USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 316 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 3 ASN : amide:sc= 0.731 K(o=1.7,f=-1) USER MOD Set 1.2: A 44 GLN : amide:sc= 0.923 K(o=1.7,f=-2.8) USER MOD Single : A 1 ASP N :NH3+ -170:sc= -0.088 (180deg=-0.167) USER MOD Single : A 2 GLN : amide:sc= 1.06 K(o=1.1,f=-1) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.118 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.737 K(o=-0.74,f=-1.8) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0.92 K(o=0.92,f=0) USER MOD Single : A 17 HIS : no HE2:sc= -0.0374 X(o=-0.037,f=-0.47) USER MOD Single : A 18 LYS NZ :NH3+ 144:sc= -0.208 (180deg=-2.62) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -4.79! C(o=-4.8!,f=-3.5!) USER MOD Single : A 28 THR OG1 : rot 19:sc= 1.14 USER MOD Single : A 34 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.686) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0356 USER MOD Single : A 36 SER OG : rot 92:sc= 1.2 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.323 X(o=-0.32,f=-0.37) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 99:sc= 0.767 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot -35:sc= 0.949 USER MOD Single : A 58 GLN : amide:sc= 0.637 K(o=0.64,f=-0.097) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.988 -10.655 -10.267 1.00 0.00 N ATOM 2 CA ASP A 1 -13.459 -11.090 -8.985 1.00 0.00 C ATOM 3 C ASP A 1 -12.468 -10.046 -8.467 1.00 0.00 C ATOM 4 O ASP A 1 -12.240 -9.945 -7.262 1.00 0.00 O ATOM 5 CB ASP A 1 -12.715 -12.421 -9.119 1.00 0.00 C ATOM 6 CG ASP A 1 -13.572 -13.594 -9.599 1.00 0.00 C ATOM 7 OD1 ASP A 1 -14.586 -13.405 -10.288 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.156 -14.759 -9.232 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.781 -11.269 -10.542 1.00 0.00 H new ATOM 0 H2 ASP A 1 -14.321 -9.673 -10.190 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.241 -10.711 -10.988 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.297 -11.212 -8.298 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.885 -12.288 -9.814 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.283 -12.678 -8.152 1.00 0.00 H new ATOM 13 N GLN A 2 -11.905 -9.294 -9.403 1.00 0.00 N ATOM 14 CA GLN A 2 -10.848 -8.354 -9.072 1.00 0.00 C ATOM 15 C GLN A 2 -9.596 -9.103 -8.611 1.00 0.00 C ATOM 16 O GLN A 2 -9.691 -10.205 -8.072 1.00 0.00 O ATOM 17 CB GLN A 2 -11.314 -7.358 -8.008 1.00 0.00 C ATOM 18 CG GLN A 2 -10.577 -6.025 -8.145 1.00 0.00 C ATOM 19 CD GLN A 2 -11.044 -5.029 -7.081 1.00 0.00 C ATOM 20 OE1 GLN A 2 -11.551 -5.392 -6.033 1.00 0.00 O ATOM 21 NE2 GLN A 2 -10.843 -3.755 -7.408 1.00 0.00 N ATOM 0 H GLN A 2 -12.161 -9.317 -10.390 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.598 -7.787 -9.969 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.388 -7.195 -8.102 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -11.141 -7.773 -7.015 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -9.503 -6.187 -8.050 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -10.750 -5.610 -9.138 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -10.413 -3.520 -8.303 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.119 -3.014 -6.764 1.00 0.00 H new ATOM 28 N ASN A 3 -8.452 -8.475 -8.840 1.00 0.00 N ATOM 29 CA ASN A 3 -7.193 -9.011 -8.353 1.00 0.00 C ATOM 30 C ASN A 3 -6.885 -8.413 -6.979 1.00 0.00 C ATOM 31 O ASN A 3 -5.763 -7.982 -6.723 1.00 0.00 O ATOM 32 CB ASN A 3 -6.041 -8.653 -9.293 1.00 0.00 C ATOM 33 CG ASN A 3 -6.009 -7.149 -9.573 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.650 -6.647 -10.481 1.00 0.00 O ATOM 35 ND2 ASN A 3 -5.228 -6.461 -8.744 1.00 0.00 N ATOM 0 H ASN A 3 -8.371 -7.599 -9.357 1.00 0.00 H new ATOM 0 HA ASN A 3 -7.289 -10.095 -8.296 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.095 -8.964 -8.850 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.149 -9.199 -10.230 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -5.139 -5.450 -8.848 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.719 -6.944 -8.004 1.00 0.00 H new ATOM 40 N CYS A 4 -7.903 -8.406 -6.131 1.00 0.00 N ATOM 41 CA CYS A 4 -7.890 -7.554 -4.954 1.00 0.00 C ATOM 42 C CYS A 4 -7.820 -6.097 -5.415 1.00 0.00 C ATOM 43 O CYS A 4 -7.350 -5.813 -6.517 1.00 0.00 O ATOM 44 CB CYS A 4 -6.740 -7.910 -4.010 1.00 0.00 C ATOM 45 SG CYS A 4 -5.870 -6.474 -3.284 1.00 0.00 S ATOM 0 H CYS A 4 -8.742 -8.977 -6.236 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.804 -7.709 -4.381 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.131 -8.527 -3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.017 -8.518 -4.554 1.00 0.00 H new ATOM 49 N ASP A 5 -8.291 -5.211 -4.551 1.00 0.00 N ATOM 50 CA ASP A 5 -8.245 -3.788 -4.837 1.00 0.00 C ATOM 51 C ASP A 5 -6.991 -3.185 -4.199 1.00 0.00 C ATOM 52 O ASP A 5 -6.876 -3.133 -2.976 1.00 0.00 O ATOM 53 CB ASP A 5 -9.463 -3.069 -4.254 1.00 0.00 C ATOM 54 CG ASP A 5 -9.788 -1.720 -4.899 1.00 0.00 C ATOM 55 OD1 ASP A 5 -9.072 -0.727 -4.699 1.00 0.00 O ATOM 56 OD2 ASP A 5 -10.840 -1.712 -5.645 1.00 0.00 O ATOM 0 H ASP A 5 -8.707 -5.452 -3.651 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.236 -3.662 -5.920 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.332 -3.720 -4.352 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.299 -2.915 -3.188 1.00 0.00 H new ATOM 61 N ILE A 6 -6.083 -2.746 -5.059 1.00 0.00 N ATOM 62 CA ILE A 6 -4.865 -2.103 -4.596 1.00 0.00 C ATOM 63 C ILE A 6 -5.229 -0.898 -3.723 1.00 0.00 C ATOM 64 O ILE A 6 -4.521 -0.584 -2.767 1.00 0.00 O ATOM 65 CB ILE A 6 -3.960 -1.753 -5.779 1.00 0.00 C ATOM 66 CG1 ILE A 6 -2.569 -1.332 -5.300 1.00 0.00 C ATOM 67 CG2 ILE A 6 -4.607 -0.690 -6.669 1.00 0.00 C ATOM 68 CD1 ILE A 6 -2.482 0.187 -5.140 1.00 0.00 C ATOM 0 H ILE A 6 -6.166 -2.823 -6.073 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.287 -2.786 -3.973 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.833 -2.648 -6.388 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.346 -1.815 -4.349 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.817 -1.670 -6.013 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.943 -0.460 -7.502 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.555 -1.066 -7.054 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.785 0.214 -6.086 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.484 0.460 -4.799 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.682 0.666 -6.099 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.219 0.519 -4.408 1.00 0.00 H new ATOM 78 N GLY A 7 -6.331 -0.258 -4.085 1.00 0.00 N ATOM 79 CA GLY A 7 -6.691 1.011 -3.477 1.00 0.00 C ATOM 80 C GLY A 7 -7.673 0.806 -2.321 1.00 0.00 C ATOM 81 O GLY A 7 -8.593 1.601 -2.136 1.00 0.00 O ATOM 0 H GLY A 7 -6.986 -0.594 -4.791 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.794 1.511 -3.112 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.138 1.664 -4.227 1.00 0.00 H new ATOM 85 N ASN A 8 -7.443 -0.263 -1.574 1.00 0.00 N ATOM 86 CA ASN A 8 -8.305 -0.593 -0.452 1.00 0.00 C ATOM 87 C ASN A 8 -7.928 0.278 0.748 1.00 0.00 C ATOM 88 O ASN A 8 -8.757 1.030 1.258 1.00 0.00 O ATOM 89 CB ASN A 8 -8.143 -2.058 -0.044 1.00 0.00 C ATOM 90 CG ASN A 8 -9.014 -2.390 1.169 1.00 0.00 C ATOM 91 OD1 ASN A 8 -10.097 -1.858 1.352 1.00 0.00 O ATOM 92 ND2 ASN A 8 -8.483 -3.294 1.987 1.00 0.00 N ATOM 0 H ASN A 8 -6.671 -0.913 -1.724 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.337 -0.417 -0.756 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.415 -2.704 -0.879 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.098 -2.261 0.188 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.987 -3.581 2.826 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.572 -3.701 1.775 1.00 0.00 H new ATOM 97 N ILE A 9 -6.677 0.146 1.164 1.00 0.00 N ATOM 98 CA ILE A 9 -6.261 0.657 2.459 1.00 0.00 C ATOM 99 C ILE A 9 -5.628 2.038 2.278 1.00 0.00 C ATOM 100 O ILE A 9 -5.737 2.894 3.155 1.00 0.00 O ATOM 101 CB ILE A 9 -5.350 -0.349 3.165 1.00 0.00 C ATOM 102 CG1 ILE A 9 -4.923 0.168 4.539 1.00 0.00 C ATOM 103 CG2 ILE A 9 -4.148 -0.710 2.289 1.00 0.00 C ATOM 104 CD1 ILE A 9 -6.134 0.357 5.455 1.00 0.00 C ATOM 0 H ILE A 9 -5.938 -0.308 0.627 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.124 0.784 3.113 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.916 -1.266 3.328 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.224 -0.534 4.994 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.396 1.115 4.427 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.517 -1.426 2.815 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.498 -1.151 1.355 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.572 0.190 2.072 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.802 0.725 6.426 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.819 1.078 5.008 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.645 -0.597 5.584 1.00 0.00 H new ATOM 114 N THR A 10 -4.981 2.212 1.135 1.00 0.00 N ATOM 115 CA THR A 10 -4.168 3.394 0.908 1.00 0.00 C ATOM 116 C THR A 10 -5.042 4.650 0.908 1.00 0.00 C ATOM 117 O THR A 10 -4.658 5.678 1.463 1.00 0.00 O ATOM 118 CB THR A 10 -3.394 3.194 -0.396 1.00 0.00 C ATOM 119 OG1 THR A 10 -4.327 2.547 -1.258 1.00 0.00 O ATOM 120 CG2 THR A 10 -2.257 2.180 -0.251 1.00 0.00 C ATOM 0 H THR A 10 -5.003 1.554 0.356 1.00 0.00 H new ATOM 0 HA THR A 10 -3.446 3.537 1.712 1.00 0.00 H new ATOM 0 HB THR A 10 -2.989 4.150 -0.728 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.908 2.381 -2.128 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.740 2.075 -1.205 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.555 2.527 0.507 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.666 1.215 0.048 1.00 0.00 H new ATOM 128 N SER A 11 -6.202 4.526 0.279 1.00 0.00 N ATOM 129 CA SER A 11 -7.068 5.674 0.071 1.00 0.00 C ATOM 130 C SER A 11 -7.296 6.405 1.395 1.00 0.00 C ATOM 131 O SER A 11 -7.395 7.630 1.423 1.00 0.00 O ATOM 132 CB SER A 11 -8.406 5.251 -0.540 1.00 0.00 C ATOM 133 OG SER A 11 -9.278 6.361 -0.734 1.00 0.00 O ATOM 0 H SER A 11 -6.562 3.647 -0.093 1.00 0.00 H new ATOM 0 HA SER A 11 -6.577 6.350 -0.629 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.229 4.758 -1.496 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.887 4.521 0.111 1.00 0.00 H new ATOM 0 HG SER A 11 -10.120 6.050 -1.127 1.00 0.00 H new ATOM 138 N GLN A 12 -7.372 5.621 2.461 1.00 0.00 N ATOM 139 CA GLN A 12 -7.692 6.165 3.770 1.00 0.00 C ATOM 140 C GLN A 12 -6.555 7.062 4.263 1.00 0.00 C ATOM 141 O GLN A 12 -6.799 8.112 4.855 1.00 0.00 O ATOM 142 CB GLN A 12 -7.984 5.049 4.772 1.00 0.00 C ATOM 143 CG GLN A 12 -8.626 5.607 6.044 1.00 0.00 C ATOM 144 CD GLN A 12 -9.185 4.480 6.916 1.00 0.00 C ATOM 145 OE1 GLN A 12 -8.579 4.050 7.884 1.00 0.00 O ATOM 146 NE2 GLN A 12 -10.372 4.029 6.521 1.00 0.00 N ATOM 0 H GLN A 12 -7.217 4.613 2.445 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.594 6.770 3.680 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.648 4.313 4.318 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.059 4.531 5.025 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.888 6.176 6.609 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.426 6.298 5.779 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -10.824 4.434 5.701 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.830 3.278 7.038 1.00 0.00 H new ATOM 153 N CYS A 13 -5.335 6.615 4.000 1.00 0.00 N ATOM 154 CA CYS A 13 -4.160 7.303 4.510 1.00 0.00 C ATOM 155 C CYS A 13 -3.808 8.435 3.543 1.00 0.00 C ATOM 156 O CYS A 13 -3.281 9.467 3.955 1.00 0.00 O ATOM 157 CB CYS A 13 -2.988 6.341 4.715 1.00 0.00 C ATOM 158 SG CYS A 13 -3.297 5.001 5.921 1.00 0.00 S ATOM 0 H CYS A 13 -5.135 5.786 3.441 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.378 7.722 5.492 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.731 5.894 3.755 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.120 6.913 5.043 1.00 0.00 H new ATOM 162 N GLN A 14 -4.113 8.202 2.274 1.00 0.00 N ATOM 163 CA GLN A 14 -3.683 9.110 1.224 1.00 0.00 C ATOM 164 C GLN A 14 -4.218 10.519 1.487 1.00 0.00 C ATOM 165 O GLN A 14 -3.458 11.486 1.480 1.00 0.00 O ATOM 166 CB GLN A 14 -4.124 8.603 -0.151 1.00 0.00 C ATOM 167 CG GLN A 14 -3.323 7.368 -0.565 1.00 0.00 C ATOM 168 CD GLN A 14 -2.221 7.737 -1.560 1.00 0.00 C ATOM 169 OE1 GLN A 14 -1.336 8.529 -1.281 1.00 0.00 O ATOM 170 NE2 GLN A 14 -2.324 7.121 -2.734 1.00 0.00 N ATOM 0 H GLN A 14 -4.652 7.399 1.950 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.594 9.151 1.229 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.186 8.361 -0.129 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.992 9.391 -0.892 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.881 6.904 0.317 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.990 6.631 -1.012 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.090 6.469 -2.902 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.637 7.301 -3.466 1.00 0.00 H new ATOM 177 N MET A 15 -5.522 10.590 1.712 1.00 0.00 N ATOM 178 CA MET A 15 -6.181 11.872 1.890 1.00 0.00 C ATOM 179 C MET A 15 -5.748 12.534 3.200 1.00 0.00 C ATOM 180 O MET A 15 -5.626 13.756 3.272 1.00 0.00 O ATOM 181 CB MET A 15 -7.698 11.670 1.897 1.00 0.00 C ATOM 182 CG MET A 15 -8.188 11.151 0.543 1.00 0.00 C ATOM 183 SD MET A 15 -9.957 10.928 0.580 1.00 0.00 S ATOM 184 CE MET A 15 -10.211 10.205 -1.034 1.00 0.00 C ATOM 0 H MET A 15 -6.139 9.780 1.775 1.00 0.00 H new ATOM 0 HA MET A 15 -5.896 12.524 1.064 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.971 10.964 2.682 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.193 12.613 2.130 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.918 11.854 -0.245 1.00 0.00 H new ATOM 0 HG3 MET A 15 -7.699 10.206 0.308 1.00 0.00 H new ATOM 0 HE1 MET A 15 -11.272 10.000 -1.178 1.00 0.00 H new ATOM 0 HE2 MET A 15 -9.868 10.899 -1.802 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.649 9.274 -1.108 1.00 0.00 H new ATOM 192 N GLN A 16 -5.529 11.698 4.204 1.00 0.00 N ATOM 193 CA GLN A 16 -5.354 12.188 5.561 1.00 0.00 C ATOM 194 C GLN A 16 -3.990 12.864 5.710 1.00 0.00 C ATOM 195 O GLN A 16 -3.909 14.025 6.106 1.00 0.00 O ATOM 196 CB GLN A 16 -5.519 11.056 6.578 1.00 0.00 C ATOM 197 CG GLN A 16 -6.998 10.742 6.814 1.00 0.00 C ATOM 198 CD GLN A 16 -7.170 9.744 7.961 1.00 0.00 C ATOM 199 OE1 GLN A 16 -7.566 10.086 9.062 1.00 0.00 O ATOM 200 NE2 GLN A 16 -6.852 8.493 7.640 1.00 0.00 N ATOM 0 H GLN A 16 -5.469 10.685 4.105 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.128 12.929 5.762 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.007 10.163 6.220 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.048 11.337 7.520 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.537 11.661 7.043 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -7.437 10.334 5.903 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.526 8.275 6.698 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.934 7.751 8.336 1.00 0.00 H new ATOM 207 N HIS A 17 -2.952 12.107 5.383 1.00 0.00 N ATOM 208 CA HIS A 17 -1.595 12.522 5.699 1.00 0.00 C ATOM 209 C HIS A 17 -0.649 12.071 4.585 1.00 0.00 C ATOM 210 O HIS A 17 0.254 11.269 4.820 1.00 0.00 O ATOM 211 CB HIS A 17 -1.177 12.008 7.078 1.00 0.00 C ATOM 212 CG HIS A 17 -1.623 10.594 7.367 1.00 0.00 C ATOM 213 ND1 HIS A 17 -2.137 10.207 8.593 1.00 0.00 N ATOM 214 CD2 HIS A 17 -1.629 9.482 6.578 1.00 0.00 C ATOM 215 CE1 HIS A 17 -2.433 8.917 8.533 1.00 0.00 C ATOM 216 NE2 HIS A 17 -2.117 8.469 7.284 1.00 0.00 N ATOM 0 H HIS A 17 -3.023 11.210 4.903 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.546 13.610 5.752 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.091 12.060 7.160 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.586 12.670 7.841 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -2.266 10.812 9.404 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.294 9.433 5.553 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.851 8.324 9.333 1.00 0.00 H new ATOM 223 N LYS A 18 -0.887 12.606 3.397 1.00 0.00 N ATOM 224 CA LYS A 18 -0.088 12.244 2.239 1.00 0.00 C ATOM 225 C LYS A 18 -0.097 13.400 1.236 1.00 0.00 C ATOM 226 O LYS A 18 -1.043 13.549 0.464 1.00 0.00 O ATOM 227 CB LYS A 18 -0.569 10.916 1.650 1.00 0.00 C ATOM 228 CG LYS A 18 0.595 9.936 1.486 1.00 0.00 C ATOM 229 CD LYS A 18 1.614 10.461 0.473 1.00 0.00 C ATOM 230 CE LYS A 18 2.989 10.640 1.120 1.00 0.00 C ATOM 231 NZ LYS A 18 3.629 9.324 1.351 1.00 0.00 N ATOM 0 H LYS A 18 -1.622 13.288 3.211 1.00 0.00 H new ATOM 0 HA LYS A 18 0.950 12.081 2.529 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.328 10.480 2.299 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.040 11.092 0.683 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.081 9.779 2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.217 8.968 1.158 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.690 9.767 -0.364 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.272 11.413 0.068 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.623 11.251 0.478 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.886 11.172 2.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.654 9.404 1.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.451 9.018 2.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.232 8.624 0.692 1.00 0.00 H new ATOM 240 N ASN A 19 0.968 14.188 1.281 1.00 0.00 N ATOM 241 CA ASN A 19 1.205 15.183 0.249 1.00 0.00 C ATOM 242 C ASN A 19 1.322 14.486 -1.108 1.00 0.00 C ATOM 243 O ASN A 19 2.209 13.659 -1.311 1.00 0.00 O ATOM 244 CB ASN A 19 2.510 15.940 0.504 1.00 0.00 C ATOM 245 CG ASN A 19 2.443 16.719 1.821 1.00 0.00 C ATOM 246 OD1 ASN A 19 1.861 17.787 1.910 1.00 0.00 O ATOM 247 ND2 ASN A 19 3.070 16.127 2.832 1.00 0.00 N ATOM 0 H ASN A 19 1.675 14.157 2.015 1.00 0.00 H new ATOM 0 HA ASN A 19 0.371 15.885 0.260 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.342 15.237 0.535 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.703 16.627 -0.320 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.083 16.567 3.752 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.538 15.232 2.688 1.00 0.00 H new ATOM 252 N CYS A 20 0.413 14.846 -2.002 1.00 0.00 N ATOM 253 CA CYS A 20 0.240 14.099 -3.236 1.00 0.00 C ATOM 254 C CYS A 20 -0.312 12.716 -2.887 1.00 0.00 C ATOM 255 O CYS A 20 0.339 11.941 -2.188 1.00 0.00 O ATOM 256 CB CYS A 20 1.545 14.009 -4.030 1.00 0.00 C ATOM 257 SG CYS A 20 2.316 12.350 -4.053 1.00 0.00 S ATOM 0 H CYS A 20 -0.212 15.645 -1.896 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.467 14.619 -3.883 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.351 14.318 -5.057 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.258 14.720 -3.612 1.00 0.00 H new ATOM 261 N GLU A 21 -1.508 12.446 -3.392 1.00 0.00 N ATOM 262 CA GLU A 21 -2.209 11.223 -3.043 1.00 0.00 C ATOM 263 C GLU A 21 -1.844 10.105 -4.022 1.00 0.00 C ATOM 264 O GLU A 21 -2.709 9.581 -4.722 1.00 0.00 O ATOM 265 CB GLU A 21 -3.721 11.448 -3.007 1.00 0.00 C ATOM 266 CG GLU A 21 -4.115 12.345 -1.832 1.00 0.00 C ATOM 267 CD GLU A 21 -3.656 13.786 -2.064 1.00 0.00 C ATOM 268 OE1 GLU A 21 -3.796 14.309 -3.179 1.00 0.00 O ATOM 269 OE2 GLU A 21 -3.136 14.365 -1.035 1.00 0.00 O ATOM 0 H GLU A 21 -2.008 13.054 -4.040 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.897 10.921 -2.043 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.047 11.904 -3.942 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.233 10.489 -2.925 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.197 12.321 -1.698 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.672 11.962 -0.913 1.00 0.00 H new ATOM 275 N ASP A 22 -0.562 9.772 -4.040 1.00 0.00 N ATOM 276 CA ASP A 22 -0.043 8.839 -5.026 1.00 0.00 C ATOM 277 C ASP A 22 1.030 7.963 -4.378 1.00 0.00 C ATOM 278 O ASP A 22 1.843 8.449 -3.595 1.00 0.00 O ATOM 279 CB ASP A 22 0.597 9.581 -6.202 1.00 0.00 C ATOM 280 CG ASP A 22 -0.260 10.694 -6.809 1.00 0.00 C ATOM 281 OD1 ASP A 22 -1.032 10.463 -7.752 1.00 0.00 O ATOM 282 OD2 ASP A 22 -0.112 11.854 -6.266 1.00 0.00 O ATOM 0 H ASP A 22 0.134 10.132 -3.387 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.874 8.235 -5.390 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.542 10.011 -5.870 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.833 8.858 -6.983 1.00 0.00 H new ATOM 287 N ALA A 23 0.998 6.686 -4.732 1.00 0.00 N ATOM 288 CA ALA A 23 2.060 5.775 -4.340 1.00 0.00 C ATOM 289 C ALA A 23 3.273 5.991 -5.248 1.00 0.00 C ATOM 290 O ALA A 23 3.212 6.776 -6.193 1.00 0.00 O ATOM 291 CB ALA A 23 1.542 4.335 -4.391 1.00 0.00 C ATOM 0 H ALA A 23 0.254 6.261 -5.286 1.00 0.00 H new ATOM 0 HA ALA A 23 2.376 5.972 -3.316 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.338 3.651 -4.097 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.700 4.227 -3.707 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.218 4.100 -5.405 1.00 0.00 H new ATOM 297 N ASN A 24 4.345 5.281 -4.930 1.00 0.00 N ATOM 298 CA ASN A 24 5.460 5.154 -5.852 1.00 0.00 C ATOM 299 C ASN A 24 5.820 6.537 -6.401 1.00 0.00 C ATOM 300 O ASN A 24 6.214 6.664 -7.559 1.00 0.00 O ATOM 301 CB ASN A 24 5.098 4.256 -7.035 1.00 0.00 C ATOM 302 CG ASN A 24 3.950 4.855 -7.849 1.00 0.00 C ATOM 303 OD1 ASN A 24 4.134 5.732 -8.678 1.00 0.00 O ATOM 304 ND2 ASN A 24 2.757 4.338 -7.566 1.00 0.00 N ATOM 0 H ASN A 24 4.465 4.787 -4.046 1.00 0.00 H new ATOM 0 HA ASN A 24 6.298 4.715 -5.310 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.970 4.122 -7.675 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.814 3.268 -6.672 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.927 4.674 -8.054 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.673 3.606 -6.861 1.00 0.00 H new ATOM 309 N GLY A 25 5.673 7.537 -5.544 1.00 0.00 N ATOM 310 CA GLY A 25 5.962 8.905 -5.934 1.00 0.00 C ATOM 311 C GLY A 25 6.366 9.748 -4.722 1.00 0.00 C ATOM 312 O GLY A 25 7.478 10.271 -4.667 1.00 0.00 O ATOM 0 H GLY A 25 5.357 7.426 -4.580 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.764 8.915 -6.672 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.085 9.344 -6.411 1.00 0.00 H new ATOM 316 N CYS A 26 5.440 9.852 -3.780 1.00 0.00 N ATOM 317 CA CYS A 26 5.710 10.561 -2.541 1.00 0.00 C ATOM 318 C CYS A 26 5.871 9.532 -1.422 1.00 0.00 C ATOM 319 O CYS A 26 5.628 9.835 -0.254 1.00 0.00 O ATOM 320 CB CYS A 26 4.614 11.582 -2.225 1.00 0.00 C ATOM 321 SG CYS A 26 4.269 12.779 -3.564 1.00 0.00 S ATOM 0 H CYS A 26 4.502 9.457 -3.850 1.00 0.00 H new ATOM 0 HA CYS A 26 6.632 11.133 -2.640 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.694 11.046 -1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.898 12.133 -1.329 1.00 0.00 H new ATOM 325 N ASP A 27 6.283 8.336 -1.816 1.00 0.00 N ATOM 326 CA ASP A 27 6.025 7.153 -1.012 1.00 0.00 C ATOM 327 C ASP A 27 6.872 7.213 0.261 1.00 0.00 C ATOM 328 O ASP A 27 8.098 7.157 0.198 1.00 0.00 O ATOM 329 CB ASP A 27 6.401 5.879 -1.770 1.00 0.00 C ATOM 330 CG ASP A 27 5.536 4.658 -1.452 1.00 0.00 C ATOM 331 OD1 ASP A 27 5.589 4.109 -0.340 1.00 0.00 O ATOM 332 OD2 ASP A 27 4.773 4.265 -2.415 1.00 0.00 O ATOM 0 H ASP A 27 6.794 8.161 -2.681 1.00 0.00 H new ATOM 0 HA ASP A 27 4.961 7.131 -0.776 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.341 6.080 -2.840 1.00 0.00 H new ATOM 0 HB3 ASP A 27 7.441 5.636 -1.549 1.00 0.00 H new ATOM 337 N THR A 28 6.182 7.325 1.387 1.00 0.00 N ATOM 338 CA THR A 28 6.856 7.390 2.674 1.00 0.00 C ATOM 339 C THR A 28 5.892 7.010 3.799 1.00 0.00 C ATOM 340 O THR A 28 6.117 6.033 4.511 1.00 0.00 O ATOM 341 CB THR A 28 7.448 8.792 2.827 1.00 0.00 C ATOM 342 OG1 THR A 28 8.745 8.687 2.246 1.00 0.00 O ATOM 343 CG2 THR A 28 7.722 9.155 4.288 1.00 0.00 C ATOM 0 H THR A 28 5.164 7.372 1.435 1.00 0.00 H new ATOM 0 HA THR A 28 7.672 6.670 2.731 1.00 0.00 H new ATOM 0 HB THR A 28 6.766 9.523 2.393 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.782 7.896 1.669 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.141 10.160 4.341 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.790 9.121 4.852 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.430 8.444 4.713 1.00 0.00 H new ATOM 351 N ILE A 29 4.838 7.803 3.925 1.00 0.00 N ATOM 352 CA ILE A 29 3.811 7.530 4.916 1.00 0.00 C ATOM 353 C ILE A 29 2.891 6.423 4.399 1.00 0.00 C ATOM 354 O ILE A 29 2.468 5.556 5.162 1.00 0.00 O ATOM 355 CB ILE A 29 3.074 8.817 5.291 1.00 0.00 C ATOM 356 CG1 ILE A 29 3.804 9.562 6.411 1.00 0.00 C ATOM 357 CG2 ILE A 29 1.615 8.529 5.651 1.00 0.00 C ATOM 358 CD1 ILE A 29 3.506 8.930 7.773 1.00 0.00 C ATOM 0 H ILE A 29 4.673 8.634 3.357 1.00 0.00 H new ATOM 0 HA ILE A 29 4.260 7.166 5.840 1.00 0.00 H new ATOM 0 HB ILE A 29 3.068 9.472 4.420 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.878 9.545 6.225 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.498 10.608 6.417 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.114 9.461 5.914 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.112 8.075 4.797 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.578 7.846 6.499 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.036 9.478 8.552 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.434 8.971 7.966 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.835 7.891 7.772 1.00 0.00 H new ATOM 368 N ILE A 30 2.606 6.489 3.107 1.00 0.00 N ATOM 369 CA ILE A 30 1.755 5.494 2.476 1.00 0.00 C ATOM 370 C ILE A 30 2.376 4.108 2.660 1.00 0.00 C ATOM 371 O ILE A 30 1.663 3.105 2.700 1.00 0.00 O ATOM 372 CB ILE A 30 1.494 5.862 1.014 1.00 0.00 C ATOM 373 CG1 ILE A 30 0.212 5.201 0.503 1.00 0.00 C ATOM 374 CG2 ILE A 30 2.703 5.523 0.139 1.00 0.00 C ATOM 375 CD1 ILE A 30 0.065 5.386 -1.009 1.00 0.00 C ATOM 0 H ILE A 30 2.949 7.216 2.479 1.00 0.00 H new ATOM 0 HA ILE A 30 0.776 5.471 2.954 1.00 0.00 H new ATOM 0 HB ILE A 30 1.346 6.940 0.954 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.226 4.138 0.743 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.651 5.631 1.011 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.491 5.794 -0.895 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.573 6.079 0.489 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.907 4.454 0.199 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.854 4.907 -1.347 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.027 6.450 -1.243 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.917 4.933 -1.516 1.00 0.00 H new ATOM 385 N GLU A 31 3.696 4.095 2.767 1.00 0.00 N ATOM 386 CA GLU A 31 4.441 2.850 2.685 1.00 0.00 C ATOM 387 C GLU A 31 3.878 1.829 3.676 1.00 0.00 C ATOM 388 O GLU A 31 3.643 0.676 3.317 1.00 0.00 O ATOM 389 CB GLU A 31 5.933 3.087 2.930 1.00 0.00 C ATOM 390 CG GLU A 31 6.724 1.785 2.796 1.00 0.00 C ATOM 391 CD GLU A 31 8.226 2.037 2.952 1.00 0.00 C ATOM 392 OE1 GLU A 31 8.952 2.096 1.949 1.00 0.00 O ATOM 393 OE2 GLU A 31 8.630 2.174 4.170 1.00 0.00 O ATOM 0 H GLU A 31 4.269 4.927 2.910 1.00 0.00 H new ATOM 0 HA GLU A 31 4.331 2.449 1.678 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.310 3.821 2.218 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.080 3.505 3.926 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.391 1.073 3.551 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.526 1.334 1.824 1.00 0.00 H new ATOM 399 N GLU A 32 3.679 2.289 4.902 1.00 0.00 N ATOM 400 CA GLU A 32 3.257 1.404 5.974 1.00 0.00 C ATOM 401 C GLU A 32 1.784 1.025 5.801 1.00 0.00 C ATOM 402 O GLU A 32 1.407 -0.125 6.018 1.00 0.00 O ATOM 403 CB GLU A 32 3.501 2.045 7.343 1.00 0.00 C ATOM 404 CG GLU A 32 3.163 1.070 8.473 1.00 0.00 C ATOM 405 CD GLU A 32 4.091 -0.147 8.442 1.00 0.00 C ATOM 406 OE1 GLU A 32 5.240 -0.040 7.989 1.00 0.00 O ATOM 407 OE2 GLU A 32 3.579 -1.235 8.910 1.00 0.00 O ATOM 0 H GLU A 32 3.802 3.263 5.177 1.00 0.00 H new ATOM 0 HA GLU A 32 3.855 0.494 5.924 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.543 2.353 7.424 1.00 0.00 H new ATOM 0 HB3 GLU A 32 2.894 2.945 7.441 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.253 1.576 9.434 1.00 0.00 H new ATOM 0 HG3 GLU A 32 2.127 0.744 8.380 1.00 0.00 H new ATOM 413 N CYS A 33 0.994 2.014 5.412 1.00 0.00 N ATOM 414 CA CYS A 33 -0.415 1.784 5.142 1.00 0.00 C ATOM 415 C CYS A 33 -0.526 0.774 3.998 1.00 0.00 C ATOM 416 O CYS A 33 -1.462 -0.023 3.956 1.00 0.00 O ATOM 417 CB CYS A 33 -1.151 3.087 4.828 1.00 0.00 C ATOM 418 SG CYS A 33 -1.492 4.147 6.281 1.00 0.00 S ATOM 0 H CYS A 33 1.303 2.977 5.277 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.897 1.378 6.031 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.561 3.657 4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.097 2.846 4.342 1.00 0.00 H new ATOM 422 N LYS A 34 0.442 0.843 3.095 1.00 0.00 N ATOM 423 CA LYS A 34 0.357 0.102 1.848 1.00 0.00 C ATOM 424 C LYS A 34 0.765 -1.352 2.093 1.00 0.00 C ATOM 425 O LYS A 34 -0.073 -2.251 2.048 1.00 0.00 O ATOM 426 CB LYS A 34 1.174 0.795 0.757 1.00 0.00 C ATOM 427 CG LYS A 34 0.901 0.169 -0.613 1.00 0.00 C ATOM 428 CD LYS A 34 1.797 0.791 -1.687 1.00 0.00 C ATOM 429 CE LYS A 34 1.152 0.676 -3.071 1.00 0.00 C ATOM 430 NZ LYS A 34 2.169 0.858 -4.132 1.00 0.00 N ATOM 0 H LYS A 34 1.289 1.401 3.203 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.670 0.087 1.484 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.927 1.856 0.732 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.236 0.720 0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.075 -0.906 -0.567 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.146 0.312 -0.880 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.979 1.840 -1.452 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.766 0.293 -1.691 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.677 -0.299 -3.178 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.368 1.426 -3.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.706 1.181 -5.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.865 1.568 -3.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.651 -0.046 -4.310 1.00 0.00 H new ATOM 439 N THR A 35 2.052 -1.537 2.348 1.00 0.00 N ATOM 440 CA THR A 35 2.630 -2.869 2.352 1.00 0.00 C ATOM 441 C THR A 35 1.836 -3.792 3.277 1.00 0.00 C ATOM 442 O THR A 35 1.761 -4.998 3.043 1.00 0.00 O ATOM 443 CB THR A 35 4.105 -2.743 2.738 1.00 0.00 C ATOM 444 OG1 THR A 35 4.584 -1.667 1.937 1.00 0.00 O ATOM 445 CG2 THR A 35 4.934 -3.946 2.282 1.00 0.00 C ATOM 0 H THR A 35 2.711 -0.786 2.553 1.00 0.00 H new ATOM 0 HA THR A 35 2.576 -3.327 1.364 1.00 0.00 H new ATOM 0 HB THR A 35 4.189 -2.633 3.819 1.00 0.00 H new ATOM 0 HG1 THR A 35 5.534 -1.516 2.126 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.973 -3.806 2.581 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.543 -4.853 2.743 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.878 -4.037 1.197 1.00 0.00 H new ATOM 453 N SER A 36 1.262 -3.192 4.309 1.00 0.00 N ATOM 454 CA SER A 36 0.473 -3.945 5.268 1.00 0.00 C ATOM 455 C SER A 36 -0.546 -4.820 4.536 1.00 0.00 C ATOM 456 O SER A 36 -0.429 -6.045 4.532 1.00 0.00 O ATOM 457 CB SER A 36 -0.239 -3.011 6.250 1.00 0.00 C ATOM 458 OG SER A 36 0.653 -2.483 7.227 1.00 0.00 O ATOM 0 H SER A 36 1.328 -2.193 4.502 1.00 0.00 H new ATOM 0 HA SER A 36 1.147 -4.583 5.839 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.701 -2.191 5.700 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.043 -3.553 6.748 1.00 0.00 H new ATOM 0 HG SER A 36 1.018 -1.631 6.910 1.00 0.00 H new ATOM 463 N MET A 37 -1.523 -4.157 3.934 1.00 0.00 N ATOM 464 CA MET A 37 -2.715 -4.844 3.465 1.00 0.00 C ATOM 465 C MET A 37 -2.654 -5.081 1.956 1.00 0.00 C ATOM 466 O MET A 37 -3.444 -5.853 1.412 1.00 0.00 O ATOM 467 CB MET A 37 -3.951 -4.008 3.802 1.00 0.00 C ATOM 468 CG MET A 37 -4.851 -4.738 4.801 1.00 0.00 C ATOM 469 SD MET A 37 -6.025 -3.596 5.513 1.00 0.00 S ATOM 470 CE MET A 37 -5.054 -2.958 6.867 1.00 0.00 C ATOM 0 H MET A 37 -1.514 -3.152 3.760 1.00 0.00 H new ATOM 0 HA MET A 37 -2.773 -5.812 3.963 1.00 0.00 H new ATOM 0 HB2 MET A 37 -3.643 -3.049 4.218 1.00 0.00 H new ATOM 0 HB3 MET A 37 -4.510 -3.796 2.891 1.00 0.00 H new ATOM 0 HG2 MET A 37 -5.379 -5.551 4.301 1.00 0.00 H new ATOM 0 HG3 MET A 37 -4.245 -5.187 5.588 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.640 -2.225 7.422 1.00 0.00 H new ATOM 0 HE2 MET A 37 -4.773 -3.776 7.531 1.00 0.00 H new ATOM 0 HE3 MET A 37 -4.154 -2.482 6.477 1.00 0.00 H new ATOM 478 N VAL A 38 -1.710 -4.403 1.320 1.00 0.00 N ATOM 479 CA VAL A 38 -1.613 -4.434 -0.129 1.00 0.00 C ATOM 480 C VAL A 38 -0.656 -5.553 -0.547 1.00 0.00 C ATOM 481 O VAL A 38 -0.446 -5.783 -1.737 1.00 0.00 O ATOM 482 CB VAL A 38 -1.192 -3.061 -0.656 1.00 0.00 C ATOM 483 CG1 VAL A 38 -1.036 -3.081 -2.178 1.00 0.00 C ATOM 484 CG2 VAL A 38 -2.184 -1.980 -0.221 1.00 0.00 C ATOM 0 H VAL A 38 -1.005 -3.829 1.782 1.00 0.00 H new ATOM 0 HA VAL A 38 -2.585 -4.653 -0.572 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.221 -2.820 -0.223 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.736 -2.093 -2.526 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.275 -3.810 -2.456 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.986 -3.355 -2.638 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.862 -1.013 -0.608 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.174 -2.216 -0.612 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.224 -1.939 0.868 1.00 0.00 H new ATOM 494 N GLU A 39 -0.103 -6.221 0.455 1.00 0.00 N ATOM 495 CA GLU A 39 0.742 -7.376 0.208 1.00 0.00 C ATOM 496 C GLU A 39 0.002 -8.400 -0.655 1.00 0.00 C ATOM 497 O GLU A 39 0.607 -9.060 -1.499 1.00 0.00 O ATOM 498 CB GLU A 39 1.212 -8.003 1.522 1.00 0.00 C ATOM 499 CG GLU A 39 2.536 -8.745 1.334 1.00 0.00 C ATOM 500 CD GLU A 39 3.714 -7.768 1.318 1.00 0.00 C ATOM 501 OE1 GLU A 39 4.283 -7.465 2.377 1.00 0.00 O ATOM 502 OE2 GLU A 39 4.033 -7.319 0.151 1.00 0.00 O ATOM 0 H GLU A 39 -0.224 -5.984 1.440 1.00 0.00 H new ATOM 0 HA GLU A 39 1.627 -7.045 -0.335 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.331 -7.226 2.277 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.454 -8.693 1.891 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.669 -9.468 2.139 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.513 -9.308 0.401 1.00 0.00 H new ATOM 508 N ARG A 40 -1.297 -8.501 -0.414 1.00 0.00 N ATOM 509 CA ARG A 40 -2.141 -9.376 -1.210 1.00 0.00 C ATOM 510 C ARG A 40 -2.188 -8.891 -2.660 1.00 0.00 C ATOM 511 O ARG A 40 -2.303 -9.695 -3.584 1.00 0.00 O ATOM 512 CB ARG A 40 -3.564 -9.428 -0.650 1.00 0.00 C ATOM 513 CG ARG A 40 -4.505 -10.152 -1.615 1.00 0.00 C ATOM 514 CD ARG A 40 -5.842 -10.471 -0.940 1.00 0.00 C ATOM 515 NE ARG A 40 -6.565 -9.218 -0.631 1.00 0.00 N ATOM 516 CZ ARG A 40 -7.780 -9.170 -0.044 1.00 0.00 C ATOM 517 NH1 ARG A 40 -8.416 -10.308 0.306 1.00 0.00 N ATOM 518 NH2 ARG A 40 -8.336 -7.994 0.181 1.00 0.00 N ATOM 0 H ARG A 40 -1.786 -7.991 0.322 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.711 -10.377 -1.171 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.562 -9.938 0.313 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.927 -8.415 -0.473 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.676 -9.532 -2.495 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.038 -11.075 -1.960 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.448 -11.098 -1.594 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.671 -11.037 -0.024 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.118 -8.335 -0.877 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.979 -11.212 0.127 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.334 -10.264 0.749 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.848 -7.139 -0.088 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.253 -7.940 0.624 1.00 0.00 H new ATOM 528 N CYS A 41 -2.096 -7.578 -2.815 1.00 0.00 N ATOM 529 CA CYS A 41 -2.239 -6.967 -4.126 1.00 0.00 C ATOM 530 C CYS A 41 -0.841 -6.709 -4.691 1.00 0.00 C ATOM 531 O CYS A 41 -0.683 -5.949 -5.646 1.00 0.00 O ATOM 532 CB CYS A 41 -3.075 -5.688 -4.065 1.00 0.00 C ATOM 533 SG CYS A 41 -4.723 -5.810 -4.851 1.00 0.00 S ATOM 0 H CYS A 41 -1.924 -6.920 -2.054 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.778 -7.644 -4.789 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.206 -5.406 -3.020 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.518 -4.883 -4.545 1.00 0.00 H new ATOM 537 N GLN A 42 0.139 -7.356 -4.077 1.00 0.00 N ATOM 538 CA GLN A 42 1.524 -7.169 -4.475 1.00 0.00 C ATOM 539 C GLN A 42 1.658 -7.272 -5.996 1.00 0.00 C ATOM 540 O GLN A 42 2.431 -6.536 -6.606 1.00 0.00 O ATOM 541 CB GLN A 42 2.437 -8.177 -3.775 1.00 0.00 C ATOM 542 CG GLN A 42 3.883 -8.035 -4.257 1.00 0.00 C ATOM 543 CD GLN A 42 4.209 -9.077 -5.328 1.00 0.00 C ATOM 544 OE1 GLN A 42 4.274 -8.790 -6.512 1.00 0.00 O ATOM 545 NE2 GLN A 42 4.408 -10.301 -4.848 1.00 0.00 N ATOM 0 H GLN A 42 0.001 -8.010 -3.307 1.00 0.00 H new ATOM 0 HA GLN A 42 1.838 -6.171 -4.169 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.393 -8.025 -2.697 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.083 -9.190 -3.969 1.00 0.00 H new ATOM 0 HG2 GLN A 42 4.039 -7.034 -4.659 1.00 0.00 H new ATOM 0 HG3 GLN A 42 4.564 -8.150 -3.414 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.338 -10.473 -3.845 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.630 -11.068 -5.483 1.00 0.00 H new ATOM 552 N ASN A 43 0.892 -8.191 -6.564 1.00 0.00 N ATOM 553 CA ASN A 43 0.939 -8.423 -7.997 1.00 0.00 C ATOM 554 C ASN A 43 0.759 -7.092 -8.731 1.00 0.00 C ATOM 555 O ASN A 43 1.488 -6.797 -9.677 1.00 0.00 O ATOM 556 CB ASN A 43 -0.184 -9.363 -8.442 1.00 0.00 C ATOM 557 CG ASN A 43 -0.014 -9.765 -9.908 1.00 0.00 C ATOM 558 OD1 ASN A 43 -0.702 -9.286 -10.794 1.00 0.00 O ATOM 559 ND2 ASN A 43 0.938 -10.671 -10.113 1.00 0.00 N ATOM 0 H ASN A 43 0.235 -8.784 -6.057 1.00 0.00 H new ATOM 0 HA ASN A 43 1.902 -8.876 -8.233 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.187 -10.254 -7.815 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.148 -8.874 -8.305 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.129 -11.006 -11.057 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.478 -11.031 -9.326 1.00 0.00 H new ATOM 564 N GLN A 44 -0.215 -6.324 -8.267 1.00 0.00 N ATOM 565 CA GLN A 44 -0.546 -5.064 -8.910 1.00 0.00 C ATOM 566 C GLN A 44 0.398 -3.959 -8.431 1.00 0.00 C ATOM 567 O GLN A 44 0.876 -3.156 -9.232 1.00 0.00 O ATOM 568 CB GLN A 44 -2.006 -4.684 -8.654 1.00 0.00 C ATOM 569 CG GLN A 44 -2.404 -3.455 -9.472 1.00 0.00 C ATOM 570 CD GLN A 44 -3.882 -3.114 -9.267 1.00 0.00 C ATOM 571 OE1 GLN A 44 -4.594 -3.754 -8.511 1.00 0.00 O ATOM 572 NE2 GLN A 44 -4.302 -2.073 -9.980 1.00 0.00 N ATOM 0 H GLN A 44 -0.786 -6.550 -7.453 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.418 -5.184 -9.986 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.654 -5.522 -8.911 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.152 -4.482 -7.593 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.787 -2.605 -9.181 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.213 -3.640 -10.529 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.654 -1.581 -10.594 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.273 -1.767 -9.912 1.00 0.00 H new ATOM 579 N GLU A 45 0.639 -3.954 -7.128 1.00 0.00 N ATOM 580 CA GLU A 45 1.334 -2.843 -6.500 1.00 0.00 C ATOM 581 C GLU A 45 2.797 -2.811 -6.947 1.00 0.00 C ATOM 582 O GLU A 45 3.439 -1.762 -6.906 1.00 0.00 O ATOM 583 CB GLU A 45 1.227 -2.922 -4.976 1.00 0.00 C ATOM 584 CG GLU A 45 2.570 -3.307 -4.351 1.00 0.00 C ATOM 585 CD GLU A 45 2.445 -3.462 -2.835 1.00 0.00 C ATOM 586 OE1 GLU A 45 2.199 -4.573 -2.342 1.00 0.00 O ATOM 587 OE2 GLU A 45 2.613 -2.375 -2.160 1.00 0.00 O ATOM 0 H GLU A 45 0.365 -4.701 -6.490 1.00 0.00 H new ATOM 0 HA GLU A 45 0.858 -1.915 -6.817 1.00 0.00 H new ATOM 0 HB2 GLU A 45 0.900 -1.960 -4.581 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.469 -3.655 -4.699 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.924 -4.241 -4.788 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.314 -2.545 -4.582 1.00 0.00 H new ATOM 593 N PHE A 46 3.281 -3.972 -7.363 1.00 0.00 N ATOM 594 CA PHE A 46 4.687 -4.117 -7.704 1.00 0.00 C ATOM 595 C PHE A 46 5.582 -3.678 -6.544 1.00 0.00 C ATOM 596 O PHE A 46 6.251 -2.649 -6.627 1.00 0.00 O ATOM 597 CB PHE A 46 4.949 -3.210 -8.908 1.00 0.00 C ATOM 598 CG PHE A 46 6.269 -3.497 -9.626 1.00 0.00 C ATOM 599 CD1 PHE A 46 6.470 -4.700 -10.227 1.00 0.00 C ATOM 600 CD2 PHE A 46 7.245 -2.548 -9.663 1.00 0.00 C ATOM 601 CE1 PHE A 46 7.695 -4.966 -10.894 1.00 0.00 C ATOM 602 CE2 PHE A 46 8.470 -2.814 -10.329 1.00 0.00 C ATOM 603 CZ PHE A 46 8.669 -4.018 -10.930 1.00 0.00 C ATOM 0 H PHE A 46 2.726 -4.821 -7.472 1.00 0.00 H new ATOM 0 HA PHE A 46 4.911 -5.161 -7.924 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.129 -3.320 -9.618 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.946 -2.172 -8.576 1.00 0.00 H new ATOM 0 HD1 PHE A 46 5.697 -5.454 -10.197 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.087 -1.592 -9.185 1.00 0.00 H new ATOM 0 HE1 PHE A 46 7.853 -5.921 -11.373 1.00 0.00 H new ATOM 0 HE2 PHE A 46 9.244 -2.061 -10.359 1.00 0.00 H new ATOM 0 HZ PHE A 46 9.601 -4.221 -11.436 1.00 0.00 H new ATOM 612 N GLU A 47 5.564 -4.480 -5.489 1.00 0.00 N ATOM 613 CA GLU A 47 6.087 -4.039 -4.207 1.00 0.00 C ATOM 614 C GLU A 47 7.615 -3.968 -4.252 1.00 0.00 C ATOM 615 O GLU A 47 8.293 -4.980 -4.083 1.00 0.00 O ATOM 616 CB GLU A 47 5.614 -4.958 -3.078 1.00 0.00 C ATOM 617 CG GLU A 47 5.905 -4.340 -1.709 1.00 0.00 C ATOM 618 CD GLU A 47 6.908 -5.188 -0.926 1.00 0.00 C ATOM 619 OE1 GLU A 47 8.126 -5.014 -1.085 1.00 0.00 O ATOM 620 OE2 GLU A 47 6.383 -6.054 -0.126 1.00 0.00 O ATOM 0 H GLU A 47 5.196 -5.431 -5.496 1.00 0.00 H new ATOM 0 HA GLU A 47 5.703 -3.039 -4.004 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.544 -5.142 -3.178 1.00 0.00 H new ATOM 0 HB3 GLU A 47 6.112 -5.924 -3.158 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.298 -3.332 -1.838 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.978 -4.251 -1.142 1.00 0.00 H new ATOM 626 N SER A 48 8.112 -2.761 -4.481 1.00 0.00 N ATOM 627 CA SER A 48 9.531 -2.572 -4.732 1.00 0.00 C ATOM 628 C SER A 48 9.903 -3.154 -6.097 1.00 0.00 C ATOM 629 O SER A 48 10.389 -2.436 -6.969 1.00 0.00 O ATOM 630 CB SER A 48 10.375 -3.217 -3.632 1.00 0.00 C ATOM 631 OG SER A 48 9.748 -3.130 -2.355 1.00 0.00 O ATOM 0 H SER A 48 7.558 -1.905 -4.498 1.00 0.00 H new ATOM 0 HA SER A 48 9.739 -1.502 -4.732 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.552 -4.264 -3.878 1.00 0.00 H new ATOM 0 HB3 SER A 48 11.349 -2.730 -3.591 1.00 0.00 H new ATOM 0 HG SER A 48 9.293 -3.975 -2.156 1.00 0.00 H new ATOM 636 N ALA A 49 9.661 -4.448 -6.240 1.00 0.00 N ATOM 637 CA ALA A 49 9.602 -5.058 -7.556 1.00 0.00 C ATOM 638 C ALA A 49 8.825 -6.373 -7.470 1.00 0.00 C ATOM 639 O ALA A 49 7.927 -6.622 -8.273 1.00 0.00 O ATOM 640 CB ALA A 49 11.021 -5.253 -8.093 1.00 0.00 C ATOM 0 H ALA A 49 9.503 -5.092 -5.465 1.00 0.00 H new ATOM 0 HA ALA A 49 9.075 -4.409 -8.256 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.976 -5.711 -9.081 1.00 0.00 H new ATOM 0 HB2 ALA A 49 11.519 -4.286 -8.163 1.00 0.00 H new ATOM 0 HB3 ALA A 49 11.580 -5.901 -7.418 1.00 0.00 H new ATOM 646 N ALA A 50 9.199 -7.181 -6.490 1.00 0.00 N ATOM 647 CA ALA A 50 8.361 -8.294 -6.075 1.00 0.00 C ATOM 648 C ALA A 50 8.282 -8.326 -4.548 1.00 0.00 C ATOM 649 O ALA A 50 7.192 -8.318 -3.978 1.00 0.00 O ATOM 650 CB ALA A 50 8.915 -9.596 -6.659 1.00 0.00 C ATOM 0 H ALA A 50 10.072 -7.088 -5.970 1.00 0.00 H new ATOM 0 HA ALA A 50 7.346 -8.173 -6.454 1.00 0.00 H new ATOM 0 HB1 ALA A 50 8.287 -10.431 -6.348 1.00 0.00 H new ATOM 0 HB2 ALA A 50 8.922 -9.533 -7.747 1.00 0.00 H new ATOM 0 HB3 ALA A 50 9.932 -9.753 -6.298 1.00 0.00 H new ATOM 656 N GLY A 51 9.453 -8.362 -3.928 1.00 0.00 N ATOM 657 CA GLY A 51 9.536 -8.246 -2.482 1.00 0.00 C ATOM 658 C GLY A 51 10.991 -8.304 -2.011 1.00 0.00 C ATOM 659 O GLY A 51 11.541 -7.300 -1.558 1.00 0.00 O ATOM 0 H GLY A 51 10.351 -8.470 -4.400 1.00 0.00 H new ATOM 0 HA2 GLY A 51 9.083 -7.307 -2.162 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.966 -9.050 -2.016 1.00 0.00 H new ATOM 663 N SER A 52 11.575 -9.487 -2.133 1.00 0.00 N ATOM 664 CA SER A 52 12.971 -9.674 -1.782 1.00 0.00 C ATOM 665 C SER A 52 13.859 -8.835 -2.702 1.00 0.00 C ATOM 666 O SER A 52 14.896 -8.329 -2.278 1.00 0.00 O ATOM 667 CB SER A 52 13.367 -11.150 -1.862 1.00 0.00 C ATOM 668 OG SER A 52 14.697 -11.372 -1.402 1.00 0.00 O ATOM 0 H SER A 52 11.105 -10.327 -2.471 1.00 0.00 H new ATOM 0 HA SER A 52 13.112 -9.344 -0.753 1.00 0.00 H new ATOM 0 HB2 SER A 52 12.674 -11.744 -1.267 1.00 0.00 H new ATOM 0 HB3 SER A 52 13.278 -11.494 -2.892 1.00 0.00 H new ATOM 0 HG SER A 52 14.911 -12.326 -1.468 1.00 0.00 H new ATOM 673 N THR A 53 13.420 -8.714 -3.946 1.00 0.00 N ATOM 674 CA THR A 53 13.990 -7.729 -4.849 1.00 0.00 C ATOM 675 C THR A 53 13.573 -6.318 -4.429 1.00 0.00 C ATOM 676 O THR A 53 12.718 -5.703 -5.065 1.00 0.00 O ATOM 677 CB THR A 53 13.563 -8.090 -6.273 1.00 0.00 C ATOM 678 OG1 THR A 53 13.918 -9.463 -6.404 1.00 0.00 O ATOM 679 CG2 THR A 53 14.410 -7.383 -7.334 1.00 0.00 C ATOM 0 H THR A 53 12.676 -9.282 -4.350 1.00 0.00 H new ATOM 0 HA THR A 53 15.079 -7.738 -4.809 1.00 0.00 H new ATOM 0 HB THR A 53 12.514 -7.832 -6.414 1.00 0.00 H new ATOM 0 HG1 THR A 53 13.674 -9.780 -7.299 1.00 0.00 H new ATOM 0 HG21 THR A 53 14.066 -7.673 -8.327 1.00 0.00 H new ATOM 0 HG22 THR A 53 14.313 -6.304 -7.217 1.00 0.00 H new ATOM 0 HG23 THR A 53 15.455 -7.668 -7.214 1.00 0.00 H new ATOM 687 N THR A 54 14.197 -5.844 -3.360 1.00 0.00 N ATOM 688 CA THR A 54 13.788 -4.592 -2.748 1.00 0.00 C ATOM 689 C THR A 54 14.352 -3.406 -3.533 1.00 0.00 C ATOM 690 O THR A 54 15.256 -2.719 -3.062 1.00 0.00 O ATOM 691 CB THR A 54 14.228 -4.615 -1.283 1.00 0.00 C ATOM 692 OG1 THR A 54 13.820 -5.899 -0.818 1.00 0.00 O ATOM 693 CG2 THR A 54 13.433 -3.636 -0.418 1.00 0.00 C ATOM 0 H THR A 54 14.983 -6.305 -2.902 1.00 0.00 H new ATOM 0 HA THR A 54 12.705 -4.474 -2.775 1.00 0.00 H new ATOM 0 HB THR A 54 15.290 -4.377 -1.219 1.00 0.00 H new ATOM 0 HG1 THR A 54 12.975 -6.149 -1.247 1.00 0.00 H new ATOM 0 HG21 THR A 54 13.785 -3.692 0.612 1.00 0.00 H new ATOM 0 HG22 THR A 54 13.572 -2.622 -0.794 1.00 0.00 H new ATOM 0 HG23 THR A 54 12.375 -3.895 -0.455 1.00 0.00 H new ATOM 701 N LEU A 55 13.794 -3.202 -4.718 1.00 0.00 N ATOM 702 CA LEU A 55 14.149 -2.046 -5.524 1.00 0.00 C ATOM 703 C LEU A 55 13.424 -0.812 -4.983 1.00 0.00 C ATOM 704 O LEU A 55 12.195 -0.768 -4.964 1.00 0.00 O ATOM 705 CB LEU A 55 13.876 -2.321 -7.003 1.00 0.00 C ATOM 706 CG LEU A 55 14.146 -1.159 -7.962 1.00 0.00 C ATOM 707 CD1 LEU A 55 15.647 -0.894 -8.093 1.00 0.00 C ATOM 708 CD2 LEU A 55 13.486 -1.404 -9.320 1.00 0.00 C ATOM 0 H LEU A 55 13.099 -3.818 -5.139 1.00 0.00 H new ATOM 0 HA LEU A 55 15.218 -1.845 -5.453 1.00 0.00 H new ATOM 0 HB2 LEU A 55 14.485 -3.171 -7.313 1.00 0.00 H new ATOM 0 HB3 LEU A 55 12.833 -2.620 -7.110 1.00 0.00 H new ATOM 0 HG LEU A 55 13.696 -0.259 -7.544 1.00 0.00 H new ATOM 0 HD11 LEU A 55 15.811 -0.064 -8.780 1.00 0.00 H new ATOM 0 HD12 LEU A 55 16.059 -0.643 -7.115 1.00 0.00 H new ATOM 0 HD13 LEU A 55 16.142 -1.786 -8.477 1.00 0.00 H new ATOM 0 HD21 LEU A 55 13.693 -0.563 -9.982 1.00 0.00 H new ATOM 0 HD22 LEU A 55 13.885 -2.319 -9.759 1.00 0.00 H new ATOM 0 HD23 LEU A 55 12.409 -1.505 -9.188 1.00 0.00 H new ATOM 719 N GLY A 56 14.217 0.160 -4.557 1.00 0.00 N ATOM 720 CA GLY A 56 13.669 1.349 -3.925 1.00 0.00 C ATOM 721 C GLY A 56 12.676 2.054 -4.850 1.00 0.00 C ATOM 722 O GLY A 56 11.482 2.112 -4.557 1.00 0.00 O ATOM 0 H GLY A 56 15.234 0.149 -4.637 1.00 0.00 H new ATOM 0 HA2 GLY A 56 13.172 1.074 -2.994 1.00 0.00 H new ATOM 0 HA3 GLY A 56 14.477 2.032 -3.665 1.00 0.00 H new ATOM 726 N PRO A 57 13.219 2.587 -5.977 1.00 0.00 N ATOM 727 CA PRO A 57 12.387 3.244 -6.970 1.00 0.00 C ATOM 728 C PRO A 57 11.601 2.219 -7.792 1.00 0.00 C ATOM 729 O PRO A 57 12.002 1.869 -8.901 1.00 0.00 O ATOM 730 CB PRO A 57 13.350 4.065 -7.811 1.00 0.00 C ATOM 731 CG PRO A 57 14.730 3.480 -7.554 1.00 0.00 C ATOM 732 CD PRO A 57 14.635 2.579 -6.334 1.00 0.00 C ATOM 0 HA PRO A 57 11.625 3.883 -6.523 1.00 0.00 H new ATOM 0 HB2 PRO A 57 13.092 4.007 -8.868 1.00 0.00 H new ATOM 0 HB3 PRO A 57 13.314 5.118 -7.531 1.00 0.00 H new ATOM 0 HG2 PRO A 57 15.072 2.914 -8.421 1.00 0.00 H new ATOM 0 HG3 PRO A 57 15.456 4.275 -7.386 1.00 0.00 H new ATOM 0 HD2 PRO A 57 14.981 1.570 -6.559 1.00 0.00 H new ATOM 0 HD3 PRO A 57 15.252 2.953 -5.517 1.00 0.00 H new ATOM 737 N GLN A 58 10.497 1.766 -7.216 1.00 0.00 N ATOM 738 CA GLN A 58 9.670 0.764 -7.866 1.00 0.00 C ATOM 739 C GLN A 58 9.104 1.313 -9.177 1.00 0.00 C ATOM 740 O GLN A 58 8.524 0.569 -9.965 1.00 0.00 O ATOM 741 CB GLN A 58 8.548 0.294 -6.937 1.00 0.00 C ATOM 742 CG GLN A 58 7.394 1.298 -6.920 1.00 0.00 C ATOM 743 CD GLN A 58 6.497 1.081 -5.700 1.00 0.00 C ATOM 744 OE1 GLN A 58 6.396 1.914 -4.815 1.00 0.00 O ATOM 745 NE2 GLN A 58 5.853 -0.082 -5.703 1.00 0.00 N ATOM 0 H GLN A 58 10.156 2.075 -6.306 1.00 0.00 H new ATOM 0 HA GLN A 58 10.292 -0.101 -8.096 1.00 0.00 H new ATOM 0 HB2 GLN A 58 8.183 -0.679 -7.265 1.00 0.00 H new ATOM 0 HB3 GLN A 58 8.937 0.165 -5.927 1.00 0.00 H new ATOM 0 HG2 GLN A 58 7.791 2.313 -6.908 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.805 1.196 -7.832 1.00 0.00 H new ATOM 0 HE21 GLN A 58 5.983 -0.735 -6.476 1.00 0.00 H new ATOM 0 HE22 GLN A 58 5.229 -0.322 -4.932 1.00 0.00 H new TER 752 GLN A 58