USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 370 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 33 GLN : amide:sc= -0.644 K(o=-5.3,f=0.68) USER MOD Set 1.2: A 49 ASN : amide:sc= -5.7! K(o=-5.3!,f=0.68) USER MOD Set 1.3: A 51 ASN : amide:sc= 1.01 K(o=-5.3,f=0.68) USER MOD Single : A 6 SER OG : rot -10:sc= 0.784 USER MOD Single : A 8 LYS NZ :NH3+ -131:sc= -2.8! (180deg=-5.54!) USER MOD Single : A 12 ASN : amide:sc= -0.218 X(o=-0.22,f=-0.21) USER MOD Single : A 18 LYS NZ :NH3+ -134:sc= -0.238 (180deg=-1.46!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0536 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00473 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 178:sc= -2.67! (180deg=-2.75) USER MOD Single : A 29 LYS NZ :NH3+ -170:sc= -1.65 (180deg=-2.26!) USER MOD Single : A 30 GLN : amide:sc= -3.88! C(o=-3.9!,f=-7.4!) USER MOD Single : A 34 ASN : amide:sc= -6.42! C(o=-6.4!,f=-0.84!) USER MOD Single : A 48 TYR OH : rot 120:sc= -0.418 USER MOD Single : A 52 SER OG : rot -130:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.964 -0.608 4.473 1.00 0.00 N ATOM 55 CA TRP A 4 1.557 -0.566 3.989 1.00 0.00 C ATOM 56 C TRP A 4 1.476 0.378 2.789 1.00 0.00 C ATOM 57 O TRP A 4 2.403 1.111 2.504 1.00 0.00 O ATOM 58 CB TRP A 4 0.643 -0.066 5.108 1.00 0.00 C ATOM 59 CG TRP A 4 0.698 -1.026 6.253 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.728 -1.132 7.124 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.290 -2.018 6.661 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.437 -2.123 8.045 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.207 -2.700 7.805 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.559 -2.392 6.158 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.528 -3.718 8.429 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.301 -3.416 6.785 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.786 -4.076 7.918 1.00 0.00 C ATOM 0 HA TRP A 4 1.236 -1.565 3.692 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.956 0.926 5.434 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.380 0.026 4.744 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.631 -0.539 7.104 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.057 -2.394 8.809 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.962 -1.891 5.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.129 -4.223 9.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.268 -3.695 6.394 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.359 -4.858 8.394 1.00 0.00 H new ATOM 78 N VAL A 5 0.381 0.359 2.074 1.00 0.00 N ATOM 79 CA VAL A 5 0.241 1.245 0.878 1.00 0.00 C ATOM 80 C VAL A 5 -1.174 1.823 0.834 1.00 0.00 C ATOM 81 O VAL A 5 -2.064 1.356 1.517 1.00 0.00 O ATOM 82 CB VAL A 5 0.492 0.416 -0.385 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.589 1.337 -1.603 1.00 0.00 C ATOM 84 CG2 VAL A 5 1.799 -0.362 -0.230 1.00 0.00 C ATOM 0 H VAL A 5 -0.426 -0.234 2.267 1.00 0.00 H new ATOM 0 HA VAL A 5 0.962 2.061 0.936 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.335 -0.280 -0.528 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.768 0.740 -2.497 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.343 1.890 -1.716 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.412 2.038 -1.464 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.979 -0.953 -1.128 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.623 0.336 -0.083 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.728 -1.025 0.632 1.00 0.00 H new ATOM 94 N SER A 6 -1.384 2.838 0.029 1.00 0.00 N ATOM 95 CA SER A 6 -2.740 3.467 -0.083 1.00 0.00 C ATOM 96 C SER A 6 -3.288 3.220 -1.505 1.00 0.00 C ATOM 97 O SER A 6 -2.511 3.080 -2.430 1.00 0.00 O ATOM 98 CB SER A 6 -2.600 4.973 0.161 1.00 0.00 C ATOM 99 OG SER A 6 -2.529 5.214 1.560 1.00 0.00 O ATOM 0 H SER A 6 -0.667 3.261 -0.561 1.00 0.00 H new ATOM 0 HA SER A 6 -3.423 3.037 0.649 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.704 5.352 -0.332 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.449 5.504 -0.269 1.00 0.00 H new ATOM 0 HG SER A 6 -2.744 4.390 2.045 1.00 0.00 H new ATOM 105 N PRO A 7 -4.601 3.175 -1.661 1.00 0.00 N ATOM 106 CA PRO A 7 -5.208 2.949 -2.990 1.00 0.00 C ATOM 107 C PRO A 7 -4.651 3.952 -4.013 1.00 0.00 C ATOM 108 O PRO A 7 -4.342 3.600 -5.134 1.00 0.00 O ATOM 109 CB PRO A 7 -6.729 3.145 -2.772 1.00 0.00 C ATOM 110 CG PRO A 7 -6.955 3.395 -1.252 1.00 0.00 C ATOM 111 CD PRO A 7 -5.576 3.342 -0.560 1.00 0.00 C ATOM 0 HA PRO A 7 -4.986 1.959 -3.388 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.095 3.988 -3.358 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.280 2.265 -3.102 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.428 4.363 -1.089 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.622 2.641 -0.835 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.382 4.254 0.004 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.520 2.513 0.146 1.00 0.00 H new ATOM 119 N LYS A 8 -4.531 5.197 -3.641 1.00 0.00 N ATOM 120 CA LYS A 8 -4.006 6.214 -4.598 1.00 0.00 C ATOM 121 C LYS A 8 -2.596 5.824 -5.051 1.00 0.00 C ATOM 122 O LYS A 8 -2.160 6.179 -6.127 1.00 0.00 O ATOM 123 CB LYS A 8 -3.963 7.584 -3.914 1.00 0.00 C ATOM 124 CG LYS A 8 -3.415 7.432 -2.490 1.00 0.00 C ATOM 125 CD LYS A 8 -2.945 8.793 -1.965 1.00 0.00 C ATOM 126 CE LYS A 8 -4.138 9.745 -1.850 1.00 0.00 C ATOM 127 NZ LYS A 8 -4.497 10.259 -3.202 1.00 0.00 N ATOM 0 H LYS A 8 -4.773 5.554 -2.717 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.661 6.260 -5.468 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.334 8.267 -4.485 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.962 8.019 -3.885 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.186 7.026 -1.835 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.586 6.724 -2.483 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.469 8.673 -0.992 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.196 9.213 -2.637 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.989 9.226 -1.409 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.892 10.575 -1.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.594 11.294 -3.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.750 10.005 -3.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.398 9.837 -3.506 1.00 0.00 H new ATOM 141 N GLU A 9 -1.877 5.096 -4.240 1.00 0.00 N ATOM 142 CA GLU A 9 -0.495 4.687 -4.629 1.00 0.00 C ATOM 143 C GLU A 9 -0.561 3.423 -5.492 1.00 0.00 C ATOM 144 O GLU A 9 0.314 3.161 -6.293 1.00 0.00 O ATOM 145 CB GLU A 9 0.324 4.405 -3.365 1.00 0.00 C ATOM 146 CG GLU A 9 0.770 5.727 -2.733 1.00 0.00 C ATOM 147 CD GLU A 9 1.890 6.341 -3.574 1.00 0.00 C ATOM 148 OE1 GLU A 9 2.974 5.782 -3.582 1.00 0.00 O ATOM 149 OE2 GLU A 9 1.646 7.363 -4.196 1.00 0.00 O ATOM 0 H GLU A 9 -2.186 4.767 -3.325 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.022 5.488 -5.198 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.272 3.834 -2.654 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.194 3.797 -3.612 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.073 6.416 -2.672 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.117 5.557 -1.714 1.00 0.00 H new ATOM 156 N LEU A 10 -1.595 2.640 -5.339 1.00 0.00 N ATOM 157 CA LEU A 10 -1.720 1.397 -6.153 1.00 0.00 C ATOM 158 C LEU A 10 -2.300 1.750 -7.524 1.00 0.00 C ATOM 159 O LEU A 10 -2.125 1.033 -8.489 1.00 0.00 O ATOM 160 CB LEU A 10 -2.658 0.414 -5.443 1.00 0.00 C ATOM 161 CG LEU A 10 -2.108 0.065 -4.053 1.00 0.00 C ATOM 162 CD1 LEU A 10 -3.146 -0.772 -3.299 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.800 -0.736 -4.183 1.00 0.00 C ATOM 0 H LEU A 10 -2.359 2.808 -4.685 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.738 0.939 -6.275 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.652 0.852 -5.349 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.764 -0.493 -6.038 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.904 0.986 -3.507 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.762 -1.024 -2.310 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.068 -0.201 -3.195 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.347 -1.688 -3.854 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.421 -0.977 -3.190 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.991 -1.658 -4.732 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.061 -0.141 -4.719 1.00 0.00 H new ATOM 175 N ALA A 11 -2.998 2.849 -7.604 1.00 0.00 N ATOM 176 CA ALA A 11 -3.605 3.278 -8.900 1.00 0.00 C ATOM 177 C ALA A 11 -2.517 3.583 -9.947 1.00 0.00 C ATOM 178 O ALA A 11 -2.722 4.398 -10.826 1.00 0.00 O ATOM 179 CB ALA A 11 -4.451 4.534 -8.658 1.00 0.00 C ATOM 0 H ALA A 11 -3.177 3.476 -6.820 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.227 2.469 -9.283 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.900 4.857 -9.597 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.238 4.309 -7.938 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.817 5.330 -8.266 1.00 0.00 H new ATOM 185 N ASN A 12 -1.364 2.961 -9.872 1.00 0.00 N ATOM 186 CA ASN A 12 -0.293 3.259 -10.877 1.00 0.00 C ATOM 187 C ASN A 12 0.557 2.014 -11.162 1.00 0.00 C ATOM 188 O ASN A 12 1.366 2.011 -12.068 1.00 0.00 O ATOM 189 CB ASN A 12 0.609 4.372 -10.339 1.00 0.00 C ATOM 190 CG ASN A 12 1.578 4.819 -11.436 1.00 0.00 C ATOM 191 OD1 ASN A 12 2.777 4.678 -11.298 1.00 0.00 O ATOM 192 ND2 ASN A 12 1.107 5.357 -12.528 1.00 0.00 N ATOM 0 H ASN A 12 -1.119 2.267 -9.166 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.769 3.573 -11.806 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.004 5.216 -10.007 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.164 4.017 -9.471 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.745 5.659 -13.264 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.101 5.476 -12.645 1.00 0.00 H new ATOM 199 N LEU A 13 0.388 0.952 -10.419 1.00 0.00 N ATOM 200 CA LEU A 13 1.202 -0.269 -10.695 1.00 0.00 C ATOM 201 C LEU A 13 0.584 -1.001 -11.905 1.00 0.00 C ATOM 202 O LEU A 13 -0.616 -0.944 -12.082 1.00 0.00 O ATOM 203 CB LEU A 13 1.185 -1.187 -9.463 1.00 0.00 C ATOM 204 CG LEU A 13 1.545 -0.389 -8.201 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.774 -1.355 -7.034 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.824 0.426 -8.438 1.00 0.00 C ATOM 0 H LEU A 13 -0.269 0.876 -9.643 1.00 0.00 H new ATOM 0 HA LEU A 13 2.234 0.005 -10.914 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.198 -1.636 -9.349 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.893 -2.004 -9.600 1.00 0.00 H new ATOM 0 HG LEU A 13 0.725 0.289 -7.966 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.030 -0.789 -6.138 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.865 -1.929 -6.854 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.590 -2.035 -7.279 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.070 0.988 -7.537 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.645 -0.248 -8.681 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.666 1.118 -9.265 1.00 0.00 H new ATOM 218 N PRO A 14 1.394 -1.660 -12.719 1.00 0.00 N ATOM 219 CA PRO A 14 0.868 -2.371 -13.905 1.00 0.00 C ATOM 220 C PRO A 14 -0.166 -3.433 -13.497 1.00 0.00 C ATOM 221 O PRO A 14 -1.336 -3.323 -13.804 1.00 0.00 O ATOM 222 CB PRO A 14 2.109 -3.024 -14.563 1.00 0.00 C ATOM 223 CG PRO A 14 3.329 -2.739 -13.640 1.00 0.00 C ATOM 224 CD PRO A 14 2.861 -1.757 -12.545 1.00 0.00 C ATOM 0 HA PRO A 14 0.352 -1.698 -14.589 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.960 -4.097 -14.682 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.277 -2.613 -15.559 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.697 -3.663 -13.195 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.152 -2.311 -14.213 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.117 -2.123 -11.551 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.337 -0.783 -12.658 1.00 0.00 H new ATOM 232 N GLY A 15 0.268 -4.465 -12.823 1.00 0.00 N ATOM 233 CA GLY A 15 -0.669 -5.553 -12.404 1.00 0.00 C ATOM 234 C GLY A 15 -1.981 -4.959 -11.886 1.00 0.00 C ATOM 235 O GLY A 15 -3.045 -5.514 -12.079 1.00 0.00 O ATOM 0 H GLY A 15 1.239 -4.603 -12.542 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.870 -6.213 -13.248 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.206 -6.161 -11.627 1.00 0.00 H new ATOM 239 N LEU A 16 -1.915 -3.834 -11.226 1.00 0.00 N ATOM 240 CA LEU A 16 -3.156 -3.197 -10.688 1.00 0.00 C ATOM 241 C LEU A 16 -3.656 -2.143 -11.701 1.00 0.00 C ATOM 242 O LEU A 16 -2.854 -1.574 -12.412 1.00 0.00 O ATOM 243 CB LEU A 16 -2.810 -2.516 -9.360 1.00 0.00 C ATOM 244 CG LEU A 16 -1.940 -3.450 -8.516 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.714 -2.821 -7.142 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.646 -4.802 -8.348 1.00 0.00 C ATOM 0 H LEU A 16 -1.052 -3.325 -11.035 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.935 -3.943 -10.530 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.283 -1.580 -9.546 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.723 -2.265 -8.819 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.982 -3.603 -9.013 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.095 -3.483 -6.536 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.212 -1.861 -7.260 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.674 -2.670 -6.648 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.024 -5.465 -7.747 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.604 -4.653 -7.850 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.812 -5.250 -9.328 1.00 0.00 H new ATOM 258 N PRO A 17 -4.956 -1.895 -11.756 1.00 0.00 N ATOM 259 CA PRO A 17 -5.495 -0.894 -12.698 1.00 0.00 C ATOM 260 C PRO A 17 -4.770 0.447 -12.511 1.00 0.00 C ATOM 261 O PRO A 17 -3.874 0.574 -11.701 1.00 0.00 O ATOM 262 CB PRO A 17 -7.000 -0.786 -12.353 1.00 0.00 C ATOM 263 CG PRO A 17 -7.294 -1.814 -11.220 1.00 0.00 C ATOM 264 CD PRO A 17 -5.975 -2.561 -10.915 1.00 0.00 C ATOM 0 HA PRO A 17 -5.351 -1.175 -13.741 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.248 0.225 -12.028 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.611 -0.997 -13.231 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.662 -1.307 -10.328 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.069 -2.515 -11.530 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.719 -2.495 -9.858 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.056 -3.621 -11.157 1.00 0.00 H new ATOM 272 N LYS A 18 -5.153 1.448 -13.262 1.00 0.00 N ATOM 273 CA LYS A 18 -4.494 2.786 -13.144 1.00 0.00 C ATOM 274 C LYS A 18 -5.339 3.687 -12.247 1.00 0.00 C ATOM 275 O LYS A 18 -4.877 4.697 -11.755 1.00 0.00 O ATOM 276 CB LYS A 18 -4.386 3.428 -14.532 1.00 0.00 C ATOM 277 CG LYS A 18 -3.620 2.499 -15.494 1.00 0.00 C ATOM 278 CD LYS A 18 -2.099 2.717 -15.361 1.00 0.00 C ATOM 279 CE LYS A 18 -1.648 3.876 -16.260 1.00 0.00 C ATOM 280 NZ LYS A 18 -2.002 3.575 -17.675 1.00 0.00 N ATOM 0 H LYS A 18 -5.898 1.396 -13.956 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.499 2.662 -12.717 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.382 3.628 -14.926 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.874 4.387 -14.457 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.864 1.459 -15.276 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.932 2.692 -16.520 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.845 2.932 -14.323 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.568 1.806 -15.637 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.127 4.803 -15.944 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.572 4.025 -16.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.189 3.786 -18.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.251 2.569 -17.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.813 4.159 -17.962 1.00 0.00 H new ATOM 294 N THR A 19 -6.580 3.330 -12.039 1.00 0.00 N ATOM 295 CA THR A 19 -7.482 4.159 -11.180 1.00 0.00 C ATOM 296 C THR A 19 -7.697 3.454 -9.840 1.00 0.00 C ATOM 297 O THR A 19 -7.998 2.278 -9.788 1.00 0.00 O ATOM 298 CB THR A 19 -8.831 4.324 -11.884 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.614 3.158 -11.678 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.600 4.526 -13.380 1.00 0.00 C ATOM 0 H THR A 19 -7.012 2.493 -12.430 1.00 0.00 H new ATOM 0 HA THR A 19 -7.030 5.136 -11.010 1.00 0.00 H new ATOM 0 HB THR A 19 -9.354 5.190 -11.477 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.479 3.261 -12.127 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.559 4.644 -13.884 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.995 5.419 -13.537 1.00 0.00 H new ATOM 0 HG23 THR A 19 -8.080 3.659 -13.788 1.00 0.00 H new ATOM 308 N SER A 20 -7.549 4.163 -8.756 1.00 0.00 N ATOM 309 CA SER A 20 -7.749 3.533 -7.421 1.00 0.00 C ATOM 310 C SER A 20 -9.118 2.851 -7.383 1.00 0.00 C ATOM 311 O SER A 20 -9.321 1.882 -6.677 1.00 0.00 O ATOM 312 CB SER A 20 -7.683 4.612 -6.336 1.00 0.00 C ATOM 313 OG SER A 20 -8.403 5.758 -6.771 1.00 0.00 O ATOM 0 H SER A 20 -7.298 5.151 -8.737 1.00 0.00 H new ATOM 0 HA SER A 20 -6.969 2.792 -7.244 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.105 4.234 -5.405 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.645 4.876 -6.131 1.00 0.00 H new ATOM 0 HG SER A 20 -8.365 6.451 -6.079 1.00 0.00 H new ATOM 319 N ALA A 21 -10.059 3.348 -8.137 1.00 0.00 N ATOM 320 CA ALA A 21 -11.414 2.729 -8.143 1.00 0.00 C ATOM 321 C ALA A 21 -11.297 1.246 -8.492 1.00 0.00 C ATOM 322 O ALA A 21 -11.753 0.387 -7.764 1.00 0.00 O ATOM 323 CB ALA A 21 -12.292 3.431 -9.182 1.00 0.00 C ATOM 0 H ALA A 21 -9.948 4.156 -8.749 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.865 2.834 -7.156 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.283 2.978 -9.186 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.377 4.488 -8.932 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.841 3.327 -10.169 1.00 0.00 H new ATOM 329 N GLY A 22 -10.689 0.942 -9.603 1.00 0.00 N ATOM 330 CA GLY A 22 -10.539 -0.484 -10.009 1.00 0.00 C ATOM 331 C GLY A 22 -9.823 -1.260 -8.903 1.00 0.00 C ATOM 332 O GLY A 22 -10.107 -2.415 -8.659 1.00 0.00 O ATOM 0 H GLY A 22 -10.288 1.621 -10.250 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.518 -0.923 -10.200 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.973 -0.550 -10.938 1.00 0.00 H new ATOM 336 N VAL A 23 -8.894 -0.636 -8.232 1.00 0.00 N ATOM 337 CA VAL A 23 -8.164 -1.345 -7.144 1.00 0.00 C ATOM 338 C VAL A 23 -9.135 -1.671 -6.010 1.00 0.00 C ATOM 339 O VAL A 23 -9.403 -2.821 -5.726 1.00 0.00 O ATOM 340 CB VAL A 23 -7.042 -0.453 -6.613 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.299 -1.184 -5.496 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.067 -0.130 -7.748 1.00 0.00 C ATOM 0 H VAL A 23 -8.610 0.331 -8.389 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.737 -2.268 -7.536 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.465 0.473 -6.224 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.498 -0.550 -5.116 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.993 -1.416 -4.688 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.875 -2.109 -5.886 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.267 0.506 -7.370 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.642 -1.055 -8.137 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.597 0.390 -8.546 1.00 0.00 H new ATOM 352 N ILE A 24 -9.667 -0.673 -5.359 1.00 0.00 N ATOM 353 CA ILE A 24 -10.621 -0.940 -4.247 1.00 0.00 C ATOM 354 C ILE A 24 -11.719 -1.882 -4.745 1.00 0.00 C ATOM 355 O ILE A 24 -12.117 -2.801 -4.058 1.00 0.00 O ATOM 356 CB ILE A 24 -11.234 0.379 -3.767 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.100 1.359 -3.435 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.085 0.127 -2.515 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.660 2.597 -2.728 1.00 0.00 C ATOM 0 H ILE A 24 -9.483 0.312 -5.548 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.097 -1.407 -3.413 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.869 0.799 -4.547 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.362 0.870 -2.799 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.586 1.655 -4.350 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.520 1.067 -2.175 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -12.883 -0.577 -2.753 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.458 -0.288 -1.726 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.846 3.284 -2.498 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.380 3.093 -3.379 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.153 2.296 -1.804 1.00 0.00 H new ATOM 371 N TYR A 25 -12.204 -1.672 -5.937 1.00 0.00 N ATOM 372 CA TYR A 25 -13.265 -2.571 -6.469 1.00 0.00 C ATOM 373 C TYR A 25 -12.719 -3.997 -6.524 1.00 0.00 C ATOM 374 O TYR A 25 -13.390 -4.948 -6.174 1.00 0.00 O ATOM 375 CB TYR A 25 -13.665 -2.120 -7.876 1.00 0.00 C ATOM 376 CG TYR A 25 -14.789 -2.992 -8.381 1.00 0.00 C ATOM 377 CD1 TYR A 25 -14.498 -4.201 -9.044 1.00 0.00 C ATOM 378 CD2 TYR A 25 -16.127 -2.598 -8.189 1.00 0.00 C ATOM 379 CE1 TYR A 25 -15.547 -5.015 -9.515 1.00 0.00 C ATOM 380 CE2 TYR A 25 -17.175 -3.413 -8.659 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.885 -4.621 -9.321 1.00 0.00 C ATOM 382 OH TYR A 25 -17.912 -5.419 -9.782 1.00 0.00 O ATOM 0 H TYR A 25 -11.913 -0.921 -6.563 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.141 -2.533 -5.821 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -13.979 -1.076 -7.860 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.809 -2.185 -8.548 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -13.472 -4.503 -9.191 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -16.350 -1.671 -7.681 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -15.325 -5.941 -10.025 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -18.201 -3.111 -8.511 1.00 0.00 H new ATOM 0 HH TYR A 25 -18.772 -5.003 -9.566 1.00 0.00 H new ATOM 392 N VAL A 26 -11.497 -4.147 -6.954 1.00 0.00 N ATOM 393 CA VAL A 26 -10.886 -5.503 -7.028 1.00 0.00 C ATOM 394 C VAL A 26 -10.517 -5.963 -5.616 1.00 0.00 C ATOM 395 O VAL A 26 -10.423 -7.143 -5.343 1.00 0.00 O ATOM 396 CB VAL A 26 -9.631 -5.440 -7.909 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.815 -6.728 -7.760 1.00 0.00 C ATOM 398 CG2 VAL A 26 -10.049 -5.275 -9.373 1.00 0.00 C ATOM 0 H VAL A 26 -10.892 -3.384 -7.259 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.592 -6.211 -7.462 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.020 -4.593 -7.597 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.927 -6.671 -8.390 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.514 -6.850 -6.719 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.422 -7.581 -8.065 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.160 -5.230 -10.002 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.664 -6.123 -9.674 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.621 -4.354 -9.486 1.00 0.00 H new ATOM 408 N ALA A 27 -10.309 -5.042 -4.713 1.00 0.00 N ATOM 409 CA ALA A 27 -9.954 -5.441 -3.324 1.00 0.00 C ATOM 410 C ALA A 27 -11.042 -6.368 -2.789 1.00 0.00 C ATOM 411 O ALA A 27 -10.793 -7.230 -1.974 1.00 0.00 O ATOM 412 CB ALA A 27 -9.853 -4.198 -2.437 1.00 0.00 C ATOM 0 H ALA A 27 -10.369 -4.037 -4.877 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.993 -5.955 -3.320 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.593 -4.496 -1.421 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.083 -3.533 -2.829 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.811 -3.678 -2.429 1.00 0.00 H new ATOM 418 N LYS A 28 -12.248 -6.204 -3.256 1.00 0.00 N ATOM 419 CA LYS A 28 -13.349 -7.086 -2.785 1.00 0.00 C ATOM 420 C LYS A 28 -13.135 -8.478 -3.382 1.00 0.00 C ATOM 421 O LYS A 28 -13.417 -9.485 -2.763 1.00 0.00 O ATOM 422 CB LYS A 28 -14.704 -6.529 -3.250 1.00 0.00 C ATOM 423 CG LYS A 28 -14.857 -5.053 -2.826 1.00 0.00 C ATOM 424 CD LYS A 28 -15.351 -4.955 -1.364 1.00 0.00 C ATOM 425 CE LYS A 28 -16.887 -4.910 -1.320 1.00 0.00 C ATOM 426 NZ LYS A 28 -17.451 -5.803 -2.371 1.00 0.00 N ATOM 0 H LYS A 28 -12.518 -5.499 -3.942 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.348 -7.135 -1.696 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.785 -6.612 -4.334 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.513 -7.122 -2.823 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.901 -4.539 -2.928 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.562 -4.550 -3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.989 -5.810 -0.793 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.941 -4.061 -0.894 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -17.241 -5.222 -0.337 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -17.234 -3.888 -1.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -18.489 -5.794 -2.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -17.153 -5.467 -3.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -17.105 -6.773 -2.225 1.00 0.00 H new ATOM 440 N LYS A 29 -12.630 -8.535 -4.585 1.00 0.00 N ATOM 441 CA LYS A 29 -12.383 -9.852 -5.237 1.00 0.00 C ATOM 442 C LYS A 29 -11.292 -10.602 -4.467 1.00 0.00 C ATOM 443 O LYS A 29 -10.997 -11.746 -4.747 1.00 0.00 O ATOM 444 CB LYS A 29 -11.921 -9.628 -6.684 1.00 0.00 C ATOM 445 CG LYS A 29 -12.976 -8.818 -7.463 1.00 0.00 C ATOM 446 CD LYS A 29 -14.085 -9.738 -8.006 1.00 0.00 C ATOM 447 CE LYS A 29 -13.522 -10.740 -9.037 1.00 0.00 C ATOM 448 NZ LYS A 29 -12.281 -10.195 -9.658 1.00 0.00 N ATOM 0 H LYS A 29 -12.377 -7.722 -5.146 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.302 -10.438 -5.235 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.968 -9.099 -6.691 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.756 -10.588 -7.173 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.413 -8.061 -6.812 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.498 -8.291 -8.289 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.547 -10.281 -7.182 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.867 -9.136 -8.469 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.307 -11.691 -8.551 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.267 -10.937 -9.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.005 -10.792 -10.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.456 -9.225 -9.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.515 -10.188 -8.955 1.00 0.00 H new ATOM 462 N GLN A 30 -10.690 -9.961 -3.499 1.00 0.00 N ATOM 463 CA GLN A 30 -9.610 -10.622 -2.705 1.00 0.00 C ATOM 464 C GLN A 30 -9.679 -10.119 -1.260 1.00 0.00 C ATOM 465 O GLN A 30 -10.062 -10.840 -0.359 1.00 0.00 O ATOM 466 CB GLN A 30 -8.249 -10.264 -3.312 1.00 0.00 C ATOM 467 CG GLN A 30 -8.356 -10.273 -4.837 1.00 0.00 C ATOM 468 CD GLN A 30 -6.974 -10.052 -5.447 1.00 0.00 C ATOM 469 OE1 GLN A 30 -6.242 -9.179 -5.024 1.00 0.00 O ATOM 470 NE2 GLN A 30 -6.585 -10.810 -6.429 1.00 0.00 N ATOM 0 H GLN A 30 -10.901 -9.002 -3.222 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.740 -11.704 -2.722 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.930 -9.281 -2.964 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.493 -10.978 -2.985 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.768 -11.223 -5.177 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -9.040 -9.492 -5.169 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.201 -11.542 -6.783 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.664 -10.672 -6.846 1.00 0.00 H new ATOM 479 N GLY A 31 -9.324 -8.881 -1.036 1.00 0.00 N ATOM 480 CA GLY A 31 -9.379 -8.314 0.347 1.00 0.00 C ATOM 481 C GLY A 31 -7.993 -8.352 0.990 1.00 0.00 C ATOM 482 O GLY A 31 -7.815 -8.891 2.064 1.00 0.00 O ATOM 0 H GLY A 31 -8.997 -8.234 -1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.744 -7.287 0.312 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.084 -8.883 0.953 1.00 0.00 H new ATOM 486 N TRP A 32 -7.007 -7.778 0.353 1.00 0.00 N ATOM 487 CA TRP A 32 -5.646 -7.782 0.952 1.00 0.00 C ATOM 488 C TRP A 32 -5.731 -7.236 2.379 1.00 0.00 C ATOM 489 O TRP A 32 -6.479 -6.320 2.656 1.00 0.00 O ATOM 490 CB TRP A 32 -4.708 -6.897 0.127 1.00 0.00 C ATOM 491 CG TRP A 32 -4.836 -7.232 -1.324 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.629 -8.455 -1.863 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.155 -6.343 -2.432 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.823 -8.381 -3.232 1.00 0.00 N ATOM 495 CE2 TRP A 32 -5.144 -7.101 -3.635 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.457 -4.965 -2.512 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.423 -6.510 -4.876 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.737 -4.365 -3.758 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.719 -5.137 -4.938 1.00 0.00 C ATOM 0 H TRP A 32 -7.087 -7.310 -0.550 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.257 -8.800 0.962 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -4.949 -5.846 0.289 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.678 -7.041 0.453 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.357 -9.345 -1.315 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.739 -9.176 -3.865 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.474 -4.367 -1.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.411 -7.105 -5.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -5.966 -3.311 -3.808 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.933 -4.673 -5.890 1.00 0.00 H new ATOM 510 N GLN A 33 -4.974 -7.787 3.289 1.00 0.00 N ATOM 511 CA GLN A 33 -5.020 -7.293 4.696 1.00 0.00 C ATOM 512 C GLN A 33 -4.938 -5.764 4.704 1.00 0.00 C ATOM 513 O GLN A 33 -3.866 -5.193 4.691 1.00 0.00 O ATOM 514 CB GLN A 33 -3.841 -7.872 5.480 1.00 0.00 C ATOM 515 CG GLN A 33 -3.938 -7.437 6.944 1.00 0.00 C ATOM 516 CD GLN A 33 -2.844 -8.129 7.758 1.00 0.00 C ATOM 517 OE1 GLN A 33 -3.026 -8.411 8.926 1.00 0.00 O ATOM 518 NE2 GLN A 33 -1.707 -8.418 7.187 1.00 0.00 N ATOM 0 H GLN A 33 -4.326 -8.557 3.120 1.00 0.00 H new ATOM 0 HA GLN A 33 -5.954 -7.609 5.161 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.845 -8.960 5.412 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.900 -7.529 5.049 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.833 -6.355 7.020 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.919 -7.691 7.345 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.554 -8.181 6.207 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.971 -8.881 7.721 1.00 0.00 H new ATOM 527 N ASN A 34 -6.066 -5.097 4.719 1.00 0.00 N ATOM 528 CA ASN A 34 -6.066 -3.600 4.723 1.00 0.00 C ATOM 529 C ASN A 34 -6.312 -3.085 6.144 1.00 0.00 C ATOM 530 O ASN A 34 -7.324 -3.372 6.752 1.00 0.00 O ATOM 531 CB ASN A 34 -7.180 -3.088 3.802 1.00 0.00 C ATOM 532 CG ASN A 34 -8.456 -3.901 4.036 1.00 0.00 C ATOM 533 OD1 ASN A 34 -9.397 -3.806 3.274 1.00 0.00 O ATOM 534 ND2 ASN A 34 -8.528 -4.699 5.065 1.00 0.00 N ATOM 0 H ASN A 34 -6.991 -5.527 4.729 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.100 -3.241 4.369 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.369 -2.032 3.996 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.871 -3.170 2.760 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.375 -5.243 5.230 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -7.738 -4.779 5.705 1.00 0.00 H new ATOM 541 N ARG A 35 -5.397 -2.317 6.677 1.00 0.00 N ATOM 542 CA ARG A 35 -5.583 -1.773 8.056 1.00 0.00 C ATOM 543 C ARG A 35 -6.347 -0.450 7.975 1.00 0.00 C ATOM 544 O ARG A 35 -5.967 0.453 7.257 1.00 0.00 O ATOM 545 CB ARG A 35 -4.214 -1.539 8.703 1.00 0.00 C ATOM 546 CG ARG A 35 -4.398 -0.946 10.112 1.00 0.00 C ATOM 547 CD ARG A 35 -3.038 -0.851 10.844 1.00 0.00 C ATOM 548 NE ARG A 35 -3.178 -1.353 12.251 1.00 0.00 N ATOM 549 CZ ARG A 35 -4.168 -0.968 13.016 1.00 0.00 C ATOM 550 NH1 ARG A 35 -5.005 -0.055 12.608 1.00 0.00 N ATOM 551 NH2 ARG A 35 -4.299 -1.481 14.209 1.00 0.00 N ATOM 0 H ARG A 35 -4.529 -2.043 6.217 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.148 -2.484 8.659 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.664 -2.478 8.763 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.622 -0.862 8.088 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.848 0.044 10.040 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.084 -1.567 10.687 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.288 -1.437 10.313 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.690 0.182 10.850 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.488 -2.008 12.619 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.891 0.366 11.686 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.773 0.239 13.211 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.632 -2.178 14.541 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.068 -1.185 14.810 1.00 0.00 H new ATOM 723 N GLU A 47 -6.012 1.137 4.099 1.00 0.00 N ATOM 724 CA GLU A 47 -4.592 0.952 3.683 1.00 0.00 C ATOM 725 C GLU A 47 -4.428 -0.455 3.101 1.00 0.00 C ATOM 726 O GLU A 47 -5.342 -1.254 3.135 1.00 0.00 O ATOM 727 CB GLU A 47 -3.685 1.107 4.913 1.00 0.00 C ATOM 728 CG GLU A 47 -3.471 2.593 5.213 1.00 0.00 C ATOM 729 CD GLU A 47 -2.505 3.187 4.186 1.00 0.00 C ATOM 730 OE1 GLU A 47 -1.560 2.506 3.827 1.00 0.00 O ATOM 731 OE2 GLU A 47 -2.729 4.315 3.774 1.00 0.00 O ATOM 0 HA GLU A 47 -4.319 1.695 2.934 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.136 0.614 5.774 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.726 0.621 4.733 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.423 3.122 5.181 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.071 2.718 6.219 1.00 0.00 H new ATOM 738 N TYR A 48 -3.273 -0.763 2.564 1.00 0.00 N ATOM 739 CA TYR A 48 -3.043 -2.123 1.976 1.00 0.00 C ATOM 740 C TYR A 48 -1.677 -2.652 2.423 1.00 0.00 C ATOM 741 O TYR A 48 -0.671 -1.986 2.294 1.00 0.00 O ATOM 742 CB TYR A 48 -3.078 -2.028 0.450 1.00 0.00 C ATOM 743 CG TYR A 48 -4.468 -1.636 0.004 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.548 -2.515 0.216 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.687 -0.393 -0.622 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.844 -2.151 -0.198 1.00 0.00 C ATOM 747 CE2 TYR A 48 -5.981 -0.030 -1.035 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.061 -0.909 -0.824 1.00 0.00 C ATOM 749 OH TYR A 48 -8.331 -0.553 -1.230 1.00 0.00 O ATOM 0 H TYR A 48 -2.476 -0.130 2.507 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.823 -2.803 2.318 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.352 -1.293 0.104 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.798 -2.985 0.008 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.382 -3.468 0.696 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.860 0.282 -0.785 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.672 -2.825 -0.035 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.147 0.923 -1.514 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.603 0.269 -0.771 1.00 0.00 H new ATOM 759 N ASN A 49 -1.631 -3.848 2.946 1.00 0.00 N ATOM 760 CA ASN A 49 -0.325 -4.412 3.396 1.00 0.00 C ATOM 761 C ASN A 49 0.486 -4.854 2.175 1.00 0.00 C ATOM 762 O ASN A 49 0.086 -5.731 1.435 1.00 0.00 O ATOM 763 CB ASN A 49 -0.577 -5.616 4.306 1.00 0.00 C ATOM 764 CG ASN A 49 0.760 -6.208 4.755 1.00 0.00 C ATOM 765 OD1 ASN A 49 0.800 -7.263 5.355 1.00 0.00 O ATOM 766 ND2 ASN A 49 1.866 -5.566 4.489 1.00 0.00 N ATOM 0 H ASN A 49 -2.438 -4.457 3.081 1.00 0.00 H new ATOM 0 HA ASN A 49 0.231 -3.652 3.945 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.162 -5.312 5.174 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.160 -6.369 3.776 1.00 0.00 H new ATOM 0 HD21 ASN A 49 2.763 -5.951 4.785 1.00 0.00 H new ATOM 0 HD22 ASN A 49 1.833 -4.680 3.985 1.00 0.00 H new ATOM 773 N ALA A 50 1.620 -4.247 1.958 1.00 0.00 N ATOM 774 CA ALA A 50 2.459 -4.622 0.784 1.00 0.00 C ATOM 775 C ALA A 50 2.747 -6.125 0.803 1.00 0.00 C ATOM 776 O ALA A 50 2.909 -6.746 -0.228 1.00 0.00 O ATOM 777 CB ALA A 50 3.781 -3.856 0.840 1.00 0.00 C ATOM 0 H ALA A 50 2.003 -3.506 2.544 1.00 0.00 H new ATOM 0 HA ALA A 50 1.923 -4.371 -0.131 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.396 -4.129 -0.018 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.582 -2.785 0.818 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.309 -4.108 1.760 1.00 0.00 H new ATOM 783 N ASN A 51 2.820 -6.712 1.965 1.00 0.00 N ATOM 784 CA ASN A 51 3.106 -8.172 2.041 1.00 0.00 C ATOM 785 C ASN A 51 1.896 -8.958 1.530 1.00 0.00 C ATOM 786 O ASN A 51 2.003 -10.110 1.162 1.00 0.00 O ATOM 787 CB ASN A 51 3.390 -8.560 3.493 1.00 0.00 C ATOM 788 CG ASN A 51 4.569 -7.740 4.019 1.00 0.00 C ATOM 789 OD1 ASN A 51 4.390 -6.651 4.524 1.00 0.00 O ATOM 790 ND2 ASN A 51 5.779 -8.222 3.923 1.00 0.00 N ATOM 0 H ASN A 51 2.694 -6.245 2.863 1.00 0.00 H new ATOM 0 HA ASN A 51 3.975 -8.404 1.425 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.507 -8.383 4.107 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.616 -9.624 3.559 1.00 0.00 H new ATOM 0 HD21 ASN A 51 6.572 -7.683 4.272 1.00 0.00 H new ATOM 0 HD22 ASN A 51 5.931 -9.137 3.499 1.00 0.00 H new ATOM 797 N SER A 52 0.745 -8.343 1.507 1.00 0.00 N ATOM 798 CA SER A 52 -0.477 -9.051 1.023 1.00 0.00 C ATOM 799 C SER A 52 -0.632 -8.846 -0.488 1.00 0.00 C ATOM 800 O SER A 52 -1.299 -9.608 -1.160 1.00 0.00 O ATOM 801 CB SER A 52 -1.701 -8.493 1.745 1.00 0.00 C ATOM 802 OG SER A 52 -1.622 -8.823 3.125 1.00 0.00 O ATOM 0 H SER A 52 0.597 -7.378 1.803 1.00 0.00 H new ATOM 0 HA SER A 52 -0.385 -10.117 1.230 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.750 -7.411 1.620 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.612 -8.905 1.312 1.00 0.00 H new ATOM 0 HG SER A 52 -2.469 -9.223 3.415 1.00 0.00 H new ATOM 808 N LEU A 53 -0.021 -7.825 -1.031 1.00 0.00 N ATOM 809 CA LEU A 53 -0.140 -7.584 -2.500 1.00 0.00 C ATOM 810 C LEU A 53 0.590 -8.715 -3.253 1.00 0.00 C ATOM 811 O LEU A 53 1.572 -9.228 -2.753 1.00 0.00 O ATOM 812 CB LEU A 53 0.516 -6.241 -2.847 1.00 0.00 C ATOM 813 CG LEU A 53 -0.156 -5.102 -2.067 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.534 -3.780 -2.416 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.648 -5.015 -2.435 1.00 0.00 C ATOM 0 H LEU A 53 0.552 -7.151 -0.524 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.191 -7.563 -2.789 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.579 -6.276 -2.609 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.435 -6.055 -3.918 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.067 -5.297 -0.998 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.062 -2.967 -1.865 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.588 -3.837 -2.145 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.444 -3.594 -3.486 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.114 -4.204 -1.876 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.749 -4.824 -3.503 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.139 -5.956 -2.187 1.00 0.00 H new ATOM 827 N PRO A 54 0.119 -9.081 -4.436 1.00 0.00 N ATOM 828 CA PRO A 54 0.777 -10.148 -5.216 1.00 0.00 C ATOM 829 C PRO A 54 2.252 -9.791 -5.443 1.00 0.00 C ATOM 830 O PRO A 54 2.788 -8.894 -4.822 1.00 0.00 O ATOM 831 CB PRO A 54 -0.003 -10.208 -6.554 1.00 0.00 C ATOM 832 CG PRO A 54 -1.111 -9.117 -6.496 1.00 0.00 C ATOM 833 CD PRO A 54 -1.071 -8.487 -5.086 1.00 0.00 C ATOM 0 HA PRO A 54 0.764 -11.112 -4.708 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.666 -10.031 -7.396 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.443 -11.195 -6.698 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.942 -8.358 -7.260 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.090 -9.554 -6.693 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.990 -7.401 -5.141 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.980 -8.711 -4.527 1.00 0.00 H new ATOM 841 N VAL A 55 2.908 -10.488 -6.330 1.00 0.00 N ATOM 842 CA VAL A 55 4.345 -10.196 -6.605 1.00 0.00 C ATOM 843 C VAL A 55 4.449 -9.128 -7.695 1.00 0.00 C ATOM 844 O VAL A 55 5.341 -8.305 -7.689 1.00 0.00 O ATOM 845 CB VAL A 55 5.033 -11.470 -7.091 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.534 -11.215 -7.241 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.805 -12.593 -6.076 1.00 0.00 C ATOM 0 H VAL A 55 2.510 -11.250 -6.879 1.00 0.00 H new ATOM 0 HA VAL A 55 4.824 -9.839 -5.693 1.00 0.00 H new ATOM 0 HB VAL A 55 4.616 -11.762 -8.055 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.025 -12.124 -7.588 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.697 -10.416 -7.965 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.951 -10.922 -6.278 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.296 -13.502 -6.423 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.221 -12.302 -5.111 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.736 -12.776 -5.970 1.00 0.00 H new ATOM 857 N GLU A 56 3.543 -9.140 -8.633 1.00 0.00 N ATOM 858 CA GLU A 56 3.590 -8.130 -9.726 1.00 0.00 C ATOM 859 C GLU A 56 3.515 -6.729 -9.123 1.00 0.00 C ATOM 860 O GLU A 56 4.183 -5.816 -9.564 1.00 0.00 O ATOM 861 CB GLU A 56 2.403 -8.335 -10.674 1.00 0.00 C ATOM 862 CG GLU A 56 2.359 -9.793 -11.155 1.00 0.00 C ATOM 863 CD GLU A 56 1.690 -10.672 -10.094 1.00 0.00 C ATOM 864 OE1 GLU A 56 0.499 -10.512 -9.884 1.00 0.00 O ATOM 865 OE2 GLU A 56 2.382 -11.490 -9.509 1.00 0.00 O ATOM 0 H GLU A 56 2.772 -9.806 -8.690 1.00 0.00 H new ATOM 0 HA GLU A 56 4.521 -8.245 -10.282 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.473 -8.084 -10.165 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.490 -7.664 -11.529 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.809 -9.859 -12.094 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.370 -10.151 -11.352 1.00 0.00 H new ATOM 872 N ALA A 57 2.703 -6.551 -8.118 1.00 0.00 N ATOM 873 CA ALA A 57 2.584 -5.206 -7.488 1.00 0.00 C ATOM 874 C ALA A 57 3.722 -5.004 -6.487 1.00 0.00 C ATOM 875 O ALA A 57 4.291 -3.937 -6.392 1.00 0.00 O ATOM 876 CB ALA A 57 1.242 -5.099 -6.764 1.00 0.00 C ATOM 0 H ALA A 57 2.117 -7.278 -7.706 1.00 0.00 H new ATOM 0 HA ALA A 57 2.643 -4.439 -8.260 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.155 -4.115 -6.303 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.431 -5.238 -7.479 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.182 -5.867 -5.993 1.00 0.00 H new ATOM 882 N LYS A 58 4.060 -6.018 -5.737 1.00 0.00 N ATOM 883 CA LYS A 58 5.162 -5.872 -4.745 1.00 0.00 C ATOM 884 C LYS A 58 6.442 -5.441 -5.463 1.00 0.00 C ATOM 885 O LYS A 58 7.207 -4.638 -4.964 1.00 0.00 O ATOM 886 CB LYS A 58 5.398 -7.206 -4.035 1.00 0.00 C ATOM 887 CG LYS A 58 6.307 -6.980 -2.824 1.00 0.00 C ATOM 888 CD LYS A 58 6.619 -8.321 -2.152 1.00 0.00 C ATOM 889 CE LYS A 58 5.330 -8.953 -1.609 1.00 0.00 C ATOM 890 NZ LYS A 58 5.669 -9.889 -0.499 1.00 0.00 N ATOM 0 H LYS A 58 3.622 -6.938 -5.769 1.00 0.00 H new ATOM 0 HA LYS A 58 4.886 -5.117 -4.009 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.448 -7.635 -3.716 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.856 -7.920 -4.720 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.232 -6.496 -3.137 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.822 -6.311 -2.113 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.089 -8.995 -2.868 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.330 -8.172 -1.340 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.653 -8.177 -1.251 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.810 -9.487 -2.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.797 -10.319 -0.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.299 -10.636 -0.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.147 -9.366 0.262 1.00 0.00 H new ATOM 904 N ALA A 59 6.683 -5.966 -6.633 1.00 0.00 N ATOM 905 CA ALA A 59 7.913 -5.585 -7.382 1.00 0.00 C ATOM 906 C ALA A 59 7.796 -4.134 -7.851 1.00 0.00 C ATOM 907 O ALA A 59 8.627 -3.303 -7.544 1.00 0.00 O ATOM 908 CB ALA A 59 8.075 -6.501 -8.596 1.00 0.00 C ATOM 0 H ALA A 59 6.081 -6.642 -7.102 1.00 0.00 H new ATOM 0 HA ALA A 59 8.781 -5.688 -6.731 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.975 -6.223 -9.144 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.159 -7.535 -8.263 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.207 -6.399 -9.247 1.00 0.00 H new ATOM 914 N ALA A 60 6.768 -3.824 -8.593 1.00 0.00 N ATOM 915 CA ALA A 60 6.598 -2.428 -9.082 1.00 0.00 C ATOM 916 C ALA A 60 6.342 -1.498 -7.893 1.00 0.00 C ATOM 917 O ALA A 60 6.523 -0.301 -7.980 1.00 0.00 O ATOM 918 CB ALA A 60 5.409 -2.367 -10.044 1.00 0.00 C ATOM 0 H ALA A 60 6.039 -4.477 -8.881 1.00 0.00 H new ATOM 0 HA ALA A 60 7.503 -2.112 -9.601 1.00 0.00 H new ATOM 0 HB1 ALA A 60 5.283 -1.345 -10.403 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.591 -3.029 -10.890 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.504 -2.683 -9.525 1.00 0.00 H new ATOM 924 N LEU A 61 5.927 -2.039 -6.781 1.00 0.00 N ATOM 925 CA LEU A 61 5.668 -1.186 -5.587 1.00 0.00 C ATOM 926 C LEU A 61 6.982 -0.544 -5.136 1.00 0.00 C ATOM 927 O LEU A 61 7.228 0.622 -5.369 1.00 0.00 O ATOM 928 CB LEU A 61 5.090 -2.054 -4.458 1.00 0.00 C ATOM 929 CG LEU A 61 5.101 -1.288 -3.128 1.00 0.00 C ATOM 930 CD1 LEU A 61 4.451 0.088 -3.313 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.317 -2.088 -2.086 1.00 0.00 C ATOM 0 H LEU A 61 5.756 -3.036 -6.647 1.00 0.00 H new ATOM 0 HA LEU A 61 4.952 -0.403 -5.836 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.070 -2.350 -4.705 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.673 -2.970 -4.361 1.00 0.00 H new ATOM 0 HG LEU A 61 6.130 -1.152 -2.794 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.462 0.626 -2.365 1.00 0.00 H new ATOM 0 HD12 LEU A 61 5.007 0.656 -4.059 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.421 -0.038 -3.646 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.320 -1.551 -1.137 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.290 -2.219 -2.426 1.00 0.00 H new ATOM 0 HD23 LEU A 61 4.782 -3.064 -1.951 1.00 0.00 H new