USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 248 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 SER OG : rot 90:sc= 0 USER MOD Set 1.2: A 26 HIS : no HD1:sc= 0.213 K(o=0.43,f=-0.46) USER MOD Set 1.3: A 30 LYS NZ :NH3+ -132:sc= 0.214 (180deg=0) USER MOD Set 2.1: A 13 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0207) USER MOD Set 2.2: A 24 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 1 GLU N :NH3+ 132:sc= 0.0228 (180deg=-0.0238) USER MOD Single : A 3 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0213) USER MOD Single : A 7 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0483) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.845 4.189 1.112 1.00 0.00 N ATOM 2 CA GLU A 1 23.915 3.884 -0.330 1.00 0.00 C ATOM 3 C GLU A 1 22.656 3.162 -0.818 1.00 0.00 C ATOM 4 O GLU A 1 21.977 2.481 -0.045 1.00 0.00 O ATOM 5 CB GLU A 1 25.218 3.143 -0.685 1.00 0.00 C ATOM 6 CG GLU A 1 25.417 1.760 -0.036 1.00 0.00 C ATOM 7 CD GLU A 1 24.658 0.635 -0.745 1.00 0.00 C ATOM 8 OE1 GLU A 1 23.721 0.087 -0.123 1.00 0.00 O ATOM 9 OE2 GLU A 1 25.044 0.325 -1.893 1.00 0.00 O ATOM 0 H1 GLU A 1 24.731 3.898 1.572 1.00 0.00 H new ATOM 0 H2 GLU A 1 23.706 5.211 1.244 1.00 0.00 H new ATOM 0 H3 GLU A 1 23.048 3.673 1.538 1.00 0.00 H new ATOM 0 HA GLU A 1 23.945 4.829 -0.872 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.258 3.022 -1.767 1.00 0.00 H new ATOM 0 HB3 GLU A 1 26.059 3.777 -0.404 1.00 0.00 H new ATOM 0 HG2 GLU A 1 26.480 1.521 -0.029 1.00 0.00 H new ATOM 0 HG3 GLU A 1 25.094 1.806 1.004 1.00 0.00 H new ATOM 18 N CYS A 2 22.340 3.344 -2.109 1.00 0.00 N ATOM 19 CA CYS A 2 21.157 2.778 -2.742 1.00 0.00 C ATOM 20 C CYS A 2 21.265 1.256 -2.882 1.00 0.00 C ATOM 21 O CYS A 2 22.341 0.716 -3.141 1.00 0.00 O ATOM 22 CB CYS A 2 20.893 3.466 -4.088 1.00 0.00 C ATOM 23 SG CYS A 2 22.053 3.110 -5.436 1.00 0.00 S ATOM 0 H CYS A 2 22.913 3.898 -2.745 1.00 0.00 H new ATOM 0 HA CYS A 2 20.299 2.967 -2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.893 3.188 -4.420 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.886 4.543 -3.922 1.00 0.00 H new ATOM 28 N LYS A 3 20.128 0.579 -2.698 1.00 0.00 N ATOM 29 CA LYS A 3 20.008 -0.872 -2.762 1.00 0.00 C ATOM 30 C LYS A 3 19.960 -1.337 -4.222 1.00 0.00 C ATOM 31 O LYS A 3 19.131 -0.869 -5.001 1.00 0.00 O ATOM 32 CB LYS A 3 18.739 -1.302 -2.008 1.00 0.00 C ATOM 33 CG LYS A 3 18.832 -1.140 -0.483 1.00 0.00 C ATOM 34 CD LYS A 3 19.797 -2.132 0.182 1.00 0.00 C ATOM 35 CE LYS A 3 19.725 -2.037 1.710 1.00 0.00 C ATOM 36 NZ LYS A 3 20.199 -0.735 2.212 1.00 0.00 N ATOM 0 H LYS A 3 19.243 1.043 -2.495 1.00 0.00 H new ATOM 0 HA LYS A 3 20.876 -1.335 -2.293 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.896 -0.717 -2.374 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.527 -2.346 -2.240 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.153 -0.124 -0.253 1.00 0.00 H new ATOM 0 HG3 LYS A 3 17.839 -1.267 -0.051 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.554 -3.147 -0.134 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.816 -1.930 -0.150 1.00 0.00 H new ATOM 0 HE2 LYS A 3 18.696 -2.196 2.034 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.325 -2.834 2.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.180 -0.736 3.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 21.172 -0.570 1.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 19.580 0.021 1.855 1.00 0.00 H new ATOM 50 N GLY A 4 20.843 -2.279 -4.585 1.00 0.00 N ATOM 51 CA GLY A 4 20.875 -2.891 -5.906 1.00 0.00 C ATOM 52 C GLY A 4 19.694 -3.840 -6.126 1.00 0.00 C ATOM 53 O GLY A 4 18.889 -4.073 -5.226 1.00 0.00 O ATOM 0 H GLY A 4 21.561 -2.637 -3.955 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.860 -2.111 -6.667 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.809 -3.439 -6.029 1.00 0.00 H new ATOM 57 N PHE A 5 19.604 -4.389 -7.343 1.00 0.00 N ATOM 58 CA PHE A 5 18.590 -5.313 -7.792 1.00 0.00 C ATOM 59 C PHE A 5 18.618 -6.611 -6.974 1.00 0.00 C ATOM 60 O PHE A 5 19.659 -7.261 -6.867 1.00 0.00 O ATOM 61 CB PHE A 5 18.884 -5.564 -9.274 1.00 0.00 C ATOM 62 CG PHE A 5 17.965 -6.560 -9.928 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.577 -6.328 -9.948 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.500 -7.733 -10.492 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.723 -7.273 -10.531 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.645 -8.674 -11.080 1.00 0.00 C ATOM 67 CZ PHE A 5 16.263 -8.437 -11.095 1.00 0.00 C ATOM 0 H PHE A 5 20.284 -4.179 -8.074 1.00 0.00 H new ATOM 0 HA PHE A 5 17.588 -4.907 -7.656 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.816 -4.618 -9.811 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.911 -5.915 -9.374 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.172 -5.425 -9.516 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.566 -7.907 -10.472 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.656 -7.106 -10.546 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.047 -9.575 -11.519 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.604 -9.163 -11.548 1.00 0.00 H new ATOM 77 N GLY A 6 17.461 -6.968 -6.398 1.00 0.00 N ATOM 78 CA GLY A 6 17.270 -8.166 -5.592 1.00 0.00 C ATOM 79 C GLY A 6 17.725 -8.016 -4.135 1.00 0.00 C ATOM 80 O GLY A 6 17.684 -9.001 -3.399 1.00 0.00 O ATOM 0 H GLY A 6 16.612 -6.410 -6.487 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.214 -8.437 -5.606 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.817 -8.991 -6.050 1.00 0.00 H new ATOM 84 N LYS A 7 18.152 -6.814 -3.716 1.00 0.00 N ATOM 85 CA LYS A 7 18.549 -6.518 -2.344 1.00 0.00 C ATOM 86 C LYS A 7 17.320 -6.063 -1.554 1.00 0.00 C ATOM 87 O LYS A 7 16.564 -5.207 -2.017 1.00 0.00 O ATOM 88 CB LYS A 7 19.642 -5.437 -2.310 1.00 0.00 C ATOM 89 CG LYS A 7 20.891 -5.743 -3.158 1.00 0.00 C ATOM 90 CD LYS A 7 21.618 -7.030 -2.740 1.00 0.00 C ATOM 91 CE LYS A 7 22.888 -7.245 -3.570 1.00 0.00 C ATOM 92 NZ LYS A 7 22.586 -7.529 -4.984 1.00 0.00 N ATOM 0 H LYS A 7 18.230 -6.010 -4.339 1.00 0.00 H new ATOM 0 HA LYS A 7 18.961 -7.419 -1.890 1.00 0.00 H new ATOM 0 HB2 LYS A 7 19.211 -4.496 -2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.952 -5.288 -1.276 1.00 0.00 H new ATOM 0 HG2 LYS A 7 20.598 -5.825 -4.205 1.00 0.00 H new ATOM 0 HG3 LYS A 7 21.584 -4.904 -3.085 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.876 -6.977 -1.682 1.00 0.00 H new ATOM 0 HD3 LYS A 7 20.951 -7.884 -2.863 1.00 0.00 H new ATOM 0 HE2 LYS A 7 23.517 -6.357 -3.506 1.00 0.00 H new ATOM 0 HE3 LYS A 7 23.460 -8.072 -3.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 23.463 -7.784 -5.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 21.912 -8.319 -5.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 22.170 -6.685 -5.426 1.00 0.00 H new ATOM 106 N SER A 8 17.136 -6.649 -0.361 1.00 0.00 N ATOM 107 CA SER A 8 16.030 -6.356 0.541 1.00 0.00 C ATOM 108 C SER A 8 16.082 -4.891 0.987 1.00 0.00 C ATOM 109 O SER A 8 17.072 -4.445 1.570 1.00 0.00 O ATOM 110 CB SER A 8 16.075 -7.315 1.735 1.00 0.00 C ATOM 111 OG SER A 8 14.951 -7.113 2.567 1.00 0.00 O ATOM 0 H SER A 8 17.773 -7.357 0.005 1.00 0.00 H new ATOM 0 HA SER A 8 15.083 -6.505 0.022 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.094 -8.346 1.382 1.00 0.00 H new ATOM 0 HB3 SER A 8 16.991 -7.156 2.304 1.00 0.00 H new ATOM 0 HG SER A 8 14.990 -7.732 3.325 1.00 0.00 H new ATOM 117 N CYS A 9 15.012 -4.153 0.668 1.00 0.00 N ATOM 118 CA CYS A 9 14.911 -2.712 0.866 1.00 0.00 C ATOM 119 C CYS A 9 14.338 -2.345 2.243 1.00 0.00 C ATOM 120 O CYS A 9 13.903 -3.204 3.012 1.00 0.00 O ATOM 121 CB CYS A 9 14.017 -2.134 -0.239 1.00 0.00 C ATOM 122 SG CYS A 9 12.258 -2.496 0.008 1.00 0.00 S ATOM 0 H CYS A 9 14.172 -4.558 0.254 1.00 0.00 H new ATOM 0 HA CYS A 9 15.915 -2.290 0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 9 14.157 -1.054 -0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.333 -2.536 -1.201 1.00 0.00 H new ATOM 127 N VAL A 10 14.286 -1.032 2.495 1.00 0.00 N ATOM 128 CA VAL A 10 13.446 -0.404 3.509 1.00 0.00 C ATOM 129 C VAL A 10 12.007 -0.352 2.965 1.00 0.00 C ATOM 130 O VAL A 10 11.831 0.090 1.828 1.00 0.00 O ATOM 131 CB VAL A 10 13.971 1.024 3.782 1.00 0.00 C ATOM 132 CG1 VAL A 10 12.971 1.902 4.556 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.295 0.968 4.560 1.00 0.00 C ATOM 0 H VAL A 10 14.850 -0.358 1.977 1.00 0.00 H new ATOM 0 HA VAL A 10 13.467 -0.968 4.442 1.00 0.00 H new ATOM 0 HB VAL A 10 14.121 1.482 2.804 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.402 2.891 4.714 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.049 1.995 3.982 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.754 1.442 5.520 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.652 1.981 4.744 1.00 0.00 H new ATOM 0 HG22 VAL A 10 15.137 0.460 5.511 1.00 0.00 H new ATOM 0 HG23 VAL A 10 16.037 0.423 3.977 1.00 0.00 H new ATOM 143 N PRO A 11 10.979 -0.739 3.750 1.00 0.00 N ATOM 144 CA PRO A 11 9.581 -0.537 3.390 1.00 0.00 C ATOM 145 C PRO A 11 9.255 0.962 3.396 1.00 0.00 C ATOM 146 O PRO A 11 9.091 1.589 4.443 1.00 0.00 O ATOM 147 CB PRO A 11 8.764 -1.344 4.404 1.00 0.00 C ATOM 148 CG PRO A 11 9.662 -1.382 5.639 1.00 0.00 C ATOM 149 CD PRO A 11 11.076 -1.370 5.059 1.00 0.00 C ATOM 0 HA PRO A 11 9.346 -0.881 2.383 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.807 -0.868 4.618 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.545 -2.346 4.036 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.488 -0.523 6.287 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.482 -2.275 6.238 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.757 -0.818 5.707 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.469 -2.383 4.973 1.00 0.00 H new ATOM 157 N GLY A 12 9.222 1.520 2.184 1.00 0.00 N ATOM 158 CA GLY A 12 9.234 2.936 1.874 1.00 0.00 C ATOM 159 C GLY A 12 9.531 3.033 0.378 1.00 0.00 C ATOM 160 O GLY A 12 8.982 3.894 -0.308 1.00 0.00 O ATOM 0 H GLY A 12 9.184 0.948 1.341 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.275 3.397 2.113 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.993 3.458 2.458 1.00 0.00 H new ATOM 164 N LYS A 13 10.366 2.089 -0.102 1.00 0.00 N ATOM 165 CA LYS A 13 10.607 1.716 -1.488 1.00 0.00 C ATOM 166 C LYS A 13 11.518 2.741 -2.171 1.00 0.00 C ATOM 167 O LYS A 13 11.703 2.697 -3.388 1.00 0.00 O ATOM 168 CB LYS A 13 9.280 1.462 -2.247 1.00 0.00 C ATOM 169 CG LYS A 13 8.295 0.519 -1.520 1.00 0.00 C ATOM 170 CD LYS A 13 6.950 0.430 -2.247 1.00 0.00 C ATOM 171 CE LYS A 13 6.086 -0.646 -1.584 1.00 0.00 C ATOM 172 NZ LYS A 13 4.750 -0.717 -2.196 1.00 0.00 N ATOM 0 H LYS A 13 10.931 1.527 0.534 1.00 0.00 H new ATOM 0 HA LYS A 13 11.140 0.766 -1.509 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.787 2.418 -2.420 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.511 1.041 -3.225 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.734 -0.476 -1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.135 0.875 -0.502 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.441 1.393 -2.213 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.107 0.189 -3.298 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.579 -1.614 -1.670 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.989 -0.432 -0.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.168 -1.408 -1.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.298 0.218 -2.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.838 -1.012 -3.189 1.00 0.00 H new ATOM 186 N ASN A 14 12.084 3.650 -1.362 1.00 0.00 N ATOM 187 CA ASN A 14 12.868 4.785 -1.796 1.00 0.00 C ATOM 188 C ASN A 14 14.364 4.448 -1.910 1.00 0.00 C ATOM 189 O ASN A 14 15.080 5.137 -2.638 1.00 0.00 O ATOM 190 CB ASN A 14 12.608 5.977 -0.857 1.00 0.00 C ATOM 191 CG ASN A 14 13.226 7.273 -1.385 1.00 0.00 C ATOM 192 OD1 ASN A 14 12.801 7.790 -2.417 1.00 0.00 O ATOM 193 ND2 ASN A 14 14.228 7.804 -0.678 1.00 0.00 N ATOM 0 H ASN A 14 11.996 3.599 -0.347 1.00 0.00 H new ATOM 0 HA ASN A 14 12.553 5.062 -2.802 1.00 0.00 H new ATOM 0 HB2 ASN A 14 11.534 6.113 -0.734 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.017 5.757 0.129 1.00 0.00 H new ATOM 0 HD21 ASN A 14 14.669 8.669 -0.989 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.551 7.344 0.173 1.00 0.00 H new ATOM 200 N GLU A 15 14.836 3.408 -1.197 1.00 0.00 N ATOM 201 CA GLU A 15 16.244 3.021 -1.142 1.00 0.00 C ATOM 202 C GLU A 15 16.797 2.611 -2.506 1.00 0.00 C ATOM 203 O GLU A 15 17.916 3.002 -2.828 1.00 0.00 O ATOM 204 CB GLU A 15 16.444 1.872 -0.143 1.00 0.00 C ATOM 205 CG GLU A 15 16.445 2.342 1.315 1.00 0.00 C ATOM 206 CD GLU A 15 17.648 3.229 1.640 1.00 0.00 C ATOM 207 OE1 GLU A 15 17.429 4.447 1.821 1.00 0.00 O ATOM 208 OE2 GLU A 15 18.768 2.674 1.702 1.00 0.00 O ATOM 0 H GLU A 15 14.232 2.807 -0.636 1.00 0.00 H new ATOM 0 HA GLU A 15 16.796 3.902 -0.814 1.00 0.00 H new ATOM 0 HB2 GLU A 15 15.653 1.135 -0.281 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.387 1.370 -0.358 1.00 0.00 H new ATOM 0 HG2 GLU A 15 15.526 2.892 1.517 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.448 1.474 1.974 1.00 0.00 H new ATOM 215 N CYS A 16 16.041 1.815 -3.276 1.00 0.00 N ATOM 216 CA CYS A 16 16.496 1.190 -4.512 1.00 0.00 C ATOM 217 C CYS A 16 17.042 2.212 -5.521 1.00 0.00 C ATOM 218 O CYS A 16 16.491 3.305 -5.662 1.00 0.00 O ATOM 219 CB CYS A 16 15.353 0.369 -5.111 1.00 0.00 C ATOM 220 SG CYS A 16 14.682 -0.926 -4.038 1.00 0.00 S ATOM 0 H CYS A 16 15.074 1.587 -3.045 1.00 0.00 H new ATOM 0 HA CYS A 16 17.330 0.530 -4.274 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.544 1.048 -5.383 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.705 -0.093 -6.033 1.00 0.00 H new ATOM 225 N CYS A 17 18.145 1.843 -6.197 1.00 0.00 N ATOM 226 CA CYS A 17 18.909 2.687 -7.120 1.00 0.00 C ATOM 227 C CYS A 17 18.099 3.118 -8.357 1.00 0.00 C ATOM 228 O CYS A 17 16.940 2.741 -8.530 1.00 0.00 O ATOM 229 CB CYS A 17 20.186 1.948 -7.562 1.00 0.00 C ATOM 230 SG CYS A 17 21.327 1.392 -6.266 1.00 0.00 S ATOM 0 H CYS A 17 18.541 0.907 -6.108 1.00 0.00 H new ATOM 0 HA CYS A 17 19.165 3.598 -6.579 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.885 1.075 -8.142 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.737 2.604 -8.236 1.00 0.00 H new ATOM 235 N SER A 18 18.735 3.925 -9.220 1.00 0.00 N ATOM 236 CA SER A 18 18.168 4.435 -10.464 1.00 0.00 C ATOM 237 C SER A 18 17.840 3.287 -11.428 1.00 0.00 C ATOM 238 O SER A 18 18.738 2.599 -11.915 1.00 0.00 O ATOM 239 CB SER A 18 19.145 5.423 -11.113 1.00 0.00 C ATOM 240 OG SER A 18 19.348 6.549 -10.285 1.00 0.00 O ATOM 0 H SER A 18 19.689 4.247 -9.060 1.00 0.00 H new ATOM 0 HA SER A 18 17.237 4.955 -10.236 1.00 0.00 H new ATOM 0 HB2 SER A 18 20.098 4.928 -11.301 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.756 5.743 -12.080 1.00 0.00 H new ATOM 0 HG SER A 18 19.976 7.165 -10.718 1.00 0.00 H new ATOM 246 N GLY A 19 16.538 3.099 -11.680 1.00 0.00 N ATOM 247 CA GLY A 19 15.977 2.075 -12.555 1.00 0.00 C ATOM 248 C GLY A 19 15.424 0.880 -11.774 1.00 0.00 C ATOM 249 O GLY A 19 15.307 -0.205 -12.340 1.00 0.00 O ATOM 0 H GLY A 19 15.819 3.686 -11.258 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.181 2.512 -13.157 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.746 1.730 -13.246 1.00 0.00 H new ATOM 253 N LEU A 20 15.084 1.087 -10.492 1.00 0.00 N ATOM 254 CA LEU A 20 14.554 0.088 -9.570 1.00 0.00 C ATOM 255 C LEU A 20 13.444 0.713 -8.714 1.00 0.00 C ATOM 256 O LEU A 20 13.342 1.934 -8.583 1.00 0.00 O ATOM 257 CB LEU A 20 15.665 -0.438 -8.643 1.00 0.00 C ATOM 258 CG LEU A 20 16.853 -1.147 -9.316 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.987 -1.325 -8.300 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.459 -2.522 -9.865 1.00 0.00 C ATOM 0 H LEU A 20 15.179 2.004 -10.055 1.00 0.00 H new ATOM 0 HA LEU A 20 14.154 -0.741 -10.154 1.00 0.00 H new ATOM 0 HB2 LEU A 20 16.053 0.402 -8.067 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.215 -1.131 -7.932 1.00 0.00 H new ATOM 0 HG LEU A 20 17.179 -0.526 -10.150 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.828 -1.827 -8.778 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.307 -0.348 -7.937 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.634 -1.926 -7.462 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.326 -2.989 -10.332 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.103 -3.151 -9.049 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.667 -2.405 -10.605 1.00 0.00 H new ATOM 272 N THR A 21 12.627 -0.162 -8.119 1.00 0.00 N ATOM 273 CA THR A 21 11.539 0.171 -7.206 1.00 0.00 C ATOM 274 C THR A 21 11.239 -1.071 -6.364 1.00 0.00 C ATOM 275 O THR A 21 11.142 -2.173 -6.907 1.00 0.00 O ATOM 276 CB THR A 21 10.301 0.672 -7.983 1.00 0.00 C ATOM 277 OG1 THR A 21 9.311 1.081 -7.061 1.00 0.00 O ATOM 278 CG2 THR A 21 9.680 -0.346 -8.955 1.00 0.00 C ATOM 0 H THR A 21 12.714 -1.167 -8.271 1.00 0.00 H new ATOM 0 HA THR A 21 11.826 0.989 -6.545 1.00 0.00 H new ATOM 0 HB THR A 21 10.659 1.495 -8.601 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.523 1.402 -7.548 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.819 0.102 -9.450 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.419 -0.633 -9.703 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.361 -1.230 -8.402 1.00 0.00 H new ATOM 286 N CYS A 22 11.120 -0.907 -5.038 1.00 0.00 N ATOM 287 CA CYS A 22 10.930 -2.049 -4.162 1.00 0.00 C ATOM 288 C CYS A 22 9.495 -2.573 -4.237 1.00 0.00 C ATOM 289 O CYS A 22 8.539 -1.808 -4.124 1.00 0.00 O ATOM 290 CB CYS A 22 11.316 -1.712 -2.729 1.00 0.00 C ATOM 291 SG CYS A 22 11.625 -3.204 -1.769 1.00 0.00 S ATOM 0 H CYS A 22 11.153 -0.004 -4.564 1.00 0.00 H new ATOM 0 HA CYS A 22 11.591 -2.844 -4.507 1.00 0.00 H new ATOM 0 HB2 CYS A 22 12.207 -1.085 -2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.519 -1.134 -2.261 1.00 0.00 H new ATOM 296 N SER A 23 9.370 -3.895 -4.408 1.00 0.00 N ATOM 297 CA SER A 23 8.121 -4.638 -4.359 1.00 0.00 C ATOM 298 C SER A 23 7.420 -4.472 -3.004 1.00 0.00 C ATOM 299 O SER A 23 8.072 -4.359 -1.966 1.00 0.00 O ATOM 300 CB SER A 23 8.447 -6.112 -4.615 1.00 0.00 C ATOM 301 OG SER A 23 7.274 -6.888 -4.738 1.00 0.00 O ATOM 0 H SER A 23 10.175 -4.494 -4.592 1.00 0.00 H new ATOM 0 HA SER A 23 7.437 -4.256 -5.117 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.041 -6.202 -5.525 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.056 -6.498 -3.798 1.00 0.00 H new ATOM 0 HG SER A 23 6.993 -6.910 -5.677 1.00 0.00 H new ATOM 307 N ASN A 24 6.082 -4.483 -3.027 1.00 0.00 N ATOM 308 CA ASN A 24 5.251 -4.549 -1.834 1.00 0.00 C ATOM 309 C ASN A 24 5.352 -5.934 -1.177 1.00 0.00 C ATOM 310 O ASN A 24 5.532 -6.022 0.038 1.00 0.00 O ATOM 311 CB ASN A 24 3.798 -4.221 -2.213 1.00 0.00 C ATOM 312 CG ASN A 24 2.897 -4.162 -0.980 1.00 0.00 C ATOM 313 OD1 ASN A 24 2.937 -3.190 -0.228 1.00 0.00 O ATOM 314 ND2 ASN A 24 2.087 -5.203 -0.767 1.00 0.00 N ATOM 0 H ASN A 24 5.544 -4.445 -3.893 1.00 0.00 H new ATOM 0 HA ASN A 24 5.602 -3.817 -1.107 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.764 -3.265 -2.736 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.422 -4.976 -2.904 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.470 -5.211 0.045 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.086 -5.989 -1.417 1.00 0.00 H new ATOM 321 N LYS A 25 5.195 -6.999 -1.979 1.00 0.00 N ATOM 322 CA LYS A 25 5.082 -8.382 -1.525 1.00 0.00 C ATOM 323 C LYS A 25 6.464 -8.958 -1.198 1.00 0.00 C ATOM 324 O LYS A 25 6.728 -9.282 -0.041 1.00 0.00 O ATOM 325 CB LYS A 25 4.364 -9.226 -2.594 1.00 0.00 C ATOM 326 CG LYS A 25 2.857 -8.924 -2.662 1.00 0.00 C ATOM 327 CD LYS A 25 2.183 -9.764 -3.753 1.00 0.00 C ATOM 328 CE LYS A 25 0.688 -9.443 -3.810 1.00 0.00 C ATOM 329 NZ LYS A 25 0.010 -10.219 -4.862 1.00 0.00 N ATOM 0 H LYS A 25 5.142 -6.911 -2.994 1.00 0.00 H new ATOM 0 HA LYS A 25 4.490 -8.409 -0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.815 -9.035 -3.568 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.511 -10.284 -2.377 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.395 -9.134 -1.697 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.703 -7.864 -2.865 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.645 -9.559 -4.719 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.328 -10.825 -3.549 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.231 -9.660 -2.844 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.550 -8.378 -3.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.002 -9.978 -4.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.431 -9.993 -5.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.121 -11.235 -4.670 1.00 0.00 H new ATOM 343 N HIS A 26 7.327 -9.091 -2.218 1.00 0.00 N ATOM 344 CA HIS A 26 8.669 -9.663 -2.117 1.00 0.00 C ATOM 345 C HIS A 26 9.594 -8.844 -1.205 1.00 0.00 C ATOM 346 O HIS A 26 10.522 -9.407 -0.625 1.00 0.00 O ATOM 347 CB HIS A 26 9.291 -9.780 -3.516 1.00 0.00 C ATOM 348 CG HIS A 26 8.497 -10.628 -4.479 1.00 0.00 C ATOM 349 ND1 HIS A 26 7.360 -10.250 -5.157 1.00 0.00 N ATOM 350 CD2 HIS A 26 8.780 -11.914 -4.856 1.00 0.00 C ATOM 351 CE1 HIS A 26 6.972 -11.289 -5.916 1.00 0.00 C ATOM 352 NE2 HIS A 26 7.806 -12.332 -5.769 1.00 0.00 N ATOM 0 H HIS A 26 7.097 -8.792 -3.165 1.00 0.00 H new ATOM 0 HA HIS A 26 8.565 -10.650 -1.667 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.402 -8.780 -3.936 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.293 -10.199 -3.422 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.614 -12.505 -4.507 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.104 -11.286 -6.559 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.742 -13.241 -6.228 1.00 0.00 H new ATOM 360 N LYS A 27 9.339 -7.530 -1.098 1.00 0.00 N ATOM 361 CA LYS A 27 10.142 -6.542 -0.389 1.00 0.00 C ATOM 362 C LYS A 27 11.629 -6.627 -0.771 1.00 0.00 C ATOM 363 O LYS A 27 12.507 -6.715 0.088 1.00 0.00 O ATOM 364 CB LYS A 27 9.833 -6.603 1.122 1.00 0.00 C ATOM 365 CG LYS A 27 10.213 -5.330 1.905 1.00 0.00 C ATOM 366 CD LYS A 27 9.476 -4.050 1.476 1.00 0.00 C ATOM 367 CE LYS A 27 7.955 -4.161 1.603 1.00 0.00 C ATOM 368 NZ LYS A 27 7.290 -2.921 1.170 1.00 0.00 N ATOM 0 H LYS A 27 8.516 -7.112 -1.533 1.00 0.00 H new ATOM 0 HA LYS A 27 9.861 -5.538 -0.706 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.768 -6.791 1.255 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.363 -7.452 1.554 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.020 -5.503 2.964 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.285 -5.165 1.799 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.825 -3.216 2.084 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.732 -3.820 0.442 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.598 -4.997 1.001 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.689 -4.376 2.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.260 -3.027 1.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.614 -2.129 1.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.525 -2.730 0.175 1.00 0.00 H new ATOM 382 N TRP A 28 11.886 -6.568 -2.086 1.00 0.00 N ATOM 383 CA TRP A 28 13.208 -6.389 -2.673 1.00 0.00 C ATOM 384 C TRP A 28 13.132 -5.469 -3.895 1.00 0.00 C ATOM 385 O TRP A 28 12.062 -5.259 -4.467 1.00 0.00 O ATOM 386 CB TRP A 28 13.861 -7.746 -2.993 1.00 0.00 C ATOM 387 CG TRP A 28 13.301 -8.632 -4.078 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.242 -8.404 -4.890 1.00 0.00 C ATOM 389 CD2 TRP A 28 13.808 -9.938 -4.489 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.068 -9.453 -5.764 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.009 -10.437 -5.560 1.00 0.00 C ATOM 392 CE3 TRP A 28 14.874 -10.752 -4.053 1.00 0.00 C ATOM 393 CZ2 TRP A 28 13.256 -11.677 -6.169 1.00 0.00 C ATOM 394 CZ3 TRP A 28 15.135 -11.997 -4.657 1.00 0.00 C ATOM 395 CH2 TRP A 28 14.329 -12.460 -5.712 1.00 0.00 C ATOM 0 H TRP A 28 11.150 -6.647 -2.788 1.00 0.00 H new ATOM 0 HA TRP A 28 13.853 -5.900 -1.943 1.00 0.00 H new ATOM 0 HB2 TRP A 28 14.903 -7.549 -3.245 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.860 -8.328 -2.071 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.620 -7.522 -4.857 1.00 0.00 H new ATOM 0 HE1 TRP A 28 11.335 -9.496 -6.472 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.501 -10.414 -3.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 12.630 -12.024 -6.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 15.960 -12.600 -4.308 1.00 0.00 H new ATOM 0 HH2 TRP A 28 14.535 -13.416 -6.170 1.00 0.00 H new ATOM 406 N CYS A 29 14.279 -4.912 -4.291 1.00 0.00 N ATOM 407 CA CYS A 29 14.384 -4.054 -5.463 1.00 0.00 C ATOM 408 C CYS A 29 14.148 -4.863 -6.739 1.00 0.00 C ATOM 409 O CYS A 29 14.711 -5.944 -6.911 1.00 0.00 O ATOM 410 CB CYS A 29 15.757 -3.390 -5.484 1.00 0.00 C ATOM 411 SG CYS A 29 16.120 -2.370 -4.030 1.00 0.00 S ATOM 0 H CYS A 29 15.164 -5.047 -3.801 1.00 0.00 H new ATOM 0 HA CYS A 29 13.619 -3.279 -5.414 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.520 -4.164 -5.569 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.833 -2.769 -6.376 1.00 0.00 H new ATOM 416 N LYS A 30 13.294 -4.331 -7.621 1.00 0.00 N ATOM 417 CA LYS A 30 12.984 -4.915 -8.921 1.00 0.00 C ATOM 418 C LYS A 30 12.768 -3.820 -9.966 1.00 0.00 C ATOM 419 O LYS A 30 12.341 -2.713 -9.644 1.00 0.00 O ATOM 420 CB LYS A 30 11.806 -5.896 -8.829 1.00 0.00 C ATOM 421 CG LYS A 30 10.530 -5.325 -8.189 1.00 0.00 C ATOM 422 CD LYS A 30 9.338 -6.284 -8.316 1.00 0.00 C ATOM 423 CE LYS A 30 9.625 -7.667 -7.717 1.00 0.00 C ATOM 424 NZ LYS A 30 8.433 -8.528 -7.759 1.00 0.00 N ATOM 0 H LYS A 30 12.790 -3.462 -7.442 1.00 0.00 H new ATOM 0 HA LYS A 30 13.840 -5.503 -9.251 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.565 -6.245 -9.833 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.123 -6.767 -8.256 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.716 -5.117 -7.135 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.282 -4.375 -8.663 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.472 -5.849 -7.817 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.077 -6.395 -9.368 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.438 -8.142 -8.266 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.959 -7.556 -6.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.293 -8.972 -6.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.599 -7.955 -7.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.563 -9.267 -8.480 1.00 0.00 H new ATOM 438 N VAL A 31 13.119 -4.146 -11.217 1.00 0.00 N ATOM 439 CA VAL A 31 13.348 -3.188 -12.295 1.00 0.00 C ATOM 440 C VAL A 31 12.079 -2.389 -12.616 1.00 0.00 C ATOM 441 O VAL A 31 11.091 -2.941 -13.101 1.00 0.00 O ATOM 442 CB VAL A 31 13.944 -3.880 -13.545 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.589 -2.827 -14.459 1.00 0.00 C ATOM 444 CG2 VAL A 31 15.023 -4.929 -13.214 1.00 0.00 C ATOM 0 H VAL A 31 13.254 -5.113 -11.511 1.00 0.00 H new ATOM 0 HA VAL A 31 14.090 -2.468 -11.950 1.00 0.00 H new ATOM 0 HB VAL A 31 13.112 -4.391 -14.029 1.00 0.00 H new ATOM 0 HG11 VAL A 31 15.008 -3.316 -15.338 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.835 -2.104 -14.771 1.00 0.00 H new ATOM 0 HG13 VAL A 31 15.383 -2.312 -13.917 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.395 -5.372 -14.138 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.846 -4.450 -12.684 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.592 -5.708 -12.585 1.00 0.00 H new ATOM 454 N LEU A 32 12.139 -1.078 -12.337 1.00 0.00 N ATOM 455 CA LEU A 32 11.113 -0.091 -12.656 1.00 0.00 C ATOM 456 C LEU A 32 10.887 -0.012 -14.167 1.00 0.00 C ATOM 457 O LEU A 32 9.758 -0.124 -14.643 1.00 0.00 O ATOM 458 CB LEU A 32 11.538 1.270 -12.068 1.00 0.00 C ATOM 459 CG LEU A 32 10.644 2.470 -12.444 1.00 0.00 C ATOM 460 CD1 LEU A 32 9.206 2.306 -11.929 1.00 0.00 C ATOM 461 CD2 LEU A 32 11.256 3.756 -11.867 1.00 0.00 C ATOM 0 H LEU A 32 12.942 -0.665 -11.862 1.00 0.00 H new ATOM 0 HA LEU A 32 10.162 -0.386 -12.212 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.561 1.184 -10.982 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.556 1.483 -12.393 1.00 0.00 H new ATOM 0 HG LEU A 32 10.597 2.524 -13.532 1.00 0.00 H new ATOM 0 HD11 LEU A 32 8.615 3.175 -12.218 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.765 1.407 -12.361 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.216 2.219 -10.843 1.00 0.00 H new ATOM 0 HD21 LEU A 32 10.628 4.607 -12.130 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.320 3.673 -10.782 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.255 3.901 -12.279 1.00 0.00 H new ATOM 473 N LEU A 33 11.986 0.216 -14.887 1.00 0.00 N ATOM 474 CA LEU A 33 12.028 0.463 -16.323 1.00 0.00 C ATOM 475 C LEU A 33 11.830 -0.836 -17.116 1.00 0.00 C ATOM 476 O LEU A 33 12.207 -1.921 -16.677 1.00 0.00 O ATOM 477 CB LEU A 33 13.363 1.137 -16.692 1.00 0.00 C ATOM 478 CG LEU A 33 13.589 2.533 -16.062 1.00 0.00 C ATOM 479 CD1 LEU A 33 14.968 3.063 -16.481 1.00 0.00 C ATOM 480 CD2 LEU A 33 12.505 3.548 -16.461 1.00 0.00 C ATOM 0 H LEU A 33 12.913 0.234 -14.462 1.00 0.00 H new ATOM 0 HA LEU A 33 11.209 1.131 -16.588 1.00 0.00 H new ATOM 0 HB2 LEU A 33 14.179 0.482 -16.388 1.00 0.00 H new ATOM 0 HB3 LEU A 33 13.417 1.232 -17.777 1.00 0.00 H new ATOM 0 HG LEU A 33 13.535 2.414 -14.980 1.00 0.00 H new ATOM 0 HD11 LEU A 33 15.130 4.046 -16.039 1.00 0.00 H new ATOM 0 HD12 LEU A 33 15.742 2.378 -16.135 1.00 0.00 H new ATOM 0 HD13 LEU A 33 15.013 3.142 -17.567 1.00 0.00 H new ATOM 0 HD21 LEU A 33 12.715 4.508 -15.990 1.00 0.00 H new ATOM 0 HD22 LEU A 33 12.500 3.668 -17.544 1.00 0.00 H new ATOM 0 HD23 LEU A 33 11.530 3.188 -16.132 1.00 0.00 H new HETATM 492 N NH2 A 34 11.231 -0.723 -18.304 1.00 0.00 N TER 495 NH2 A 34