USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 199 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 10 CYS SG : rot -173:sc= 0.756 USER MOD Set 1.2: A 13 CYS SG : rot 115:sc= 0.378 USER MOD Set 1.3: A 26 HIS : no HE2:sc= 0.422 K(o=0.95,f=-1) USER MOD Set 1.4: A 30 HIS : no HD1:sc= -0.607 K(o=0.95,f=-2) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0.618 K(o=0.62,f=-0.26) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 83:sc= 0.0799 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0593 USER MOD Single : A 22 HIS : no HD1:sc= -0.0707 X(o=-0.071,f=0.0044) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 3.168 -4.754 -3.292 1.00 0.00 N ATOM 62 CA LYS A 6 2.002 -5.566 -3.613 1.00 0.00 C ATOM 63 C LYS A 6 1.250 -4.954 -4.784 1.00 0.00 C ATOM 64 O LYS A 6 1.444 -3.780 -5.099 1.00 0.00 O ATOM 65 CB LYS A 6 1.092 -5.684 -2.393 1.00 0.00 C ATOM 66 CG LYS A 6 1.558 -6.728 -1.390 1.00 0.00 C ATOM 67 CD LYS A 6 1.574 -8.122 -1.997 1.00 0.00 C ATOM 68 CE LYS A 6 2.853 -8.868 -1.654 1.00 0.00 C ATOM 69 NZ LYS A 6 2.879 -9.308 -0.233 1.00 0.00 N ATOM 0 HA LYS A 6 2.331 -6.566 -3.895 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.034 -4.715 -1.897 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.084 -5.933 -2.724 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.557 -6.473 -1.037 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.900 -6.717 -0.521 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.715 -8.687 -1.635 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.474 -8.049 -3.080 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.951 -9.737 -2.304 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.711 -8.225 -1.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.768 -9.812 -0.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.812 -8.477 0.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.075 -9.942 -0.051 1.00 0.00 H new ATOM 83 N PRO A 7 0.442 -5.762 -5.487 1.00 0.00 N ATOM 84 CA PRO A 7 -0.288 -5.322 -6.683 1.00 0.00 C ATOM 85 C PRO A 7 -1.236 -4.159 -6.391 1.00 0.00 C ATOM 86 O PRO A 7 -1.580 -3.378 -7.279 1.00 0.00 O ATOM 87 CB PRO A 7 -1.078 -6.564 -7.115 1.00 0.00 C ATOM 88 CG PRO A 7 -1.030 -7.499 -5.953 1.00 0.00 C ATOM 89 CD PRO A 7 0.229 -7.187 -5.207 1.00 0.00 C ATOM 0 HA PRO A 7 0.390 -4.952 -7.452 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.106 -6.305 -7.367 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.637 -7.019 -8.002 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.903 -7.367 -5.313 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.035 -8.536 -6.289 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.121 -7.375 -4.139 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.064 -7.795 -5.555 1.00 0.00 H new ATOM 97 N PHE A 8 -1.602 -4.021 -5.126 1.00 0.00 N ATOM 98 CA PHE A 8 -2.436 -2.925 -4.677 1.00 0.00 C ATOM 99 C PHE A 8 -1.703 -2.154 -3.589 1.00 0.00 C ATOM 100 O PHE A 8 -1.387 -2.707 -2.537 1.00 0.00 O ATOM 101 CB PHE A 8 -3.767 -3.455 -4.142 1.00 0.00 C ATOM 102 CG PHE A 8 -4.414 -4.479 -5.027 1.00 0.00 C ATOM 103 CD1 PHE A 8 -4.145 -5.828 -4.864 1.00 0.00 C ATOM 104 CD2 PHE A 8 -5.303 -4.091 -6.012 1.00 0.00 C ATOM 105 CE1 PHE A 8 -4.751 -6.770 -5.672 1.00 0.00 C ATOM 106 CE2 PHE A 8 -5.910 -5.030 -6.823 1.00 0.00 C ATOM 107 CZ PHE A 8 -5.638 -6.371 -6.650 1.00 0.00 C ATOM 0 H PHE A 8 -1.328 -4.666 -4.385 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.644 -2.262 -5.517 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.603 -3.892 -3.157 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.453 -2.618 -4.009 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.454 -6.146 -4.097 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.525 -3.043 -6.149 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.530 -7.819 -5.538 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.598 -4.714 -7.593 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.118 -7.106 -7.278 1.00 0.00 H new ATOM 117 N GLN A 9 -1.273 -0.950 -3.912 1.00 0.00 N ATOM 118 CA GLN A 9 -0.427 -0.195 -3.009 1.00 0.00 C ATOM 119 C GLN A 9 -1.016 1.171 -2.691 1.00 0.00 C ATOM 120 O GLN A 9 -1.505 1.875 -3.580 1.00 0.00 O ATOM 121 CB GLN A 9 0.959 -0.024 -3.625 1.00 0.00 C ATOM 122 CG GLN A 9 2.007 -0.926 -3.008 1.00 0.00 C ATOM 123 CD GLN A 9 3.162 -0.148 -2.412 1.00 0.00 C ATOM 124 OE1 GLN A 9 4.314 -0.555 -2.520 1.00 0.00 O ATOM 125 NE2 GLN A 9 2.864 0.968 -1.765 1.00 0.00 N ATOM 0 H GLN A 9 -1.494 -0.476 -4.788 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.355 -0.753 -2.076 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.901 -0.226 -4.694 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.272 1.014 -3.513 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.545 -1.537 -2.232 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.387 -1.609 -3.768 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.893 1.274 -1.697 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.605 1.522 -1.335 1.00 0.00 H new ATOM 134 N CYS A 10 -0.855 1.587 -1.441 1.00 0.00 N ATOM 135 CA CYS A 10 -1.234 2.924 -1.031 1.00 0.00 C ATOM 136 C CYS A 10 -0.116 3.896 -1.396 1.00 0.00 C ATOM 137 O CYS A 10 1.045 3.672 -1.049 1.00 0.00 O ATOM 138 CB CYS A 10 -1.494 2.982 0.483 1.00 0.00 C ATOM 139 SG CYS A 10 -1.292 4.654 1.188 1.00 0.00 S ATOM 0 H CYS A 10 -0.463 1.012 -0.695 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.154 3.200 -1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.506 2.630 0.684 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.812 2.298 0.988 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.383 4.593 2.483 1.00 0.00 H new ATOM 144 N PRO A 11 -0.442 4.986 -2.101 1.00 0.00 N ATOM 145 CA PRO A 11 0.538 5.992 -2.490 1.00 0.00 C ATOM 146 C PRO A 11 0.750 7.043 -1.401 1.00 0.00 C ATOM 147 O PRO A 11 1.431 8.045 -1.619 1.00 0.00 O ATOM 148 CB PRO A 11 -0.102 6.613 -3.724 1.00 0.00 C ATOM 149 CG PRO A 11 -1.569 6.531 -3.468 1.00 0.00 C ATOM 150 CD PRO A 11 -1.790 5.316 -2.598 1.00 0.00 C ATOM 0 HA PRO A 11 1.528 5.571 -2.665 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.220 7.646 -3.860 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.174 6.071 -4.629 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.926 7.433 -2.971 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.121 6.443 -4.404 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.476 5.531 -1.779 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.220 4.491 -3.166 1.00 0.00 H new ATOM 158 N ASP A 12 0.108 6.842 -0.253 1.00 0.00 N ATOM 159 CA ASP A 12 0.171 7.805 0.843 1.00 0.00 C ATOM 160 C ASP A 12 1.091 7.316 1.963 1.00 0.00 C ATOM 161 O ASP A 12 2.048 7.997 2.336 1.00 0.00 O ATOM 162 CB ASP A 12 -1.231 8.059 1.404 1.00 0.00 C ATOM 163 CG ASP A 12 -1.312 9.344 2.201 1.00 0.00 C ATOM 164 OD1 ASP A 12 -0.865 9.359 3.367 1.00 0.00 O ATOM 165 OD2 ASP A 12 -1.828 10.347 1.665 1.00 0.00 O ATOM 0 H ASP A 12 -0.463 6.020 -0.057 1.00 0.00 H new ATOM 0 HA ASP A 12 0.579 8.734 0.445 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.946 8.099 0.582 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.522 7.222 2.039 1.00 0.00 H new ATOM 170 N CYS A 13 0.803 6.126 2.481 1.00 0.00 N ATOM 171 CA CYS A 13 1.603 5.540 3.552 1.00 0.00 C ATOM 172 C CYS A 13 2.612 4.551 2.994 1.00 0.00 C ATOM 173 O CYS A 13 3.443 4.022 3.738 1.00 0.00 O ATOM 174 CB CYS A 13 0.711 4.821 4.566 1.00 0.00 C ATOM 175 SG CYS A 13 -0.901 5.612 4.853 1.00 0.00 S ATOM 0 H CYS A 13 0.020 5.547 2.176 1.00 0.00 H new ATOM 0 HA CYS A 13 2.131 6.354 4.048 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.544 3.800 4.223 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.243 4.755 5.515 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.850 4.829 4.432 1.00 0.00 H new ATOM 180 N ASP A 14 2.429 4.205 1.722 1.00 0.00 N ATOM 181 CA ASP A 14 3.225 3.171 1.064 1.00 0.00 C ATOM 182 C ASP A 14 2.822 1.804 1.587 1.00 0.00 C ATOM 183 O ASP A 14 3.642 0.890 1.697 1.00 0.00 O ATOM 184 CB ASP A 14 4.730 3.404 1.256 1.00 0.00 C ATOM 185 CG ASP A 14 5.544 2.959 0.060 1.00 0.00 C ATOM 186 OD1 ASP A 14 4.952 2.463 -0.923 1.00 0.00 O ATOM 187 OD2 ASP A 14 6.783 3.113 0.091 1.00 0.00 O ATOM 0 H ASP A 14 1.726 4.632 1.119 1.00 0.00 H new ATOM 0 HA ASP A 14 3.027 3.219 -0.007 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.910 4.463 1.440 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.067 2.865 2.142 1.00 0.00 H new ATOM 192 N TRP A 15 1.532 1.662 1.868 1.00 0.00 N ATOM 193 CA TRP A 15 0.983 0.394 2.310 1.00 0.00 C ATOM 194 C TRP A 15 0.867 -0.551 1.131 1.00 0.00 C ATOM 195 O TRP A 15 0.710 -0.112 -0.009 1.00 0.00 O ATOM 196 CB TRP A 15 -0.392 0.598 2.937 1.00 0.00 C ATOM 197 CG TRP A 15 -0.398 0.464 4.421 1.00 0.00 C ATOM 198 CD1 TRP A 15 -0.340 1.480 5.324 1.00 0.00 C ATOM 199 CD2 TRP A 15 -0.472 -0.751 5.180 1.00 0.00 C ATOM 200 NE1 TRP A 15 -0.375 0.976 6.601 1.00 0.00 N ATOM 201 CE2 TRP A 15 -0.453 -0.391 6.539 1.00 0.00 C ATOM 202 CE3 TRP A 15 -0.549 -2.107 4.842 1.00 0.00 C ATOM 203 CZ2 TRP A 15 -0.514 -1.337 7.560 1.00 0.00 C ATOM 204 CZ3 TRP A 15 -0.609 -3.044 5.857 1.00 0.00 C ATOM 205 CH2 TRP A 15 -0.589 -2.655 7.201 1.00 0.00 C ATOM 0 H TRP A 15 0.848 2.415 1.796 1.00 0.00 H new ATOM 0 HA TRP A 15 1.651 -0.034 3.058 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -0.761 1.588 2.669 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.087 -0.127 2.513 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.276 2.529 5.073 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.347 1.530 7.457 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.561 -2.416 3.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.502 -1.040 8.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -0.672 -4.093 5.608 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.634 -3.411 7.971 1.00 0.00 H new ATOM 216 N SER A 16 0.946 -1.838 1.391 1.00 0.00 N ATOM 217 CA SER A 16 0.859 -2.817 0.330 1.00 0.00 C ATOM 218 C SER A 16 -0.159 -3.894 0.669 1.00 0.00 C ATOM 219 O SER A 16 -0.156 -4.445 1.771 1.00 0.00 O ATOM 220 CB SER A 16 2.230 -3.439 0.087 1.00 0.00 C ATOM 221 OG SER A 16 3.172 -2.971 1.040 1.00 0.00 O ATOM 0 H SER A 16 1.070 -2.230 2.325 1.00 0.00 H new ATOM 0 HA SER A 16 0.529 -2.316 -0.580 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.157 -4.525 0.144 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.572 -3.195 -0.919 1.00 0.00 H new ATOM 0 HG SER A 16 4.044 -3.383 0.868 1.00 0.00 H new ATOM 227 N PHE A 17 -1.055 -4.155 -0.268 1.00 0.00 N ATOM 228 CA PHE A 17 -2.108 -5.132 -0.070 1.00 0.00 C ATOM 229 C PHE A 17 -2.158 -6.100 -1.239 1.00 0.00 C ATOM 230 O PHE A 17 -2.040 -5.698 -2.398 1.00 0.00 O ATOM 231 CB PHE A 17 -3.460 -4.432 0.083 1.00 0.00 C ATOM 232 CG PHE A 17 -3.488 -3.420 1.192 1.00 0.00 C ATOM 233 CD1 PHE A 17 -3.086 -2.115 0.963 1.00 0.00 C ATOM 234 CD2 PHE A 17 -3.913 -3.774 2.462 1.00 0.00 C ATOM 235 CE1 PHE A 17 -3.102 -1.183 1.978 1.00 0.00 C ATOM 236 CE2 PHE A 17 -3.932 -2.844 3.484 1.00 0.00 C ATOM 237 CZ PHE A 17 -3.527 -1.547 3.241 1.00 0.00 C ATOM 0 H PHE A 17 -1.072 -3.699 -1.180 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.893 -5.690 0.841 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.713 -3.938 -0.855 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.230 -5.182 0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.756 -1.824 -0.023 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.233 -4.787 2.655 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.783 -0.169 1.786 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.263 -3.131 4.471 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.542 -0.818 4.037 1.00 0.00 H new ATOM 247 N SER A 18 -2.335 -7.370 -0.930 1.00 0.00 N ATOM 248 CA SER A 18 -2.437 -8.396 -1.947 1.00 0.00 C ATOM 249 C SER A 18 -3.866 -8.452 -2.484 1.00 0.00 C ATOM 250 O SER A 18 -4.131 -9.065 -3.519 1.00 0.00 O ATOM 251 CB SER A 18 -2.033 -9.746 -1.351 1.00 0.00 C ATOM 252 OG SER A 18 -1.610 -9.601 0.000 1.00 0.00 O ATOM 0 H SER A 18 -2.412 -7.717 0.026 1.00 0.00 H new ATOM 0 HA SER A 18 -1.766 -8.161 -2.773 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.875 -10.436 -1.400 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.229 -10.183 -1.943 1.00 0.00 H new ATOM 0 HG SER A 18 -2.394 -9.588 0.588 1.00 0.00 H new ATOM 258 N ARG A 19 -4.782 -7.804 -1.773 1.00 0.00 N ATOM 259 CA ARG A 19 -6.183 -7.779 -2.165 1.00 0.00 C ATOM 260 C ARG A 19 -6.676 -6.375 -2.384 1.00 0.00 C ATOM 261 O ARG A 19 -6.355 -5.443 -1.646 1.00 0.00 O ATOM 262 CB ARG A 19 -7.044 -8.480 -1.125 1.00 0.00 C ATOM 263 CG ARG A 19 -6.878 -9.984 -1.147 1.00 0.00 C ATOM 264 CD ARG A 19 -8.200 -10.701 -1.348 1.00 0.00 C ATOM 265 NE ARG A 19 -9.262 -10.135 -0.522 1.00 0.00 N ATOM 266 CZ ARG A 19 -9.918 -10.806 0.417 1.00 0.00 C ATOM 267 NH1 ARG A 19 -9.633 -12.083 0.649 1.00 0.00 N ATOM 268 NH2 ARG A 19 -10.866 -10.197 1.112 1.00 0.00 N ATOM 0 H ARG A 19 -4.576 -7.287 -0.918 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.264 -8.313 -3.112 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.788 -8.105 -0.134 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.091 -8.232 -1.299 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.191 -10.261 -1.946 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.427 -10.312 -0.211 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.488 -10.643 -2.398 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.079 -11.758 -1.109 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.517 -9.160 -0.676 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.908 -12.551 0.105 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.139 -12.595 1.371 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.088 -9.219 0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.375 -10.706 1.835 1.00 0.00 H new ATOM 282 N SER A 20 -7.444 -6.257 -3.439 1.00 0.00 N ATOM 283 CA SER A 20 -7.987 -5.006 -3.887 1.00 0.00 C ATOM 284 C SER A 20 -8.935 -4.398 -2.855 1.00 0.00 C ATOM 285 O SER A 20 -8.855 -3.209 -2.544 1.00 0.00 O ATOM 286 CB SER A 20 -8.702 -5.279 -5.195 1.00 0.00 C ATOM 287 OG SER A 20 -9.486 -6.460 -5.112 1.00 0.00 O ATOM 0 H SER A 20 -7.713 -7.050 -4.022 1.00 0.00 H new ATOM 0 HA SER A 20 -7.190 -4.276 -4.026 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.340 -4.432 -5.448 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.972 -5.379 -5.998 1.00 0.00 H new ATOM 0 HG SER A 20 -9.938 -6.613 -5.968 1.00 0.00 H new ATOM 293 N ASP A 21 -9.786 -5.237 -2.279 1.00 0.00 N ATOM 294 CA ASP A 21 -10.722 -4.807 -1.261 1.00 0.00 C ATOM 295 C ASP A 21 -9.994 -4.386 0.007 1.00 0.00 C ATOM 296 O ASP A 21 -10.442 -3.493 0.717 1.00 0.00 O ATOM 297 CB ASP A 21 -11.699 -5.936 -0.947 1.00 0.00 C ATOM 298 CG ASP A 21 -11.027 -7.170 -0.389 1.00 0.00 C ATOM 299 OD1 ASP A 21 -10.113 -7.704 -1.051 1.00 0.00 O ATOM 300 OD2 ASP A 21 -11.413 -7.616 0.709 1.00 0.00 O ATOM 0 H ASP A 21 -9.843 -6.230 -2.506 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.271 -3.946 -1.642 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.439 -5.578 -0.231 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -12.238 -6.204 -1.856 1.00 0.00 H new ATOM 305 N HIS A 22 -8.850 -5.008 0.271 1.00 0.00 N ATOM 306 CA HIS A 22 -8.064 -4.668 1.449 1.00 0.00 C ATOM 307 C HIS A 22 -7.448 -3.286 1.292 1.00 0.00 C ATOM 308 O HIS A 22 -7.454 -2.483 2.226 1.00 0.00 O ATOM 309 CB HIS A 22 -6.975 -5.705 1.684 1.00 0.00 C ATOM 310 CG HIS A 22 -7.433 -6.865 2.510 1.00 0.00 C ATOM 311 ND1 HIS A 22 -6.630 -7.495 3.434 1.00 0.00 N ATOM 312 CD2 HIS A 22 -8.625 -7.511 2.544 1.00 0.00 C ATOM 313 CE1 HIS A 22 -7.304 -8.478 4.001 1.00 0.00 C ATOM 314 NE2 HIS A 22 -8.516 -8.510 3.480 1.00 0.00 N ATOM 0 H HIS A 22 -8.450 -5.744 -0.310 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.727 -4.661 2.314 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.618 -6.071 0.722 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -6.128 -5.228 2.178 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -9.496 -7.283 1.947 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.927 -9.144 4.763 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.252 -9.170 3.732 1.00 0.00 H new ATOM 323 N LEU A 23 -6.968 -2.997 0.089 1.00 0.00 N ATOM 324 CA LEU A 23 -6.409 -1.689 -0.213 1.00 0.00 C ATOM 325 C LEU A 23 -7.490 -0.625 -0.139 1.00 0.00 C ATOM 326 O LEU A 23 -7.283 0.441 0.437 1.00 0.00 O ATOM 327 CB LEU A 23 -5.769 -1.672 -1.600 1.00 0.00 C ATOM 328 CG LEU A 23 -5.309 -0.289 -2.063 1.00 0.00 C ATOM 329 CD1 LEU A 23 -4.036 0.116 -1.341 1.00 0.00 C ATOM 330 CD2 LEU A 23 -5.108 -0.260 -3.569 1.00 0.00 C ATOM 0 H LEU A 23 -6.955 -3.652 -0.693 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.639 -1.475 0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.912 -2.346 -1.601 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.484 -2.065 -2.322 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.089 0.431 -1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.722 1.103 -1.682 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.220 0.145 -0.267 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.250 -0.609 -1.555 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.781 0.734 -3.873 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.351 -0.993 -3.849 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.048 -0.501 -4.066 1.00 0.00 H new ATOM 342 N ALA A 24 -8.650 -0.932 -0.703 1.00 0.00 N ATOM 343 CA ALA A 24 -9.775 -0.011 -0.691 1.00 0.00 C ATOM 344 C ALA A 24 -10.235 0.262 0.734 1.00 0.00 C ATOM 345 O ALA A 24 -10.551 1.398 1.088 1.00 0.00 O ATOM 346 CB ALA A 24 -10.920 -0.569 -1.519 1.00 0.00 C ATOM 0 H ALA A 24 -8.836 -1.816 -1.176 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.451 0.932 -1.131 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.756 0.130 -1.502 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.589 -0.713 -2.547 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.238 -1.525 -1.103 1.00 0.00 H new ATOM 352 N LEU A 25 -10.178 -0.772 1.570 1.00 0.00 N ATOM 353 CA LEU A 25 -10.531 -0.646 2.981 1.00 0.00 C ATOM 354 C LEU A 25 -9.568 0.297 3.696 1.00 0.00 C ATOM 355 O LEU A 25 -9.887 0.859 4.745 1.00 0.00 O ATOM 356 CB LEU A 25 -10.506 -2.021 3.654 1.00 0.00 C ATOM 357 CG LEU A 25 -11.824 -2.460 4.292 1.00 0.00 C ATOM 358 CD1 LEU A 25 -12.243 -3.823 3.766 1.00 0.00 C ATOM 359 CD2 LEU A 25 -11.690 -2.489 5.806 1.00 0.00 C ATOM 0 H LEU A 25 -9.889 -1.710 1.293 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.537 -0.232 3.047 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.215 -2.765 2.912 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.733 -2.017 4.422 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.597 -1.739 4.026 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.183 -4.119 4.231 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.373 -3.771 2.685 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.473 -4.557 4.004 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.635 -2.803 6.249 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.906 -3.191 6.088 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.433 -1.493 6.168 1.00 0.00 H new ATOM 371 N HIS A 26 -8.391 0.476 3.115 1.00 0.00 N ATOM 372 CA HIS A 26 -7.382 1.343 3.691 1.00 0.00 C ATOM 373 C HIS A 26 -7.427 2.733 3.057 1.00 0.00 C ATOM 374 O HIS A 26 -7.278 3.741 3.741 1.00 0.00 O ATOM 375 CB HIS A 26 -5.993 0.715 3.503 1.00 0.00 C ATOM 376 CG HIS A 26 -4.863 1.638 3.835 1.00 0.00 C ATOM 377 ND1 HIS A 26 -4.460 1.930 5.113 1.00 0.00 N ATOM 378 CD2 HIS A 26 -4.088 2.389 3.015 1.00 0.00 C ATOM 379 CE1 HIS A 26 -3.480 2.839 5.031 1.00 0.00 C ATOM 380 NE2 HIS A 26 -3.217 3.157 3.775 1.00 0.00 N ATOM 0 H HIS A 26 -8.113 0.029 2.241 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.586 1.454 4.756 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.919 -0.175 4.129 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.890 0.387 2.469 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.838 1.528 5.971 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.140 2.390 1.936 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.969 3.260 5.884 1.00 0.00 H new ATOM 388 N ARG A 27 -7.520 2.779 1.736 1.00 0.00 N ATOM 389 CA ARG A 27 -7.428 4.042 1.012 1.00 0.00 C ATOM 390 C ARG A 27 -8.721 4.841 1.091 1.00 0.00 C ATOM 391 O ARG A 27 -8.745 6.016 0.739 1.00 0.00 O ATOM 392 CB ARG A 27 -7.042 3.797 -0.448 1.00 0.00 C ATOM 393 CG ARG A 27 -5.687 3.138 -0.602 1.00 0.00 C ATOM 394 CD ARG A 27 -4.860 3.769 -1.717 1.00 0.00 C ATOM 395 NE ARG A 27 -5.418 5.034 -2.195 1.00 0.00 N ATOM 396 CZ ARG A 27 -5.958 5.200 -3.406 1.00 0.00 C ATOM 397 NH1 ARG A 27 -5.980 4.188 -4.265 1.00 0.00 N ATOM 398 NH2 ARG A 27 -6.465 6.379 -3.762 1.00 0.00 N ATOM 0 H ARG A 27 -7.659 1.960 1.144 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.648 4.634 1.492 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.800 3.170 -0.918 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.040 4.748 -0.981 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.141 3.211 0.338 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.823 2.077 -0.810 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.845 3.938 -1.358 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.791 3.070 -2.551 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.393 5.837 -1.567 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.585 3.286 -4.000 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.392 4.313 -5.190 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.443 7.162 -3.109 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.876 6.499 -4.688 1.00 0.00 H new ATOM 412 N LYS A 28 -9.781 4.231 1.604 1.00 0.00 N ATOM 413 CA LYS A 28 -11.051 4.930 1.759 1.00 0.00 C ATOM 414 C LYS A 28 -10.909 6.093 2.740 1.00 0.00 C ATOM 415 O LYS A 28 -11.534 7.137 2.569 1.00 0.00 O ATOM 416 CB LYS A 28 -12.156 3.972 2.219 1.00 0.00 C ATOM 417 CG LYS A 28 -11.881 3.292 3.549 1.00 0.00 C ATOM 418 CD LYS A 28 -12.995 2.324 3.912 1.00 0.00 C ATOM 419 CE LYS A 28 -14.015 2.970 4.833 1.00 0.00 C ATOM 420 NZ LYS A 28 -14.122 2.248 6.125 1.00 0.00 N ATOM 0 H LYS A 28 -9.788 3.261 1.918 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.334 5.330 0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.092 4.525 2.294 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.298 3.207 1.456 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.933 2.757 3.498 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.780 4.044 4.331 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.490 1.980 3.004 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.571 1.445 4.397 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.734 4.007 5.018 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.989 2.986 4.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.828 2.718 6.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.415 1.265 5.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.199 2.254 6.604 1.00 0.00 H new ATOM 434 N ARG A 29 -10.005 5.945 3.709 1.00 0.00 N ATOM 435 CA ARG A 29 -9.721 7.008 4.663 1.00 0.00 C ATOM 436 C ARG A 29 -8.903 8.118 4.004 1.00 0.00 C ATOM 437 O ARG A 29 -8.760 9.209 4.552 1.00 0.00 O ATOM 438 CB ARG A 29 -8.976 6.446 5.877 1.00 0.00 C ATOM 439 CG ARG A 29 -7.527 6.074 5.600 1.00 0.00 C ATOM 440 CD ARG A 29 -6.651 6.244 6.830 1.00 0.00 C ATOM 441 NE ARG A 29 -7.075 5.382 7.932 1.00 0.00 N ATOM 442 CZ ARG A 29 -6.302 4.459 8.508 1.00 0.00 C ATOM 443 NH1 ARG A 29 -5.046 4.286 8.113 1.00 0.00 N ATOM 444 NH2 ARG A 29 -6.787 3.718 9.494 1.00 0.00 N ATOM 0 H ARG A 29 -9.458 5.096 3.851 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.667 7.432 4.999 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.003 7.183 6.680 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.504 5.563 6.237 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.477 5.040 5.259 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.141 6.695 4.791 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.616 6.018 6.571 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.679 7.285 7.153 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.026 5.493 8.284 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.664 4.861 7.363 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.464 3.578 8.560 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.747 3.854 9.810 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.200 3.011 9.937 1.00 0.00 H new ATOM 458 N HIS A 30 -8.402 7.837 2.809 1.00 0.00 N ATOM 459 CA HIS A 30 -7.642 8.814 2.039 1.00 0.00 C ATOM 460 C HIS A 30 -8.545 9.487 1.019 1.00 0.00 C ATOM 461 O HIS A 30 -8.287 10.606 0.569 1.00 0.00 O ATOM 462 CB HIS A 30 -6.475 8.140 1.305 1.00 0.00 C ATOM 463 CG HIS A 30 -5.476 7.457 2.193 1.00 0.00 C ATOM 464 ND1 HIS A 30 -5.052 7.957 3.399 1.00 0.00 N ATOM 465 CD2 HIS A 30 -4.791 6.294 2.010 1.00 0.00 C ATOM 466 CE1 HIS A 30 -4.145 7.111 3.900 1.00 0.00 C ATOM 467 NE2 HIS A 30 -3.944 6.082 3.099 1.00 0.00 N ATOM 0 H HIS A 30 -8.509 6.933 2.348 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.246 9.557 2.732 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.879 7.407 0.607 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.956 8.892 0.711 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.888 5.639 1.157 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.640 7.253 4.844 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.306 5.299 3.244 1.00 0.00 H new