USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=11 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 13 SER OG : rot 153:sc= 1.25 USER MOD Set 1.2: A 35 HIS : no HE2:sc= 1.05 K(o=2.3,f=-2.5) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 175:sc= 1 (180deg=0.985) USER MOD Single : A 2 ASN : amide:sc= -0.0366 K(o=-0.037,f=-0.78) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0279 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -88:sc= 0.55 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.465 X(o=-0.47,f=-0.012) 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+ -147:sc= -0.0108 (180deg=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.661 6.824 -4.827 1.00 0.00 N ATOM 2 CA MET A 1 4.093 5.872 -5.819 1.00 0.00 C ATOM 3 C MET A 1 4.058 4.447 -5.262 1.00 0.00 C ATOM 4 O MET A 1 2.985 3.868 -5.089 1.00 0.00 O ATOM 5 CB MET A 1 4.940 5.928 -7.097 1.00 0.00 C ATOM 6 CG MET A 1 4.369 5.107 -8.243 1.00 0.00 C ATOM 7 SD MET A 1 5.576 4.783 -9.543 1.00 0.00 S ATOM 8 CE MET A 1 4.635 3.697 -10.615 1.00 0.00 C ATOM 0 H1 MET A 1 4.751 7.765 -5.261 1.00 0.00 H new ATOM 0 H2 MET A 1 4.031 6.882 -4.002 1.00 0.00 H new ATOM 0 H3 MET A 1 5.599 6.491 -4.524 1.00 0.00 H new ATOM 0 HA MET A 1 3.065 6.159 -6.042 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.033 6.966 -7.416 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.946 5.572 -6.872 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.998 4.159 -7.854 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.515 5.633 -8.670 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.248 3.408 -11.469 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.340 2.805 -10.062 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.744 4.216 -10.967 1.00 0.00 H new ATOM 20 N ASN A 2 5.238 3.888 -4.983 1.00 0.00 N ATOM 21 CA ASN A 2 5.341 2.534 -4.446 1.00 0.00 C ATOM 22 C ASN A 2 5.873 2.553 -3.016 1.00 0.00 C ATOM 23 O ASN A 2 6.672 3.419 -2.652 1.00 0.00 O ATOM 24 CB ASN A 2 6.252 1.673 -5.328 1.00 0.00 C ATOM 25 CG ASN A 2 5.565 0.410 -5.814 1.00 0.00 C ATOM 26 OD1 ASN A 2 5.615 -0.630 -5.157 1.00 0.00 O ATOM 27 ND2 ASN A 2 4.918 0.493 -6.972 1.00 0.00 N ATOM 0 H ASN A 2 6.135 4.354 -5.121 1.00 0.00 H new ATOM 0 HA ASN A 2 4.341 2.101 -4.439 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.579 2.258 -6.187 1.00 0.00 H new ATOM 0 HB3 ASN A 2 7.147 1.403 -4.767 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.438 -0.325 -7.348 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.901 1.375 -7.485 1.00 0.00 H new ATOM 34 N VAL A 3 5.422 1.594 -2.211 1.00 0.00 N ATOM 35 CA VAL A 3 5.845 1.494 -0.816 1.00 0.00 C ATOM 36 C VAL A 3 6.125 0.043 -0.431 1.00 0.00 C ATOM 37 O VAL A 3 5.408 -0.870 -0.849 1.00 0.00 O ATOM 38 CB VAL A 3 4.805 2.086 0.158 1.00 0.00 C ATOM 39 CG1 VAL A 3 5.480 2.506 1.454 1.00 0.00 C ATOM 40 CG2 VAL A 3 4.073 3.267 -0.468 1.00 0.00 C ATOM 0 H VAL A 3 4.762 0.873 -2.502 1.00 0.00 H new ATOM 0 HA VAL A 3 6.761 2.079 -0.732 1.00 0.00 H new ATOM 0 HB VAL A 3 4.067 1.314 0.377 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.736 2.922 2.133 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.950 1.638 1.917 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.239 3.259 1.242 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.347 3.663 0.242 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.791 4.046 -0.725 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.557 2.938 -1.370 1.00 0.00 H new ATOM 50 N THR A 4 7.175 -0.168 0.361 1.00 0.00 N ATOM 51 CA THR A 4 7.547 -1.512 0.790 1.00 0.00 C ATOM 52 C THR A 4 6.588 -2.011 1.864 1.00 0.00 C ATOM 53 O THR A 4 6.544 -1.470 2.972 1.00 0.00 O ATOM 54 CB THR A 4 8.986 -1.537 1.321 1.00 0.00 C ATOM 55 OG1 THR A 4 9.752 -0.485 0.762 1.00 0.00 O ATOM 56 CG2 THR A 4 9.711 -2.831 1.025 1.00 0.00 C ATOM 0 H THR A 4 7.780 0.572 0.717 1.00 0.00 H new ATOM 0 HA THR A 4 7.486 -2.172 -0.075 1.00 0.00 H new ATOM 0 HB THR A 4 8.891 -1.426 2.401 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.665 -0.521 1.117 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.723 -2.782 1.428 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.177 -3.661 1.487 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.757 -2.984 -0.053 1.00 0.00 H new ATOM 64 N VAL A 5 5.815 -3.039 1.523 1.00 0.00 N ATOM 65 CA VAL A 5 4.847 -3.610 2.453 1.00 0.00 C ATOM 66 C VAL A 5 5.173 -5.069 2.764 1.00 0.00 C ATOM 67 O VAL A 5 5.421 -5.869 1.859 1.00 0.00 O ATOM 68 CB VAL A 5 3.404 -3.515 1.903 1.00 0.00 C ATOM 69 CG1 VAL A 5 2.929 -2.068 1.882 1.00 0.00 C ATOM 70 CG2 VAL A 5 3.307 -4.132 0.515 1.00 0.00 C ATOM 0 H VAL A 5 5.841 -3.493 0.610 1.00 0.00 H new ATOM 0 HA VAL A 5 4.912 -3.026 3.371 1.00 0.00 H new ATOM 0 HB VAL A 5 2.753 -4.080 2.570 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.912 -2.024 1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.947 -1.665 2.894 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.588 -1.478 1.245 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.282 -4.052 0.152 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.975 -3.604 -0.165 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.594 -5.183 0.563 1.00 0.00 H new ATOM 80 N GLU A 6 5.168 -5.411 4.051 1.00 0.00 N ATOM 81 CA GLU A 6 5.458 -6.775 4.482 1.00 0.00 C ATOM 82 C GLU A 6 4.198 -7.633 4.418 1.00 0.00 C ATOM 83 O GLU A 6 3.237 -7.395 5.151 1.00 0.00 O ATOM 84 CB GLU A 6 6.027 -6.778 5.904 1.00 0.00 C ATOM 85 CG GLU A 6 7.149 -7.789 6.111 1.00 0.00 C ATOM 86 CD GLU A 6 7.654 -7.836 7.545 1.00 0.00 C ATOM 87 OE1 GLU A 6 7.587 -6.799 8.240 1.00 0.00 O ATOM 88 OE2 GLU A 6 8.121 -8.913 7.972 1.00 0.00 O ATOM 0 H GLU A 6 4.966 -4.762 4.812 1.00 0.00 H new ATOM 0 HA GLU A 6 6.203 -7.197 3.808 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.400 -5.781 6.139 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.222 -6.992 6.608 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.795 -8.779 5.824 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.978 -7.543 5.448 1.00 0.00 H new ATOM 95 N VAL A 7 4.207 -8.630 3.535 1.00 0.00 N ATOM 96 CA VAL A 7 3.060 -9.519 3.379 1.00 0.00 C ATOM 97 C VAL A 7 3.099 -10.650 4.404 1.00 0.00 C ATOM 98 O VAL A 7 4.115 -11.323 4.560 1.00 0.00 O ATOM 99 CB VAL A 7 2.967 -10.111 1.950 1.00 0.00 C ATOM 100 CG1 VAL A 7 2.526 -9.046 0.958 1.00 0.00 C ATOM 101 CG2 VAL A 7 4.290 -10.724 1.517 1.00 0.00 C ATOM 0 H VAL A 7 4.993 -8.841 2.920 1.00 0.00 H new ATOM 0 HA VAL A 7 2.171 -8.911 3.549 1.00 0.00 H new ATOM 0 HB VAL A 7 2.220 -10.904 1.967 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.466 -9.481 -0.040 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.547 -8.663 1.246 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.248 -8.230 0.956 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.191 -11.130 0.510 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.066 -9.958 1.524 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.563 -11.524 2.206 1.00 0.00 H new ATOM 111 N VAL A 8 1.987 -10.845 5.110 1.00 0.00 N ATOM 112 CA VAL A 8 1.896 -11.890 6.133 1.00 0.00 C ATOM 113 C VAL A 8 2.149 -13.275 5.531 1.00 0.00 C ATOM 114 O VAL A 8 1.476 -13.681 4.582 1.00 0.00 O ATOM 115 CB VAL A 8 0.521 -11.886 6.840 1.00 0.00 C ATOM 116 CG1 VAL A 8 0.516 -12.858 8.013 1.00 0.00 C ATOM 117 CG2 VAL A 8 0.156 -10.482 7.306 1.00 0.00 C ATOM 0 H VAL A 8 1.136 -10.295 4.994 1.00 0.00 H new ATOM 0 HA VAL A 8 2.667 -11.670 6.871 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.230 -12.212 6.121 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.461 -12.840 8.497 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.723 -13.865 7.652 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.282 -12.565 8.731 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.815 -10.504 7.800 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.911 -10.123 8.005 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.110 -9.814 6.446 1.00 0.00 H new ATOM 127 N GLY A 9 3.133 -13.987 6.087 1.00 0.00 N ATOM 128 CA GLY A 9 3.473 -15.315 5.593 1.00 0.00 C ATOM 129 C GLY A 9 4.610 -15.285 4.582 1.00 0.00 C ATOM 130 O GLY A 9 5.609 -15.987 4.741 1.00 0.00 O ATOM 0 H GLY A 9 3.701 -13.666 6.871 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.754 -15.951 6.433 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.593 -15.765 5.133 1.00 0.00 H new ATOM 134 N GLU A 10 4.447 -14.466 3.543 1.00 0.00 N ATOM 135 CA GLU A 10 5.449 -14.322 2.484 1.00 0.00 C ATOM 136 C GLU A 10 6.499 -13.269 2.852 1.00 0.00 C ATOM 137 O GLU A 10 6.301 -12.482 3.777 1.00 0.00 O ATOM 138 CB GLU A 10 4.767 -13.950 1.161 1.00 0.00 C ATOM 139 CG GLU A 10 4.922 -15.003 0.073 1.00 0.00 C ATOM 140 CD GLU A 10 3.827 -14.924 -0.978 1.00 0.00 C ATOM 141 OE1 GLU A 10 2.638 -15.034 -0.608 1.00 0.00 O ATOM 142 OE2 GLU A 10 4.159 -14.754 -2.171 1.00 0.00 O ATOM 0 H GLU A 10 3.619 -13.885 3.411 1.00 0.00 H new ATOM 0 HA GLU A 10 5.959 -15.279 2.368 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.705 -13.784 1.344 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.180 -13.007 0.803 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.892 -14.882 -0.409 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.913 -15.994 0.528 1.00 0.00 H new ATOM 149 N GLU A 11 7.623 -13.272 2.128 1.00 0.00 N ATOM 150 CA GLU A 11 8.717 -12.319 2.372 1.00 0.00 C ATOM 151 C GLU A 11 8.248 -10.862 2.164 1.00 0.00 C ATOM 152 O GLU A 11 7.056 -10.570 2.261 1.00 0.00 O ATOM 153 CB GLU A 11 9.904 -12.645 1.452 1.00 0.00 C ATOM 154 CG GLU A 11 11.265 -12.480 2.115 1.00 0.00 C ATOM 155 CD GLU A 11 12.245 -13.569 1.720 1.00 0.00 C ATOM 156 OE1 GLU A 11 12.744 -13.532 0.574 1.00 0.00 O ATOM 157 OE2 GLU A 11 12.516 -14.457 2.555 1.00 0.00 O ATOM 0 H GLU A 11 7.802 -13.925 1.365 1.00 0.00 H new ATOM 0 HA GLU A 11 9.034 -12.415 3.410 1.00 0.00 H new ATOM 0 HB2 GLU A 11 9.805 -13.671 1.099 1.00 0.00 H new ATOM 0 HB3 GLU A 11 9.858 -12.000 0.574 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.680 -11.509 1.846 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.140 -12.485 3.198 1.00 0.00 H new ATOM 164 N THR A 12 9.180 -9.944 1.883 1.00 0.00 N ATOM 165 CA THR A 12 8.821 -8.537 1.679 1.00 0.00 C ATOM 166 C THR A 12 8.736 -8.201 0.189 1.00 0.00 C ATOM 167 O THR A 12 9.605 -8.587 -0.596 1.00 0.00 O ATOM 168 CB THR A 12 9.834 -7.605 2.363 1.00 0.00 C ATOM 169 OG1 THR A 12 10.419 -8.221 3.499 1.00 0.00 O ATOM 170 CG2 THR A 12 9.223 -6.294 2.818 1.00 0.00 C ATOM 0 H THR A 12 10.176 -10.147 1.793 1.00 0.00 H new ATOM 0 HA THR A 12 7.841 -8.383 2.130 1.00 0.00 H new ATOM 0 HB THR A 12 10.587 -7.401 1.602 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.060 -7.605 3.912 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.989 -5.681 3.293 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.816 -5.764 1.957 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.424 -6.493 3.532 1.00 0.00 H new ATOM 178 N SER A 13 7.674 -7.482 -0.188 1.00 0.00 N ATOM 179 CA SER A 13 7.450 -7.090 -1.579 1.00 0.00 C ATOM 180 C SER A 13 7.017 -5.628 -1.680 1.00 0.00 C ATOM 181 O SER A 13 6.598 -5.021 -0.692 1.00 0.00 O ATOM 182 CB SER A 13 6.391 -7.988 -2.222 1.00 0.00 C ATOM 183 OG SER A 13 6.510 -7.982 -3.634 1.00 0.00 O ATOM 0 H SER A 13 6.953 -7.159 0.457 1.00 0.00 H new ATOM 0 HA SER A 13 8.393 -7.207 -2.112 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.497 -9.007 -1.849 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.396 -7.646 -1.936 1.00 0.00 H new ATOM 0 HG SER A 13 6.161 -8.823 -3.995 1.00 0.00 H new ATOM 189 N GLU A 14 7.125 -5.070 -2.885 1.00 0.00 N ATOM 190 CA GLU A 14 6.750 -3.681 -3.126 1.00 0.00 C ATOM 191 C GLU A 14 5.340 -3.593 -3.701 1.00 0.00 C ATOM 192 O GLU A 14 5.045 -4.177 -4.746 1.00 0.00 O ATOM 193 CB GLU A 14 7.753 -3.023 -4.074 1.00 0.00 C ATOM 194 CG GLU A 14 9.196 -3.135 -3.598 1.00 0.00 C ATOM 195 CD GLU A 14 9.901 -1.793 -3.534 1.00 0.00 C ATOM 196 OE1 GLU A 14 9.936 -1.087 -4.565 1.00 0.00 O ATOM 197 OE2 GLU A 14 10.421 -1.449 -2.451 1.00 0.00 O ATOM 0 H GLU A 14 7.470 -5.561 -3.710 1.00 0.00 H new ATOM 0 HA GLU A 14 6.763 -3.150 -2.174 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.666 -3.482 -5.059 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.496 -1.970 -4.189 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.213 -3.596 -2.611 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.744 -3.797 -4.269 1.00 0.00 H new ATOM 204 N VAL A 15 4.474 -2.869 -2.998 1.00 0.00 N ATOM 205 CA VAL A 15 3.084 -2.700 -3.411 1.00 0.00 C ATOM 206 C VAL A 15 2.673 -1.228 -3.327 1.00 0.00 C ATOM 207 O VAL A 15 3.211 -0.473 -2.514 1.00 0.00 O ATOM 208 CB VAL A 15 2.143 -3.565 -2.538 1.00 0.00 C ATOM 209 CG1 VAL A 15 0.678 -3.295 -2.858 1.00 0.00 C ATOM 210 CG2 VAL A 15 2.465 -5.043 -2.719 1.00 0.00 C ATOM 0 H VAL A 15 4.713 -2.386 -2.132 1.00 0.00 H new ATOM 0 HA VAL A 15 2.997 -3.030 -4.446 1.00 0.00 H new ATOM 0 HB VAL A 15 2.309 -3.292 -1.496 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.046 -3.920 -2.226 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.452 -2.245 -2.671 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.486 -3.527 -3.906 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.796 -5.640 -2.099 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.333 -5.319 -3.765 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.497 -5.230 -2.422 1.00 0.00 H new ATOM 220 N ALA A 16 1.718 -0.824 -4.164 1.00 0.00 N ATOM 221 CA ALA A 16 1.246 0.556 -4.167 1.00 0.00 C ATOM 222 C ALA A 16 0.180 0.749 -3.095 1.00 0.00 C ATOM 223 O ALA A 16 -0.579 -0.173 -2.788 1.00 0.00 O ATOM 224 CB ALA A 16 0.700 0.936 -5.535 1.00 0.00 C ATOM 0 H ALA A 16 1.260 -1.430 -4.844 1.00 0.00 H new ATOM 0 HA ALA A 16 2.089 1.210 -3.945 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.354 1.969 -5.514 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.487 0.832 -6.282 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.132 0.279 -5.790 1.00 0.00 H new ATOM 230 N VAL A 17 0.135 1.947 -2.518 1.00 0.00 N ATOM 231 CA VAL A 17 -0.834 2.247 -1.460 1.00 0.00 C ATOM 232 C VAL A 17 -1.832 3.334 -1.873 1.00 0.00 C ATOM 233 O VAL A 17 -1.529 4.202 -2.693 1.00 0.00 O ATOM 234 CB VAL A 17 -0.136 2.679 -0.147 1.00 0.00 C ATOM 235 CG1 VAL A 17 0.585 1.501 0.496 1.00 0.00 C ATOM 236 CG2 VAL A 17 0.827 3.832 -0.392 1.00 0.00 C ATOM 0 H VAL A 17 0.752 2.722 -2.761 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.380 1.319 -1.290 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.906 3.025 0.543 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.068 1.829 1.417 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.134 0.714 0.723 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.338 1.116 -0.192 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.303 4.115 0.547 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.590 3.523 -1.107 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.279 4.685 -0.792 1.00 0.00 H new ATOM 246 N ASP A 18 -3.026 3.265 -1.282 1.00 0.00 N ATOM 247 CA ASP A 18 -4.095 4.224 -1.551 1.00 0.00 C ATOM 248 C ASP A 18 -3.825 5.541 -0.823 1.00 0.00 C ATOM 249 O ASP A 18 -3.930 6.622 -1.406 1.00 0.00 O ATOM 250 CB ASP A 18 -5.436 3.634 -1.094 1.00 0.00 C ATOM 251 CG ASP A 18 -6.623 4.510 -1.450 1.00 0.00 C ATOM 252 OD1 ASP A 18 -6.704 5.645 -0.935 1.00 0.00 O ATOM 253 OD2 ASP A 18 -7.477 4.055 -2.236 1.00 0.00 O ATOM 0 H ASP A 18 -3.277 2.544 -0.605 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.133 4.424 -2.622 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.568 2.652 -1.548 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.412 3.486 -0.014 1.00 0.00 H new ATOM 258 N ASP A 19 -3.475 5.428 0.461 1.00 0.00 N ATOM 259 CA ASP A 19 -3.183 6.587 1.308 1.00 0.00 C ATOM 260 C ASP A 19 -2.104 7.498 0.697 1.00 0.00 C ATOM 261 O ASP A 19 -2.073 8.695 0.985 1.00 0.00 O ATOM 262 CB ASP A 19 -2.751 6.115 2.701 1.00 0.00 C ATOM 263 CG ASP A 19 -2.638 7.254 3.696 1.00 0.00 C ATOM 264 OD1 ASP A 19 -3.681 7.670 4.241 1.00 0.00 O ATOM 265 OD2 ASP A 19 -1.507 7.727 3.929 1.00 0.00 O ATOM 0 H ASP A 19 -3.386 4.533 0.942 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.096 7.178 1.386 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.470 5.384 3.072 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.790 5.607 2.626 1.00 0.00 H new ATOM 270 N ASP A 20 -1.231 6.927 -0.144 1.00 0.00 N ATOM 271 CA ASP A 20 -0.157 7.685 -0.799 1.00 0.00 C ATOM 272 C ASP A 20 -0.652 9.047 -1.300 1.00 0.00 C ATOM 273 O ASP A 20 -0.034 10.076 -1.024 1.00 0.00 O ATOM 274 CB ASP A 20 0.414 6.880 -1.976 1.00 0.00 C ATOM 275 CG ASP A 20 1.907 6.614 -1.855 1.00 0.00 C ATOM 276 OD1 ASP A 20 2.397 6.445 -0.718 1.00 0.00 O ATOM 277 OD2 ASP A 20 2.585 6.564 -2.904 1.00 0.00 O ATOM 0 H ASP A 20 -1.249 5.937 -0.388 1.00 0.00 H new ATOM 0 HA ASP A 20 0.624 7.859 -0.059 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.113 5.928 -2.046 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.222 7.420 -2.903 1.00 0.00 H new ATOM 282 N GLY A 21 -1.765 9.046 -2.040 1.00 0.00 N ATOM 283 CA GLY A 21 -2.310 10.292 -2.564 1.00 0.00 C ATOM 284 C GLY A 21 -1.800 10.639 -3.954 1.00 0.00 C ATOM 285 O GLY A 21 -2.310 11.557 -4.598 1.00 0.00 O ATOM 0 H GLY A 21 -2.295 8.209 -2.284 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.397 10.221 -2.592 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.061 11.104 -1.881 1.00 0.00 H new ATOM 289 N THR A 22 -0.782 9.916 -4.399 1.00 0.00 N ATOM 290 CA THR A 22 -0.170 10.148 -5.706 1.00 0.00 C ATOM 291 C THR A 22 -0.905 9.389 -6.817 1.00 0.00 C ATOM 292 O THR A 22 -1.883 8.683 -6.562 1.00 0.00 O ATOM 293 CB THR A 22 1.309 9.728 -5.674 1.00 0.00 C ATOM 294 OG1 THR A 22 1.796 9.696 -4.341 1.00 0.00 O ATOM 295 CG2 THR A 22 2.214 10.645 -6.472 1.00 0.00 C ATOM 0 H THR A 22 -0.357 9.155 -3.870 1.00 0.00 H new ATOM 0 HA THR A 22 -0.243 11.213 -5.925 1.00 0.00 H new ATOM 0 HB THR A 22 1.334 8.737 -6.128 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.138 10.581 -4.096 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.242 10.289 -6.405 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.898 10.650 -7.515 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.153 11.656 -6.070 1.00 0.00 H new ATOM 303 N TYR A 23 -0.422 9.549 -8.055 1.00 0.00 N ATOM 304 CA TYR A 23 -1.020 8.893 -9.222 1.00 0.00 C ATOM 305 C TYR A 23 -1.077 7.377 -9.035 1.00 0.00 C ATOM 306 O TYR A 23 -1.986 6.721 -9.546 1.00 0.00 O ATOM 307 CB TYR A 23 -0.240 9.234 -10.499 1.00 0.00 C ATOM 308 CG TYR A 23 -1.120 9.422 -11.721 1.00 0.00 C ATOM 309 CD1 TYR A 23 -2.100 10.408 -11.751 1.00 0.00 C ATOM 310 CD2 TYR A 23 -0.967 8.618 -12.845 1.00 0.00 C ATOM 311 CE1 TYR A 23 -2.903 10.585 -12.863 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.766 8.790 -13.961 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.731 9.774 -13.965 1.00 0.00 C ATOM 314 OH TYR A 23 -3.528 9.945 -15.073 1.00 0.00 O ATOM 0 H TYR A 23 0.386 10.131 -8.274 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.039 9.267 -9.322 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.333 10.146 -10.331 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.478 8.439 -10.699 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.236 11.047 -10.891 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.212 7.846 -12.847 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.661 11.354 -12.868 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.634 8.156 -14.825 1.00 0.00 H new ATOM 0 HH TYR A 23 -3.276 9.294 -15.761 1.00 0.00 H new ATOM 324 N ALA A 24 -0.106 6.823 -8.301 1.00 0.00 N ATOM 325 CA ALA A 24 -0.064 5.384 -8.048 1.00 0.00 C ATOM 326 C ALA A 24 -1.372 4.898 -7.420 1.00 0.00 C ATOM 327 O ALA A 24 -1.825 3.794 -7.711 1.00 0.00 O ATOM 328 CB ALA A 24 1.112 5.032 -7.152 1.00 0.00 C ATOM 0 H ALA A 24 0.657 7.349 -7.875 1.00 0.00 H new ATOM 0 HA ALA A 24 0.063 4.880 -9.006 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.126 3.956 -6.975 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.041 5.332 -7.636 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.014 5.555 -6.201 1.00 0.00 H new ATOM 334 N ASP A 25 -1.980 5.733 -6.574 1.00 0.00 N ATOM 335 CA ASP A 25 -3.249 5.393 -5.930 1.00 0.00 C ATOM 336 C ASP A 25 -4.369 5.336 -6.969 1.00 0.00 C ATOM 337 O ASP A 25 -5.180 4.408 -6.977 1.00 0.00 O ATOM 338 CB ASP A 25 -3.587 6.436 -4.854 1.00 0.00 C ATOM 339 CG ASP A 25 -5.015 6.332 -4.340 1.00 0.00 C ATOM 340 OD1 ASP A 25 -5.539 5.203 -4.257 1.00 0.00 O ATOM 341 OD2 ASP A 25 -5.608 7.383 -4.020 1.00 0.00 O ATOM 0 H ASP A 25 -1.613 6.650 -6.319 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.153 4.414 -5.460 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.898 6.320 -4.017 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.427 7.434 -5.263 1.00 0.00 H new ATOM 346 N LEU A 26 -4.395 6.332 -7.852 1.00 0.00 N ATOM 347 CA LEU A 26 -5.405 6.402 -8.903 1.00 0.00 C ATOM 348 C LEU A 26 -5.308 5.192 -9.822 1.00 0.00 C ATOM 349 O LEU A 26 -6.311 4.532 -10.102 1.00 0.00 O ATOM 350 CB LEU A 26 -5.247 7.695 -9.712 1.00 0.00 C ATOM 351 CG LEU A 26 -6.218 7.857 -10.890 1.00 0.00 C ATOM 352 CD1 LEU A 26 -7.651 7.591 -10.450 1.00 0.00 C ATOM 353 CD2 LEU A 26 -6.093 9.249 -11.494 1.00 0.00 C ATOM 0 H LEU A 26 -3.727 7.102 -7.860 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.388 6.401 -8.432 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.374 8.543 -9.039 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.227 7.742 -10.094 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.956 7.124 -11.653 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.321 7.712 -11.301 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.731 6.574 -10.066 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.928 8.297 -9.667 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.788 9.348 -12.328 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.327 9.997 -10.736 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.074 9.401 -11.851 1.00 0.00 H new ATOM 365 N VAL A 27 -4.092 4.900 -10.276 1.00 0.00 N ATOM 366 CA VAL A 27 -3.863 3.761 -11.158 1.00 0.00 C ATOM 367 C VAL A 27 -4.060 2.441 -10.407 1.00 0.00 C ATOM 368 O VAL A 27 -4.547 1.463 -10.978 1.00 0.00 O ATOM 369 CB VAL A 27 -2.455 3.801 -11.799 1.00 0.00 C ATOM 370 CG1 VAL A 27 -1.361 3.681 -10.747 1.00 0.00 C ATOM 371 CG2 VAL A 27 -2.314 2.708 -12.851 1.00 0.00 C ATOM 0 H VAL A 27 -3.254 5.434 -10.048 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.598 3.826 -11.960 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.339 4.769 -12.287 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.385 3.713 -11.232 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.443 4.508 -10.041 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.471 2.737 -10.214 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.317 2.752 -13.290 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.462 1.734 -12.385 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.061 2.855 -13.631 1.00 0.00 H new ATOM 381 N ARG A 28 -3.692 2.428 -9.123 1.00 0.00 N ATOM 382 CA ARG A 28 -3.841 1.234 -8.289 1.00 0.00 C ATOM 383 C ARG A 28 -5.313 0.833 -8.176 1.00 0.00 C ATOM 384 O ARG A 28 -5.632 -0.356 -8.135 1.00 0.00 O ATOM 385 CB ARG A 28 -3.240 1.471 -6.896 1.00 0.00 C ATOM 386 CG ARG A 28 -3.617 0.415 -5.866 1.00 0.00 C ATOM 387 CD ARG A 28 -4.883 0.800 -5.115 1.00 0.00 C ATOM 388 NE ARG A 28 -5.214 -0.165 -4.066 1.00 0.00 N ATOM 389 CZ ARG A 28 -4.593 -0.234 -2.886 1.00 0.00 C ATOM 390 NH1 ARG A 28 -3.599 0.603 -2.594 1.00 0.00 N ATOM 391 NH2 ARG A 28 -4.967 -1.146 -1.996 1.00 0.00 N ATOM 0 H ARG A 28 -3.289 3.231 -8.639 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.299 0.416 -8.764 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.154 1.507 -6.982 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.563 2.447 -6.534 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.764 -0.544 -6.363 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.798 0.285 -5.159 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.755 1.788 -4.672 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.714 0.871 -5.817 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.968 -0.828 -4.248 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.306 1.304 -3.274 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.131 0.543 -1.690 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.726 -1.791 -2.215 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.495 -1.202 -1.094 1.00 0.00 H new ATOM 405 N ALA A 29 -6.202 1.831 -8.129 1.00 0.00 N ATOM 406 CA ALA A 29 -7.644 1.584 -8.028 1.00 0.00 C ATOM 407 C ALA A 29 -8.146 0.679 -9.158 1.00 0.00 C ATOM 408 O ALA A 29 -9.159 -0.003 -9.005 1.00 0.00 O ATOM 409 CB ALA A 29 -8.408 2.903 -8.018 1.00 0.00 C ATOM 0 H ALA A 29 -5.948 2.818 -8.159 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.826 1.063 -7.088 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -9.477 2.704 -7.943 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -8.089 3.502 -7.165 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -8.205 3.448 -8.940 1.00 0.00 H new ATOM 415 N VAL A 30 -7.428 0.662 -10.287 1.00 0.00 N ATOM 416 CA VAL A 30 -7.810 -0.181 -11.421 1.00 0.00 C ATOM 417 C VAL A 30 -7.342 -1.636 -11.218 1.00 0.00 C ATOM 418 O VAL A 30 -7.544 -2.484 -12.088 1.00 0.00 O ATOM 419 CB VAL A 30 -7.235 0.362 -12.752 1.00 0.00 C ATOM 420 CG1 VAL A 30 -7.923 -0.294 -13.942 1.00 0.00 C ATOM 421 CG2 VAL A 30 -7.378 1.877 -12.827 1.00 0.00 C ATOM 0 H VAL A 30 -6.586 1.218 -10.437 1.00 0.00 H new ATOM 0 HA VAL A 30 -8.898 -0.161 -11.475 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.174 0.116 -12.786 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.505 0.101 -14.868 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.766 -1.372 -13.904 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -8.992 -0.081 -13.907 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.967 2.235 -13.771 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.432 2.146 -12.765 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.837 2.335 -11.999 1.00 0.00 H new ATOM 431 N ASP A 31 -6.730 -1.920 -10.055 1.00 0.00 N ATOM 432 CA ASP A 31 -6.247 -3.261 -9.721 1.00 0.00 C ATOM 433 C ASP A 31 -5.345 -3.835 -10.820 1.00 0.00 C ATOM 434 O ASP A 31 -5.696 -4.817 -11.480 1.00 0.00 O ATOM 435 CB ASP A 31 -7.432 -4.190 -9.443 1.00 0.00 C ATOM 436 CG ASP A 31 -7.025 -5.460 -8.709 1.00 0.00 C ATOM 437 OD1 ASP A 31 -6.180 -5.377 -7.789 1.00 0.00 O ATOM 438 OD2 ASP A 31 -7.559 -6.535 -9.047 1.00 0.00 O ATOM 0 H ASP A 31 -6.559 -1.226 -9.327 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.638 -3.184 -8.820 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.176 -3.656 -8.851 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.908 -4.457 -10.387 1.00 0.00 H new ATOM 443 N LEU A 32 -4.178 -3.214 -11.005 1.00 0.00 N ATOM 444 CA LEU A 32 -3.219 -3.659 -12.017 1.00 0.00 C ATOM 445 C LEU A 32 -1.895 -4.095 -11.377 1.00 0.00 C ATOM 446 O LEU A 32 -0.826 -3.930 -11.971 1.00 0.00 O ATOM 447 CB LEU A 32 -2.966 -2.539 -13.034 1.00 0.00 C ATOM 448 CG LEU A 32 -3.767 -2.648 -14.333 1.00 0.00 C ATOM 449 CD1 LEU A 32 -4.716 -1.470 -14.473 1.00 0.00 C ATOM 450 CD2 LEU A 32 -2.830 -2.726 -15.530 1.00 0.00 C ATOM 0 H LEU A 32 -3.875 -2.402 -10.467 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.647 -4.521 -12.529 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.196 -1.583 -12.563 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.904 -2.526 -13.280 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.359 -3.563 -14.299 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.278 -1.564 -15.402 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.408 -1.458 -13.631 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.144 -0.542 -14.486 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.416 -2.803 -16.446 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.213 -1.828 -15.568 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.189 -3.603 -15.434 1.00 0.00 H new ATOM 462 N SER A 33 -1.967 -4.657 -10.168 1.00 0.00 N ATOM 463 CA SER A 33 -0.768 -5.116 -9.468 1.00 0.00 C ATOM 464 C SER A 33 -0.655 -6.636 -9.534 1.00 0.00 C ATOM 465 O SER A 33 -1.581 -7.346 -9.138 1.00 0.00 O ATOM 466 CB SER A 33 -0.787 -4.658 -8.005 1.00 0.00 C ATOM 467 OG SER A 33 0.509 -4.726 -7.430 1.00 0.00 O ATOM 0 H SER A 33 -2.838 -4.804 -9.657 1.00 0.00 H new ATOM 0 HA SER A 33 0.099 -4.677 -9.962 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.161 -3.636 -7.946 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.474 -5.283 -7.434 1.00 0.00 H new ATOM 0 HG SER A 33 0.469 -4.427 -6.498 1.00 0.00 H new ATOM 473 N PRO A 34 0.486 -7.160 -10.034 1.00 0.00 N ATOM 474 CA PRO A 34 0.712 -8.609 -10.144 1.00 0.00 C ATOM 475 C PRO A 34 0.509 -9.340 -8.815 1.00 0.00 C ATOM 476 O PRO A 34 0.080 -10.494 -8.794 1.00 0.00 O ATOM 477 CB PRO A 34 2.173 -8.715 -10.594 1.00 0.00 C ATOM 478 CG PRO A 34 2.465 -7.414 -11.256 1.00 0.00 C ATOM 479 CD PRO A 34 1.645 -6.386 -10.526 1.00 0.00 C ATOM 0 HA PRO A 34 0.005 -9.073 -10.832 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.836 -8.884 -9.746 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.315 -9.549 -11.281 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.528 -7.177 -11.200 1.00 0.00 H new ATOM 0 HG3 PRO A 34 2.201 -7.446 -12.313 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.204 -5.934 -9.706 1.00 0.00 H new ATOM 0 HD3 PRO A 34 1.336 -5.575 -11.186 1.00 0.00 H new ATOM 487 N HIS A 35 0.820 -8.660 -7.707 1.00 0.00 N ATOM 488 CA HIS A 35 0.671 -9.247 -6.375 1.00 0.00 C ATOM 489 C HIS A 35 -0.788 -9.224 -5.911 1.00 0.00 C ATOM 490 O HIS A 35 -1.252 -10.169 -5.271 1.00 0.00 O ATOM 491 CB HIS A 35 1.552 -8.506 -5.367 1.00 0.00 C ATOM 492 CG HIS A 35 2.878 -9.166 -5.141 1.00 0.00 C ATOM 493 ND1 HIS A 35 3.028 -10.317 -4.397 1.00 0.00 N ATOM 494 CD2 HIS A 35 4.120 -8.832 -5.565 1.00 0.00 C ATOM 495 CE1 HIS A 35 4.302 -10.661 -4.373 1.00 0.00 C ATOM 496 NE2 HIS A 35 4.989 -9.777 -5.074 1.00 0.00 N ATOM 0 H HIS A 35 1.176 -7.704 -7.708 1.00 0.00 H new ATOM 0 HA HIS A 35 0.989 -10.288 -6.435 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.716 -7.487 -5.718 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.023 -8.434 -4.417 1.00 0.00 H new ATOM 0 HD1 HIS A 35 2.272 -10.824 -3.937 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.380 -7.980 -6.176 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.714 -11.521 -3.865 1.00 0.00 H new ATOM 505 N GLU A 36 -1.504 -8.142 -6.239 1.00 0.00 N ATOM 506 CA GLU A 36 -2.909 -7.995 -5.861 1.00 0.00 C ATOM 507 C GLU A 36 -3.092 -8.122 -4.343 1.00 0.00 C ATOM 508 O GLU A 36 -3.660 -9.104 -3.856 1.00 0.00 O ATOM 509 CB GLU A 36 -3.760 -9.041 -6.593 1.00 0.00 C ATOM 510 CG GLU A 36 -4.555 -8.480 -7.761 1.00 0.00 C ATOM 511 CD GLU A 36 -5.419 -9.530 -8.432 1.00 0.00 C ATOM 512 OE1 GLU A 36 -4.855 -10.434 -9.085 1.00 0.00 O ATOM 513 OE2 GLU A 36 -6.658 -9.448 -8.305 1.00 0.00 O ATOM 0 H GLU A 36 -1.129 -7.354 -6.767 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.240 -6.998 -6.153 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -3.108 -9.835 -6.958 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.450 -9.496 -5.882 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.187 -7.665 -7.408 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -3.868 -8.056 -8.494 1.00 0.00 H new ATOM 520 N VAL A 37 -2.604 -7.124 -3.599 1.00 0.00 N ATOM 521 CA VAL A 37 -2.714 -7.132 -2.138 1.00 0.00 C ATOM 522 C VAL A 37 -3.378 -5.858 -1.613 1.00 0.00 C ATOM 523 O VAL A 37 -3.233 -4.781 -2.196 1.00 0.00 O ATOM 524 CB VAL A 37 -1.336 -7.306 -1.462 1.00 0.00 C ATOM 525 CG1 VAL A 37 -0.845 -8.737 -1.620 1.00 0.00 C ATOM 526 CG2 VAL A 37 -0.319 -6.323 -2.026 1.00 0.00 C ATOM 0 H VAL A 37 -2.132 -6.305 -3.982 1.00 0.00 H new ATOM 0 HA VAL A 37 -3.341 -7.986 -1.883 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.451 -7.093 -0.399 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.127 -8.843 -1.138 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -1.557 -9.419 -1.155 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.753 -8.975 -2.680 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.641 -6.469 -1.531 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.205 -6.492 -3.097 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.664 -5.304 -1.854 1.00 0.00 H new ATOM 536 N THR A 38 -4.112 -5.997 -0.505 1.00 0.00 N ATOM 537 CA THR A 38 -4.813 -4.869 0.109 1.00 0.00 C ATOM 538 C THR A 38 -4.011 -4.274 1.272 1.00 0.00 C ATOM 539 O THR A 38 -3.689 -4.966 2.239 1.00 0.00 O ATOM 540 CB THR A 38 -6.209 -5.307 0.583 1.00 0.00 C ATOM 541 OG1 THR A 38 -6.954 -4.198 1.060 1.00 0.00 O ATOM 542 CG2 THR A 38 -6.186 -6.356 1.681 1.00 0.00 C ATOM 0 H THR A 38 -4.235 -6.883 -0.015 1.00 0.00 H new ATOM 0 HA THR A 38 -4.923 -4.090 -0.646 1.00 0.00 H new ATOM 0 HB THR A 38 -6.675 -5.748 -0.298 1.00 0.00 H new ATOM 0 HG1 THR A 38 -7.839 -4.500 1.354 1.00 0.00 H new ATOM 0 HG21 THR A 38 -7.208 -6.612 1.961 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.674 -7.248 1.321 1.00 0.00 H new ATOM 0 HG23 THR A 38 -5.660 -5.961 2.550 1.00 0.00 H new ATOM 550 N VAL A 39 -3.701 -2.981 1.164 1.00 0.00 N ATOM 551 CA VAL A 39 -2.943 -2.271 2.194 1.00 0.00 C ATOM 552 C VAL A 39 -3.840 -1.293 2.956 1.00 0.00 C ATOM 553 O VAL A 39 -4.638 -0.572 2.352 1.00 0.00 O ATOM 554 CB VAL A 39 -1.742 -1.508 1.584 1.00 0.00 C ATOM 555 CG1 VAL A 39 -2.206 -0.443 0.596 1.00 0.00 C ATOM 556 CG2 VAL A 39 -0.881 -0.890 2.677 1.00 0.00 C ATOM 0 H VAL A 39 -3.966 -2.401 0.368 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.563 -3.020 2.889 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.135 -2.229 1.037 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.339 0.075 0.185 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -2.763 -0.915 -0.213 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.848 0.274 1.108 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.044 -0.359 2.224 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.480 -0.191 3.261 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.502 -1.676 3.330 1.00 0.00 H new ATOM 566 N LEU A 40 -3.707 -1.277 4.284 1.00 0.00 N ATOM 567 CA LEU A 40 -4.513 -0.389 5.124 1.00 0.00 C ATOM 568 C LEU A 40 -3.636 0.643 5.838 1.00 0.00 C ATOM 569 O LEU A 40 -2.685 0.282 6.528 1.00 0.00 O ATOM 570 CB LEU A 40 -5.303 -1.204 6.154 1.00 0.00 C ATOM 571 CG LEU A 40 -4.475 -2.206 6.968 1.00 0.00 C ATOM 572 CD1 LEU A 40 -4.924 -2.220 8.422 1.00 0.00 C ATOM 573 CD2 LEU A 40 -4.574 -3.599 6.361 1.00 0.00 C ATOM 0 H LEU A 40 -3.052 -1.866 4.799 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.210 0.143 4.477 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.790 -0.514 6.844 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.093 -1.747 5.635 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.432 -1.892 6.938 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -4.324 -2.938 8.981 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -4.796 -1.227 8.852 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -5.974 -2.506 8.476 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.980 -4.296 6.952 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -5.615 -3.921 6.358 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.197 -3.578 5.338 1.00 0.00 H new ATOM 585 N VAL A 41 -3.965 1.927 5.673 1.00 0.00 N ATOM 586 CA VAL A 41 -3.203 3.004 6.309 1.00 0.00 C ATOM 587 C VAL A 41 -4.091 3.839 7.231 1.00 0.00 C ATOM 588 O VAL A 41 -5.178 4.270 6.838 1.00 0.00 O ATOM 589 CB VAL A 41 -2.546 3.938 5.268 1.00 0.00 C ATOM 590 CG1 VAL A 41 -1.571 4.890 5.949 1.00 0.00 C ATOM 591 CG2 VAL A 41 -1.842 3.131 4.182 1.00 0.00 C ATOM 0 H VAL A 41 -4.751 2.245 5.106 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.419 2.522 6.894 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.331 4.528 4.794 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.117 5.541 5.202 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.105 5.495 6.681 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.793 4.316 6.451 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.387 3.810 3.461 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.068 2.510 4.634 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.567 2.495 3.674 1.00 0.00 H new ATOM 601 N ASP A 42 -3.621 4.064 8.458 1.00 0.00 N ATOM 602 CA ASP A 42 -4.367 4.848 9.439 1.00 0.00 C ATOM 603 C ASP A 42 -4.167 6.350 9.219 1.00 0.00 C ATOM 604 O ASP A 42 -3.038 6.843 9.218 1.00 0.00 O ATOM 605 CB ASP A 42 -3.958 4.447 10.862 1.00 0.00 C ATOM 606 CG ASP A 42 -2.512 4.778 11.195 1.00 0.00 C ATOM 607 OD1 ASP A 42 -1.606 4.255 10.508 1.00 0.00 O ATOM 608 OD2 ASP A 42 -2.287 5.551 12.151 1.00 0.00 O ATOM 0 H ASP A 42 -2.725 3.713 8.796 1.00 0.00 H new ATOM 0 HA ASP A 42 -5.428 4.634 9.308 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -4.611 4.951 11.575 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.115 3.376 10.988 1.00 0.00 H new ATOM 613 N GLY A 43 -5.277 7.068 9.031 1.00 0.00 N ATOM 614 CA GLY A 43 -5.213 8.505 8.811 1.00 0.00 C ATOM 615 C GLY A 43 -5.150 9.288 10.111 1.00 0.00 C ATOM 616 O GLY A 43 -6.138 9.903 10.518 1.00 0.00 O ATOM 0 H GLY A 43 -6.219 6.678 9.027 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.336 8.739 8.207 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.087 8.822 8.241 1.00 0.00 H new ATOM 620 N ARG A 44 -3.986 9.259 10.763 1.00 0.00 N ATOM 621 CA ARG A 44 -3.789 9.966 12.029 1.00 0.00 C ATOM 622 C ARG A 44 -2.617 10.946 11.932 1.00 0.00 C ATOM 623 O ARG A 44 -1.738 10.789 11.084 1.00 0.00 O ATOM 624 CB ARG A 44 -3.547 8.965 13.167 1.00 0.00 C ATOM 625 CG ARG A 44 -4.657 7.935 13.331 1.00 0.00 C ATOM 626 CD ARG A 44 -6.007 8.597 13.566 1.00 0.00 C ATOM 627 NE ARG A 44 -6.931 7.725 14.291 1.00 0.00 N ATOM 628 CZ ARG A 44 -8.052 8.148 14.887 1.00 0.00 C ATOM 629 NH1 ARG A 44 -8.401 9.433 14.844 1.00 0.00 N ATOM 630 NH2 ARG A 44 -8.829 7.281 15.526 1.00 0.00 N ATOM 0 H ARG A 44 -3.164 8.752 10.434 1.00 0.00 H new ATOM 0 HA ARG A 44 -4.694 10.534 12.244 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -2.606 8.445 12.986 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.433 9.514 14.102 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -4.708 7.310 12.440 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -4.423 7.278 14.168 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -5.864 9.520 14.128 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.447 8.872 12.607 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.707 6.731 14.346 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.812 10.105 14.353 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -9.258 9.744 15.302 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -8.571 6.295 15.562 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -9.684 7.601 15.981 1.00 0.00 H new ATOM 644 N PRO A 45 -2.596 11.981 12.803 1.00 0.00 N ATOM 645 CA PRO A 45 -1.533 13.000 12.813 1.00 0.00 C ATOM 646 C PRO A 45 -0.130 12.396 12.923 1.00 0.00 C ATOM 647 O PRO A 45 0.265 11.914 13.987 1.00 0.00 O ATOM 648 CB PRO A 45 -1.854 13.840 14.055 1.00 0.00 C ATOM 649 CG PRO A 45 -3.313 13.645 14.283 1.00 0.00 C ATOM 650 CD PRO A 45 -3.615 12.241 13.840 1.00 0.00 C ATOM 0 HA PRO A 45 -1.517 13.571 11.885 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.272 13.511 14.916 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.616 14.891 13.893 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -3.566 13.786 15.334 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.897 14.368 13.714 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -3.537 11.534 14.666 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -4.626 12.155 13.441 1.00 0.00 H new ATOM 658 N VAL A 46 0.616 12.424 11.814 1.00 0.00 N ATOM 659 CA VAL A 46 1.976 11.877 11.784 1.00 0.00 C ATOM 660 C VAL A 46 2.888 12.688 10.859 1.00 0.00 C ATOM 661 O VAL A 46 2.441 13.211 9.835 1.00 0.00 O ATOM 662 CB VAL A 46 1.991 10.399 11.324 1.00 0.00 C ATOM 663 CG1 VAL A 46 1.406 9.489 12.396 1.00 0.00 C ATOM 664 CG2 VAL A 46 1.239 10.234 10.010 1.00 0.00 C ATOM 0 H VAL A 46 0.302 12.819 10.927 1.00 0.00 H new ATOM 0 HA VAL A 46 2.350 11.937 12.806 1.00 0.00 H new ATOM 0 HB VAL A 46 3.029 10.108 11.162 1.00 0.00 H new ATOM 0 HG11 VAL A 46 1.428 8.456 12.048 1.00 0.00 H new ATOM 0 HG12 VAL A 46 1.995 9.577 13.309 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.376 9.782 12.599 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.263 9.187 9.706 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.204 10.551 10.141 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.711 10.846 9.241 1.00 0.00 H new ATOM 674 N PRO A 47 4.190 12.789 11.203 1.00 0.00 N ATOM 675 CA PRO A 47 5.173 13.525 10.394 1.00 0.00 C ATOM 676 C PRO A 47 5.548 12.794 9.102 1.00 0.00 C ATOM 677 O PRO A 47 6.196 13.370 8.227 1.00 0.00 O ATOM 678 CB PRO A 47 6.386 13.619 11.319 1.00 0.00 C ATOM 679 CG PRO A 47 6.285 12.406 12.174 1.00 0.00 C ATOM 680 CD PRO A 47 4.813 12.184 12.398 1.00 0.00 C ATOM 0 HA PRO A 47 4.784 14.489 10.066 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.318 13.632 10.754 1.00 0.00 H new ATOM 0 HB3 PRO A 47 6.362 14.531 11.916 1.00 0.00 H new ATOM 0 HG2 PRO A 47 6.741 11.544 11.686 1.00 0.00 H new ATOM 0 HG3 PRO A 47 6.807 12.550 13.120 1.00 0.00 H new ATOM 0 HD2 PRO A 47 4.575 11.124 12.482 1.00 0.00 H new ATOM 0 HD3 PRO A 47 4.470 12.662 13.316 1.00 0.00 H new ATOM 688 N GLU A 48 5.135 11.527 8.986 1.00 0.00 N ATOM 689 CA GLU A 48 5.422 10.721 7.799 1.00 0.00 C ATOM 690 C GLU A 48 4.826 11.360 6.536 1.00 0.00 C ATOM 691 O GLU A 48 5.278 11.084 5.423 1.00 0.00 O ATOM 692 CB GLU A 48 4.875 9.299 7.989 1.00 0.00 C ATOM 693 CG GLU A 48 5.196 8.350 6.843 1.00 0.00 C ATOM 694 CD GLU A 48 6.619 7.818 6.887 1.00 0.00 C ATOM 695 OE1 GLU A 48 7.546 8.607 7.171 1.00 0.00 O ATOM 696 OE2 GLU A 48 6.807 6.609 6.632 1.00 0.00 O ATOM 0 H GLU A 48 4.599 11.038 9.703 1.00 0.00 H new ATOM 0 HA GLU A 48 6.503 10.674 7.670 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.280 8.886 8.913 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.793 9.351 8.111 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.500 7.511 6.869 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.037 8.867 5.897 1.00 0.00 H new ATOM 703 N ASP A 49 3.820 12.225 6.714 1.00 0.00 N ATOM 704 CA ASP A 49 3.175 12.905 5.587 1.00 0.00 C ATOM 705 C ASP A 49 3.940 14.171 5.169 1.00 0.00 C ATOM 706 O ASP A 49 3.386 15.042 4.493 1.00 0.00 O ATOM 707 CB ASP A 49 1.730 13.271 5.943 1.00 0.00 C ATOM 708 CG ASP A 49 0.822 12.059 6.019 1.00 0.00 C ATOM 709 OD1 ASP A 49 0.804 11.397 7.077 1.00 0.00 O ATOM 710 OD2 ASP A 49 0.125 11.775 5.022 1.00 0.00 O ATOM 0 H ASP A 49 3.436 12.470 7.627 1.00 0.00 H new ATOM 0 HA ASP A 49 3.181 12.213 4.744 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.717 13.791 6.901 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.341 13.965 5.198 1.00 0.00 H new ATOM 715 N GLN A 50 5.214 14.269 5.563 1.00 0.00 N ATOM 716 CA GLN A 50 6.041 15.424 5.219 1.00 0.00 C ATOM 717 C GLN A 50 7.163 15.016 4.268 1.00 0.00 C ATOM 718 O GLN A 50 7.157 15.389 3.094 1.00 0.00 O ATOM 719 CB GLN A 50 6.630 16.060 6.483 1.00 0.00 C ATOM 720 CG GLN A 50 5.734 17.112 7.117 1.00 0.00 C ATOM 721 CD GLN A 50 6.131 17.432 8.546 1.00 0.00 C ATOM 722 OE1 GLN A 50 7.095 18.159 8.787 1.00 0.00 O ATOM 723 NE2 GLN A 50 5.388 16.889 9.505 1.00 0.00 N ATOM 0 H GLN A 50 5.692 13.561 6.120 1.00 0.00 H new ATOM 0 HA GLN A 50 5.409 16.158 4.720 1.00 0.00 H new ATOM 0 HB2 GLN A 50 6.827 15.276 7.214 1.00 0.00 H new ATOM 0 HB3 GLN A 50 7.589 16.515 6.236 1.00 0.00 H new ATOM 0 HG2 GLN A 50 5.772 18.024 6.520 1.00 0.00 H new ATOM 0 HG3 GLN A 50 4.702 16.763 7.100 1.00 0.00 H new ATOM 0 HE21 GLN A 50 4.598 16.292 9.261 1.00 0.00 H new ATOM 0 HE22 GLN A 50 5.608 17.069 10.484 1.00 0.00 H new ATOM 732 N SER A 51 8.122 14.242 4.779 1.00 0.00 N ATOM 733 CA SER A 51 9.245 13.777 3.971 1.00 0.00 C ATOM 734 C SER A 51 8.864 12.500 3.224 1.00 0.00 C ATOM 735 O SER A 51 8.884 11.408 3.795 1.00 0.00 O ATOM 736 CB SER A 51 10.475 13.533 4.853 1.00 0.00 C ATOM 737 OG SER A 51 11.223 14.725 5.026 1.00 0.00 O ATOM 0 H SER A 51 8.141 13.925 5.748 1.00 0.00 H new ATOM 0 HA SER A 51 9.492 14.548 3.241 1.00 0.00 H new ATOM 0 HB2 SER A 51 10.160 13.153 5.825 1.00 0.00 H new ATOM 0 HB3 SER A 51 11.105 12.767 4.400 1.00 0.00 H new ATOM 0 HG SER A 51 12.001 14.543 5.593 1.00 0.00 H new ATOM 743 N VAL A 52 8.497 12.657 1.948 1.00 0.00 N ATOM 744 CA VAL A 52 8.084 11.536 1.104 1.00 0.00 C ATOM 745 C VAL A 52 6.724 10.999 1.553 1.00 0.00 C ATOM 746 O VAL A 52 6.616 10.329 2.582 1.00 0.00 O ATOM 747 CB VAL A 52 9.122 10.386 1.094 1.00 0.00 C ATOM 748 CG1 VAL A 52 8.789 9.383 -0.004 1.00 0.00 C ATOM 749 CG2 VAL A 52 10.534 10.932 0.910 1.00 0.00 C ATOM 0 H VAL A 52 8.478 13.561 1.475 1.00 0.00 H new ATOM 0 HA VAL A 52 8.010 11.921 0.087 1.00 0.00 H new ATOM 0 HB VAL A 52 9.079 9.876 2.056 1.00 0.00 H new ATOM 0 HG11 VAL A 52 9.527 8.580 0.000 1.00 0.00 H new ATOM 0 HG12 VAL A 52 7.798 8.966 0.173 1.00 0.00 H new ATOM 0 HG13 VAL A 52 8.804 9.884 -0.972 1.00 0.00 H new ATOM 0 HG21 VAL A 52 11.246 10.106 0.906 1.00 0.00 H new ATOM 0 HG22 VAL A 52 10.596 11.469 -0.037 1.00 0.00 H new ATOM 0 HG23 VAL A 52 10.771 11.611 1.729 1.00 0.00 H new ATOM 759 N GLU A 53 5.687 11.317 0.777 1.00 0.00 N ATOM 760 CA GLU A 53 4.322 10.886 1.089 1.00 0.00 C ATOM 761 C GLU A 53 4.166 9.372 0.912 1.00 0.00 C ATOM 762 O GLU A 53 3.642 8.904 -0.101 1.00 0.00 O ATOM 763 CB GLU A 53 3.304 11.639 0.213 1.00 0.00 C ATOM 764 CG GLU A 53 3.693 11.728 -1.261 1.00 0.00 C ATOM 765 CD GLU A 53 2.589 12.287 -2.148 1.00 0.00 C ATOM 766 OE1 GLU A 53 1.530 12.689 -1.620 1.00 0.00 O ATOM 767 OE2 GLU A 53 2.790 12.328 -3.380 1.00 0.00 O ATOM 0 H GLU A 53 5.766 11.873 -0.075 1.00 0.00 H new ATOM 0 HA GLU A 53 4.125 11.125 2.134 1.00 0.00 H new ATOM 0 HB2 GLU A 53 2.336 11.144 0.293 1.00 0.00 H new ATOM 0 HB3 GLU A 53 3.179 12.648 0.606 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.579 12.356 -1.358 1.00 0.00 H new ATOM 0 HG3 GLU A 53 3.966 10.735 -1.617 1.00 0.00 H new ATOM 774 N VAL A 54 4.630 8.614 1.911 1.00 0.00 N ATOM 775 CA VAL A 54 4.552 7.151 1.883 1.00 0.00 C ATOM 776 C VAL A 54 4.450 6.574 3.296 1.00 0.00 C ATOM 777 O VAL A 54 4.785 7.242 4.272 1.00 0.00 O ATOM 778 CB VAL A 54 5.789 6.529 1.197 1.00 0.00 C ATOM 779 CG1 VAL A 54 5.781 6.806 -0.299 1.00 0.00 C ATOM 780 CG2 VAL A 54 7.071 7.044 1.841 1.00 0.00 C ATOM 0 H VAL A 54 5.065 8.992 2.752 1.00 0.00 H new ATOM 0 HA VAL A 54 3.656 6.902 1.315 1.00 0.00 H new ATOM 0 HB VAL A 54 5.748 5.448 1.334 1.00 0.00 H new ATOM 0 HG11 VAL A 54 6.662 6.357 -0.757 1.00 0.00 H new ATOM 0 HG12 VAL A 54 4.883 6.377 -0.744 1.00 0.00 H new ATOM 0 HG13 VAL A 54 5.792 7.882 -0.470 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.932 6.596 1.346 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.118 8.128 1.741 1.00 0.00 H new ATOM 0 HG23 VAL A 54 7.080 6.777 2.898 1.00 0.00 H new ATOM 790 N ASP A 55 4.004 5.321 3.387 1.00 0.00 N ATOM 791 CA ASP A 55 3.870 4.633 4.672 1.00 0.00 C ATOM 792 C ASP A 55 4.087 3.130 4.500 1.00 0.00 C ATOM 793 O ASP A 55 3.631 2.544 3.518 1.00 0.00 O ATOM 794 CB ASP A 55 2.485 4.893 5.279 1.00 0.00 C ATOM 795 CG ASP A 55 2.504 5.982 6.335 1.00 0.00 C ATOM 796 OD1 ASP A 55 2.898 5.688 7.484 1.00 0.00 O ATOM 797 OD2 ASP A 55 2.125 7.128 6.013 1.00 0.00 O ATOM 0 H ASP A 55 3.728 4.759 2.582 1.00 0.00 H new ATOM 0 HA ASP A 55 4.630 5.024 5.348 1.00 0.00 H new ATOM 0 HB2 ASP A 55 1.792 5.174 4.486 1.00 0.00 H new ATOM 0 HB3 ASP A 55 2.107 3.971 5.721 1.00 0.00 H new ATOM 802 N ARG A 56 4.765 2.500 5.463 1.00 0.00 N ATOM 803 CA ARG A 56 5.010 1.060 5.388 1.00 0.00 C ATOM 804 C ARG A 56 3.916 0.317 6.148 1.00 0.00 C ATOM 805 O ARG A 56 3.671 0.580 7.327 1.00 0.00 O ATOM 806 CB ARG A 56 6.385 0.705 5.976 1.00 0.00 C ATOM 807 CG ARG A 56 6.579 -0.788 6.229 1.00 0.00 C ATOM 808 CD ARG A 56 7.895 -1.074 6.940 1.00 0.00 C ATOM 809 NE ARG A 56 9.015 -1.210 6.005 1.00 0.00 N ATOM 810 CZ ARG A 56 9.286 -2.322 5.312 1.00 0.00 C ATOM 811 NH1 ARG A 56 8.511 -3.400 5.425 1.00 0.00 N ATOM 812 NH2 ARG A 56 10.339 -2.355 4.501 1.00 0.00 N ATOM 0 H ARG A 56 5.148 2.957 6.291 1.00 0.00 H new ATOM 0 HA ARG A 56 4.999 0.760 4.340 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.162 1.053 5.295 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.519 1.244 6.914 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.752 -1.166 6.830 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.554 -1.324 5.280 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.108 -0.269 7.643 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.799 -1.990 7.523 1.00 0.00 H new ATOM 0 HE ARG A 56 9.628 -0.405 5.874 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.701 -3.383 6.045 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.728 -4.242 4.892 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.937 -1.534 4.409 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.548 -3.201 3.971 1.00 0.00 H new ATOM 826 N VAL A 57 3.251 -0.600 5.451 1.00 0.00 N ATOM 827 CA VAL A 57 2.162 -1.380 6.032 1.00 0.00 C ATOM 828 C VAL A 57 2.244 -2.849 5.620 1.00 0.00 C ATOM 829 O VAL A 57 3.001 -3.210 4.721 1.00 0.00 O ATOM 830 CB VAL A 57 0.775 -0.827 5.629 1.00 0.00 C ATOM 831 CG1 VAL A 57 -0.214 -0.985 6.773 1.00 0.00 C ATOM 832 CG2 VAL A 57 0.864 0.632 5.197 1.00 0.00 C ATOM 0 H VAL A 57 3.449 -0.822 4.475 1.00 0.00 H new ATOM 0 HA VAL A 57 2.275 -1.299 7.113 1.00 0.00 H new ATOM 0 HB VAL A 57 0.419 -1.406 4.777 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.185 -0.591 6.472 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.314 -2.041 7.025 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.146 -0.437 7.644 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.127 0.991 4.920 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.250 1.232 6.021 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.533 0.718 4.341 1.00 0.00 H new ATOM 842 N LYS A 58 1.447 -3.688 6.275 1.00 0.00 N ATOM 843 CA LYS A 58 1.409 -5.115 5.968 1.00 0.00 C ATOM 844 C LYS A 58 0.177 -5.437 5.125 1.00 0.00 C ATOM 845 O LYS A 58 -0.893 -4.862 5.335 1.00 0.00 O ATOM 846 CB LYS A 58 1.400 -5.948 7.253 1.00 0.00 C ATOM 847 CG LYS A 58 0.551 -5.350 8.368 1.00 0.00 C ATOM 848 CD LYS A 58 0.645 -6.174 9.642 1.00 0.00 C ATOM 849 CE LYS A 58 2.033 -6.084 10.261 1.00 0.00 C ATOM 850 NZ LYS A 58 2.226 -7.081 11.351 1.00 0.00 N ATOM 0 H LYS A 58 0.816 -3.403 7.025 1.00 0.00 H new ATOM 0 HA LYS A 58 2.305 -5.368 5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 58 1.031 -6.948 7.024 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.424 -6.060 7.609 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.878 -4.330 8.568 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.489 -5.294 8.045 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.098 -5.824 10.359 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.410 -7.215 9.422 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.785 -6.242 9.488 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.189 -5.080 10.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.184 -6.985 11.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.525 -6.915 12.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.103 -8.041 10.969 1.00 0.00 H new ATOM 864 N VAL A 59 0.336 -6.344 4.162 1.00 0.00 N ATOM 865 CA VAL A 59 -0.768 -6.719 3.279 1.00 0.00 C ATOM 866 C VAL A 59 -0.868 -8.234 3.099 1.00 0.00 C ATOM 867 O VAL A 59 0.143 -8.928 3.000 1.00 0.00 O ATOM 868 CB VAL A 59 -0.626 -6.056 1.889 1.00 0.00 C ATOM 869 CG1 VAL A 59 -0.672 -4.541 2.004 1.00 0.00 C ATOM 870 CG2 VAL A 59 0.658 -6.499 1.201 1.00 0.00 C ATOM 0 H VAL A 59 1.213 -6.830 3.974 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.679 -6.363 3.760 1.00 0.00 H new ATOM 0 HB VAL A 59 -1.469 -6.380 1.278 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.570 -4.098 1.013 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -1.623 -4.238 2.441 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.145 -4.199 2.640 1.00 0.00 H new ATOM 0 HG21 VAL A 59 0.733 -6.018 0.226 1.00 0.00 H new ATOM 0 HG22 VAL A 59 1.515 -6.215 1.812 1.00 0.00 H new ATOM 0 HG23 VAL A 59 0.647 -7.581 1.072 1.00 0.00 H new ATOM 880 N LEU A 60 -2.100 -8.737 3.043 1.00 0.00 N ATOM 881 CA LEU A 60 -2.341 -10.166 2.855 1.00 0.00 C ATOM 882 C LEU A 60 -2.615 -10.466 1.380 1.00 0.00 C ATOM 883 O LEU A 60 -3.303 -9.698 0.706 1.00 0.00 O ATOM 884 CB LEU A 60 -3.521 -10.633 3.715 1.00 0.00 C ATOM 885 CG LEU A 60 -3.145 -11.166 5.103 1.00 0.00 C ATOM 886 CD1 LEU A 60 -3.733 -10.283 6.195 1.00 0.00 C ATOM 887 CD2 LEU A 60 -3.615 -12.605 5.272 1.00 0.00 C ATOM 0 H LEU A 60 -2.947 -8.175 3.125 1.00 0.00 H new ATOM 0 HA LEU A 60 -1.449 -10.709 3.167 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.213 -9.800 3.838 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.056 -11.414 3.176 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.059 -11.146 5.192 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -3.455 -10.678 7.172 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.347 -9.269 6.090 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.819 -10.268 6.106 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -3.338 -12.964 6.263 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -4.698 -12.650 5.159 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.145 -13.233 4.515 1.00 0.00 H new ATOM 899 N ARG A 61 -2.065 -11.579 0.884 1.00 0.00 N ATOM 900 CA ARG A 61 -2.246 -11.977 -0.517 1.00 0.00 C ATOM 901 C ARG A 61 -3.726 -11.970 -0.912 1.00 0.00 C ATOM 902 O ARG A 61 -4.587 -12.374 -0.127 1.00 0.00 O ATOM 903 CB ARG A 61 -1.646 -13.368 -0.760 1.00 0.00 C ATOM 904 CG ARG A 61 -1.692 -13.813 -2.215 1.00 0.00 C ATOM 905 CD ARG A 61 -1.733 -15.329 -2.337 1.00 0.00 C ATOM 906 NE ARG A 61 -1.558 -15.774 -3.722 1.00 0.00 N ATOM 907 CZ ARG A 61 -1.711 -17.039 -4.129 1.00 0.00 C ATOM 908 NH1 ARG A 61 -2.047 -17.993 -3.264 1.00 0.00 N ATOM 909 NH2 ARG A 61 -1.527 -17.350 -5.409 1.00 0.00 N ATOM 0 H ARG A 61 -1.491 -12.220 1.431 1.00 0.00 H new ATOM 0 HA ARG A 61 -1.725 -11.249 -1.138 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -0.610 -13.370 -0.422 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -2.182 -14.096 -0.150 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.570 -13.385 -2.699 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -0.818 -13.429 -2.741 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -0.951 -15.764 -1.715 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -2.685 -15.698 -1.956 1.00 0.00 H new ATOM 0 HE ARG A 61 -1.303 -15.075 -4.420 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -2.190 -17.762 -2.281 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -2.161 -18.955 -3.584 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -1.270 -16.624 -6.078 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -1.643 -18.314 -5.721 1.00 0.00 H new ATOM 923 N LEU A 62 -4.006 -11.505 -2.135 1.00 0.00 N ATOM 924 CA LEU A 62 -5.376 -11.434 -2.656 1.00 0.00 C ATOM 925 C LEU A 62 -6.172 -10.318 -1.974 1.00 0.00 C ATOM 926 O LEU A 62 -5.681 -9.668 -1.048 1.00 0.00 O ATOM 927 CB LEU A 62 -6.094 -12.779 -2.479 1.00 0.00 C ATOM 928 CG LEU A 62 -6.615 -13.417 -3.772 1.00 0.00 C ATOM 929 CD1 LEU A 62 -5.915 -14.742 -4.038 1.00 0.00 C ATOM 930 CD2 LEU A 62 -8.123 -13.614 -3.700 1.00 0.00 C ATOM 0 H LEU A 62 -3.296 -11.170 -2.786 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.313 -11.207 -3.720 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -5.409 -13.478 -1.999 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -6.934 -12.637 -1.799 1.00 0.00 H new ATOM 0 HG LEU A 62 -6.395 -12.742 -4.599 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.299 -15.178 -4.960 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -4.843 -14.574 -4.136 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -6.101 -15.425 -3.209 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.475 -14.068 -4.626 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -8.365 -14.267 -2.861 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -8.610 -12.649 -3.561 1.00 0.00 H new ATOM 942 N ILE A 63 -7.404 -10.098 -2.440 1.00 0.00 N ATOM 943 CA ILE A 63 -8.264 -9.059 -1.873 1.00 0.00 C ATOM 944 C ILE A 63 -9.014 -9.572 -0.642 1.00 0.00 C ATOM 945 O ILE A 63 -9.411 -10.738 -0.582 1.00 0.00 O ATOM 946 CB ILE A 63 -9.274 -8.520 -2.918 1.00 0.00 C ATOM 947 CG1 ILE A 63 -10.069 -7.336 -2.352 1.00 0.00 C ATOM 948 CG2 ILE A 63 -10.220 -9.620 -3.384 1.00 0.00 C ATOM 949 CD1 ILE A 63 -9.229 -6.102 -2.097 1.00 0.00 C ATOM 0 H ILE A 63 -7.826 -10.624 -3.205 1.00 0.00 H new ATOM 0 HA ILE A 63 -7.613 -8.239 -1.571 1.00 0.00 H new ATOM 0 HB ILE A 63 -8.704 -8.172 -3.780 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -10.869 -7.082 -3.047 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -10.542 -7.641 -1.419 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -10.918 -9.214 -4.117 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -9.645 -10.426 -3.839 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -10.776 -10.008 -2.530 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -9.860 -5.308 -1.698 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -8.445 -6.338 -1.378 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -8.777 -5.770 -3.032 1.00 0.00 H new ATOM 961 N LYS A 64 -9.202 -8.688 0.338 1.00 0.00 N ATOM 962 CA LYS A 64 -9.902 -9.040 1.574 1.00 0.00 C ATOM 963 C LYS A 64 -11.306 -8.432 1.604 1.00 0.00 C ATOM 964 O LYS A 64 -11.669 -7.640 0.732 1.00 0.00 O ATOM 965 CB LYS A 64 -9.100 -8.559 2.790 1.00 0.00 C ATOM 966 CG LYS A 64 -8.386 -9.678 3.537 1.00 0.00 C ATOM 967 CD LYS A 64 -9.110 -10.049 4.826 1.00 0.00 C ATOM 968 CE LYS A 64 -9.029 -8.933 5.860 1.00 0.00 C ATOM 969 NZ LYS A 64 -10.354 -8.289 6.100 1.00 0.00 N ATOM 0 H LYS A 64 -8.879 -7.721 0.300 1.00 0.00 H new ATOM 0 HA LYS A 64 -9.997 -10.125 1.611 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -8.363 -7.827 2.461 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -9.773 -8.047 3.478 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -8.314 -10.556 2.895 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -7.367 -9.368 3.769 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -10.155 -10.266 4.606 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -8.675 -10.959 5.238 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -8.648 -9.336 6.798 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -8.316 -8.180 5.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -10.216 -7.281 6.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -10.945 -8.383 5.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -10.826 -8.754 6.902 1.00 0.00 H new ATOM 983 N GLY A 65 -12.091 -8.806 2.618 1.00 0.00 N ATOM 984 CA GLY A 65 -13.443 -8.284 2.745 1.00 0.00 C ATOM 985 C GLY A 65 -14.318 -9.124 3.660 1.00 0.00 C ATOM 986 O GLY A 65 -13.832 -9.696 4.639 1.00 0.00 O ATOM 0 H GLY A 65 -11.814 -9.459 3.351 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -13.399 -7.265 3.128 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -13.902 -8.234 1.758 1.00 0.00 H new ATOM 990 N GLY A 66 -15.611 -9.193 3.340 1.00 0.00 N ATOM 991 CA GLY A 66 -16.545 -9.967 4.144 1.00 0.00 C ATOM 992 C GLY A 66 -17.651 -10.592 3.312 1.00 0.00 C ATOM 993 O GLY A 66 -18.166 -9.913 2.398 1.00 0.00 O ATOM 0 H GLY A 66 -16.028 -8.725 2.536 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -16.002 -10.753 4.670 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -16.987 -9.322 4.903 1.00 0.00 H new TER 997 GLY A 66