USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 498 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 SER OG : rot -35:sc= -0.726 USER MOD Set 1.2: A 35 HIS : no HD1:sc= -6.13! C(o=-6.9!,f=-12!) USER MOD Set 2.1: A 1 MET N :NH3+ -117:sc= 0.439 (180deg=-0.738) USER MOD Set 2.2: A 22 THR OG1 : rot -99:sc= -1.03 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.188 X(o=-0.19,f=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0175 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0738 USER MOD Single : A 50 GLN : amide:sc= -0.361 X(o=-0.36,f=0.057) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ -152:sc= -0.309 (180deg=-1.26!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.192 -1.068 -4.743 1.00 0.00 N ATOM 2 CA MET A 1 -7.671 0.073 -3.934 1.00 0.00 C ATOM 3 C MET A 1 -6.588 -0.394 -2.963 1.00 0.00 C ATOM 4 O MET A 1 -5.457 0.091 -3.005 1.00 0.00 O ATOM 5 CB MET A 1 -8.831 0.711 -3.159 1.00 0.00 C ATOM 6 CG MET A 1 -10.051 1.013 -4.012 1.00 0.00 C ATOM 7 SD MET A 1 -11.310 -0.273 -3.895 1.00 0.00 S ATOM 8 CE MET A 1 -12.715 0.564 -4.624 1.00 0.00 C ATOM 0 H1 MET A 1 -7.982 -0.905 -5.748 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.737 -1.950 -4.433 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.221 -1.145 -4.612 1.00 0.00 H new ATOM 0 HA MET A 1 -7.226 0.807 -4.606 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.123 0.044 -2.348 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.483 1.636 -2.700 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.480 1.966 -3.703 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.745 1.124 -5.052 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.576 -0.104 -4.624 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.948 1.457 -4.044 1.00 0.00 H new ATOM 0 HE3 MET A 1 -12.477 0.849 -5.649 1.00 0.00 H new ATOM 20 N ASN A 2 -6.947 -1.335 -2.090 1.00 0.00 N ATOM 21 CA ASN A 2 -6.012 -1.867 -1.105 1.00 0.00 C ATOM 22 C ASN A 2 -5.308 -3.115 -1.631 1.00 0.00 C ATOM 23 O ASN A 2 -5.884 -3.892 -2.396 1.00 0.00 O ATOM 24 CB ASN A 2 -6.738 -2.186 0.206 1.00 0.00 C ATOM 25 CG ASN A 2 -7.652 -1.059 0.652 1.00 0.00 C ATOM 26 OD1 ASN A 2 -8.848 -1.260 0.852 1.00 0.00 O ATOM 27 ND2 ASN A 2 -7.096 0.141 0.797 1.00 0.00 N ATOM 0 H ASN A 2 -7.881 -1.744 -2.047 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.257 -1.104 -0.915 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -7.324 -3.097 0.081 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -6.003 -2.384 0.986 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.667 0.936 1.084 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -6.099 0.266 0.621 1.00 0.00 H new ATOM 34 N VAL A 3 -4.057 -3.289 -1.218 1.00 0.00 N ATOM 35 CA VAL A 3 -3.252 -4.430 -1.638 1.00 0.00 C ATOM 36 C VAL A 3 -2.779 -5.238 -0.431 1.00 0.00 C ATOM 37 O VAL A 3 -2.394 -4.671 0.592 1.00 0.00 O ATOM 38 CB VAL A 3 -2.020 -3.975 -2.450 1.00 0.00 C ATOM 39 CG1 VAL A 3 -1.299 -5.172 -3.052 1.00 0.00 C ATOM 40 CG2 VAL A 3 -2.428 -2.990 -3.536 1.00 0.00 C ATOM 0 H VAL A 3 -3.575 -2.648 -0.587 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.885 -5.055 -2.268 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.332 -3.470 -1.772 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.434 -4.828 -3.620 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.968 -5.837 -2.254 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.977 -5.710 -3.714 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.546 -2.681 -4.097 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.139 -3.466 -4.211 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.892 -2.116 -3.079 1.00 0.00 H new ATOM 50 N THR A 4 -2.806 -6.564 -0.562 1.00 0.00 N ATOM 51 CA THR A 4 -2.376 -7.446 0.519 1.00 0.00 C ATOM 52 C THR A 4 -0.855 -7.452 0.623 1.00 0.00 C ATOM 53 O THR A 4 -0.162 -7.924 -0.281 1.00 0.00 O ATOM 54 CB THR A 4 -2.893 -8.873 0.298 1.00 0.00 C ATOM 55 OG1 THR A 4 -4.074 -8.868 -0.489 1.00 0.00 O ATOM 56 CG2 THR A 4 -3.201 -9.603 1.589 1.00 0.00 C ATOM 0 H THR A 4 -3.120 -7.048 -1.403 1.00 0.00 H new ATOM 0 HA THR A 4 -2.794 -7.069 1.452 1.00 0.00 H new ATOM 0 HB THR A 4 -2.085 -9.396 -0.213 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.385 -9.788 -0.619 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.562 -10.606 1.362 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.296 -9.671 2.193 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.966 -9.058 2.142 1.00 0.00 H new ATOM 64 N VAL A 5 -0.343 -6.919 1.730 1.00 0.00 N ATOM 65 CA VAL A 5 1.096 -6.853 1.959 1.00 0.00 C ATOM 66 C VAL A 5 1.494 -7.648 3.200 1.00 0.00 C ATOM 67 O VAL A 5 0.822 -7.583 4.232 1.00 0.00 O ATOM 68 CB VAL A 5 1.578 -5.395 2.120 1.00 0.00 C ATOM 69 CG1 VAL A 5 1.462 -4.643 0.801 1.00 0.00 C ATOM 70 CG2 VAL A 5 0.800 -4.684 3.217 1.00 0.00 C ATOM 0 H VAL A 5 -0.906 -6.526 2.484 1.00 0.00 H new ATOM 0 HA VAL A 5 1.573 -7.290 1.082 1.00 0.00 H new ATOM 0 HB VAL A 5 2.628 -5.415 2.411 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.806 -3.618 0.935 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.075 -5.136 0.046 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.422 -4.637 0.476 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.158 -3.659 3.311 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.260 -4.676 2.965 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.944 -5.207 4.163 1.00 0.00 H new ATOM 80 N GLU A 6 2.589 -8.397 3.093 1.00 0.00 N ATOM 81 CA GLU A 6 3.076 -9.201 4.207 1.00 0.00 C ATOM 82 C GLU A 6 3.889 -8.346 5.176 1.00 0.00 C ATOM 83 O GLU A 6 4.953 -7.832 4.826 1.00 0.00 O ATOM 84 CB GLU A 6 3.926 -10.366 3.693 1.00 0.00 C ATOM 85 CG GLU A 6 3.934 -11.571 4.620 1.00 0.00 C ATOM 86 CD GLU A 6 4.187 -12.870 3.880 1.00 0.00 C ATOM 87 OE1 GLU A 6 5.369 -13.248 3.733 1.00 0.00 O ATOM 88 OE2 GLU A 6 3.205 -13.507 3.445 1.00 0.00 O ATOM 0 H GLU A 6 3.154 -8.463 2.246 1.00 0.00 H new ATOM 0 HA GLU A 6 2.214 -9.602 4.739 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.553 -10.673 2.716 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.950 -10.022 3.550 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.702 -11.435 5.381 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.978 -11.633 5.139 1.00 0.00 H new ATOM 95 N VAL A 7 3.373 -8.196 6.395 1.00 0.00 N ATOM 96 CA VAL A 7 4.042 -7.404 7.422 1.00 0.00 C ATOM 97 C VAL A 7 5.047 -8.257 8.190 1.00 0.00 C ATOM 98 O VAL A 7 4.737 -9.373 8.607 1.00 0.00 O ATOM 99 CB VAL A 7 3.036 -6.793 8.423 1.00 0.00 C ATOM 100 CG1 VAL A 7 3.699 -5.706 9.255 1.00 0.00 C ATOM 101 CG2 VAL A 7 1.811 -6.247 7.702 1.00 0.00 C ATOM 0 H VAL A 7 2.492 -8.614 6.694 1.00 0.00 H new ATOM 0 HA VAL A 7 4.559 -6.593 6.909 1.00 0.00 H new ATOM 0 HB VAL A 7 2.706 -7.586 9.095 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.973 -5.289 9.953 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.534 -6.132 9.811 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.065 -4.917 8.598 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.119 -5.823 8.430 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.118 -5.473 6.999 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.318 -7.054 7.160 1.00 0.00 H new ATOM 111 N VAL A 8 6.252 -7.722 8.375 1.00 0.00 N ATOM 112 CA VAL A 8 7.304 -8.435 9.097 1.00 0.00 C ATOM 113 C VAL A 8 6.942 -8.577 10.574 1.00 0.00 C ATOM 114 O VAL A 8 6.739 -7.580 11.271 1.00 0.00 O ATOM 115 CB VAL A 8 8.666 -7.718 8.973 1.00 0.00 C ATOM 116 CG1 VAL A 8 9.778 -8.570 9.573 1.00 0.00 C ATOM 117 CG2 VAL A 8 8.968 -7.382 7.518 1.00 0.00 C ATOM 0 H VAL A 8 6.524 -6.799 8.036 1.00 0.00 H new ATOM 0 HA VAL A 8 7.390 -9.423 8.645 1.00 0.00 H new ATOM 0 HB VAL A 8 8.613 -6.784 9.533 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.730 -8.047 9.476 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.569 -8.751 10.627 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.832 -9.522 9.045 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.932 -6.877 7.454 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.999 -8.300 6.931 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.189 -6.728 7.126 1.00 0.00 H new ATOM 127 N GLY A 9 6.858 -9.823 11.042 1.00 0.00 N ATOM 128 CA GLY A 9 6.516 -10.083 12.434 1.00 0.00 C ATOM 129 C GLY A 9 5.018 -10.050 12.678 1.00 0.00 C ATOM 130 O GLY A 9 4.439 -11.029 13.154 1.00 0.00 O ATOM 0 H GLY A 9 7.021 -10.659 10.481 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.907 -11.058 12.725 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.001 -9.342 13.069 1.00 0.00 H new ATOM 134 N GLU A 10 4.390 -8.920 12.351 1.00 0.00 N ATOM 135 CA GLU A 10 2.951 -8.748 12.535 1.00 0.00 C ATOM 136 C GLU A 10 2.167 -9.465 11.434 1.00 0.00 C ATOM 137 O GLU A 10 2.726 -9.832 10.399 1.00 0.00 O ATOM 138 CB GLU A 10 2.594 -7.258 12.543 1.00 0.00 C ATOM 139 CG GLU A 10 2.965 -6.546 13.839 1.00 0.00 C ATOM 140 CD GLU A 10 4.161 -5.622 13.689 1.00 0.00 C ATOM 141 OE1 GLU A 10 4.163 -4.792 12.753 1.00 0.00 O ATOM 142 OE2 GLU A 10 5.095 -5.727 14.511 1.00 0.00 O ATOM 0 H GLU A 10 4.860 -8.106 11.955 1.00 0.00 H new ATOM 0 HA GLU A 10 2.678 -9.189 13.494 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.100 -6.768 11.712 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.523 -7.149 12.373 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.109 -5.969 14.187 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.182 -7.290 14.606 1.00 0.00 H new ATOM 149 N GLU A 11 0.868 -9.665 11.673 1.00 0.00 N ATOM 150 CA GLU A 11 -0.007 -10.337 10.709 1.00 0.00 C ATOM 151 C GLU A 11 -0.016 -9.604 9.361 1.00 0.00 C ATOM 152 O GLU A 11 0.714 -8.632 9.166 1.00 0.00 O ATOM 153 CB GLU A 11 -1.434 -10.430 11.265 1.00 0.00 C ATOM 154 CG GLU A 11 -1.747 -11.763 11.929 1.00 0.00 C ATOM 155 CD GLU A 11 -3.103 -12.310 11.527 1.00 0.00 C ATOM 156 OE1 GLU A 11 -4.127 -11.748 11.971 1.00 0.00 O ATOM 157 OE2 GLU A 11 -3.142 -13.300 10.767 1.00 0.00 O ATOM 0 H GLU A 11 0.398 -9.370 12.529 1.00 0.00 H new ATOM 0 HA GLU A 11 0.382 -11.342 10.546 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.585 -9.629 11.989 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.142 -10.264 10.453 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.975 -12.486 11.666 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.715 -11.642 13.012 1.00 0.00 H new ATOM 164 N THR A 12 -0.846 -10.074 8.430 1.00 0.00 N ATOM 165 CA THR A 12 -0.932 -9.457 7.108 1.00 0.00 C ATOM 166 C THR A 12 -2.139 -8.525 7.011 1.00 0.00 C ATOM 167 O THR A 12 -3.258 -8.899 7.366 1.00 0.00 O ATOM 168 CB THR A 12 -1.016 -10.537 6.023 1.00 0.00 C ATOM 169 OG1 THR A 12 0.086 -11.426 6.113 1.00 0.00 O ATOM 170 CG2 THR A 12 -1.041 -9.977 4.615 1.00 0.00 C ATOM 0 H THR A 12 -1.464 -10.874 8.566 1.00 0.00 H new ATOM 0 HA THR A 12 -0.030 -8.864 6.955 1.00 0.00 H new ATOM 0 HB THR A 12 -1.958 -11.054 6.206 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.014 -12.109 5.414 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.101 -10.796 3.899 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.908 -9.328 4.497 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.132 -9.404 4.435 1.00 0.00 H new ATOM 178 N SER A 13 -1.893 -7.305 6.529 1.00 0.00 N ATOM 179 CA SER A 13 -2.946 -6.302 6.380 1.00 0.00 C ATOM 180 C SER A 13 -2.971 -5.732 4.962 1.00 0.00 C ATOM 181 O SER A 13 -2.003 -5.868 4.209 1.00 0.00 O ATOM 182 CB SER A 13 -2.749 -5.170 7.395 1.00 0.00 C ATOM 183 OG SER A 13 -3.423 -5.452 8.610 1.00 0.00 O ATOM 0 H SER A 13 -0.969 -6.988 6.234 1.00 0.00 H new ATOM 0 HA SER A 13 -3.902 -6.790 6.568 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.685 -5.032 7.589 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.121 -4.234 6.978 1.00 0.00 H new ATOM 0 HG SER A 13 -3.281 -4.716 9.241 1.00 0.00 H new ATOM 189 N GLU A 14 -4.086 -5.091 4.606 1.00 0.00 N ATOM 190 CA GLU A 14 -4.244 -4.494 3.280 1.00 0.00 C ATOM 191 C GLU A 14 -3.884 -3.012 3.303 1.00 0.00 C ATOM 192 O GLU A 14 -4.352 -2.261 4.162 1.00 0.00 O ATOM 193 CB GLU A 14 -5.678 -4.679 2.765 1.00 0.00 C ATOM 194 CG GLU A 14 -6.754 -4.196 3.731 1.00 0.00 C ATOM 195 CD GLU A 14 -8.120 -4.062 3.083 1.00 0.00 C ATOM 196 OE1 GLU A 14 -8.526 -4.987 2.345 1.00 0.00 O ATOM 197 OE2 GLU A 14 -8.786 -3.033 3.315 1.00 0.00 O ATOM 0 H GLU A 14 -4.893 -4.972 5.219 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.561 -5.006 2.602 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.785 -4.144 1.821 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.843 -5.735 2.553 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.822 -4.892 4.567 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.458 -3.231 4.143 1.00 0.00 H new ATOM 204 N VAL A 15 -3.049 -2.599 2.353 1.00 0.00 N ATOM 205 CA VAL A 15 -2.622 -1.207 2.258 1.00 0.00 C ATOM 206 C VAL A 15 -2.807 -0.677 0.838 1.00 0.00 C ATOM 207 O VAL A 15 -2.624 -1.409 -0.135 1.00 0.00 O ATOM 208 CB VAL A 15 -1.151 -1.035 2.693 1.00 0.00 C ATOM 209 CG1 VAL A 15 -0.984 -1.401 4.161 1.00 0.00 C ATOM 210 CG2 VAL A 15 -0.222 -1.871 1.821 1.00 0.00 C ATOM 0 H VAL A 15 -2.655 -3.210 1.638 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.250 -0.630 2.937 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.879 0.013 2.565 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.059 -1.274 4.451 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.612 -0.752 4.771 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.279 -2.439 4.313 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.808 -1.731 2.149 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.491 -2.924 1.908 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.318 -1.557 0.782 1.00 0.00 H new ATOM 220 N ALA A 16 -3.174 0.596 0.727 1.00 0.00 N ATOM 221 CA ALA A 16 -3.391 1.223 -0.576 1.00 0.00 C ATOM 222 C ALA A 16 -2.078 1.724 -1.168 1.00 0.00 C ATOM 223 O ALA A 16 -1.338 2.464 -0.519 1.00 0.00 O ATOM 224 CB ALA A 16 -4.385 2.368 -0.456 1.00 0.00 C ATOM 0 H ALA A 16 -3.328 1.215 1.523 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.802 0.469 -1.248 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.535 2.824 -1.435 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.336 1.987 -0.084 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.997 3.115 0.236 1.00 0.00 H new ATOM 230 N VAL A 17 -1.790 1.307 -2.401 1.00 0.00 N ATOM 231 CA VAL A 17 -0.556 1.703 -3.080 1.00 0.00 C ATOM 232 C VAL A 17 -0.827 2.522 -4.343 1.00 0.00 C ATOM 233 O VAL A 17 -1.931 2.503 -4.890 1.00 0.00 O ATOM 234 CB VAL A 17 0.295 0.471 -3.458 1.00 0.00 C ATOM 235 CG1 VAL A 17 0.748 -0.268 -2.205 1.00 0.00 C ATOM 236 CG2 VAL A 17 -0.479 -0.457 -4.391 1.00 0.00 C ATOM 0 H VAL A 17 -2.394 0.695 -2.950 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.008 2.325 -2.372 1.00 0.00 H new ATOM 0 HB VAL A 17 1.182 0.815 -3.990 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.347 -1.133 -2.489 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.347 0.400 -1.585 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.125 -0.600 -1.643 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.140 -1.318 -4.644 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.388 -0.797 -3.894 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.743 0.080 -5.302 1.00 0.00 H new ATOM 246 N ASP A 18 0.209 3.227 -4.803 1.00 0.00 N ATOM 247 CA ASP A 18 0.119 4.046 -6.010 1.00 0.00 C ATOM 248 C ASP A 18 -0.027 3.159 -7.243 1.00 0.00 C ATOM 249 O ASP A 18 -0.805 3.459 -8.150 1.00 0.00 O ATOM 250 CB ASP A 18 1.377 4.918 -6.147 1.00 0.00 C ATOM 251 CG ASP A 18 1.264 5.969 -7.242 1.00 0.00 C ATOM 252 OD1 ASP A 18 1.063 5.593 -8.417 1.00 0.00 O ATOM 253 OD2 ASP A 18 1.392 7.170 -6.920 1.00 0.00 O ATOM 0 H ASP A 18 1.124 3.246 -4.353 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.758 4.688 -5.930 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.573 5.414 -5.196 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.234 4.277 -6.355 1.00 0.00 H new ATOM 258 N ASP A 19 0.746 2.068 -7.267 1.00 0.00 N ATOM 259 CA ASP A 19 0.737 1.126 -8.390 1.00 0.00 C ATOM 260 C ASP A 19 -0.679 0.686 -8.755 1.00 0.00 C ATOM 261 O ASP A 19 -1.013 0.599 -9.936 1.00 0.00 O ATOM 262 CB ASP A 19 1.580 -0.105 -8.043 1.00 0.00 C ATOM 263 CG ASP A 19 2.160 -0.767 -9.275 1.00 0.00 C ATOM 264 OD1 ASP A 19 3.195 -0.280 -9.780 1.00 0.00 O ATOM 265 OD2 ASP A 19 1.581 -1.773 -9.736 1.00 0.00 O ATOM 0 H ASP A 19 1.389 1.815 -6.517 1.00 0.00 H new ATOM 0 HA ASP A 19 1.161 1.640 -9.252 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.390 0.188 -7.375 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.965 -0.824 -7.502 1.00 0.00 H new ATOM 270 N ASP A 20 -1.502 0.424 -7.738 1.00 0.00 N ATOM 271 CA ASP A 20 -2.887 -0.003 -7.943 1.00 0.00 C ATOM 272 C ASP A 20 -3.602 0.878 -8.974 1.00 0.00 C ATOM 273 O ASP A 20 -4.354 0.375 -9.811 1.00 0.00 O ATOM 274 CB ASP A 20 -3.647 0.028 -6.614 1.00 0.00 C ATOM 275 CG ASP A 20 -4.648 -1.106 -6.482 1.00 0.00 C ATOM 276 OD1 ASP A 20 -5.505 -1.254 -7.380 1.00 0.00 O ATOM 277 OD2 ASP A 20 -4.578 -1.844 -5.478 1.00 0.00 O ATOM 0 H ASP A 20 -1.231 0.501 -6.758 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.868 -1.022 -8.329 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.934 -0.026 -5.792 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.169 0.980 -6.522 1.00 0.00 H new ATOM 282 N GLY A 21 -3.362 2.190 -8.908 1.00 0.00 N ATOM 283 CA GLY A 21 -3.990 3.110 -9.846 1.00 0.00 C ATOM 284 C GLY A 21 -5.466 3.335 -9.557 1.00 0.00 C ATOM 285 O GLY A 21 -6.237 3.653 -10.464 1.00 0.00 O ATOM 0 H GLY A 21 -2.746 2.630 -8.224 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.469 4.067 -9.813 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.878 2.721 -10.858 1.00 0.00 H new ATOM 289 N THR A 22 -5.863 3.165 -8.296 1.00 0.00 N ATOM 290 CA THR A 22 -7.259 3.346 -7.901 1.00 0.00 C ATOM 291 C THR A 22 -7.478 4.719 -7.267 1.00 0.00 C ATOM 292 O THR A 22 -6.539 5.501 -7.113 1.00 0.00 O ATOM 293 CB THR A 22 -7.697 2.246 -6.921 1.00 0.00 C ATOM 294 OG1 THR A 22 -6.644 1.333 -6.664 1.00 0.00 O ATOM 295 CG2 THR A 22 -8.882 1.450 -7.419 1.00 0.00 C ATOM 0 H THR A 22 -5.239 2.903 -7.533 1.00 0.00 H new ATOM 0 HA THR A 22 -7.866 3.278 -8.804 1.00 0.00 H new ATOM 0 HB THR A 22 -7.980 2.774 -6.010 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.767 0.530 -7.212 1.00 0.00 H new ATOM 0 HG21 THR A 22 -9.144 0.689 -6.684 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.731 2.117 -7.569 1.00 0.00 H new ATOM 0 HG23 THR A 22 -8.627 0.969 -8.363 1.00 0.00 H new ATOM 303 N TYR A 23 -8.730 5.002 -6.897 1.00 0.00 N ATOM 304 CA TYR A 23 -9.085 6.279 -6.270 1.00 0.00 C ATOM 305 C TYR A 23 -8.266 6.519 -5.000 1.00 0.00 C ATOM 306 O TYR A 23 -7.941 7.661 -4.673 1.00 0.00 O ATOM 307 CB TYR A 23 -10.580 6.317 -5.942 1.00 0.00 C ATOM 308 CG TYR A 23 -11.358 7.313 -6.778 1.00 0.00 C ATOM 309 CD1 TYR A 23 -11.383 7.216 -8.164 1.00 0.00 C ATOM 310 CD2 TYR A 23 -12.065 8.349 -6.180 1.00 0.00 C ATOM 311 CE1 TYR A 23 -12.089 8.122 -8.930 1.00 0.00 C ATOM 312 CE2 TYR A 23 -12.774 9.260 -6.940 1.00 0.00 C ATOM 313 CZ TYR A 23 -12.785 9.141 -8.313 1.00 0.00 C ATOM 314 OH TYR A 23 -13.487 10.049 -9.074 1.00 0.00 O ATOM 0 H TYR A 23 -9.516 4.364 -7.021 1.00 0.00 H new ATOM 0 HA TYR A 23 -8.856 7.073 -6.980 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -11.002 5.323 -6.090 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -10.706 6.563 -4.888 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -10.841 6.418 -8.650 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -12.060 8.444 -5.104 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -12.096 8.034 -10.006 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -13.317 10.061 -6.460 1.00 0.00 H new ATOM 0 HH TYR A 23 -13.922 10.701 -8.486 1.00 0.00 H new ATOM 324 N ALA A 24 -7.933 5.433 -4.294 1.00 0.00 N ATOM 325 CA ALA A 24 -7.143 5.520 -3.066 1.00 0.00 C ATOM 326 C ALA A 24 -5.804 6.212 -3.319 1.00 0.00 C ATOM 327 O ALA A 24 -5.313 6.957 -2.469 1.00 0.00 O ATOM 328 CB ALA A 24 -6.919 4.132 -2.482 1.00 0.00 C ATOM 0 H ALA A 24 -8.200 4.484 -4.554 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.702 6.119 -2.347 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.330 4.212 -1.569 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.881 3.674 -2.254 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.385 3.515 -3.205 1.00 0.00 H new ATOM 334 N ASP A 25 -5.222 5.971 -4.497 1.00 0.00 N ATOM 335 CA ASP A 25 -3.946 6.580 -4.867 1.00 0.00 C ATOM 336 C ASP A 25 -4.073 8.103 -4.952 1.00 0.00 C ATOM 337 O ASP A 25 -3.212 8.829 -4.457 1.00 0.00 O ATOM 338 CB ASP A 25 -3.454 6.018 -6.207 1.00 0.00 C ATOM 339 CG ASP A 25 -2.132 6.625 -6.647 1.00 0.00 C ATOM 340 OD1 ASP A 25 -1.306 6.955 -5.768 1.00 0.00 O ATOM 341 OD2 ASP A 25 -1.926 6.769 -7.867 1.00 0.00 O ATOM 0 H ASP A 25 -5.616 5.357 -5.210 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.218 6.337 -4.093 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.343 4.937 -6.124 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.207 6.204 -6.973 1.00 0.00 H new ATOM 346 N LEU A 26 -5.155 8.580 -5.573 1.00 0.00 N ATOM 347 CA LEU A 26 -5.389 10.017 -5.710 1.00 0.00 C ATOM 348 C LEU A 26 -5.474 10.686 -4.339 1.00 0.00 C ATOM 349 O LEU A 26 -4.852 11.723 -4.106 1.00 0.00 O ATOM 350 CB LEU A 26 -6.674 10.284 -6.499 1.00 0.00 C ATOM 351 CG LEU A 26 -6.766 11.672 -7.138 1.00 0.00 C ATOM 352 CD1 LEU A 26 -6.311 11.621 -8.590 1.00 0.00 C ATOM 353 CD2 LEU A 26 -8.186 12.214 -7.037 1.00 0.00 C ATOM 0 H LEU A 26 -5.879 7.993 -5.987 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.546 10.442 -6.256 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.763 9.533 -7.284 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.526 10.151 -5.832 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.104 12.347 -6.595 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.383 12.616 -9.029 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.277 11.278 -8.636 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.947 10.932 -9.146 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.232 13.201 -7.496 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.870 11.541 -7.554 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.473 12.288 -5.988 1.00 0.00 H new ATOM 365 N VAL A 27 -6.239 10.075 -3.434 1.00 0.00 N ATOM 366 CA VAL A 27 -6.404 10.599 -2.080 1.00 0.00 C ATOM 367 C VAL A 27 -5.091 10.501 -1.299 1.00 0.00 C ATOM 368 O VAL A 27 -4.688 11.451 -0.628 1.00 0.00 O ATOM 369 CB VAL A 27 -7.513 9.846 -1.309 1.00 0.00 C ATOM 370 CG1 VAL A 27 -7.816 10.538 0.011 1.00 0.00 C ATOM 371 CG2 VAL A 27 -8.777 9.724 -2.155 1.00 0.00 C ATOM 0 H VAL A 27 -6.755 9.214 -3.616 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.695 11.645 -2.174 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.151 8.841 -1.093 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.599 9.992 0.537 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.915 10.562 0.624 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.151 11.557 -0.181 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.542 9.191 -1.591 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.142 10.719 -2.410 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.551 9.175 -3.069 1.00 0.00 H new ATOM 381 N ARG A 28 -4.428 9.349 -1.404 1.00 0.00 N ATOM 382 CA ARG A 28 -3.155 9.121 -0.720 1.00 0.00 C ATOM 383 C ARG A 28 -2.082 10.092 -1.216 1.00 0.00 C ATOM 384 O ARG A 28 -1.238 10.541 -0.437 1.00 0.00 O ATOM 385 CB ARG A 28 -2.691 7.677 -0.928 1.00 0.00 C ATOM 386 CG ARG A 28 -1.390 7.340 -0.218 1.00 0.00 C ATOM 387 CD ARG A 28 -0.231 7.236 -1.198 1.00 0.00 C ATOM 388 NE ARG A 28 1.063 7.435 -0.545 1.00 0.00 N ATOM 389 CZ ARG A 28 2.218 7.589 -1.203 1.00 0.00 C ATOM 390 NH1 ARG A 28 2.248 7.563 -2.534 1.00 0.00 N ATOM 391 NH2 ARG A 28 3.348 7.771 -0.524 1.00 0.00 N ATOM 0 H ARG A 28 -4.753 8.557 -1.958 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.309 9.296 0.345 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.471 7.001 -0.577 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.568 7.495 -1.996 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.171 8.106 0.526 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.500 6.397 0.318 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.248 6.257 -1.676 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.356 7.978 -1.987 1.00 0.00 H new ATOM 0 HE ARG A 28 1.086 7.458 0.474 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.386 7.425 -3.061 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.133 7.681 -3.027 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.332 7.793 0.496 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.230 7.889 -1.023 1.00 0.00 H new ATOM 405 N ALA A 29 -2.117 10.407 -2.515 1.00 0.00 N ATOM 406 CA ALA A 29 -1.151 11.325 -3.124 1.00 0.00 C ATOM 407 C ALA A 29 -1.118 12.677 -2.405 1.00 0.00 C ATOM 408 O ALA A 29 -0.096 13.364 -2.417 1.00 0.00 O ATOM 409 CB ALA A 29 -1.469 11.525 -4.600 1.00 0.00 C ATOM 0 H ALA A 29 -2.808 10.037 -3.167 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.164 10.873 -3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.743 12.209 -5.039 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.422 10.566 -5.116 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.470 11.943 -4.703 1.00 0.00 H new ATOM 415 N VAL A 30 -2.235 13.052 -1.776 1.00 0.00 N ATOM 416 CA VAL A 30 -2.327 14.316 -1.049 1.00 0.00 C ATOM 417 C VAL A 30 -1.954 14.138 0.431 1.00 0.00 C ATOM 418 O VAL A 30 -2.367 14.928 1.280 1.00 0.00 O ATOM 419 CB VAL A 30 -3.744 14.924 -1.152 1.00 0.00 C ATOM 420 CG1 VAL A 30 -3.711 16.411 -0.825 1.00 0.00 C ATOM 421 CG2 VAL A 30 -4.331 14.692 -2.539 1.00 0.00 C ATOM 0 H VAL A 30 -3.089 12.495 -1.757 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.616 14.999 -1.513 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.384 14.426 -0.424 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.717 16.823 -0.902 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.338 16.552 0.189 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.054 16.924 -1.528 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.329 15.128 -2.589 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.692 15.160 -3.288 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.393 13.621 -2.734 1.00 0.00 H new ATOM 431 N ASP A 31 -1.176 13.090 0.733 1.00 0.00 N ATOM 432 CA ASP A 31 -0.754 12.804 2.102 1.00 0.00 C ATOM 433 C ASP A 31 -1.960 12.513 2.997 1.00 0.00 C ATOM 434 O ASP A 31 -2.030 12.972 4.139 1.00 0.00 O ATOM 435 CB ASP A 31 0.066 13.969 2.666 1.00 0.00 C ATOM 436 CG ASP A 31 1.343 13.502 3.337 1.00 0.00 C ATOM 437 OD1 ASP A 31 1.260 12.951 4.455 1.00 0.00 O ATOM 438 OD2 ASP A 31 2.426 13.682 2.742 1.00 0.00 O ATOM 0 H ASP A 31 -0.827 12.426 0.041 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.124 11.914 2.083 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.313 14.660 1.860 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.539 14.521 3.385 1.00 0.00 H new ATOM 443 N LEU A 32 -2.909 11.745 2.465 1.00 0.00 N ATOM 444 CA LEU A 32 -4.113 11.388 3.211 1.00 0.00 C ATOM 445 C LEU A 32 -4.234 9.868 3.339 1.00 0.00 C ATOM 446 O LEU A 32 -5.330 9.312 3.236 1.00 0.00 O ATOM 447 CB LEU A 32 -5.360 11.964 2.524 1.00 0.00 C ATOM 448 CG LEU A 32 -5.159 13.303 1.806 1.00 0.00 C ATOM 449 CD1 LEU A 32 -6.345 13.610 0.904 1.00 0.00 C ATOM 450 CD2 LEU A 32 -4.944 14.428 2.809 1.00 0.00 C ATOM 0 H LEU A 32 -2.867 11.359 1.522 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.037 11.816 4.211 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.724 11.235 1.800 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.142 12.087 3.273 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.266 13.225 1.186 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.184 14.565 0.403 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.449 12.822 0.158 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.254 13.664 1.504 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.804 15.369 2.276 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.815 14.506 3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.060 14.216 3.410 1.00 0.00 H new ATOM 462 N SER A 33 -3.100 9.202 3.562 1.00 0.00 N ATOM 463 CA SER A 33 -3.079 7.750 3.699 1.00 0.00 C ATOM 464 C SER A 33 -3.367 7.329 5.138 1.00 0.00 C ATOM 465 O SER A 33 -2.637 7.702 6.058 1.00 0.00 O ATOM 466 CB SER A 33 -1.722 7.195 3.256 1.00 0.00 C ATOM 467 OG SER A 33 -1.865 5.925 2.647 1.00 0.00 O ATOM 0 H SER A 33 -2.186 9.647 3.651 1.00 0.00 H new ATOM 0 HA SER A 33 -3.861 7.341 3.059 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.254 7.887 2.556 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.059 7.116 4.118 1.00 0.00 H new ATOM 0 HG SER A 33 -2.591 5.433 3.083 1.00 0.00 H new ATOM 473 N PRO A 34 -4.438 6.536 5.352 1.00 0.00 N ATOM 474 CA PRO A 34 -4.813 6.061 6.689 1.00 0.00 C ATOM 475 C PRO A 34 -3.867 4.975 7.212 1.00 0.00 C ATOM 476 O PRO A 34 -3.609 4.893 8.415 1.00 0.00 O ATOM 477 CB PRO A 34 -6.218 5.488 6.475 1.00 0.00 C ATOM 478 CG PRO A 34 -6.245 5.072 5.043 1.00 0.00 C ATOM 479 CD PRO A 34 -5.361 6.043 4.308 1.00 0.00 C ATOM 0 HA PRO A 34 -4.767 6.857 7.433 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -6.405 4.642 7.136 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -6.985 6.233 6.685 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -5.882 4.051 4.927 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.261 5.096 4.650 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -4.822 5.557 3.494 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.938 6.856 3.868 1.00 0.00 H new ATOM 487 N HIS A 35 -3.347 4.152 6.300 1.00 0.00 N ATOM 488 CA HIS A 35 -2.424 3.076 6.664 1.00 0.00 C ATOM 489 C HIS A 35 -1.007 3.613 6.872 1.00 0.00 C ATOM 490 O HIS A 35 -0.325 3.221 7.820 1.00 0.00 O ATOM 491 CB HIS A 35 -2.422 1.971 5.597 1.00 0.00 C ATOM 492 CG HIS A 35 -2.243 2.476 4.198 1.00 0.00 C ATOM 493 ND1 HIS A 35 -1.010 2.619 3.605 1.00 0.00 N ATOM 494 CD2 HIS A 35 -3.149 2.877 3.277 1.00 0.00 C ATOM 495 CE1 HIS A 35 -1.161 3.087 2.381 1.00 0.00 C ATOM 496 NE2 HIS A 35 -2.451 3.252 2.157 1.00 0.00 N ATOM 0 H HIS A 35 -3.550 4.210 5.302 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.770 2.648 7.605 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.624 1.264 5.822 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.361 1.421 5.656 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.222 2.898 3.400 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.365 3.299 1.682 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.862 3.602 1.292 1.00 0.00 H new ATOM 505 N GLU A 36 -0.577 4.520 5.985 1.00 0.00 N ATOM 506 CA GLU A 36 0.754 5.126 6.064 1.00 0.00 C ATOM 507 C GLU A 36 1.851 4.064 6.179 1.00 0.00 C ATOM 508 O GLU A 36 2.479 3.913 7.230 1.00 0.00 O ATOM 509 CB GLU A 36 0.818 6.092 7.250 1.00 0.00 C ATOM 510 CG GLU A 36 1.810 7.228 7.060 1.00 0.00 C ATOM 511 CD GLU A 36 1.245 8.568 7.488 1.00 0.00 C ATOM 512 OE1 GLU A 36 1.334 8.892 8.692 1.00 0.00 O ATOM 513 OE2 GLU A 36 0.712 9.291 6.622 1.00 0.00 O ATOM 0 H GLU A 36 -1.138 4.851 5.200 1.00 0.00 H new ATOM 0 HA GLU A 36 0.929 5.679 5.141 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.174 6.512 7.419 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.085 5.534 8.148 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.713 7.018 7.634 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.103 7.279 6.011 1.00 0.00 H new ATOM 520 N VAL A 37 2.077 3.328 5.091 1.00 0.00 N ATOM 521 CA VAL A 37 3.098 2.280 5.071 1.00 0.00 C ATOM 522 C VAL A 37 3.925 2.332 3.789 1.00 0.00 C ATOM 523 O VAL A 37 3.415 2.690 2.722 1.00 0.00 O ATOM 524 CB VAL A 37 2.477 0.873 5.216 1.00 0.00 C ATOM 525 CG1 VAL A 37 1.792 0.718 6.567 1.00 0.00 C ATOM 526 CG2 VAL A 37 1.496 0.596 4.082 1.00 0.00 C ATOM 0 H VAL A 37 1.568 3.437 4.214 1.00 0.00 H new ATOM 0 HA VAL A 37 3.749 2.467 5.925 1.00 0.00 H new ATOM 0 HB VAL A 37 3.283 0.141 5.158 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.363 -0.281 6.645 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.522 0.862 7.364 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.000 1.461 6.661 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.071 -0.400 4.204 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.697 1.337 4.103 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.018 0.653 3.127 1.00 0.00 H new ATOM 536 N THR A 38 5.203 1.966 3.897 1.00 0.00 N ATOM 537 CA THR A 38 6.110 1.960 2.751 1.00 0.00 C ATOM 538 C THR A 38 6.068 0.612 2.033 1.00 0.00 C ATOM 539 O THR A 38 6.063 -0.441 2.674 1.00 0.00 O ATOM 540 CB THR A 38 7.548 2.270 3.192 1.00 0.00 C ATOM 541 OG1 THR A 38 7.723 2.024 4.578 1.00 0.00 O ATOM 542 CG2 THR A 38 7.962 3.701 2.926 1.00 0.00 C ATOM 0 H THR A 38 5.634 1.668 4.772 1.00 0.00 H new ATOM 0 HA THR A 38 5.779 2.736 2.061 1.00 0.00 H new ATOM 0 HB THR A 38 8.175 1.608 2.595 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.647 2.228 4.832 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.988 3.851 3.262 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.896 3.906 1.858 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.301 4.378 3.467 1.00 0.00 H new ATOM 550 N VAL A 39 6.039 0.655 0.701 1.00 0.00 N ATOM 551 CA VAL A 39 5.993 -0.562 -0.108 1.00 0.00 C ATOM 552 C VAL A 39 7.396 -1.013 -0.518 1.00 0.00 C ATOM 553 O VAL A 39 8.215 -0.204 -0.958 1.00 0.00 O ATOM 554 CB VAL A 39 5.127 -0.370 -1.374 1.00 0.00 C ATOM 555 CG1 VAL A 39 3.713 0.042 -0.994 1.00 0.00 C ATOM 556 CG2 VAL A 39 5.750 0.653 -2.319 1.00 0.00 C ATOM 0 H VAL A 39 6.047 1.520 0.160 1.00 0.00 H new ATOM 0 HA VAL A 39 5.540 -1.334 0.514 1.00 0.00 H new ATOM 0 HB VAL A 39 5.082 -1.324 -1.899 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.117 0.173 -1.897 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.263 -0.732 -0.372 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.744 0.981 -0.441 1.00 0.00 H new ATOM 0 HG21 VAL A 39 5.118 0.766 -3.200 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.838 1.613 -1.810 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.739 0.312 -2.623 1.00 0.00 H new ATOM 566 N LEU A 40 7.664 -2.311 -0.367 1.00 0.00 N ATOM 567 CA LEU A 40 8.966 -2.876 -0.720 1.00 0.00 C ATOM 568 C LEU A 40 8.871 -3.741 -1.972 1.00 0.00 C ATOM 569 O LEU A 40 7.855 -4.396 -2.212 1.00 0.00 O ATOM 570 CB LEU A 40 9.516 -3.719 0.435 1.00 0.00 C ATOM 571 CG LEU A 40 10.402 -2.974 1.436 1.00 0.00 C ATOM 572 CD1 LEU A 40 11.602 -2.349 0.736 1.00 0.00 C ATOM 573 CD2 LEU A 40 9.603 -1.912 2.180 1.00 0.00 C ATOM 0 H LEU A 40 6.996 -2.990 -0.003 1.00 0.00 H new ATOM 0 HA LEU A 40 9.641 -2.044 -0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.675 -4.154 0.975 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.089 -4.546 0.016 1.00 0.00 H new ATOM 0 HG LEU A 40 10.770 -3.697 2.164 1.00 0.00 H new ATOM 0 HD11 LEU A 40 12.217 -1.825 1.467 1.00 0.00 H new ATOM 0 HD12 LEU A 40 12.193 -3.131 0.259 1.00 0.00 H new ATOM 0 HD13 LEU A 40 11.256 -1.643 -0.019 1.00 0.00 H new ATOM 0 HD21 LEU A 40 10.253 -1.395 2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 40 9.199 -1.194 1.466 1.00 0.00 H new ATOM 0 HD23 LEU A 40 8.784 -2.386 2.721 1.00 0.00 H new ATOM 585 N VAL A 41 9.949 -3.762 -2.749 1.00 0.00 N ATOM 586 CA VAL A 41 10.012 -4.564 -3.959 1.00 0.00 C ATOM 587 C VAL A 41 10.919 -5.763 -3.722 1.00 0.00 C ATOM 588 O VAL A 41 12.109 -5.603 -3.444 1.00 0.00 O ATOM 589 CB VAL A 41 10.536 -3.748 -5.163 1.00 0.00 C ATOM 590 CG1 VAL A 41 10.372 -4.530 -6.457 1.00 0.00 C ATOM 591 CG2 VAL A 41 9.822 -2.405 -5.252 1.00 0.00 C ATOM 0 H VAL A 41 10.796 -3.227 -2.557 1.00 0.00 H new ATOM 0 HA VAL A 41 9.001 -4.895 -4.197 1.00 0.00 H new ATOM 0 HB VAL A 41 11.599 -3.562 -5.011 1.00 0.00 H new ATOM 0 HG11 VAL A 41 10.747 -3.937 -7.291 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.934 -5.462 -6.393 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.317 -4.753 -6.616 1.00 0.00 H new ATOM 0 HG21 VAL A 41 10.205 -1.845 -6.106 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.752 -2.569 -5.376 1.00 0.00 H new ATOM 0 HG23 VAL A 41 9.998 -1.838 -4.338 1.00 0.00 H new ATOM 601 N ASP A 42 10.351 -6.960 -3.820 1.00 0.00 N ATOM 602 CA ASP A 42 11.114 -8.177 -3.598 1.00 0.00 C ATOM 603 C ASP A 42 12.200 -8.314 -4.653 1.00 0.00 C ATOM 604 O ASP A 42 11.908 -8.383 -5.846 1.00 0.00 O ATOM 605 CB ASP A 42 10.178 -9.386 -3.641 1.00 0.00 C ATOM 606 CG ASP A 42 10.915 -10.708 -3.528 1.00 0.00 C ATOM 607 OD1 ASP A 42 11.431 -11.193 -4.558 1.00 0.00 O ATOM 608 OD2 ASP A 42 10.973 -11.260 -2.409 1.00 0.00 O ATOM 0 H ASP A 42 9.369 -7.111 -4.051 1.00 0.00 H new ATOM 0 HA ASP A 42 11.588 -8.129 -2.617 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.455 -9.308 -2.829 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.613 -9.369 -4.573 1.00 0.00 H new ATOM 613 N GLY A 43 13.448 -8.360 -4.177 1.00 0.00 N ATOM 614 CA GLY A 43 14.621 -8.490 -5.038 1.00 0.00 C ATOM 615 C GLY A 43 14.413 -8.027 -6.476 1.00 0.00 C ATOM 616 O GLY A 43 14.782 -8.735 -7.415 1.00 0.00 O ATOM 0 H GLY A 43 13.671 -8.308 -3.183 1.00 0.00 H new ATOM 0 HA2 GLY A 43 15.440 -7.918 -4.602 1.00 0.00 H new ATOM 0 HA3 GLY A 43 14.932 -9.535 -5.049 1.00 0.00 H new ATOM 620 N ARG A 44 13.821 -6.844 -6.649 1.00 0.00 N ATOM 621 CA ARG A 44 13.566 -6.304 -7.981 1.00 0.00 C ATOM 622 C ARG A 44 14.001 -4.845 -8.082 1.00 0.00 C ATOM 623 O ARG A 44 13.505 -3.994 -7.340 1.00 0.00 O ATOM 624 CB ARG A 44 12.079 -6.428 -8.325 1.00 0.00 C ATOM 625 CG ARG A 44 11.802 -7.294 -9.540 1.00 0.00 C ATOM 626 CD ARG A 44 11.384 -8.699 -9.136 1.00 0.00 C ATOM 627 NE ARG A 44 12.122 -9.727 -9.867 1.00 0.00 N ATOM 628 CZ ARG A 44 11.724 -10.997 -9.978 1.00 0.00 C ATOM 629 NH1 ARG A 44 10.599 -11.408 -9.397 1.00 0.00 N ATOM 630 NH2 ARG A 44 12.458 -11.862 -10.672 1.00 0.00 N ATOM 0 H ARG A 44 13.511 -6.245 -5.884 1.00 0.00 H new ATOM 0 HA ARG A 44 14.152 -6.884 -8.694 1.00 0.00 H new ATOM 0 HB2 ARG A 44 11.550 -6.843 -7.467 1.00 0.00 H new ATOM 0 HB3 ARG A 44 11.672 -5.432 -8.500 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.016 -6.838 -10.142 1.00 0.00 H new ATOM 0 HG3 ARG A 44 12.694 -7.344 -10.164 1.00 0.00 H new ATOM 0 HD2 ARG A 44 11.545 -8.830 -8.066 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.316 -8.824 -9.315 1.00 0.00 H new ATOM 0 HE ARG A 44 12.995 -9.458 -10.320 1.00 0.00 H new ATOM 0 HH11 ARG A 44 10.032 -10.751 -8.861 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.304 -12.380 -9.488 1.00 0.00 H new ATOM 0 HH21 ARG A 44 13.322 -11.555 -11.118 1.00 0.00 H new ATOM 0 HH22 ARG A 44 12.156 -12.833 -10.758 1.00 0.00 H new ATOM 644 N PRO A 45 14.929 -4.531 -9.012 1.00 0.00 N ATOM 645 CA PRO A 45 15.417 -3.158 -9.210 1.00 0.00 C ATOM 646 C PRO A 45 14.288 -2.192 -9.568 1.00 0.00 C ATOM 647 O PRO A 45 14.132 -1.147 -8.935 1.00 0.00 O ATOM 648 CB PRO A 45 16.410 -3.283 -10.375 1.00 0.00 C ATOM 649 CG PRO A 45 16.778 -4.726 -10.415 1.00 0.00 C ATOM 650 CD PRO A 45 15.567 -5.477 -9.943 1.00 0.00 C ATOM 0 HA PRO A 45 15.865 -2.753 -8.303 1.00 0.00 H new ATOM 0 HB2 PRO A 45 15.958 -2.965 -11.315 1.00 0.00 H new ATOM 0 HB3 PRO A 45 17.287 -2.656 -10.215 1.00 0.00 H new ATOM 0 HG2 PRO A 45 17.056 -5.030 -11.424 1.00 0.00 H new ATOM 0 HG3 PRO A 45 17.636 -4.927 -9.774 1.00 0.00 H new ATOM 0 HD2 PRO A 45 14.906 -5.736 -10.770 1.00 0.00 H new ATOM 0 HD3 PRO A 45 15.839 -6.409 -9.447 1.00 0.00 H new ATOM 658 N VAL A 46 13.502 -2.558 -10.583 1.00 0.00 N ATOM 659 CA VAL A 46 12.380 -1.738 -11.038 1.00 0.00 C ATOM 660 C VAL A 46 11.278 -2.618 -11.633 1.00 0.00 C ATOM 661 O VAL A 46 11.572 -3.628 -12.278 1.00 0.00 O ATOM 662 CB VAL A 46 12.826 -0.703 -12.102 1.00 0.00 C ATOM 663 CG1 VAL A 46 11.686 0.245 -12.451 1.00 0.00 C ATOM 664 CG2 VAL A 46 14.041 0.081 -11.626 1.00 0.00 C ATOM 0 H VAL A 46 13.625 -3.424 -11.108 1.00 0.00 H new ATOM 0 HA VAL A 46 11.998 -1.205 -10.167 1.00 0.00 H new ATOM 0 HB VAL A 46 13.104 -1.252 -13.002 1.00 0.00 H new ATOM 0 HG11 VAL A 46 12.025 0.961 -13.199 1.00 0.00 H new ATOM 0 HG12 VAL A 46 10.847 -0.326 -12.849 1.00 0.00 H new ATOM 0 HG13 VAL A 46 11.370 0.779 -11.555 1.00 0.00 H new ATOM 0 HG21 VAL A 46 14.333 0.800 -12.391 1.00 0.00 H new ATOM 0 HG22 VAL A 46 13.795 0.611 -10.706 1.00 0.00 H new ATOM 0 HG23 VAL A 46 14.867 -0.606 -11.439 1.00 0.00 H new ATOM 674 N PRO A 47 9.993 -2.255 -11.431 1.00 0.00 N ATOM 675 CA PRO A 47 8.857 -3.022 -11.957 1.00 0.00 C ATOM 676 C PRO A 47 8.609 -2.755 -13.446 1.00 0.00 C ATOM 677 O PRO A 47 7.474 -2.521 -13.864 1.00 0.00 O ATOM 678 CB PRO A 47 7.664 -2.537 -11.114 1.00 0.00 C ATOM 679 CG PRO A 47 8.212 -1.543 -10.136 1.00 0.00 C ATOM 680 CD PRO A 47 9.532 -1.083 -10.680 1.00 0.00 C ATOM 0 HA PRO A 47 9.030 -4.096 -11.888 1.00 0.00 H new ATOM 0 HB2 PRO A 47 6.902 -2.080 -11.746 1.00 0.00 H new ATOM 0 HB3 PRO A 47 7.190 -3.371 -10.596 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.529 -0.702 -10.016 1.00 0.00 H new ATOM 0 HG3 PRO A 47 8.336 -1.996 -9.152 1.00 0.00 H new ATOM 0 HD2 PRO A 47 9.424 -0.208 -11.321 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.226 -0.812 -9.885 1.00 0.00 H new ATOM 688 N GLU A 48 9.678 -2.794 -14.241 1.00 0.00 N ATOM 689 CA GLU A 48 9.579 -2.562 -15.682 1.00 0.00 C ATOM 690 C GLU A 48 8.835 -3.704 -16.374 1.00 0.00 C ATOM 691 O GLU A 48 8.149 -3.487 -17.375 1.00 0.00 O ATOM 692 CB GLU A 48 10.974 -2.395 -16.291 1.00 0.00 C ATOM 693 CG GLU A 48 11.804 -1.312 -15.618 1.00 0.00 C ATOM 694 CD GLU A 48 13.111 -1.042 -16.337 1.00 0.00 C ATOM 695 OE1 GLU A 48 13.073 -0.454 -17.439 1.00 0.00 O ATOM 696 OE2 GLU A 48 14.173 -1.416 -15.797 1.00 0.00 O ATOM 0 H GLU A 48 10.624 -2.984 -13.911 1.00 0.00 H new ATOM 0 HA GLU A 48 9.012 -1.644 -15.837 1.00 0.00 H new ATOM 0 HB2 GLU A 48 11.507 -3.344 -16.225 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.873 -2.159 -17.350 1.00 0.00 H new ATOM 0 HG2 GLU A 48 11.223 -0.391 -15.572 1.00 0.00 H new ATOM 0 HG3 GLU A 48 12.014 -1.608 -14.590 1.00 0.00 H new ATOM 703 N ASP A 49 8.974 -4.917 -15.835 1.00 0.00 N ATOM 704 CA ASP A 49 8.313 -6.094 -16.400 1.00 0.00 C ATOM 705 C ASP A 49 6.940 -6.337 -15.756 1.00 0.00 C ATOM 706 O ASP A 49 6.401 -7.443 -15.838 1.00 0.00 O ATOM 707 CB ASP A 49 9.195 -7.337 -16.213 1.00 0.00 C ATOM 708 CG ASP A 49 10.634 -7.107 -16.639 1.00 0.00 C ATOM 709 OD1 ASP A 49 11.434 -6.647 -15.799 1.00 0.00 O ATOM 710 OD2 ASP A 49 10.957 -7.388 -17.812 1.00 0.00 O ATOM 0 H ASP A 49 9.539 -5.109 -15.008 1.00 0.00 H new ATOM 0 HA ASP A 49 8.162 -5.907 -17.463 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.175 -7.637 -15.165 1.00 0.00 H new ATOM 0 HB3 ASP A 49 8.778 -8.163 -16.789 1.00 0.00 H new ATOM 715 N GLN A 50 6.373 -5.306 -15.120 1.00 0.00 N ATOM 716 CA GLN A 50 5.073 -5.432 -14.471 1.00 0.00 C ATOM 717 C GLN A 50 3.959 -4.893 -15.365 1.00 0.00 C ATOM 718 O GLN A 50 3.949 -3.712 -15.715 1.00 0.00 O ATOM 719 CB GLN A 50 5.072 -4.695 -13.129 1.00 0.00 C ATOM 720 CG GLN A 50 5.909 -5.379 -12.056 1.00 0.00 C ATOM 721 CD GLN A 50 5.616 -6.865 -11.939 1.00 0.00 C ATOM 722 OE1 GLN A 50 4.555 -7.262 -11.467 1.00 0.00 O ATOM 723 NE2 GLN A 50 6.554 -7.694 -12.376 1.00 0.00 N ATOM 0 H GLN A 50 6.795 -4.381 -15.043 1.00 0.00 H new ATOM 0 HA GLN A 50 4.888 -6.491 -14.294 1.00 0.00 H new ATOM 0 HB2 GLN A 50 5.447 -3.683 -13.280 1.00 0.00 H new ATOM 0 HB3 GLN A 50 4.045 -4.605 -12.774 1.00 0.00 H new ATOM 0 HG2 GLN A 50 6.966 -5.238 -12.282 1.00 0.00 H new ATOM 0 HG3 GLN A 50 5.722 -4.900 -11.095 1.00 0.00 H new ATOM 0 HE21 GLN A 50 7.423 -7.324 -12.762 1.00 0.00 H new ATOM 0 HE22 GLN A 50 6.407 -8.702 -12.327 1.00 0.00 H new ATOM 732 N SER A 51 3.022 -5.770 -15.723 1.00 0.00 N ATOM 733 CA SER A 51 1.894 -5.390 -16.571 1.00 0.00 C ATOM 734 C SER A 51 0.562 -5.631 -15.853 1.00 0.00 C ATOM 735 O SER A 51 -0.441 -5.974 -16.484 1.00 0.00 O ATOM 736 CB SER A 51 1.932 -6.172 -17.887 1.00 0.00 C ATOM 737 OG SER A 51 3.024 -5.766 -18.693 1.00 0.00 O ATOM 0 H SER A 51 3.022 -6.749 -15.438 1.00 0.00 H new ATOM 0 HA SER A 51 1.977 -4.325 -16.788 1.00 0.00 H new ATOM 0 HB2 SER A 51 2.009 -7.239 -17.677 1.00 0.00 H new ATOM 0 HB3 SER A 51 0.999 -6.020 -18.430 1.00 0.00 H new ATOM 0 HG SER A 51 3.025 -6.282 -19.526 1.00 0.00 H new ATOM 743 N VAL A 52 0.557 -5.446 -14.530 1.00 0.00 N ATOM 744 CA VAL A 52 -0.649 -5.642 -13.730 1.00 0.00 C ATOM 745 C VAL A 52 -1.013 -4.364 -12.980 1.00 0.00 C ATOM 746 O VAL A 52 -0.140 -3.678 -12.444 1.00 0.00 O ATOM 747 CB VAL A 52 -0.477 -6.798 -12.716 1.00 0.00 C ATOM 748 CG1 VAL A 52 -1.806 -7.146 -12.059 1.00 0.00 C ATOM 749 CG2 VAL A 52 0.121 -8.026 -13.394 1.00 0.00 C ATOM 0 H VAL A 52 1.376 -5.161 -13.993 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.453 -5.901 -14.419 1.00 0.00 H new ATOM 0 HB VAL A 52 0.211 -6.465 -11.939 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.659 -7.961 -11.350 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.191 -6.273 -11.533 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.520 -7.454 -12.823 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.233 -8.827 -12.663 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -0.539 -8.357 -14.196 1.00 0.00 H new ATOM 0 HG23 VAL A 52 1.097 -7.774 -13.809 1.00 0.00 H new ATOM 759 N GLU A 53 -2.310 -4.052 -12.948 1.00 0.00 N ATOM 760 CA GLU A 53 -2.803 -2.857 -12.261 1.00 0.00 C ATOM 761 C GLU A 53 -2.406 -2.864 -10.783 1.00 0.00 C ATOM 762 O GLU A 53 -2.112 -1.817 -10.213 1.00 0.00 O ATOM 763 CB GLU A 53 -4.331 -2.739 -12.394 1.00 0.00 C ATOM 764 CG GLU A 53 -5.084 -4.038 -12.117 1.00 0.00 C ATOM 765 CD GLU A 53 -5.589 -4.715 -13.381 1.00 0.00 C ATOM 766 OE1 GLU A 53 -4.780 -4.928 -14.310 1.00 0.00 O ATOM 767 OE2 GLU A 53 -6.795 -5.040 -13.437 1.00 0.00 O ATOM 0 H GLU A 53 -3.039 -4.611 -13.391 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.341 -1.992 -12.738 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.686 -1.972 -11.706 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.572 -2.400 -13.401 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.428 -4.724 -11.582 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.929 -3.828 -11.462 1.00 0.00 H new ATOM 774 N VAL A 54 -2.399 -4.051 -10.170 1.00 0.00 N ATOM 775 CA VAL A 54 -2.033 -4.187 -8.761 1.00 0.00 C ATOM 776 C VAL A 54 -0.691 -4.909 -8.622 1.00 0.00 C ATOM 777 O VAL A 54 -0.237 -5.578 -9.554 1.00 0.00 O ATOM 778 CB VAL A 54 -3.116 -4.962 -7.974 1.00 0.00 C ATOM 779 CG1 VAL A 54 -2.904 -4.833 -6.472 1.00 0.00 C ATOM 780 CG2 VAL A 54 -4.510 -4.480 -8.354 1.00 0.00 C ATOM 0 H VAL A 54 -2.643 -4.929 -10.628 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.949 -3.183 -8.345 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.027 -6.015 -8.241 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -3.681 -5.388 -5.946 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.927 -5.236 -6.207 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -2.953 -3.782 -6.187 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.255 -5.039 -7.788 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -4.603 -3.418 -8.126 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -4.671 -4.637 -9.420 1.00 0.00 H new ATOM 790 N ASP A 55 -0.059 -4.772 -7.454 1.00 0.00 N ATOM 791 CA ASP A 55 1.230 -5.409 -7.194 1.00 0.00 C ATOM 792 C ASP A 55 1.371 -5.779 -5.718 1.00 0.00 C ATOM 793 O ASP A 55 0.885 -5.058 -4.845 1.00 0.00 O ATOM 794 CB ASP A 55 2.370 -4.476 -7.606 1.00 0.00 C ATOM 795 CG ASP A 55 3.516 -5.217 -8.261 1.00 0.00 C ATOM 796 OD1 ASP A 55 3.295 -5.818 -9.335 1.00 0.00 O ATOM 797 OD2 ASP A 55 4.633 -5.202 -7.701 1.00 0.00 O ATOM 0 H ASP A 55 -0.421 -4.224 -6.673 1.00 0.00 H new ATOM 0 HA ASP A 55 1.281 -6.324 -7.784 1.00 0.00 H new ATOM 0 HB2 ASP A 55 1.988 -3.722 -8.295 1.00 0.00 H new ATOM 0 HB3 ASP A 55 2.738 -3.947 -6.727 1.00 0.00 H new ATOM 802 N ARG A 56 2.051 -6.894 -5.446 1.00 0.00 N ATOM 803 CA ARG A 56 2.260 -7.347 -4.072 1.00 0.00 C ATOM 804 C ARG A 56 3.607 -6.857 -3.553 1.00 0.00 C ATOM 805 O ARG A 56 4.645 -7.091 -4.175 1.00 0.00 O ATOM 806 CB ARG A 56 2.191 -8.876 -3.986 1.00 0.00 C ATOM 807 CG ARG A 56 1.896 -9.393 -2.585 1.00 0.00 C ATOM 808 CD ARG A 56 1.796 -10.910 -2.557 1.00 0.00 C ATOM 809 NE ARG A 56 0.635 -11.373 -1.797 1.00 0.00 N ATOM 810 CZ ARG A 56 0.486 -12.619 -1.332 1.00 0.00 C ATOM 811 NH1 ARG A 56 1.423 -13.540 -1.551 1.00 0.00 N ATOM 812 NH2 ARG A 56 -0.605 -12.945 -0.647 1.00 0.00 N ATOM 0 H ARG A 56 2.465 -7.497 -6.157 1.00 0.00 H new ATOM 0 HA ARG A 56 1.467 -6.929 -3.452 1.00 0.00 H new ATOM 0 HB2 ARG A 56 1.420 -9.236 -4.667 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.138 -9.294 -4.327 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.682 -9.067 -1.903 1.00 0.00 H new ATOM 0 HG3 ARG A 56 0.963 -8.960 -2.226 1.00 0.00 H new ATOM 0 HD2 ARG A 56 1.734 -11.287 -3.578 1.00 0.00 H new ATOM 0 HD3 ARG A 56 2.704 -11.324 -2.119 1.00 0.00 H new ATOM 0 HE ARG A 56 -0.110 -10.702 -1.609 1.00 0.00 H new ATOM 0 HH11 ARG A 56 2.263 -13.298 -2.077 1.00 0.00 H new ATOM 0 HH12 ARG A 56 1.301 -14.487 -1.193 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.328 -12.246 -0.476 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -0.720 -13.894 -0.292 1.00 0.00 H new ATOM 826 N VAL A 57 3.576 -6.165 -2.416 1.00 0.00 N ATOM 827 CA VAL A 57 4.791 -5.617 -1.813 1.00 0.00 C ATOM 828 C VAL A 57 4.821 -5.851 -0.300 1.00 0.00 C ATOM 829 O VAL A 57 3.811 -6.216 0.303 1.00 0.00 O ATOM 830 CB VAL A 57 4.914 -4.103 -2.096 1.00 0.00 C ATOM 831 CG1 VAL A 57 5.279 -3.856 -3.555 1.00 0.00 C ATOM 832 CG2 VAL A 57 3.624 -3.378 -1.737 1.00 0.00 C ATOM 0 H VAL A 57 2.722 -5.970 -1.893 1.00 0.00 H new ATOM 0 HA VAL A 57 5.634 -6.139 -2.266 1.00 0.00 H new ATOM 0 HB VAL A 57 5.713 -3.706 -1.470 1.00 0.00 H new ATOM 0 HG11 VAL A 57 5.361 -2.784 -3.733 1.00 0.00 H new ATOM 0 HG12 VAL A 57 6.233 -4.334 -3.777 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.505 -4.273 -4.199 1.00 0.00 H new ATOM 0 HG21 VAL A 57 3.735 -2.314 -1.945 1.00 0.00 H new ATOM 0 HG22 VAL A 57 2.803 -3.780 -2.331 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.409 -3.520 -0.678 1.00 0.00 H new ATOM 842 N LYS A 58 5.989 -5.633 0.306 1.00 0.00 N ATOM 843 CA LYS A 58 6.157 -5.814 1.749 1.00 0.00 C ATOM 844 C LYS A 58 6.152 -4.464 2.463 1.00 0.00 C ATOM 845 O LYS A 58 6.698 -3.484 1.953 1.00 0.00 O ATOM 846 CB LYS A 58 7.465 -6.556 2.054 1.00 0.00 C ATOM 847 CG LYS A 58 7.749 -7.720 1.115 1.00 0.00 C ATOM 848 CD LYS A 58 6.842 -8.909 1.406 1.00 0.00 C ATOM 849 CE LYS A 58 6.468 -9.652 0.131 1.00 0.00 C ATOM 850 NZ LYS A 58 7.360 -10.820 -0.127 1.00 0.00 N ATOM 0 H LYS A 58 6.833 -5.331 -0.180 1.00 0.00 H new ATOM 0 HA LYS A 58 5.321 -6.411 2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.293 -5.849 2.001 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.429 -6.929 3.078 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.609 -7.398 0.083 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.791 -8.023 1.215 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.344 -9.591 2.092 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.937 -8.564 1.906 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.436 -9.995 0.203 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.518 -8.966 -0.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.066 -11.294 -1.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.342 -10.492 -0.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.294 -11.489 0.666 1.00 0.00 H new ATOM 864 N VAL A 59 5.532 -4.416 3.642 1.00 0.00 N ATOM 865 CA VAL A 59 5.463 -3.179 4.421 1.00 0.00 C ATOM 866 C VAL A 59 6.402 -3.233 5.621 1.00 0.00 C ATOM 867 O VAL A 59 6.495 -4.254 6.305 1.00 0.00 O ATOM 868 CB VAL A 59 4.028 -2.876 4.905 1.00 0.00 C ATOM 869 CG1 VAL A 59 3.179 -2.348 3.759 1.00 0.00 C ATOM 870 CG2 VAL A 59 3.386 -4.108 5.532 1.00 0.00 C ATOM 0 H VAL A 59 5.072 -5.215 4.077 1.00 0.00 H new ATOM 0 HA VAL A 59 5.775 -2.375 3.754 1.00 0.00 H new ATOM 0 HB VAL A 59 4.087 -2.105 5.674 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.171 -2.140 4.119 1.00 0.00 H new ATOM 0 HG12 VAL A 59 3.622 -1.431 3.370 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.134 -3.094 2.966 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.377 -3.864 5.863 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.342 -4.910 4.795 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.980 -4.432 6.387 1.00 0.00 H new ATOM 880 N LEU A 60 7.100 -2.124 5.869 1.00 0.00 N ATOM 881 CA LEU A 60 8.040 -2.040 6.983 1.00 0.00 C ATOM 882 C LEU A 60 7.575 -1.020 8.022 1.00 0.00 C ATOM 883 O LEU A 60 7.269 0.125 7.685 1.00 0.00 O ATOM 884 CB LEU A 60 9.436 -1.669 6.472 1.00 0.00 C ATOM 885 CG LEU A 60 10.594 -2.422 7.133 1.00 0.00 C ATOM 886 CD1 LEU A 60 11.906 -2.108 6.430 1.00 0.00 C ATOM 887 CD2 LEU A 60 10.684 -2.074 8.610 1.00 0.00 C ATOM 0 H LEU A 60 7.031 -1.272 5.312 1.00 0.00 H new ATOM 0 HA LEU A 60 8.082 -3.018 7.462 1.00 0.00 H new ATOM 0 HB2 LEU A 60 9.472 -1.850 5.398 1.00 0.00 H new ATOM 0 HB3 LEU A 60 9.587 -0.600 6.620 1.00 0.00 H new ATOM 0 HG LEU A 60 10.403 -3.491 7.043 1.00 0.00 H new ATOM 0 HD11 LEU A 60 12.717 -2.652 6.914 1.00 0.00 H new ATOM 0 HD12 LEU A 60 11.840 -2.409 5.385 1.00 0.00 H new ATOM 0 HD13 LEU A 60 12.102 -1.037 6.487 1.00 0.00 H new ATOM 0 HD21 LEU A 60 11.513 -2.619 9.062 1.00 0.00 H new ATOM 0 HD22 LEU A 60 10.850 -1.003 8.722 1.00 0.00 H new ATOM 0 HD23 LEU A 60 9.754 -2.351 9.106 1.00 0.00 H new ATOM 899 N ARG A 61 7.526 -1.447 9.284 1.00 0.00 N ATOM 900 CA ARG A 61 7.100 -0.577 10.378 1.00 0.00 C ATOM 901 C ARG A 61 8.299 0.076 11.070 1.00 0.00 C ATOM 902 O ARG A 61 8.363 1.302 11.183 1.00 0.00 O ATOM 903 CB ARG A 61 6.275 -1.375 11.396 1.00 0.00 C ATOM 904 CG ARG A 61 5.438 -0.506 12.321 1.00 0.00 C ATOM 905 CD ARG A 61 4.299 -1.297 12.945 1.00 0.00 C ATOM 906 NE ARG A 61 3.064 -0.516 13.019 1.00 0.00 N ATOM 907 CZ ARG A 61 1.850 -1.050 13.182 1.00 0.00 C ATOM 908 NH1 ARG A 61 1.700 -2.367 13.297 1.00 0.00 N ATOM 909 NH2 ARG A 61 0.780 -0.260 13.233 1.00 0.00 N ATOM 0 H ARG A 61 7.777 -2.392 9.573 1.00 0.00 H new ATOM 0 HA ARG A 61 6.482 0.216 9.956 1.00 0.00 H new ATOM 0 HB2 ARG A 61 5.617 -2.059 10.860 1.00 0.00 H new ATOM 0 HB3 ARG A 61 6.949 -1.986 11.997 1.00 0.00 H new ATOM 0 HG2 ARG A 61 6.071 -0.094 13.107 1.00 0.00 H new ATOM 0 HG3 ARG A 61 5.034 0.338 11.763 1.00 0.00 H new ATOM 0 HD2 ARG A 61 4.122 -2.200 12.361 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.586 -1.617 13.947 1.00 0.00 H new ATOM 0 HE ARG A 61 3.134 0.499 12.941 1.00 0.00 H new ATOM 0 HH11 ARG A 61 2.516 -2.978 13.261 1.00 0.00 H new ATOM 0 HH12 ARG A 61 0.769 -2.765 13.421 1.00 0.00 H new ATOM 0 HH21 ARG A 61 0.888 0.751 13.148 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -0.148 -0.665 13.357 1.00 0.00 H new ATOM 923 N LEU A 62 9.243 -0.747 11.536 1.00 0.00 N ATOM 924 CA LEU A 62 10.434 -0.244 12.223 1.00 0.00 C ATOM 925 C LEU A 62 11.583 -0.023 11.241 1.00 0.00 C ATOM 926 O LEU A 62 12.248 -0.973 10.821 1.00 0.00 O ATOM 927 CB LEU A 62 10.864 -1.218 13.325 1.00 0.00 C ATOM 928 CG LEU A 62 11.615 -0.584 14.502 1.00 0.00 C ATOM 929 CD1 LEU A 62 10.638 -0.123 15.575 1.00 0.00 C ATOM 930 CD2 LEU A 62 12.620 -1.570 15.082 1.00 0.00 C ATOM 0 H LEU A 62 9.205 -1.763 11.450 1.00 0.00 H new ATOM 0 HA LEU A 62 10.182 0.715 12.675 1.00 0.00 H new ATOM 0 HB2 LEU A 62 9.977 -1.721 13.710 1.00 0.00 H new ATOM 0 HB3 LEU A 62 11.498 -1.986 12.882 1.00 0.00 H new ATOM 0 HG LEU A 62 12.157 0.288 14.136 1.00 0.00 H new ATOM 0 HD11 LEU A 62 11.190 0.324 16.402 1.00 0.00 H new ATOM 0 HD12 LEU A 62 9.956 0.615 15.153 1.00 0.00 H new ATOM 0 HD13 LEU A 62 10.068 -0.978 15.939 1.00 0.00 H new ATOM 0 HD21 LEU A 62 13.145 -1.106 15.917 1.00 0.00 H new ATOM 0 HD22 LEU A 62 12.096 -2.459 15.433 1.00 0.00 H new ATOM 0 HD23 LEU A 62 13.339 -1.852 14.313 1.00 0.00 H new ATOM 942 N ILE A 63 11.813 1.240 10.881 1.00 0.00 N ATOM 943 CA ILE A 63 12.881 1.596 9.950 1.00 0.00 C ATOM 944 C ILE A 63 14.102 2.148 10.690 1.00 0.00 C ATOM 945 O ILE A 63 13.968 2.818 11.715 1.00 0.00 O ATOM 946 CB ILE A 63 12.397 2.634 8.905 1.00 0.00 C ATOM 947 CG1 ILE A 63 13.473 2.874 7.837 1.00 0.00 C ATOM 948 CG2 ILE A 63 12.013 3.944 9.581 1.00 0.00 C ATOM 949 CD1 ILE A 63 13.776 1.655 6.990 1.00 0.00 C ATOM 0 H ILE A 63 11.272 2.035 11.222 1.00 0.00 H new ATOM 0 HA ILE A 63 13.167 0.681 9.430 1.00 0.00 H new ATOM 0 HB ILE A 63 11.511 2.230 8.414 1.00 0.00 H new ATOM 0 HG12 ILE A 63 13.151 3.686 7.186 1.00 0.00 H new ATOM 0 HG13 ILE A 63 14.390 3.202 8.326 1.00 0.00 H new ATOM 0 HG21 ILE A 63 11.677 4.657 8.828 1.00 0.00 H new ATOM 0 HG22 ILE A 63 11.209 3.763 10.295 1.00 0.00 H new ATOM 0 HG23 ILE A 63 12.878 4.350 10.105 1.00 0.00 H new ATOM 0 HD11 ILE A 63 14.545 1.902 6.259 1.00 0.00 H new ATOM 0 HD12 ILE A 63 14.130 0.846 7.630 1.00 0.00 H new ATOM 0 HD13 ILE A 63 12.871 1.338 6.472 1.00 0.00 H new ATOM 961 N LYS A 64 15.290 1.864 10.155 1.00 0.00 N ATOM 962 CA LYS A 64 16.537 2.335 10.752 1.00 0.00 C ATOM 963 C LYS A 64 17.450 2.943 9.689 1.00 0.00 C ATOM 964 O LYS A 64 17.920 2.242 8.790 1.00 0.00 O ATOM 965 CB LYS A 64 17.258 1.186 11.462 1.00 0.00 C ATOM 966 CG LYS A 64 17.957 1.610 12.745 1.00 0.00 C ATOM 967 CD LYS A 64 18.887 0.522 13.263 1.00 0.00 C ATOM 968 CE LYS A 64 18.217 -0.330 14.335 1.00 0.00 C ATOM 969 NZ LYS A 64 17.679 0.491 15.457 1.00 0.00 N ATOM 0 H LYS A 64 15.413 1.309 9.308 1.00 0.00 H new ATOM 0 HA LYS A 64 16.292 3.105 11.483 1.00 0.00 H new ATOM 0 HB2 LYS A 64 16.537 0.402 11.692 1.00 0.00 H new ATOM 0 HB3 LYS A 64 17.993 0.754 10.783 1.00 0.00 H new ATOM 0 HG2 LYS A 64 18.527 2.521 12.565 1.00 0.00 H new ATOM 0 HG3 LYS A 64 17.212 1.845 13.505 1.00 0.00 H new ATOM 0 HD2 LYS A 64 19.199 -0.114 12.435 1.00 0.00 H new ATOM 0 HD3 LYS A 64 19.789 0.978 13.672 1.00 0.00 H new ATOM 0 HE2 LYS A 64 17.406 -0.903 13.886 1.00 0.00 H new ATOM 0 HE3 LYS A 64 18.937 -1.049 14.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 17.673 -0.075 16.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 18.279 1.330 15.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 16.709 0.792 15.233 1.00 0.00 H new ATOM 983 N GLY A 65 17.696 4.250 9.800 1.00 0.00 N ATOM 984 CA GLY A 65 18.550 4.935 8.842 1.00 0.00 C ATOM 985 C GLY A 65 19.716 5.645 9.505 1.00 0.00 C ATOM 986 O GLY A 65 19.529 6.379 10.478 1.00 0.00 O ATOM 0 H GLY A 65 17.318 4.845 10.537 1.00 0.00 H new ATOM 0 HA2 GLY A 65 18.932 4.213 8.120 1.00 0.00 H new ATOM 0 HA3 GLY A 65 17.957 5.660 8.285 1.00 0.00 H new ATOM 990 N GLY A 66 20.922 5.425 8.977 1.00 0.00 N ATOM 991 CA GLY A 66 22.111 6.054 9.531 1.00 0.00 C ATOM 992 C GLY A 66 23.313 5.130 9.525 1.00 0.00 C ATOM 993 O GLY A 66 23.941 4.981 8.456 1.00 0.00 O ATOM 0 H GLY A 66 21.095 4.821 8.174 1.00 0.00 H new ATOM 0 HA2 GLY A 66 22.344 6.951 8.958 1.00 0.00 H new ATOM 0 HA3 GLY A 66 21.907 6.373 10.553 1.00 0.00 H new TER 997 GLY A 66