 0 HB3 TRP A 8 7.916 -2.494 -0.623 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.970 -4.597 1.701 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.369 -3.335 3.870 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.174 0.118 0.222 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.421 -0.605 4.812 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.890 2.038 1.761 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.019 1.684 4.056 1.00 0.00 H new ATOM 168 N ARG A 9 6.113 -1.186 -3.422 1.00 0.00 N ATOM 169 CA ARG A 9 6.696 -0.875 -4.757 1.00 0.00 C ATOM 170 C ARG A 9 8.056 -0.198 -4.574 1.00 0.00 C ATOM 171 O ARG A 9 8.573 -0.115 -3.478 1.00 0.00 O ATOM 172 CB ARG A 9 5.701 0.081 -5.414 1.00 0.00 C ATOM 173 CG ARG A 9 4.531 -0.718 -5.991 1.00 0.00 C ATOM 174 CD ARG A 9 3.512 0.243 -6.609 1.00 0.00 C ATOM 175 NE ARG A 9 3.872 0.307 -8.052 1.00 0.00 N ATOM 176 CZ ARG A 9 2.933 0.325 -8.959 1.00 0.00 C ATOM 177 NH1 ARG A 9 2.251 1.417 -9.170 1.00 0.00 N ATOM 178 NH2 ARG A 9 2.677 -0.749 -9.654 1.00 0.00 N ATOM 0 H ARG A 9 5.399 -0.535 -3.096 1.00 0.00 H new ATOM 0 HA ARG A 9 6.855 -1.766 -5.365 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.337 0.803 -4.683 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.193 0.648 -6.204 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.891 -1.417 -6.745 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.059 -1.310 -5.207 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.493 -0.120 -6.472 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.565 1.228 -6.144 1.00 0.00 H new ATOM 0 HE ARG A 9 4.852 0.337 -8.332 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.451 2.257 -8.626 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.517 1.431 -9.879 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.210 -1.603 -9.489 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.943 -0.735 -10.363 1.00 0.00 H new ATOM 192 N MET A 10 8.645 0.282 -5.633 1.00 0.00 N ATOM 193 CA MET A 10 9.972 0.944 -5.501 1.00 0.00 C ATOM 194 C MET A 10 9.793 2.419 -5.136 1.00 0.00 C ATOM 195 O MET A 10 8.781 3.026 -5.422 1.00 0.00 O ATOM 196 CB MET A 10 10.639 0.818 -6.872 1.00 0.00 C ATOM 197 CG MET A 10 10.305 -0.537 -7.509 1.00 0.00 C ATOM 198 SD MET A 10 10.555 -1.859 -6.296 1.00 0.00 S ATOM 199 CE MET A 10 11.058 -3.145 -7.464 1.00 0.00 C ATOM 0 H MET A 10 8.267 0.245 -6.580 1.00 0.00 H new ATOM 0 HA MET A 10 10.574 0.485 -4.717 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.302 1.625 -7.522 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.719 0.922 -6.768 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.272 -0.541 -7.858 1.00 0.00 H new ATOM 0 HG3 MET A 10 10.937 -0.706 -8.381 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.266 -4.068 -6.922 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.256 -3.319 -8.182 1.00 0.00 H new ATOM 0 HE3 MET A 10 11.955 -2.825 -7.993 1.00 0.00 H new ATOM 209 N LYS A 11 10.777 2.995 -4.508 1.00 0.00 N ATOM 210 CA LYS A 11 10.684 4.432 -4.120 1.00 0.00 C ATOM 211 C LYS A 11 12.080 5.008 -3.894 1.00 0.00 C ATOM 212 O LYS A 11 13.055 4.534 -4.440 1.00 0.00 O ATOM 213 CB LYS A 11 9.877 4.448 -2.821 1.00 0.00 C ATOM 214 CG LYS A 11 8.588 5.243 -3.032 1.00 0.00 C ATOM 215 CD LYS A 11 8.133 5.840 -1.699 1.00 0.00 C ATOM 216 CE LYS A 11 7.070 6.911 -1.955 1.00 0.00 C ATOM 217 NZ LYS A 11 7.510 8.088 -1.155 1.00 0.00 N ATOM 0 H LYS A 11 11.647 2.532 -4.244 1.00 0.00 H new ATOM 0 HA LYS A 11 10.212 5.037 -4.894 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.642 3.429 -2.514 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.466 4.895 -2.020 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.753 6.037 -3.761 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.811 4.595 -3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.729 5.057 -1.057 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.984 6.275 -1.174 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.004 7.156 -3.015 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.083 6.569 -1.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.831 8.866 -1.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.557 7.826 -0.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.450 8.395 -1.477 1.00 0.00 H new ATOM 231 N LYS A 12 12.172 6.035 -3.103 1.00 0.00 N ATOM 232 CA LYS A 12 13.503 6.663 -2.837 1.00 0.00 C ATOM 233 C LYS A 12 14.513 5.615 -2.367 1.00 0.00 C ATOM 234 O LYS A 12 14.316 4.426 -2.513 1.00 0.00 O ATOM 235 CB LYS A 12 13.263 7.695 -1.732 1.00 0.00 C ATOM 236 CG LYS A 12 12.010 8.515 -2.045 1.00 0.00 C ATOM 237 CD LYS A 12 12.148 9.911 -1.435 1.00 0.00 C ATOM 238 CE LYS A 12 11.383 9.967 -0.110 1.00 0.00 C ATOM 239 NZ LYS A 12 12.302 9.355 0.891 1.00 0.00 N ATOM 0 H LYS A 12 11.384 6.472 -2.625 1.00 0.00 H new ATOM 0 HA LYS A 12 13.912 7.119 -3.738 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.148 7.192 -0.772 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.127 8.354 -1.645 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.872 8.590 -3.124 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.127 8.017 -1.644 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.200 10.145 -1.270 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.759 10.661 -2.124 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.133 10.993 0.159 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.444 9.417 -0.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.084 9.729 1.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.178 8.322 0.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.286 9.586 0.646 1.00 0.00 H new ATOM 253 N LEU A 13 15.603 6.060 -1.812 1.00 0.00 N ATOM 254 CA LEU A 13 16.649 5.116 -1.340 1.00 0.00 C ATOM 255 C LEU A 13 16.214 4.397 -0.058 1.00 0.00 C ATOM 256 O LEU A 13 15.646 4.988 0.838 1.00 0.00 O ATOM 257 CB LEU A 13 17.872 5.993 -1.070 1.00 0.00 C ATOM 258 CG LEU A 13 17.550 6.985 0.047 1.00 0.00 C ATOM 259 CD1 LEU A 13 18.502 6.759 1.223 1.00 0.00 C ATOM 260 CD2 LEU A 13 17.717 8.414 -0.476 1.00 0.00 C ATOM 0 H LEU A 13 15.815 7.047 -1.664 1.00 0.00 H new ATOM 0 HA LEU A 13 16.847 4.335 -2.074 1.00 0.00 H new ATOM 0 HB2 LEU A 13 18.722 5.373 -0.786 1.00 0.00 H new ATOM 0 HB3 LEU A 13 18.156 6.528 -1.976 1.00 0.00 H new ATOM 0 HG LEU A 13 16.522 6.836 0.378 1.00 0.00 H new ATOM 0 HD11 LEU A 13 18.271 7.467 2.019 1.00 0.00 H new ATOM 0 HD12 LEU A 13 18.384 5.742 1.597 1.00 0.00 H new ATOM 0 HD13 LEU A 13 19.530 6.907 0.892 1.00 0.00 H new ATOM 0 HD21 LEU A 13 17.487 9.122 0.320 1.00 0.00 H new ATOM 0 HD22 LEU A 13 18.745 8.562 -0.808 1.00 0.00 H new ATOM 0 HD23 LEU A 13 17.038 8.577 -1.313 1.00 0.00 H new ATOM 272 N GLY A 14 16.495 3.125 0.035 1.00 0.00 N ATOM 273 CA GLY A 14 16.121 2.358 1.258 1.00 0.00 C ATOM 274 C GLY A 14 14.696 2.702 1.684 1.00 0.00 C ATOM 275 O GLY A 14 14.427 2.937 2.846 1.00 0.00 O ATOM 0 H GLY A 14 16.969 2.582 -0.687 1.00 0.00 H new ATOM 0 HA2 GLY A 14 16.202 1.289 1.064 1.00 0.00 H new ATOM 0 HA3 GLY A 14 16.815 2.588 2.066 1.00 0.00 H new ATOM 279 N ALA A 15 13.779 2.730 0.762 1.00 0.00 N ATOM 280 CA ALA A 15 12.371 3.056 1.128 1.00 0.00 C ATOM 281 C ALA A 15 11.415 2.644 0.008 1.00 0.00 C ATOM 282 O ALA A 15 11.280 3.335 -0.979 1.00 0.00 O ATOM 283 CB ALA A 15 12.349 4.570 1.322 1.00 0.00 C ATOM 0 H ALA A 15 13.940 2.542 -0.228 1.00 0.00 H new ATOM 0 HA ALA A 15 12.050 2.525 2.024 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.342 4.887 1.594 1.00 0.00 H new ATOM 0 HB2 ALA A 15 13.043 4.845 2.116 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.646 5.060 0.395 1.00 0.00 H new ATOM 289 N PRO A 16 10.777 1.527 0.209 1.00 0.00 N ATOM 290 CA PRO A 16 9.808 1.006 -0.785 1.00 0.00 C ATOM 291 C PRO A 16 8.484 1.773 -0.687 1.00 0.00 C ATOM 292 O PRO A 16 8.340 2.681 0.108 1.00 0.00 O ATOM 293 CB PRO A 16 9.629 -0.454 -0.372 1.00 0.00 C ATOM 294 CG PRO A 16 9.966 -0.497 1.087 1.00 0.00 C ATOM 295 CD PRO A 16 10.905 0.647 1.374 1.00 0.00 C ATOM 0 HA PRO A 16 10.144 1.113 -1.816 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.608 -0.790 -0.550 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.285 -1.108 -0.946 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.063 -0.411 1.691 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.432 -1.448 1.344 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.632 1.164 2.294 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.930 0.298 1.497 1.00 0.00 H new ATOM 303 N SER A 17 7.515 1.409 -1.482 1.00 0.00 N ATOM 304 CA SER A 17 6.199 2.111 -1.427 1.00 0.00 C ATOM 305 C SER A 17 5.056 1.093 -1.500 1.00 0.00 C ATOM 306 O SER A 17 4.660 0.670 -2.569 1.00 0.00 O ATOM 307 CB SER A 17 6.183 3.020 -2.654 1.00 0.00 C ATOM 308 OG SER A 17 6.089 4.374 -2.235 1.00 0.00 O ATOM 0 H SER A 17 7.577 0.656 -2.167 1.00 0.00 H new ATOM 0 HA SER A 17 6.068 2.673 -0.502 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.088 2.872 -3.242 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.340 2.767 -3.297 1.00 0.00 H new ATOM 0 HG SER A 17 5.485 4.861 -2.834 1.00 0.00 H new ATOM 314 N ILE A 18 4.524 0.691 -0.376 1.00 0.00 N ATOM 315 CA ILE A 18 3.412 -0.303 -0.397 1.00 0.00 C ATOM 316 C ILE A 18 2.103 0.377 -0.826 1.00 0.00 C ATOM 317 O ILE A 18 1.585 1.244 -0.149 1.00 0.00 O ATOM 318 CB ILE A 18 3.350 -0.857 1.043 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.224 -2.382 0.990 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.157 -0.285 1.816 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.145 -2.938 2.412 1.00 0.00 C ATOM 0 H ILE A 18 4.810 1.006 0.551 1.00 0.00 H new ATOM 0 HA ILE A 18 3.570 -1.109 -1.114 1.00 0.00 H new ATOM 0 HB ILE A 18 4.264 -0.563 1.558 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.334 -2.664 0.428 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.080 -2.810 0.468 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.146 -0.697 2.825 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.244 0.800 1.868 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.231 -0.551 1.305 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.055 -4.024 2.374 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.048 -2.668 2.959 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.275 -2.520 2.918 1.00 0.00 H new ATOM 333 N THR A 19 1.570 -0.009 -1.953 1.00 0.00 N ATOM 334 CA THR A 19 0.301 0.609 -2.432 1.00 0.00 C ATOM 335 C THR A 19 -0.825 -0.426 -2.401 1.00 0.00 C ATOM 336 O THR A 19 -0.794 -1.360 -1.633 1.00 0.00 O ATOM 337 CB THR A 19 0.590 1.048 -3.869 1.00 0.00 C ATOM 338 OG1 THR A 19 -0.528 1.761 -4.378 1.00 0.00 O ATOM 339 CG2 THR A 19 0.850 -0.184 -4.738 1.00 0.00 C ATOM 0 H THR A 19 1.959 -0.727 -2.564 1.00 0.00 H new ATOM 0 HA THR A 19 -0.016 1.446 -1.810 1.00 0.00 H new ATOM 0 HB THR A 19 1.469 1.692 -3.883 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.344 2.045 -5.298 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.056 0.130 -5.761 1.00 0.00 H new ATOM 0 HG22 THR A 19 1.708 -0.731 -4.347 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.028 -0.830 -4.726 1.00 0.00 H new ATOM 347 N CYS A 20 -1.817 -0.272 -3.231 1.00 0.00 N ATOM 348 CA CYS A 20 -2.937 -1.258 -3.239 1.00 0.00 C ATOM 349 C CYS A 20 -2.925 -2.053 -4.548 1.00 0.00 C ATOM 350 O CYS A 20 -3.139 -1.510 -5.614 1.00 0.00 O ATOM 351 CB CYS A 20 -4.204 -0.410 -3.131 1.00 0.00 C ATOM 352 SG CYS A 20 -5.651 -1.436 -3.487 1.00 0.00 S ATOM 0 H CYS A 20 -1.903 0.491 -3.903 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.864 -1.983 -2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.285 0.016 -2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.156 0.425 -3.830 1.00 0.00 H new ATOM 357 N VAL A 21 -2.671 -3.334 -4.481 1.00 0.00 N ATOM 358 CA VAL A 21 -2.643 -4.149 -5.735 1.00 0.00 C ATOM 359 C VAL A 21 -3.876 -5.045 -5.800 1.00 0.00 C ATOM 360 O VAL A 21 -3.908 -6.050 -6.482 1.00 0.00 O ATOM 361 CB VAL A 21 -1.340 -4.976 -5.681 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.268 -4.228 -4.883 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.590 -6.328 -5.003 1.00 0.00 C ATOM 0 H VAL A 21 -2.483 -3.849 -3.621 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.661 -3.527 -6.630 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.001 -5.133 -6.705 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.645 -4.823 -4.853 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.061 -3.270 -5.360 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.623 -4.058 -3.867 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.661 -6.898 -4.974 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.948 -6.165 -3.986 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.339 -6.884 -5.566 1.00 0.00 H new ATOM 373 N ARG A 22 -4.884 -4.668 -5.088 1.00 0.00 N ATOM 374 CA ARG A 22 -6.144 -5.458 -5.072 1.00 0.00 C ATOM 375 C ARG A 22 -7.290 -4.606 -4.520 1.00 0.00 C ATOM 376 O ARG A 22 -7.546 -4.595 -3.332 1.00 0.00 O ATOM 377 CB ARG A 22 -5.857 -6.642 -4.149 1.00 0.00 C ATOM 378 CG ARG A 22 -6.150 -7.946 -4.893 1.00 0.00 C ATOM 379 CD ARG A 22 -5.042 -8.961 -4.603 1.00 0.00 C ATOM 380 NE ARG A 22 -4.470 -9.295 -5.937 1.00 0.00 N ATOM 381 CZ ARG A 22 -3.599 -10.260 -6.050 1.00 0.00 C ATOM 382 NH1 ARG A 22 -3.928 -11.477 -5.713 1.00 0.00 N ATOM 383 NH2 ARG A 22 -2.401 -10.009 -6.500 1.00 0.00 N ATOM 0 H ARG A 22 -4.896 -3.832 -4.504 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.443 -5.785 -6.068 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.817 -6.621 -3.824 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.472 -6.576 -3.252 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.115 -8.346 -4.581 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.214 -7.759 -5.965 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.284 -8.541 -3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.438 -9.848 -4.110 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.759 -8.770 -6.762 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.865 -11.673 -5.362 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.248 -12.232 -5.801 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.144 -9.058 -6.764 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.721 -10.764 -6.588 1.00 0.00 H new ATOM 397 N ARG A 23 -7.978 -3.889 -5.362 1.00 0.00 N ATOM 398 CA ARG A 23 -9.098 -3.041 -4.867 1.00 0.00 C ATOM 399 C ARG A 23 -10.345 -3.898 -4.634 1.00 0.00 C ATOM 400 O ARG A 23 -11.276 -3.884 -5.413 1.00 0.00 O ATOM 401 CB ARG A 23 -9.343 -2.025 -5.981 1.00 0.00 C ATOM 402 CG ARG A 23 -8.091 -1.168 -6.174 1.00 0.00 C ATOM 403 CD ARG A 23 -8.272 -0.268 -7.399 1.00 0.00 C ATOM 404 NE ARG A 23 -7.496 0.964 -7.088 1.00 0.00 N ATOM 405 CZ ARG A 23 -8.085 2.128 -7.104 1.00 0.00 C ATOM 406 NH1 ARG A 23 -8.613 2.577 -8.209 1.00 0.00 N ATOM 407 NH2 ARG A 23 -8.145 2.844 -6.014 1.00 0.00 N ATOM 0 H ARG A 23 -7.815 -3.853 -6.368 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.865 -2.557 -3.918 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.591 -2.540 -6.909 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.195 -1.392 -5.730 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.913 -0.561 -5.287 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.217 -1.806 -6.304 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.900 -0.751 -8.303 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.324 -0.040 -7.569 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.503 0.898 -6.862 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.565 2.018 -9.061 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.073 3.487 -8.221 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.731 2.493 -5.150 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.605 3.754 -6.026 1.00 0.00 H new ATOM 421 N ALA A 24 -10.367 -4.645 -3.563 1.00 0.00 N ATOM 422 CA ALA A 24 -11.552 -5.503 -3.276 1.00 0.00 C ATOM 423 C ALA A 24 -12.627 -4.694 -2.544 1.00 0.00 C ATOM 424 O ALA A 24 -12.384 -4.125 -1.499 1.00 0.00 O ATOM 425 CB ALA A 24 -11.020 -6.621 -2.379 1.00 0.00 C ATOM 0 H ALA A 24 -9.616 -4.698 -2.875 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.012 -5.891 -4.185 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.834 -7.299 -2.121 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.242 -7.172 -2.907 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.605 -6.190 -1.468 1.00 0.00 H new ATOM 431 N PHE A 25 -13.813 -4.639 -3.090 1.00 0.00 N ATOM 432 CA PHE A 25 -14.904 -3.867 -2.430 1.00 0.00 C ATOM 433 C PHE A 25 -14.884 -4.100 -0.917 1.00 0.00 C ATOM 434 O PHE A 25 -15.464 -3.297 -0.206 1.00 0.00 O ATOM 435 CB PHE A 25 -16.197 -4.410 -3.039 1.00 0.00 C ATOM 436 CG PHE A 25 -16.588 -3.564 -4.227 1.00 0.00 C ATOM 437 CD1 PHE A 25 -17.004 -2.241 -4.037 1.00 0.00 C ATOM 438 CD2 PHE A 25 -16.536 -4.104 -5.518 1.00 0.00 C ATOM 439 CE1 PHE A 25 -17.368 -1.457 -5.138 1.00 0.00 C ATOM 440 CE2 PHE A 25 -16.899 -3.319 -6.619 1.00 0.00 C ATOM 441 CZ PHE A 25 -17.315 -1.996 -6.430 1.00 0.00 C ATOM 442 OXT PHE A 25 -14.287 -5.078 -0.497 1.00 0.00 O ATOM 0 H PHE A 25 -14.072 -5.096 -3.964 1.00 0.00 H new ATOM 0 HA PHE A 25 -14.799 -2.793 -2.584 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -16.059 -5.447 -3.347 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -16.994 -4.401 -2.295 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -17.044 -1.825 -3.041 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -16.216 -5.125 -5.664 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -17.690 -0.437 -4.991 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -16.858 -3.735 -7.615 1.00 0.00 H new ATOM 0 HZ PHE A 25 -17.595 -1.391 -7.280 1.00 0.00 H new TER 452 PHE A 25