USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 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 17 HIS : no HE2:sc= -4.08 K(o=-6.9,f=-13!) USER MOD Set 1.2: A 31 ASN : amide:sc= -2.86 K(o=-6.9,f=-9.4!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.981 X(o=-0.98,f=-0.78) USER MOD Single : A 4 LYS NZ :NH3+ -173:sc= 0.332 (180deg=0.0332) USER MOD Single : A 7 LYS NZ :NH3+ 169:sc= -1.17 (180deg=-1.49!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -4.86 X(o=-4.9,f=-4.6!) USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= -0.0146 (180deg=-0.166) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.19 X(o=-0.19,f=-0.047) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.0216 K(o=-0.022,f=-1.3!) USER MOD Single : A 37 LYS NZ :NH3+ 141:sc= -0.538 (180deg=-1.79!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.917 -15.687 -14.378 1.00 0.00 N ATOM 2 CA GLY A 1 6.865 -16.723 -14.589 1.00 0.00 C ATOM 3 C GLY A 1 5.463 -16.151 -14.536 1.00 0.00 C ATOM 4 O GLY A 1 4.665 -16.360 -15.446 1.00 0.00 O ATOM 0 H1 GLY A 1 8.856 -16.131 -14.424 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.841 -14.960 -15.118 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.788 -15.246 -13.445 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.021 -17.202 -15.555 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.966 -17.498 -13.829 1.00 0.00 H new ATOM 10 N ASP A 2 5.163 -15.419 -13.467 1.00 0.00 N ATOM 11 CA ASP A 2 3.849 -14.813 -13.296 1.00 0.00 C ATOM 12 C ASP A 2 3.973 -13.367 -12.832 1.00 0.00 C ATOM 13 O ASP A 2 5.011 -12.959 -12.302 1.00 0.00 O ATOM 14 CB ASP A 2 3.020 -15.612 -12.290 1.00 0.00 C ATOM 15 CG ASP A 2 1.606 -15.083 -12.155 1.00 0.00 C ATOM 16 OD1 ASP A 2 1.409 -14.096 -11.413 1.00 0.00 O ATOM 17 OD2 ASP A 2 0.695 -15.653 -12.790 1.00 0.00 O ATOM 0 H ASP A 2 5.815 -15.232 -12.705 1.00 0.00 H new ATOM 0 HA ASP A 2 3.345 -14.825 -14.262 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.986 -16.656 -12.600 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.510 -15.584 -11.317 1.00 0.00 H new ATOM 22 N ASN A 3 2.917 -12.590 -13.036 1.00 0.00 N ATOM 23 CA ASN A 3 2.906 -11.186 -12.640 1.00 0.00 C ATOM 24 C ASN A 3 1.481 -10.644 -12.593 1.00 0.00 C ATOM 25 O ASN A 3 0.944 -10.183 -13.599 1.00 0.00 O ATOM 26 CB ASN A 3 3.750 -10.358 -13.609 1.00 0.00 C ATOM 27 CG ASN A 3 5.063 -9.911 -12.994 1.00 0.00 C ATOM 28 OD1 ASN A 3 5.561 -10.520 -12.050 1.00 0.00 O ATOM 29 ND2 ASN A 3 5.630 -8.837 -13.532 1.00 0.00 N ATOM 0 H ASN A 3 2.053 -12.909 -13.475 1.00 0.00 H new ATOM 0 HA ASN A 3 3.334 -11.111 -11.640 1.00 0.00 H new ATOM 0 HB2 ASN A 3 3.953 -10.946 -14.504 1.00 0.00 H new ATOM 0 HB3 ASN A 3 3.183 -9.482 -13.924 1.00 0.00 H new ATOM 0 HD21 ASN A 3 6.514 -8.487 -13.162 1.00 0.00 H new ATOM 0 HD22 ASN A 3 5.182 -8.362 -14.315 1.00 0.00 H new ATOM 36 N LYS A 4 0.870 -10.702 -11.412 1.00 0.00 N ATOM 37 CA LYS A 4 -0.491 -10.218 -11.231 1.00 0.00 C ATOM 38 C LYS A 4 -0.586 -8.739 -11.594 1.00 0.00 C ATOM 39 O LYS A 4 -0.074 -7.878 -10.882 1.00 0.00 O ATOM 40 CB LYS A 4 -0.910 -10.432 -9.783 1.00 0.00 C ATOM 41 CG LYS A 4 -2.334 -9.985 -9.513 1.00 0.00 C ATOM 42 CD LYS A 4 -2.374 -8.595 -8.900 1.00 0.00 C ATOM 43 CE LYS A 4 -1.740 -8.578 -7.517 1.00 0.00 C ATOM 44 NZ LYS A 4 -2.200 -9.725 -6.679 1.00 0.00 N ATOM 0 H LYS A 4 1.299 -11.080 -10.567 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.159 -10.773 -11.890 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.812 -11.488 -9.533 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.232 -9.885 -9.128 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.901 -9.990 -10.444 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.818 -10.694 -8.842 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.850 -7.894 -9.550 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.408 -8.256 -8.832 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.655 -8.612 -7.615 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.986 -7.641 -7.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.840 -9.613 -5.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.240 -9.748 -6.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.841 -10.615 -7.081 1.00 0.00 H new ATOM 58 N PRO A 5 -1.243 -8.417 -12.711 1.00 0.00 N ATOM 59 CA PRO A 5 -1.408 -7.031 -13.158 1.00 0.00 C ATOM 60 C PRO A 5 -2.377 -6.247 -12.275 1.00 0.00 C ATOM 61 O PRO A 5 -3.580 -6.501 -12.286 1.00 0.00 O ATOM 62 CB PRO A 5 -1.981 -7.180 -14.570 1.00 0.00 C ATOM 63 CG PRO A 5 -2.686 -8.491 -14.553 1.00 0.00 C ATOM 64 CD PRO A 5 -1.899 -9.374 -13.626 1.00 0.00 C ATOM 0 HA PRO A 5 -0.470 -6.477 -13.117 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.665 -6.365 -14.808 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.192 -7.164 -15.322 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.713 -8.377 -14.205 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.734 -8.921 -15.554 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.545 -10.066 -13.086 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.169 -9.976 -14.168 1.00 0.00 H new ATOM 72 N PRO A 6 -1.864 -5.278 -11.491 1.00 0.00 N ATOM 73 CA PRO A 6 -2.699 -4.462 -10.601 1.00 0.00 C ATOM 74 C PRO A 6 -3.594 -3.496 -11.375 1.00 0.00 C ATOM 75 O PRO A 6 -3.308 -3.146 -12.519 1.00 0.00 O ATOM 76 CB PRO A 6 -1.678 -3.691 -9.766 1.00 0.00 C ATOM 77 CG PRO A 6 -0.466 -3.621 -10.624 1.00 0.00 C ATOM 78 CD PRO A 6 -0.443 -4.902 -11.411 1.00 0.00 C ATOM 0 HA PRO A 6 -3.381 -5.071 -10.008 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.043 -2.695 -9.514 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.469 -4.201 -8.826 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.506 -2.756 -11.286 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.435 -3.518 -10.019 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.009 -4.758 -12.400 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.148 -5.670 -10.912 1.00 0.00 H new ATOM 86 N LYS A 7 -4.680 -3.069 -10.742 1.00 0.00 N ATOM 87 CA LYS A 7 -5.618 -2.144 -11.368 1.00 0.00 C ATOM 88 C LYS A 7 -4.924 -0.841 -11.744 1.00 0.00 C ATOM 89 O LYS A 7 -3.823 -0.568 -11.272 1.00 0.00 O ATOM 90 CB LYS A 7 -6.793 -1.858 -10.430 1.00 0.00 C ATOM 91 CG LYS A 7 -6.369 -1.585 -8.994 1.00 0.00 C ATOM 92 CD LYS A 7 -6.596 -2.799 -8.102 1.00 0.00 C ATOM 93 CE LYS A 7 -7.193 -2.400 -6.762 1.00 0.00 C ATOM 94 NZ LYS A 7 -6.756 -3.309 -5.668 1.00 0.00 N ATOM 0 H LYS A 7 -4.933 -3.349 -9.794 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.996 -2.611 -12.277 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.348 -0.999 -10.807 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.475 -2.708 -10.444 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.315 -1.308 -8.972 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.930 -0.736 -8.604 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.262 -3.501 -8.604 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.650 -3.316 -7.941 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.900 -1.378 -6.524 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.281 -2.412 -6.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.027 -2.903 -4.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.212 -4.236 -5.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.723 -3.424 -5.704 1.00 0.00 H new ATOM 108 N LYS A 8 -5.581 -0.083 -12.590 1.00 0.00 N ATOM 109 CA LYS A 8 -5.028 1.191 -13.032 1.00 0.00 C ATOM 110 C LYS A 8 -5.786 2.356 -12.411 1.00 0.00 C ATOM 111 O LYS A 8 -6.788 2.166 -11.724 1.00 0.00 O ATOM 112 CB LYS A 8 -5.058 1.305 -14.562 1.00 0.00 C ATOM 113 CG LYS A 8 -6.053 0.372 -15.236 1.00 0.00 C ATOM 114 CD LYS A 8 -5.534 -1.023 -15.269 1.00 0.00 C ATOM 115 CE LYS A 8 -5.892 -1.716 -16.576 1.00 0.00 C ATOM 116 NZ LYS A 8 -4.985 -1.314 -17.684 1.00 0.00 N ATOM 0 H LYS A 8 -6.491 -0.316 -12.987 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.990 1.231 -12.701 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.298 2.333 -14.834 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.061 1.097 -14.951 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.002 0.399 -14.701 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.249 0.715 -16.252 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.451 -1.013 -15.145 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.946 -1.586 -14.432 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.842 -2.796 -16.440 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.921 -1.476 -16.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.262 -1.808 -18.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.052 -0.287 -17.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.006 -1.566 -17.440 1.00 0.00 H new ATOM 130 N GLY A 9 -5.294 3.564 -12.657 1.00 0.00 N ATOM 131 CA GLY A 9 -5.931 4.752 -12.119 1.00 0.00 C ATOM 132 C GLY A 9 -4.931 5.751 -11.573 1.00 0.00 C ATOM 133 O GLY A 9 -4.857 6.881 -12.053 1.00 0.00 O ATOM 0 H GLY A 9 -4.463 3.743 -13.221 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.525 5.227 -12.900 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.621 4.463 -11.326 1.00 0.00 H new ATOM 137 N PRO A 10 -4.134 5.361 -10.558 1.00 0.00 N ATOM 138 CA PRO A 10 -3.132 6.244 -9.958 1.00 0.00 C ATOM 139 C PRO A 10 -1.980 6.546 -10.909 1.00 0.00 C ATOM 140 O PRO A 10 -1.756 5.818 -11.878 1.00 0.00 O ATOM 141 CB PRO A 10 -2.634 5.447 -8.749 1.00 0.00 C ATOM 142 CG PRO A 10 -2.901 4.025 -9.093 1.00 0.00 C ATOM 143 CD PRO A 10 -4.153 4.029 -9.925 1.00 0.00 C ATOM 0 HA PRO A 10 -3.549 7.218 -9.701 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -1.572 5.618 -8.573 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -3.159 5.739 -7.840 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.066 3.594 -9.646 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -3.032 3.424 -8.193 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -4.146 3.231 -10.667 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.044 3.887 -9.313 1.00 0.00 H new ATOM 151 N PRO A 11 -1.229 7.631 -10.648 1.00 0.00 N ATOM 152 CA PRO A 11 -0.098 8.031 -11.491 1.00 0.00 C ATOM 153 C PRO A 11 1.051 7.076 -11.360 1.00 0.00 C ATOM 154 O PRO A 11 1.570 6.863 -10.266 1.00 0.00 O ATOM 155 CB PRO A 11 0.271 9.415 -10.952 1.00 0.00 C ATOM 156 CG PRO A 11 -0.194 9.408 -9.537 1.00 0.00 C ATOM 157 CD PRO A 11 -1.431 8.557 -9.516 1.00 0.00 C ATOM 0 HA PRO A 11 -0.345 8.036 -12.553 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.345 9.591 -11.015 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.215 10.205 -11.524 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.571 9.001 -8.876 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.409 10.419 -9.191 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.534 8.021 -8.572 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.333 9.156 -9.643 1.00 0.00 H new ATOM 165 N ASN A 12 1.463 6.502 -12.491 1.00 0.00 N ATOM 166 CA ASN A 12 2.583 5.566 -12.520 1.00 0.00 C ATOM 167 C ASN A 12 2.518 4.574 -11.361 1.00 0.00 C ATOM 168 O ASN A 12 3.030 4.843 -10.272 1.00 0.00 O ATOM 169 CB ASN A 12 3.915 6.320 -12.489 1.00 0.00 C ATOM 170 CG ASN A 12 4.070 7.180 -11.251 1.00 0.00 C ATOM 171 OD1 ASN A 12 4.632 6.746 -10.247 1.00 0.00 O ATOM 172 ND2 ASN A 12 3.566 8.407 -11.318 1.00 0.00 N ATOM 0 H ASN A 12 1.035 6.671 -13.401 1.00 0.00 H new ATOM 0 HA ASN A 12 2.513 5.003 -13.450 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.735 5.603 -12.534 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.993 6.949 -13.376 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.637 9.032 -10.515 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.108 8.724 -12.172 1.00 0.00 H new ATOM 179 N GLY A 13 1.887 3.428 -11.601 1.00 0.00 N ATOM 180 CA GLY A 13 1.765 2.419 -10.570 1.00 0.00 C ATOM 181 C GLY A 13 1.056 2.933 -9.330 1.00 0.00 C ATOM 182 O GLY A 13 0.149 3.725 -9.426 1.00 0.00 O ATOM 0 H GLY A 13 1.458 3.182 -12.493 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.219 1.563 -10.967 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.758 2.064 -10.295 1.00 0.00 H new ATOM 186 N CYS A 14 1.501 2.480 -8.165 1.00 0.00 N ATOM 187 CA CYS A 14 0.905 2.898 -6.902 1.00 0.00 C ATOM 188 C CYS A 14 1.786 2.498 -5.724 1.00 0.00 C ATOM 189 O CYS A 14 2.810 1.839 -5.895 1.00 0.00 O ATOM 190 CB CYS A 14 -0.453 2.280 -6.744 1.00 0.00 C ATOM 191 SG CYS A 14 -1.655 3.359 -5.906 1.00 0.00 S ATOM 0 H CYS A 14 2.274 1.822 -8.068 1.00 0.00 H new ATOM 0 HA CYS A 14 0.813 3.984 -6.915 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.839 2.017 -7.729 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.357 1.352 -6.181 1.00 0.00 H new ATOM 196 N PHE A 15 1.374 2.900 -4.525 1.00 0.00 N ATOM 197 CA PHE A 15 2.125 2.581 -3.314 1.00 0.00 C ATOM 198 C PHE A 15 2.247 1.071 -3.131 1.00 0.00 C ATOM 199 O PHE A 15 1.626 0.296 -3.860 1.00 0.00 O ATOM 200 CB PHE A 15 1.464 3.208 -2.078 1.00 0.00 C ATOM 201 CG PHE A 15 0.008 3.372 -2.185 1.00 0.00 C ATOM 202 CD1 PHE A 15 -0.799 2.310 -2.550 1.00 0.00 C ATOM 203 CD2 PHE A 15 -0.581 4.600 -1.929 1.00 0.00 C ATOM 204 CE1 PHE A 15 -2.168 2.463 -2.653 1.00 0.00 C ATOM 205 CE2 PHE A 15 -1.951 4.760 -2.031 1.00 0.00 C ATOM 206 CZ PHE A 15 -2.745 3.689 -2.393 1.00 0.00 C ATOM 0 H PHE A 15 0.527 3.446 -4.366 1.00 0.00 H new ATOM 0 HA PHE A 15 3.125 3.000 -3.424 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.684 2.588 -1.209 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.915 4.184 -1.896 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.353 1.348 -2.757 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.036 5.440 -1.647 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.786 1.624 -2.937 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.400 5.721 -1.828 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.815 3.811 -2.472 1.00 0.00 H new ATOM 216 N GLY A 16 3.050 0.663 -2.154 1.00 0.00 N ATOM 217 CA GLY A 16 3.246 -0.735 -1.895 1.00 0.00 C ATOM 218 C GLY A 16 1.946 -1.442 -1.603 1.00 0.00 C ATOM 219 O GLY A 16 0.891 -0.817 -1.488 1.00 0.00 O ATOM 0 H GLY A 16 3.569 1.288 -1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.726 -1.200 -2.756 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.923 -0.856 -1.049 1.00 0.00 H new ATOM 223 N HIS A 17 2.022 -2.766 -1.479 1.00 0.00 N ATOM 224 CA HIS A 17 0.848 -3.576 -1.197 1.00 0.00 C ATOM 225 C HIS A 17 0.228 -3.192 0.137 1.00 0.00 C ATOM 226 O HIS A 17 0.766 -2.362 0.838 1.00 0.00 O ATOM 227 CB HIS A 17 1.230 -5.057 -1.189 1.00 0.00 C ATOM 228 CG HIS A 17 1.495 -5.615 -2.550 1.00 0.00 C ATOM 229 ND1 HIS A 17 0.993 -5.057 -3.706 1.00 0.00 N ATOM 230 CD2 HIS A 17 2.219 -6.692 -2.945 1.00 0.00 C ATOM 231 CE1 HIS A 17 1.394 -5.761 -4.747 1.00 0.00 C ATOM 232 NE2 HIS A 17 2.139 -6.761 -4.313 1.00 0.00 N ATOM 0 H HIS A 17 2.888 -3.297 -1.570 1.00 0.00 H new ATOM 0 HA HIS A 17 0.110 -3.396 -1.979 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.118 -5.191 -0.572 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.428 -5.628 -0.722 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.402 -4.227 -3.750 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.759 -7.370 -2.301 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.154 -5.554 -5.779 1.00 0.00 H new ATOM 241 N LYS A 18 -0.873 -3.805 0.436 1.00 0.00 N ATOM 242 CA LYS A 18 -1.574 -3.530 1.668 1.00 0.00 C ATOM 243 C LYS A 18 -1.099 -4.466 2.779 1.00 0.00 C ATOM 244 O LYS A 18 -1.909 -5.071 3.484 1.00 0.00 O ATOM 245 CB LYS A 18 -3.084 -3.678 1.470 1.00 0.00 C ATOM 246 CG LYS A 18 -3.488 -4.970 0.781 1.00 0.00 C ATOM 247 CD LYS A 18 -4.828 -5.478 1.284 1.00 0.00 C ATOM 248 CE LYS A 18 -4.655 -6.475 2.419 1.00 0.00 C ATOM 249 NZ LYS A 18 -4.125 -7.781 1.932 1.00 0.00 N ATOM 0 H LYS A 18 -1.316 -4.507 -0.157 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.356 -2.503 1.960 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.575 -3.626 2.442 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.449 -2.835 0.883 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.541 -4.807 -0.296 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.724 -5.728 0.952 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.432 -4.637 1.625 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.371 -5.949 0.464 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.976 -6.062 3.165 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.613 -6.633 2.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.273 -8.509 2.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.624 -8.056 1.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.108 -7.691 1.734 1.00 0.00 H new ATOM 263 N ILE A 19 0.181 -4.576 2.931 1.00 0.00 N ATOM 264 CA ILE A 19 0.761 -5.432 3.958 1.00 0.00 C ATOM 265 C ILE A 19 0.925 -4.678 5.273 1.00 0.00 C ATOM 266 O ILE A 19 0.578 -5.183 6.338 1.00 0.00 O ATOM 267 CB ILE A 19 2.132 -5.989 3.525 1.00 0.00 C ATOM 268 CG1 ILE A 19 2.106 -6.387 2.046 1.00 0.00 C ATOM 269 CG2 ILE A 19 2.517 -7.179 4.392 1.00 0.00 C ATOM 270 CD1 ILE A 19 3.396 -7.011 1.564 1.00 0.00 C ATOM 0 H ILE A 19 0.866 -4.084 2.358 1.00 0.00 H new ATOM 0 HA ILE A 19 0.070 -6.263 4.100 1.00 0.00 H new ATOM 0 HB ILE A 19 2.881 -5.208 3.657 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.289 -7.089 1.882 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.893 -5.503 1.444 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.487 -7.562 4.075 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.574 -6.866 5.435 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.766 -7.963 4.289 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.304 -7.267 0.509 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.214 -6.303 1.696 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.601 -7.913 2.140 1.00 0.00 H new ATOM 282 N ASP A 20 1.466 -3.463 5.189 1.00 0.00 N ATOM 283 CA ASP A 20 1.679 -2.640 6.372 1.00 0.00 C ATOM 284 C ASP A 20 0.347 -2.150 6.940 1.00 0.00 C ATOM 285 O ASP A 20 -0.554 -1.860 6.192 1.00 0.00 O ATOM 286 CB ASP A 20 2.576 -1.447 6.029 1.00 0.00 C ATOM 287 CG ASP A 20 3.711 -1.279 7.022 1.00 0.00 C ATOM 288 OD1 ASP A 20 3.425 -1.148 8.231 1.00 0.00 O ATOM 289 OD2 ASP A 20 4.881 -1.277 6.588 1.00 0.00 O ATOM 0 H ASP A 20 1.763 -3.030 4.314 1.00 0.00 H new ATOM 0 HA ASP A 20 2.171 -3.250 7.130 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.988 -1.580 5.028 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.976 -0.537 6.009 1.00 0.00 H new ATOM 294 N ARG A 21 0.275 -2.054 8.261 1.00 0.00 N ATOM 295 CA ARG A 21 -0.907 -1.603 8.927 1.00 0.00 C ATOM 296 C ARG A 21 -0.841 -0.104 9.210 1.00 0.00 C ATOM 297 O ARG A 21 -0.667 0.295 10.353 1.00 0.00 O ATOM 298 CB ARG A 21 -1.115 -2.375 10.233 1.00 0.00 C ATOM 299 CG ARG A 21 -2.139 -3.495 10.119 1.00 0.00 C ATOM 300 CD ARG A 21 -1.773 -4.469 9.010 1.00 0.00 C ATOM 301 NE ARG A 21 -2.513 -4.204 7.782 1.00 0.00 N ATOM 302 CZ ARG A 21 -2.633 -5.077 6.782 1.00 0.00 C ATOM 303 NH1 ARG A 21 -2.063 -6.273 6.867 1.00 0.00 N ATOM 304 NH2 ARG A 21 -3.326 -4.755 5.696 1.00 0.00 N ATOM 0 H ARG A 21 1.044 -2.291 8.888 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.754 -1.790 8.267 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.162 -2.796 10.553 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.433 -1.680 11.010 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.204 -4.028 11.067 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.124 -3.071 9.923 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.704 -4.404 8.810 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.974 -5.488 9.342 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.966 -3.296 7.682 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.531 -6.526 7.700 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.157 -6.938 6.100 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.768 -3.838 5.626 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.417 -5.424 4.932 1.00 0.00 H new ATOM 318 N ILE A 22 -0.985 0.666 8.158 1.00 0.00 N ATOM 319 CA ILE A 22 -0.939 2.116 8.291 1.00 0.00 C ATOM 320 C ILE A 22 -2.123 2.763 7.573 1.00 0.00 C ATOM 321 O ILE A 22 -2.882 2.092 6.880 1.00 0.00 O ATOM 322 CB ILE A 22 0.337 2.709 7.726 1.00 0.00 C ATOM 323 CG1 ILE A 22 1.470 1.676 7.793 1.00 0.00 C ATOM 324 CG2 ILE A 22 0.722 3.966 8.493 1.00 0.00 C ATOM 325 CD1 ILE A 22 2.774 2.173 7.209 1.00 0.00 C ATOM 0 H ILE A 22 -1.134 0.325 7.208 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.979 2.323 9.360 1.00 0.00 H new ATOM 0 HB ILE A 22 0.167 2.979 6.684 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.631 1.392 8.833 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.162 0.776 7.261 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.640 4.380 8.076 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.078 4.702 8.411 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.880 3.718 9.542 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.530 1.392 7.290 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.628 2.430 6.160 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.105 3.056 7.756 1.00 0.00 H new ATOM 337 N GLY A 23 -2.265 4.076 7.743 1.00 0.00 N ATOM 338 CA GLY A 23 -3.354 4.788 7.106 1.00 0.00 C ATOM 339 C GLY A 23 -3.192 6.294 7.191 1.00 0.00 C ATOM 340 O GLY A 23 -3.465 7.012 6.230 1.00 0.00 O ATOM 0 H GLY A 23 -1.646 4.656 8.309 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.415 4.491 6.059 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.295 4.500 7.574 1.00 0.00 H new ATOM 344 N SER A 24 -2.744 6.774 8.347 1.00 0.00 N ATOM 345 CA SER A 24 -2.546 8.204 8.559 1.00 0.00 C ATOM 346 C SER A 24 -1.539 8.767 7.561 1.00 0.00 C ATOM 347 O SER A 24 -1.910 9.452 6.607 1.00 0.00 O ATOM 348 CB SER A 24 -2.070 8.469 9.990 1.00 0.00 C ATOM 349 OG SER A 24 -3.166 8.696 10.856 1.00 0.00 O ATOM 0 H SER A 24 -2.511 6.193 9.152 1.00 0.00 H new ATOM 0 HA SER A 24 -3.502 8.705 8.405 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.490 7.618 10.347 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.407 9.334 10.002 1.00 0.00 H new ATOM 0 HG SER A 24 -2.837 8.861 11.764 1.00 0.00 H new ATOM 355 N HIS A 25 -0.264 8.471 7.786 1.00 0.00 N ATOM 356 CA HIS A 25 0.774 8.954 6.907 1.00 0.00 C ATOM 357 C HIS A 25 0.669 8.323 5.521 1.00 0.00 C ATOM 358 O HIS A 25 0.372 9.004 4.546 1.00 0.00 O ATOM 359 CB HIS A 25 2.133 8.638 7.507 1.00 0.00 C ATOM 360 CG HIS A 25 3.147 9.721 7.294 1.00 0.00 C ATOM 361 ND1 HIS A 25 4.331 9.798 7.997 1.00 0.00 N ATOM 362 CD2 HIS A 25 3.147 10.780 6.447 1.00 0.00 C ATOM 363 CE1 HIS A 25 5.015 10.851 7.592 1.00 0.00 C ATOM 364 NE2 HIS A 25 4.318 11.463 6.652 1.00 0.00 N ATOM 0 H HIS A 25 0.066 7.902 8.566 1.00 0.00 H new ATOM 0 HA HIS A 25 0.654 10.032 6.799 1.00 0.00 H new ATOM 0 HB2 HIS A 25 2.018 8.465 8.577 1.00 0.00 H new ATOM 0 HB3 HIS A 25 2.507 7.711 7.072 1.00 0.00 H new ATOM 0 HD2 HIS A 25 2.370 11.037 5.743 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.980 11.160 7.965 1.00 0.00 H new ATOM 0 HE2 HIS A 25 4.605 12.308 6.158 1.00 0.00 H new ATOM 373 N SER A 26 0.900 7.020 5.446 1.00 0.00 N ATOM 374 CA SER A 26 0.823 6.303 4.178 1.00 0.00 C ATOM 375 C SER A 26 -0.560 5.780 3.933 1.00 0.00 C ATOM 376 O SER A 26 -1.417 5.857 4.811 1.00 0.00 O ATOM 377 CB SER A 26 1.815 5.141 4.168 1.00 0.00 C ATOM 378 OG SER A 26 3.067 5.540 3.637 1.00 0.00 O ATOM 0 H SER A 26 1.142 6.437 6.247 1.00 0.00 H new ATOM 0 HA SER A 26 1.074 7.005 3.383 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.950 4.766 5.183 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.411 4.320 3.576 1.00 0.00 H new ATOM 0 HG SER A 26 3.683 4.778 3.644 1.00 0.00 H new ATOM 384 N GLY A 27 -0.786 5.252 2.736 1.00 0.00 N ATOM 385 CA GLY A 27 -2.097 4.725 2.400 1.00 0.00 C ATOM 386 C GLY A 27 -2.030 3.618 1.366 1.00 0.00 C ATOM 387 O GLY A 27 -2.701 3.677 0.336 1.00 0.00 O ATOM 0 H GLY A 27 -0.089 5.179 1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.575 4.346 3.303 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.724 5.533 2.023 1.00 0.00 H new ATOM 391 N LEU A 28 -1.213 2.608 1.644 1.00 0.00 N ATOM 392 CA LEU A 28 -1.052 1.476 0.729 1.00 0.00 C ATOM 393 C LEU A 28 -2.403 0.874 0.358 1.00 0.00 C ATOM 394 O LEU A 28 -3.452 1.345 0.798 1.00 0.00 O ATOM 395 CB LEU A 28 -0.160 0.399 1.352 1.00 0.00 C ATOM 396 CG LEU A 28 -0.249 0.257 2.872 1.00 0.00 C ATOM 397 CD1 LEU A 28 -1.700 0.189 3.321 1.00 0.00 C ATOM 398 CD2 LEU A 28 0.481 -0.940 3.334 1.00 0.00 C ATOM 0 H LEU A 28 -0.651 2.547 2.493 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.577 1.850 -0.178 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.413 -0.561 0.901 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.875 0.613 1.086 1.00 0.00 H new ATOM 0 HG LEU A 28 0.215 1.137 3.317 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.741 0.088 4.406 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.217 1.101 3.022 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.184 -0.671 2.858 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.402 -1.018 4.418 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.050 -1.829 2.874 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.531 -0.858 3.051 1.00 0.00 H new ATOM 410 N GLY A 29 -2.365 -0.149 -0.420 1.00 0.00 N ATOM 411 CA GLY A 29 -3.589 -0.801 -0.844 1.00 0.00 C ATOM 412 C GLY A 29 -4.024 -0.385 -2.234 1.00 0.00 C ATOM 413 O GLY A 29 -5.060 0.235 -2.396 1.00 0.00 O ATOM 0 H GLY A 29 -1.508 -0.565 -0.785 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.447 -1.881 -0.821 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -4.384 -0.569 -0.135 1.00 0.00 H new ATOM 417 N CYS A 30 -3.241 -0.759 -3.236 1.00 0.00 N ATOM 418 CA CYS A 30 -3.554 -0.419 -4.623 1.00 0.00 C ATOM 419 C CYS A 30 -3.571 -1.669 -5.498 1.00 0.00 C ATOM 420 O CYS A 30 -4.549 -1.935 -6.198 1.00 0.00 O ATOM 421 CB CYS A 30 -2.543 0.559 -5.163 1.00 0.00 C ATOM 422 SG CYS A 30 -3.267 2.163 -5.622 1.00 0.00 S ATOM 0 H CYS A 30 -2.383 -1.298 -3.118 1.00 0.00 H new ATOM 0 HA CYS A 30 -4.544 0.037 -4.642 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.767 0.719 -4.414 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.058 0.124 -6.037 1.00 0.00 H new ATOM 427 N ASN A 31 -2.485 -2.434 -5.450 1.00 0.00 N ATOM 428 CA ASN A 31 -2.370 -3.652 -6.238 1.00 0.00 C ATOM 429 C ASN A 31 -3.490 -4.628 -5.897 1.00 0.00 C ATOM 430 O ASN A 31 -3.716 -4.949 -4.730 1.00 0.00 O ATOM 431 CB ASN A 31 -1.010 -4.308 -5.987 1.00 0.00 C ATOM 432 CG ASN A 31 0.098 -3.310 -6.043 1.00 0.00 C ATOM 433 OD1 ASN A 31 0.583 -2.842 -5.012 1.00 0.00 O ATOM 434 ND2 ASN A 31 0.540 -2.983 -7.253 1.00 0.00 N ATOM 0 H ASN A 31 -1.671 -2.229 -4.871 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.455 -3.389 -7.292 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -1.014 -4.794 -5.011 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -0.838 -5.086 -6.730 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.309 -2.321 -7.353 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.110 -3.394 -8.081 1.00 0.00 H new ATOM 441 N LYS A 32 -4.189 -5.099 -6.924 1.00 0.00 N ATOM 442 CA LYS A 32 -5.288 -6.040 -6.733 1.00 0.00 C ATOM 443 C LYS A 32 -4.798 -7.319 -6.064 1.00 0.00 C ATOM 444 O LYS A 32 -4.353 -8.252 -6.736 1.00 0.00 O ATOM 445 CB LYS A 32 -5.943 -6.367 -8.076 1.00 0.00 C ATOM 446 CG LYS A 32 -7.434 -6.633 -7.979 1.00 0.00 C ATOM 447 CD LYS A 32 -7.940 -7.425 -9.170 1.00 0.00 C ATOM 448 CE LYS A 32 -8.369 -6.508 -10.306 1.00 0.00 C ATOM 449 NZ LYS A 32 -8.614 -7.264 -11.566 1.00 0.00 N ATOM 0 H LYS A 32 -4.015 -4.845 -7.896 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.027 -5.574 -6.081 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.775 -5.538 -8.764 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -5.454 -7.242 -8.505 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.647 -7.180 -7.061 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.970 -5.686 -7.917 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.157 -8.098 -9.520 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.782 -8.046 -8.864 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.276 -5.975 -10.020 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.598 -5.757 -10.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.904 -6.604 -12.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.742 -7.752 -11.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.367 -7.964 -11.410 1.00 0.00 H new ATOM 463 N VAL A 33 -4.885 -7.358 -4.741 1.00 0.00 N ATOM 464 CA VAL A 33 -4.453 -8.522 -3.982 1.00 0.00 C ATOM 465 C VAL A 33 -5.650 -9.311 -3.458 1.00 0.00 C ATOM 466 O VAL A 33 -6.797 -8.986 -3.761 1.00 0.00 O ATOM 467 CB VAL A 33 -3.559 -8.115 -2.796 1.00 0.00 C ATOM 468 CG1 VAL A 33 -2.270 -7.476 -3.290 1.00 0.00 C ATOM 469 CG2 VAL A 33 -4.304 -7.170 -1.859 1.00 0.00 C ATOM 0 H VAL A 33 -5.251 -6.595 -4.171 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.878 -9.151 -4.662 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.302 -9.015 -2.238 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.653 -7.196 -2.437 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.727 -8.187 -3.913 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.506 -6.587 -3.875 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.655 -6.895 -1.028 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.596 -6.272 -2.404 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.195 -7.667 -1.474 1.00 0.00 H new ATOM 479 N ASP A 34 -5.372 -10.346 -2.675 1.00 0.00 N ATOM 480 CA ASP A 34 -6.420 -11.181 -2.112 1.00 0.00 C ATOM 481 C ASP A 34 -7.204 -10.429 -1.040 1.00 0.00 C ATOM 482 O ASP A 34 -7.217 -10.827 0.123 1.00 0.00 O ATOM 483 CB ASP A 34 -5.807 -12.454 -1.524 1.00 0.00 C ATOM 484 CG ASP A 34 -4.778 -13.082 -2.439 1.00 0.00 C ATOM 485 OD1 ASP A 34 -4.923 -12.958 -3.675 1.00 0.00 O ATOM 486 OD2 ASP A 34 -3.822 -13.702 -1.926 1.00 0.00 O ATOM 0 H ASP A 34 -4.426 -10.626 -2.416 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.113 -11.449 -2.909 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -5.341 -12.220 -0.567 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.599 -13.176 -1.325 1.00 0.00 H new ATOM 491 N ASP A 35 -7.849 -9.341 -1.440 1.00 0.00 N ATOM 492 CA ASP A 35 -8.635 -8.534 -0.521 1.00 0.00 C ATOM 493 C ASP A 35 -10.092 -8.985 -0.514 1.00 0.00 C ATOM 494 O ASP A 35 -10.773 -8.938 -1.540 1.00 0.00 O ATOM 495 CB ASP A 35 -8.546 -7.048 -0.889 1.00 0.00 C ATOM 496 CG ASP A 35 -8.008 -6.799 -2.291 1.00 0.00 C ATOM 497 OD1 ASP A 35 -8.614 -7.308 -3.259 1.00 0.00 O ATOM 498 OD2 ASP A 35 -6.983 -6.099 -2.415 1.00 0.00 O ATOM 0 H ASP A 35 -7.842 -8.997 -2.400 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.224 -8.670 0.479 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -9.537 -6.601 -0.804 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -7.905 -6.541 -0.168 1.00 0.00 H new ATOM 503 N ASN A 36 -10.567 -9.424 0.623 1.00 0.00 N ATOM 504 CA ASN A 36 -11.941 -9.884 0.769 1.00 0.00 C ATOM 505 C ASN A 36 -12.929 -8.861 0.229 1.00 0.00 C ATOM 506 O ASN A 36 -13.850 -9.215 -0.501 1.00 0.00 O ATOM 507 CB ASN A 36 -12.257 -10.155 2.231 1.00 0.00 C ATOM 508 CG ASN A 36 -11.607 -11.428 2.739 1.00 0.00 C ATOM 509 OD1 ASN A 36 -11.040 -12.200 1.964 1.00 0.00 O ATOM 510 ND2 ASN A 36 -11.679 -11.653 4.044 1.00 0.00 N ATOM 0 H ASN A 36 -10.018 -9.476 1.481 1.00 0.00 H new ATOM 0 HA ASN A 36 -12.039 -10.804 0.193 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -11.919 -9.313 2.835 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -13.337 -10.226 2.359 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -11.255 -12.491 4.441 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -12.158 -10.988 4.651 1.00 0.00 H new ATOM 517 N LYS A 37 -12.727 -7.596 0.558 1.00 0.00 N ATOM 518 CA LYS A 37 -13.595 -6.524 0.112 1.00 0.00 C ATOM 519 C LYS A 37 -13.580 -6.435 -1.407 1.00 0.00 C ATOM 520 O LYS A 37 -14.577 -6.063 -2.030 1.00 0.00 O ATOM 521 CB LYS A 37 -13.166 -5.188 0.689 1.00 0.00 C ATOM 522 CG LYS A 37 -11.776 -4.748 0.277 1.00 0.00 C ATOM 523 CD LYS A 37 -11.563 -3.261 0.505 1.00 0.00 C ATOM 524 CE LYS A 37 -12.029 -2.433 -0.652 1.00 0.00 C ATOM 525 NZ LYS A 37 -13.499 -2.194 -0.624 1.00 0.00 N ATOM 0 H LYS A 37 -11.953 -7.285 1.144 1.00 0.00 H new ATOM 0 HA LYS A 37 -14.602 -6.750 0.463 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.882 -4.426 0.381 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.209 -5.245 1.777 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.034 -5.312 0.842 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.619 -4.980 -0.776 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.096 -2.954 1.405 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.504 -3.071 0.681 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.508 -1.476 -0.643 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.763 -2.933 -1.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.698 -1.220 -0.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.972 -2.862 -1.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.855 -2.333 0.343 1.00 0.00 H new ATOM 539 N GLY A 38 -12.444 -6.782 -2.004 1.00 0.00 N ATOM 540 CA GLY A 38 -12.319 -6.736 -3.449 1.00 0.00 C ATOM 541 C GLY A 38 -12.550 -5.346 -4.003 1.00 0.00 C ATOM 542 O GLY A 38 -13.723 -4.988 -4.242 1.00 0.00 O ATOM 543 OXT GLY A 38 -11.558 -4.613 -4.206 1.00 0.00 O ATOM 0 H GLY A 38 -11.607 -7.095 -1.512 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.325 -7.078 -3.736 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.035 -7.426 -3.895 1.00 0.00 H new TER 547 GLY A 38