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 10 THR OG1 : rot 93:sc= 0.496 USER MOD Set 1.2: A 14 GLN : amide:sc= 0.414 K(o=0.91,f=-4.8!) USER MOD Set 2.1: A 1 ASP N :NH3+ 176:sc= 0.393 (180deg=0.0748) USER MOD Set 2.2: A 3 ASN : amide:sc= 1.48 K(o=2.4,f=-4.5) USER MOD Set 2.3: A 44 GLN : amide:sc= 0.528 K(o=2.4,f=-4.5) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= -0.152 X(o=-0.15,f=0) 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 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 17 HIS :FLIP no HD1:sc= -0.577 F(o=-1.5,f=-0.58) USER MOD Single : A 18 LYS NZ :NH3+ -160:sc= -0.307 (180deg=-1.1) USER MOD Single : A 19 ASN : amide:sc= 0.236 K(o=0.24,f=-5.1!) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 70:sc= 0.611 USER MOD Single : A 34 LYS NZ :NH3+ 174:sc=-0.00112 (180deg=-0.0851) USER MOD Single : A 35 THR OG1 : rot 90:sc= 0.519 USER MOD Single : A 36 SER OG : rot 88:sc= 1.09 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0.745 K(o=0.75,f=-2.1) USER MOD Single : A 43 ASN : amide:sc= 0.684 K(o=0.68,f=0) USER MOD Single : A 48 SER OG : rot -52:sc= 0.194 USER MOD Single : A 52 SER OG : rot 96:sc= 1.05 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.143 USER MOD Single : A 58 GLN : amide:sc= -2.39 K(o=-2.4,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.342 -9.866 -14.360 1.00 0.00 N ATOM 2 CA ASP A 1 -4.733 -11.157 -13.821 1.00 0.00 C ATOM 3 C ASP A 1 -6.171 -11.075 -13.304 1.00 0.00 C ATOM 4 O ASP A 1 -6.669 -12.017 -12.691 1.00 0.00 O ATOM 5 CB ASP A 1 -3.834 -11.561 -12.651 1.00 0.00 C ATOM 6 CG ASP A 1 -2.341 -11.641 -12.979 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.906 -11.245 -14.071 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.603 -12.141 -12.048 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.344 -9.899 -14.650 1.00 0.00 H new ATOM 0 H2 ASP A 1 -4.935 -9.640 -15.184 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.467 -9.134 -13.632 1.00 0.00 H new ATOM 0 HA ASP A 1 -4.643 -11.896 -14.618 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -3.975 -10.846 -11.841 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.161 -12.532 -12.279 1.00 0.00 H new ATOM 13 N GLN A 2 -6.798 -9.939 -13.573 1.00 0.00 N ATOM 14 CA GLN A 2 -8.154 -9.705 -13.108 1.00 0.00 C ATOM 15 C GLN A 2 -8.238 -9.910 -11.594 1.00 0.00 C ATOM 16 O GLN A 2 -8.687 -10.958 -11.131 1.00 0.00 O ATOM 17 CB GLN A 2 -9.149 -10.606 -13.841 1.00 0.00 C ATOM 18 CG GLN A 2 -9.117 -10.347 -15.347 1.00 0.00 C ATOM 19 CD GLN A 2 -10.140 -11.222 -16.076 1.00 0.00 C ATOM 20 OE1 GLN A 2 -11.211 -10.781 -16.460 1.00 0.00 O ATOM 21 NE2 GLN A 2 -9.751 -12.483 -16.244 1.00 0.00 N ATOM 0 H GLN A 2 -6.392 -9.171 -14.107 1.00 0.00 H new ATOM 0 HA GLN A 2 -8.421 -8.672 -13.330 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -8.912 -11.651 -13.643 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -10.155 -10.429 -13.459 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -9.327 -9.296 -15.543 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -8.118 -10.550 -15.733 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -8.841 -12.786 -15.898 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -10.363 -13.146 -16.719 1.00 0.00 H new ATOM 28 N ASN A 3 -7.802 -8.893 -10.865 1.00 0.00 N ATOM 29 CA ASN A 3 -7.310 -9.098 -9.514 1.00 0.00 C ATOM 30 C ASN A 3 -7.537 -7.826 -8.695 1.00 0.00 C ATOM 31 O ASN A 3 -7.963 -6.805 -9.233 1.00 0.00 O ATOM 32 CB ASN A 3 -5.810 -9.400 -9.513 1.00 0.00 C ATOM 33 CG ASN A 3 -5.046 -8.379 -10.359 1.00 0.00 C ATOM 34 OD1 ASN A 3 -4.868 -8.534 -11.556 1.00 0.00 O ATOM 35 ND2 ASN A 3 -4.605 -7.329 -9.671 1.00 0.00 N ATOM 0 H ASN A 3 -7.779 -7.925 -11.185 1.00 0.00 H new ATOM 0 HA ASN A 3 -7.848 -9.943 -9.084 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.433 -9.386 -8.490 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.637 -10.403 -9.903 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -4.083 -6.592 -10.145 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.789 -7.261 -8.670 1.00 0.00 H new ATOM 40 N CYS A 4 -7.241 -7.929 -7.407 1.00 0.00 N ATOM 41 CA CYS A 4 -7.372 -6.788 -6.516 1.00 0.00 C ATOM 42 C CYS A 4 -6.539 -5.637 -7.083 1.00 0.00 C ATOM 43 O CYS A 4 -5.492 -5.863 -7.688 1.00 0.00 O ATOM 44 CB CYS A 4 -6.961 -7.139 -5.085 1.00 0.00 C ATOM 45 SG CYS A 4 -6.088 -5.803 -4.187 1.00 0.00 S ATOM 0 H CYS A 4 -6.911 -8.784 -6.960 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.417 -6.485 -6.460 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.854 -7.413 -4.522 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.319 -8.019 -5.112 1.00 0.00 H new ATOM 49 N ASP A 5 -7.036 -4.428 -6.868 1.00 0.00 N ATOM 50 CA ASP A 5 -6.629 -3.297 -7.685 1.00 0.00 C ATOM 51 C ASP A 5 -5.997 -2.229 -6.790 1.00 0.00 C ATOM 52 O ASP A 5 -6.254 -1.038 -6.961 1.00 0.00 O ATOM 53 CB ASP A 5 -7.831 -2.669 -8.393 1.00 0.00 C ATOM 54 CG ASP A 5 -8.680 -3.643 -9.213 1.00 0.00 C ATOM 55 OD1 ASP A 5 -9.906 -3.718 -9.045 1.00 0.00 O ATOM 56 OD2 ASP A 5 -8.024 -4.355 -10.065 1.00 0.00 O ATOM 0 H ASP A 5 -7.716 -4.207 -6.141 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.919 -3.656 -8.430 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -8.468 -2.196 -7.645 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.473 -1.879 -9.053 1.00 0.00 H new ATOM 61 N ILE A 6 -5.182 -2.693 -5.855 1.00 0.00 N ATOM 62 CA ILE A 6 -4.699 -1.832 -4.788 1.00 0.00 C ATOM 63 C ILE A 6 -5.828 -0.904 -4.337 1.00 0.00 C ATOM 64 O ILE A 6 -7.003 -1.200 -4.550 1.00 0.00 O ATOM 65 CB ILE A 6 -3.433 -1.094 -5.227 1.00 0.00 C ATOM 66 CG1 ILE A 6 -3.739 -0.102 -6.351 1.00 0.00 C ATOM 67 CG2 ILE A 6 -2.330 -2.079 -5.617 1.00 0.00 C ATOM 68 CD1 ILE A 6 -2.580 0.877 -6.551 1.00 0.00 C ATOM 0 H ILE A 6 -4.843 -3.654 -5.814 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.409 -2.425 -3.921 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.063 -0.517 -4.379 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.926 -0.644 -7.278 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.649 0.450 -6.116 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.442 -1.527 -5.925 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.087 -2.710 -4.762 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.674 -2.702 -6.442 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.824 1.570 -7.356 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.412 1.435 -5.630 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.677 0.324 -6.810 1.00 0.00 H new ATOM 78 N GLY A 7 -5.433 0.202 -3.724 1.00 0.00 N ATOM 79 CA GLY A 7 -6.289 1.375 -3.669 1.00 0.00 C ATOM 80 C GLY A 7 -7.231 1.310 -2.464 1.00 0.00 C ATOM 81 O GLY A 7 -8.026 2.222 -2.244 1.00 0.00 O ATOM 0 H GLY A 7 -4.531 0.311 -3.261 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.676 2.274 -3.608 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.872 1.448 -4.587 1.00 0.00 H new ATOM 85 N ASN A 8 -7.110 0.222 -1.717 1.00 0.00 N ATOM 86 CA ASN A 8 -8.167 -0.180 -0.804 1.00 0.00 C ATOM 87 C ASN A 8 -7.923 0.458 0.565 1.00 0.00 C ATOM 88 O ASN A 8 -8.789 1.153 1.092 1.00 0.00 O ATOM 89 CB ASN A 8 -8.188 -1.699 -0.622 1.00 0.00 C ATOM 90 CG ASN A 8 -9.202 -2.108 0.449 1.00 0.00 C ATOM 91 OD1 ASN A 8 -10.391 -2.224 0.203 1.00 0.00 O ATOM 92 ND2 ASN A 8 -8.666 -2.319 1.648 1.00 0.00 N ATOM 0 H ASN A 8 -6.297 -0.393 -1.725 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.118 0.146 -1.224 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.439 -2.179 -1.568 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.195 -2.049 -0.341 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.259 -2.596 2.430 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.662 -2.204 1.785 1.00 0.00 H new ATOM 97 N ILE A 9 -6.740 0.197 1.101 1.00 0.00 N ATOM 98 CA ILE A 9 -6.354 0.773 2.377 1.00 0.00 C ATOM 99 C ILE A 9 -5.902 2.220 2.164 1.00 0.00 C ATOM 100 O ILE A 9 -6.065 3.062 3.046 1.00 0.00 O ATOM 101 CB ILE A 9 -5.305 -0.103 3.065 1.00 0.00 C ATOM 102 CG1 ILE A 9 -5.185 0.248 4.550 1.00 0.00 C ATOM 103 CG2 ILE A 9 -3.958 -0.013 2.345 1.00 0.00 C ATOM 104 CD1 ILE A 9 -6.482 -0.075 5.295 1.00 0.00 C ATOM 0 H ILE A 9 -6.036 -0.406 0.675 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.207 0.802 3.055 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.634 -1.140 3.005 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.359 -0.307 4.993 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.952 1.307 4.660 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.230 -0.645 2.854 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.073 -0.350 1.315 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.610 1.020 2.352 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.371 0.183 6.348 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.302 0.500 4.865 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.699 -1.139 5.204 1.00 0.00 H new ATOM 114 N THR A 10 -5.345 2.465 0.987 1.00 0.00 N ATOM 115 CA THR A 10 -4.591 3.686 0.756 1.00 0.00 C ATOM 116 C THR A 10 -5.530 4.894 0.730 1.00 0.00 C ATOM 117 O THR A 10 -5.101 6.023 0.966 1.00 0.00 O ATOM 118 CB THR A 10 -3.792 3.510 -0.537 1.00 0.00 C ATOM 119 OG1 THR A 10 -4.782 3.228 -1.523 1.00 0.00 O ATOM 120 CG2 THR A 10 -2.918 2.254 -0.518 1.00 0.00 C ATOM 0 H THR A 10 -5.401 1.839 0.183 1.00 0.00 H new ATOM 0 HA THR A 10 -3.888 3.877 1.566 1.00 0.00 H new ATOM 0 HB THR A 10 -3.165 4.387 -0.698 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.061 4.062 -1.955 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.372 2.176 -1.458 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.210 2.316 0.308 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.548 1.374 -0.391 1.00 0.00 H new ATOM 128 N SER A 11 -6.793 4.616 0.442 1.00 0.00 N ATOM 129 CA SER A 11 -7.821 5.639 0.521 1.00 0.00 C ATOM 130 C SER A 11 -7.706 6.395 1.846 1.00 0.00 C ATOM 131 O SER A 11 -7.915 7.606 1.894 1.00 0.00 O ATOM 132 CB SER A 11 -9.217 5.030 0.376 1.00 0.00 C ATOM 133 OG SER A 11 -10.239 6.021 0.413 1.00 0.00 O ATOM 0 H SER A 11 -7.128 3.697 0.154 1.00 0.00 H new ATOM 0 HA SER A 11 -7.672 6.338 -0.302 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.277 4.482 -0.564 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.383 4.309 1.176 1.00 0.00 H new ATOM 0 HG SER A 11 -11.115 5.592 0.316 1.00 0.00 H new ATOM 138 N GLN A 12 -7.375 5.649 2.889 1.00 0.00 N ATOM 139 CA GLN A 12 -7.251 6.229 4.215 1.00 0.00 C ATOM 140 C GLN A 12 -5.931 6.994 4.338 1.00 0.00 C ATOM 141 O GLN A 12 -5.894 8.089 4.897 1.00 0.00 O ATOM 142 CB GLN A 12 -7.363 5.154 5.298 1.00 0.00 C ATOM 143 CG GLN A 12 -7.479 5.783 6.688 1.00 0.00 C ATOM 144 CD GLN A 12 -7.900 4.744 7.727 1.00 0.00 C ATOM 145 OE1 GLN A 12 -9.030 4.708 8.187 1.00 0.00 O ATOM 146 NE2 GLN A 12 -6.930 3.901 8.073 1.00 0.00 N ATOM 0 H GLN A 12 -7.189 4.647 2.843 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.072 6.931 4.360 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.234 4.528 5.105 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.489 4.504 5.261 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.523 6.221 6.974 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.207 6.594 6.664 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.006 3.986 7.650 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.111 3.170 8.761 1.00 0.00 H new ATOM 153 N CYS A 13 -4.880 6.386 3.808 1.00 0.00 N ATOM 154 CA CYS A 13 -3.531 6.860 4.068 1.00 0.00 C ATOM 155 C CYS A 13 -3.299 8.126 3.240 1.00 0.00 C ATOM 156 O CYS A 13 -2.598 9.038 3.677 1.00 0.00 O ATOM 157 CB CYS A 13 -2.485 5.783 3.769 1.00 0.00 C ATOM 158 SG CYS A 13 -2.895 4.118 4.407 1.00 0.00 S ATOM 0 H CYS A 13 -4.935 5.569 3.200 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.423 7.094 5.127 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.348 5.719 2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.531 6.095 4.194 1.00 0.00 H new ATOM 162 N GLN A 14 -3.900 8.141 2.059 1.00 0.00 N ATOM 163 CA GLN A 14 -3.509 9.091 1.032 1.00 0.00 C ATOM 164 C GLN A 14 -4.036 10.487 1.372 1.00 0.00 C ATOM 165 O GLN A 14 -3.373 11.487 1.100 1.00 0.00 O ATOM 166 CB GLN A 14 -3.997 8.641 -0.346 1.00 0.00 C ATOM 167 CG GLN A 14 -3.165 7.467 -0.866 1.00 0.00 C ATOM 168 CD GLN A 14 -3.833 6.816 -2.079 1.00 0.00 C ATOM 169 OE1 GLN A 14 -4.745 6.015 -1.962 1.00 0.00 O ATOM 170 NE2 GLN A 14 -3.328 7.203 -3.247 1.00 0.00 N ATOM 0 H GLN A 14 -4.655 7.510 1.791 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.420 9.133 0.999 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.046 8.350 -0.287 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.936 9.473 -1.047 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.169 7.815 -1.138 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.039 6.727 -0.075 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.564 7.878 -3.274 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.705 6.825 -4.116 1.00 0.00 H new ATOM 177 N MET A 15 -5.222 10.510 1.959 1.00 0.00 N ATOM 178 CA MET A 15 -5.899 11.767 2.231 1.00 0.00 C ATOM 179 C MET A 15 -5.452 12.351 3.573 1.00 0.00 C ATOM 180 O MET A 15 -5.559 13.555 3.796 1.00 0.00 O ATOM 181 CB MET A 15 -7.412 11.539 2.251 1.00 0.00 C ATOM 182 CG MET A 15 -7.842 10.827 3.535 1.00 0.00 C ATOM 183 SD MET A 15 -9.535 10.282 3.392 1.00 0.00 S ATOM 184 CE MET A 15 -9.809 9.682 5.051 1.00 0.00 C ATOM 0 H MET A 15 -5.733 9.678 2.255 1.00 0.00 H new ATOM 0 HA MET A 15 -5.640 12.475 1.444 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.929 12.495 2.171 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.705 10.945 1.386 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.191 9.973 3.723 1.00 0.00 H new ATOM 0 HG3 MET A 15 -7.738 11.500 4.386 1.00 0.00 H new ATOM 0 HE1 MET A 15 -10.827 9.302 5.137 1.00 0.00 H new ATOM 0 HE2 MET A 15 -9.103 8.881 5.269 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.665 10.496 5.761 1.00 0.00 H new ATOM 192 N GLN A 16 -4.963 11.468 4.432 1.00 0.00 N ATOM 193 CA GLN A 16 -4.755 11.818 5.827 1.00 0.00 C ATOM 194 C GLN A 16 -3.429 12.562 5.995 1.00 0.00 C ATOM 195 O GLN A 16 -3.412 13.726 6.393 1.00 0.00 O ATOM 196 CB GLN A 16 -4.801 10.575 6.717 1.00 0.00 C ATOM 197 CG GLN A 16 -6.244 10.216 7.081 1.00 0.00 C ATOM 198 CD GLN A 16 -6.291 8.968 7.967 1.00 0.00 C ATOM 199 OE1 GLN A 16 -5.292 8.312 8.213 1.00 0.00 O ATOM 200 NE2 GLN A 16 -7.504 8.680 8.431 1.00 0.00 N ATOM 0 H GLN A 16 -4.705 10.512 4.189 1.00 0.00 H new ATOM 0 HA GLN A 16 -5.563 12.479 6.140 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.332 9.737 6.202 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.226 10.752 7.626 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.711 11.053 7.600 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.820 10.043 6.172 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -8.298 9.272 8.186 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -7.640 7.867 9.032 1.00 0.00 H new ATOM 207 N HIS A 17 -2.348 11.861 5.682 1.00 0.00 N ATOM 208 CA HIS A 17 -1.031 12.278 6.128 1.00 0.00 C ATOM 209 C HIS A 17 -0.033 12.143 4.976 1.00 0.00 C ATOM 210 O HIS A 17 1.094 11.690 5.175 1.00 0.00 O ATOM 211 CB HIS A 17 -0.606 11.498 7.374 1.00 0.00 C ATOM 212 CG HIS A 17 -0.994 10.040 7.348 1.00 0.00 C ATOM 213 ND1 HIS A 17 -1.016 9.142 6.322 1.00 0.00 N flip ATOM 214 CD2 HIS A 17 -1.421 9.357 8.474 1.00 0.00 C flip ATOM 215 CE1 HIS A 17 -1.432 7.974 6.794 1.00 0.00 C flip ATOM 216 NE2 HIS A 17 -1.684 8.105 8.129 1.00 0.00 N flip ATOM 0 H HIS A 17 -2.359 11.007 5.125 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.058 13.328 6.420 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.476 11.573 7.486 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.051 11.966 8.252 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.522 9.774 9.465 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -1.552 7.069 6.217 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -2.016 7.369 8.752 1.00 0.00 H new ATOM 223 N LYS A 18 -0.482 12.545 3.796 1.00 0.00 N ATOM 224 CA LYS A 18 0.177 12.139 2.567 1.00 0.00 C ATOM 225 C LYS A 18 -0.148 13.147 1.462 1.00 0.00 C ATOM 226 O LYS A 18 -1.049 12.921 0.656 1.00 0.00 O ATOM 227 CB LYS A 18 -0.192 10.698 2.211 1.00 0.00 C ATOM 228 CG LYS A 18 0.663 10.182 1.052 1.00 0.00 C ATOM 229 CD LYS A 18 2.135 10.077 1.459 1.00 0.00 C ATOM 230 CE LYS A 18 2.981 11.125 0.734 1.00 0.00 C ATOM 231 NZ LYS A 18 4.388 11.058 1.186 1.00 0.00 N ATOM 0 H LYS A 18 -1.294 13.148 3.665 1.00 0.00 H new ATOM 0 HA LYS A 18 1.259 12.144 2.696 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.054 10.058 3.082 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.247 10.645 1.941 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.299 9.205 0.734 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.565 10.852 0.197 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.228 10.211 2.537 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.509 9.080 1.229 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.930 10.961 -0.342 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.579 12.120 0.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.867 11.954 0.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.415 10.897 2.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.872 10.276 0.700 1.00 0.00 H new ATOM 240 N ASN A 19 0.603 14.238 1.461 1.00 0.00 N ATOM 241 CA ASN A 19 0.552 15.181 0.356 1.00 0.00 C ATOM 242 C ASN A 19 0.833 14.439 -0.953 1.00 0.00 C ATOM 243 O ASN A 19 1.388 13.341 -0.943 1.00 0.00 O ATOM 244 CB ASN A 19 1.609 16.275 0.517 1.00 0.00 C ATOM 245 CG ASN A 19 1.278 17.489 -0.353 1.00 0.00 C ATOM 246 OD1 ASN A 19 0.250 17.555 -1.006 1.00 0.00 O ATOM 247 ND2 ASN A 19 2.204 18.443 -0.326 1.00 0.00 N ATOM 0 H ASN A 19 1.250 14.491 2.208 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.438 15.636 0.345 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.668 16.578 1.562 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.588 15.883 0.243 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.076 19.294 -0.874 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.042 18.324 0.243 1.00 0.00 H new ATOM 252 N CYS A 20 0.438 15.070 -2.049 1.00 0.00 N ATOM 253 CA CYS A 20 0.687 14.510 -3.366 1.00 0.00 C ATOM 254 C CYS A 20 -0.382 13.451 -3.647 1.00 0.00 C ATOM 255 O CYS A 20 -0.999 13.455 -4.711 1.00 0.00 O ATOM 256 CB CYS A 20 2.101 13.937 -3.479 1.00 0.00 C ATOM 257 SG CYS A 20 3.401 14.938 -2.670 1.00 0.00 S ATOM 0 H CYS A 20 -0.053 15.964 -2.052 1.00 0.00 H new ATOM 0 HA CYS A 20 0.624 15.298 -4.117 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.109 12.937 -3.044 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.350 13.828 -4.534 1.00 0.00 H new ATOM 261 N GLU A 21 -0.568 12.572 -2.674 1.00 0.00 N ATOM 262 CA GLU A 21 -1.766 11.751 -2.627 1.00 0.00 C ATOM 263 C GLU A 21 -1.669 10.611 -3.642 1.00 0.00 C ATOM 264 O GLU A 21 -2.655 10.273 -4.297 1.00 0.00 O ATOM 265 CB GLU A 21 -3.019 12.595 -2.867 1.00 0.00 C ATOM 266 CG GLU A 21 -4.258 11.918 -2.278 1.00 0.00 C ATOM 267 CD GLU A 21 -5.497 12.800 -2.446 1.00 0.00 C ATOM 268 OE1 GLU A 21 -6.303 12.568 -3.359 1.00 0.00 O ATOM 269 OE2 GLU A 21 -5.608 13.754 -1.585 1.00 0.00 O ATOM 0 H GLU A 21 0.090 12.410 -1.912 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.846 11.317 -1.630 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.890 13.580 -2.417 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.159 12.749 -3.937 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.421 10.959 -2.769 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.095 11.711 -1.220 1.00 0.00 H new ATOM 275 N ASP A 22 -0.474 10.049 -3.743 1.00 0.00 N ATOM 276 CA ASP A 22 -0.200 9.048 -4.759 1.00 0.00 C ATOM 277 C ASP A 22 0.720 7.973 -4.177 1.00 0.00 C ATOM 278 O ASP A 22 1.490 8.243 -3.256 1.00 0.00 O ATOM 279 CB ASP A 22 0.506 9.669 -5.967 1.00 0.00 C ATOM 280 CG ASP A 22 0.289 11.174 -6.140 1.00 0.00 C ATOM 281 OD1 ASP A 22 1.218 11.977 -5.963 1.00 0.00 O ATOM 282 OD2 ASP A 22 -0.908 11.517 -6.475 1.00 0.00 O ATOM 0 H ASP A 22 0.317 10.268 -3.137 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.152 8.621 -5.076 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.576 9.479 -5.881 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.164 9.162 -6.869 1.00 0.00 H new ATOM 287 N ALA A 23 0.607 6.777 -4.735 1.00 0.00 N ATOM 288 CA ALA A 23 1.560 5.720 -4.439 1.00 0.00 C ATOM 289 C ALA A 23 2.827 5.937 -5.269 1.00 0.00 C ATOM 290 O ALA A 23 3.918 5.546 -4.856 1.00 0.00 O ATOM 291 CB ALA A 23 0.912 4.360 -4.706 1.00 0.00 C ATOM 0 H ALA A 23 -0.130 6.516 -5.390 1.00 0.00 H new ATOM 0 HA ALA A 23 1.847 5.743 -3.388 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.626 3.567 -4.484 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.033 4.245 -4.072 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.614 4.298 -5.753 1.00 0.00 H new ATOM 297 N ASN A 24 2.641 6.558 -6.425 1.00 0.00 N ATOM 298 CA ASN A 24 3.692 6.606 -7.426 1.00 0.00 C ATOM 299 C ASN A 24 4.314 8.005 -7.439 1.00 0.00 C ATOM 300 O ASN A 24 4.666 8.522 -8.498 1.00 0.00 O ATOM 301 CB ASN A 24 3.136 6.324 -8.823 1.00 0.00 C ATOM 302 CG ASN A 24 2.090 5.208 -8.781 1.00 0.00 C ATOM 303 OD1 ASN A 24 2.400 4.029 -8.843 1.00 0.00 O ATOM 304 ND2 ASN A 24 0.839 5.644 -8.673 1.00 0.00 N ATOM 0 H ASN A 24 1.778 7.032 -6.690 1.00 0.00 H new ATOM 0 HA ASN A 24 4.433 5.848 -7.173 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.689 7.231 -9.231 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.949 6.041 -9.492 1.00 0.00 H new ATOM 0 HD21 ASN A 24 0.068 4.977 -8.637 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.650 6.645 -8.626 1.00 0.00 H new ATOM 309 N GLY A 25 4.430 8.577 -6.249 1.00 0.00 N ATOM 310 CA GLY A 25 4.979 9.915 -6.113 1.00 0.00 C ATOM 311 C GLY A 25 5.745 10.063 -4.797 1.00 0.00 C ATOM 312 O GLY A 25 6.863 9.566 -4.667 1.00 0.00 O ATOM 0 H GLY A 25 4.153 8.138 -5.371 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.644 10.126 -6.951 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.173 10.648 -6.153 1.00 0.00 H new ATOM 316 N CYS A 26 5.113 10.746 -3.855 1.00 0.00 N ATOM 317 CA CYS A 26 5.821 11.238 -2.684 1.00 0.00 C ATOM 318 C CYS A 26 6.029 10.066 -1.723 1.00 0.00 C ATOM 319 O CYS A 26 7.087 9.946 -1.106 1.00 0.00 O ATOM 320 CB CYS A 26 5.076 12.398 -2.020 1.00 0.00 C ATOM 321 SG CYS A 26 5.130 13.976 -2.944 1.00 0.00 S ATOM 0 H CYS A 26 4.118 10.971 -3.878 1.00 0.00 H new ATOM 0 HA CYS A 26 6.790 11.639 -2.981 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.034 12.110 -1.882 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.496 12.560 -1.027 1.00 0.00 H new ATOM 325 N ASP A 27 5.005 9.233 -1.625 1.00 0.00 N ATOM 326 CA ASP A 27 5.207 7.836 -1.282 1.00 0.00 C ATOM 327 C ASP A 27 6.236 7.734 -0.155 1.00 0.00 C ATOM 328 O ASP A 27 7.397 7.407 -0.397 1.00 0.00 O ATOM 329 CB ASP A 27 5.739 7.047 -2.480 1.00 0.00 C ATOM 330 CG ASP A 27 5.984 5.559 -2.219 1.00 0.00 C ATOM 331 OD1 ASP A 27 5.053 4.742 -2.262 1.00 0.00 O ATOM 332 OD2 ASP A 27 7.208 5.246 -1.958 1.00 0.00 O ATOM 0 H ASP A 27 4.032 9.498 -1.777 1.00 0.00 H new ATOM 0 HA ASP A 27 4.246 7.423 -0.974 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.031 7.144 -3.303 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.674 7.501 -2.809 1.00 0.00 H new ATOM 337 N THR A 28 5.773 8.022 1.053 1.00 0.00 N ATOM 338 CA THR A 28 6.624 7.910 2.225 1.00 0.00 C ATOM 339 C THR A 28 5.916 7.113 3.323 1.00 0.00 C ATOM 340 O THR A 28 6.381 6.046 3.719 1.00 0.00 O ATOM 341 CB THR A 28 7.018 9.323 2.659 1.00 0.00 C ATOM 342 OG1 THR A 28 7.956 9.740 1.671 1.00 0.00 O ATOM 343 CG2 THR A 28 7.821 9.333 3.962 1.00 0.00 C ATOM 0 H THR A 28 4.821 8.332 1.245 1.00 0.00 H new ATOM 0 HA THR A 28 7.536 7.357 2.001 1.00 0.00 H new ATOM 0 HB THR A 28 6.120 9.929 2.781 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.493 9.882 0.819 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.075 10.360 4.225 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.225 8.891 4.760 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.736 8.755 3.830 1.00 0.00 H new ATOM 351 N ILE A 29 4.802 7.663 3.785 1.00 0.00 N ATOM 352 CA ILE A 29 4.018 7.011 4.819 1.00 0.00 C ATOM 353 C ILE A 29 3.213 5.866 4.200 1.00 0.00 C ATOM 354 O ILE A 29 2.846 4.916 4.889 1.00 0.00 O ATOM 355 CB ILE A 29 3.159 8.033 5.565 1.00 0.00 C ATOM 356 CG1 ILE A 29 2.859 7.563 6.990 1.00 0.00 C ATOM 357 CG2 ILE A 29 1.880 8.348 4.786 1.00 0.00 C ATOM 358 CD1 ILE A 29 3.995 7.941 7.943 1.00 0.00 C ATOM 0 H ILE A 29 4.424 8.553 3.461 1.00 0.00 H new ATOM 0 HA ILE A 29 4.673 6.570 5.570 1.00 0.00 H new ATOM 0 HB ILE A 29 3.726 8.961 5.644 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.926 8.009 7.335 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.717 6.482 6.998 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.288 9.077 5.339 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.140 8.757 3.810 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.300 7.435 4.654 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.756 7.595 8.949 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.921 7.473 7.609 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.118 9.024 7.951 1.00 0.00 H new ATOM 368 N ILE A 30 2.965 5.995 2.905 1.00 0.00 N ATOM 369 CA ILE A 30 2.105 5.051 2.211 1.00 0.00 C ATOM 370 C ILE A 30 2.813 3.698 2.115 1.00 0.00 C ATOM 371 O ILE A 30 2.181 2.682 1.831 1.00 0.00 O ATOM 372 CB ILE A 30 1.672 5.616 0.857 1.00 0.00 C ATOM 373 CG1 ILE A 30 0.280 5.110 0.472 1.00 0.00 C ATOM 374 CG2 ILE A 30 2.711 5.313 -0.222 1.00 0.00 C ATOM 375 CD1 ILE A 30 -0.104 5.577 -0.934 1.00 0.00 C ATOM 0 H ILE A 30 3.344 6.738 2.318 1.00 0.00 H new ATOM 0 HA ILE A 30 1.185 4.890 2.772 1.00 0.00 H new ATOM 0 HB ILE A 30 1.608 6.701 0.945 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.260 4.021 0.515 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.454 5.471 1.192 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.378 5.726 -1.174 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.665 5.763 0.055 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.833 4.234 -0.317 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.097 5.204 -1.183 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.107 6.666 -0.967 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.618 5.194 -1.655 1.00 0.00 H new ATOM 385 N GLU A 31 4.116 3.731 2.354 1.00 0.00 N ATOM 386 CA GLU A 31 4.932 2.537 2.208 1.00 0.00 C ATOM 387 C GLU A 31 4.331 1.380 3.008 1.00 0.00 C ATOM 388 O GLU A 31 3.940 0.364 2.437 1.00 0.00 O ATOM 389 CB GLU A 31 6.377 2.806 2.634 1.00 0.00 C ATOM 390 CG GLU A 31 7.234 1.547 2.496 1.00 0.00 C ATOM 391 CD GLU A 31 8.693 1.834 2.856 1.00 0.00 C ATOM 392 OE1 GLU A 31 9.079 1.705 4.027 1.00 0.00 O ATOM 393 OE2 GLU A 31 9.436 2.200 1.868 1.00 0.00 O ATOM 0 H GLU A 31 4.626 4.564 2.647 1.00 0.00 H new ATOM 0 HA GLU A 31 4.944 2.256 1.155 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.797 3.605 2.023 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.397 3.152 3.668 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.843 0.764 3.145 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.175 1.173 1.474 1.00 0.00 H new ATOM 399 N GLU A 32 4.277 1.574 4.317 1.00 0.00 N ATOM 400 CA GLU A 32 3.859 0.509 5.213 1.00 0.00 C ATOM 401 C GLU A 32 2.346 0.567 5.438 1.00 0.00 C ATOM 402 O GLU A 32 1.737 -0.422 5.838 1.00 0.00 O ATOM 403 CB GLU A 32 4.613 0.584 6.543 1.00 0.00 C ATOM 404 CG GLU A 32 3.878 1.483 7.540 1.00 0.00 C ATOM 405 CD GLU A 32 3.775 2.916 7.014 1.00 0.00 C ATOM 406 OE1 GLU A 32 2.780 3.606 7.286 1.00 0.00 O ATOM 407 OE2 GLU A 32 4.773 3.308 6.298 1.00 0.00 O ATOM 0 H GLU A 32 4.515 2.452 4.779 1.00 0.00 H new ATOM 0 HA GLU A 32 4.102 -0.446 4.748 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.721 -0.417 6.961 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.619 0.969 6.374 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.879 1.087 7.725 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.404 1.479 8.495 1.00 0.00 H new ATOM 413 N CYS A 33 1.785 1.737 5.169 1.00 0.00 N ATOM 414 CA CYS A 33 0.345 1.912 5.250 1.00 0.00 C ATOM 415 C CYS A 33 -0.301 1.116 4.113 1.00 0.00 C ATOM 416 O CYS A 33 -1.422 0.631 4.249 1.00 0.00 O ATOM 417 CB CYS A 33 -0.049 3.390 5.208 1.00 0.00 C ATOM 418 SG CYS A 33 -1.671 3.773 5.962 1.00 0.00 S ATOM 0 H CYS A 33 2.302 2.573 4.895 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.016 1.535 6.207 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.719 3.971 5.718 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.060 3.719 4.169 1.00 0.00 H new ATOM 422 N LYS A 34 0.437 1.008 3.018 1.00 0.00 N ATOM 423 CA LYS A 34 0.008 0.174 1.907 1.00 0.00 C ATOM 424 C LYS A 34 0.355 -1.286 2.207 1.00 0.00 C ATOM 425 O LYS A 34 -0.534 -2.124 2.342 1.00 0.00 O ATOM 426 CB LYS A 34 0.597 0.688 0.592 1.00 0.00 C ATOM 427 CG LYS A 34 0.067 -0.114 -0.597 1.00 0.00 C ATOM 428 CD LYS A 34 0.897 0.156 -1.854 1.00 0.00 C ATOM 429 CE LYS A 34 0.475 1.468 -2.519 1.00 0.00 C ATOM 430 NZ LYS A 34 -0.704 1.252 -3.389 1.00 0.00 N ATOM 0 H LYS A 34 1.328 1.483 2.876 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.074 0.227 1.787 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.347 1.741 0.465 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.684 0.620 0.625 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.091 -1.178 -0.362 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.975 0.148 -0.782 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.954 0.200 -1.593 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.776 -0.668 -2.558 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.240 2.210 -1.756 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.301 1.866 -3.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.040 2.167 -3.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.439 0.639 -4.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.462 0.798 -2.840 1.00 0.00 H new ATOM 439 N THR A 35 1.651 -1.544 2.305 1.00 0.00 N ATOM 440 CA THR A 35 2.152 -2.905 2.208 1.00 0.00 C ATOM 441 C THR A 35 1.482 -3.796 3.256 1.00 0.00 C ATOM 442 O THR A 35 1.288 -4.989 3.029 1.00 0.00 O ATOM 443 CB THR A 35 3.675 -2.857 2.334 1.00 0.00 C ATOM 444 OG1 THR A 35 4.101 -2.176 1.157 1.00 0.00 O ATOM 445 CG2 THR A 35 4.316 -4.243 2.214 1.00 0.00 C ATOM 0 H THR A 35 2.369 -0.834 2.450 1.00 0.00 H new ATOM 0 HA THR A 35 1.905 -3.350 1.244 1.00 0.00 H new ATOM 0 HB THR A 35 3.945 -2.412 3.292 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.135 -1.212 1.331 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.398 -4.153 2.310 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.934 -4.890 3.003 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.073 -4.673 1.243 1.00 0.00 H new ATOM 453 N SER A 36 1.146 -3.181 4.380 1.00 0.00 N ATOM 454 CA SER A 36 0.558 -3.915 5.487 1.00 0.00 C ATOM 455 C SER A 36 -0.565 -4.821 4.976 1.00 0.00 C ATOM 456 O SER A 36 -0.446 -6.044 5.013 1.00 0.00 O ATOM 457 CB SER A 36 0.025 -2.962 6.559 1.00 0.00 C ATOM 458 OG SER A 36 1.052 -2.526 7.445 1.00 0.00 O ATOM 0 H SER A 36 1.270 -2.183 4.548 1.00 0.00 H new ATOM 0 HA SER A 36 1.335 -4.530 5.941 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.432 -2.096 6.079 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.759 -3.460 7.130 1.00 0.00 H new ATOM 0 HG SER A 36 1.487 -1.730 7.075 1.00 0.00 H new ATOM 463 N MET A 37 -1.630 -4.184 4.512 1.00 0.00 N ATOM 464 CA MET A 37 -2.855 -4.902 4.201 1.00 0.00 C ATOM 465 C MET A 37 -2.957 -5.189 2.701 1.00 0.00 C ATOM 466 O MET A 37 -3.867 -5.890 2.261 1.00 0.00 O ATOM 467 CB MET A 37 -4.060 -4.070 4.646 1.00 0.00 C ATOM 468 CG MET A 37 -4.366 -4.298 6.128 1.00 0.00 C ATOM 469 SD MET A 37 -5.229 -2.886 6.796 1.00 0.00 S ATOM 470 CE MET A 37 -3.844 -1.924 7.380 1.00 0.00 C ATOM 0 H MET A 37 -1.670 -3.179 4.344 1.00 0.00 H new ATOM 0 HA MET A 37 -2.842 -5.853 4.733 1.00 0.00 H new ATOM 0 HB2 MET A 37 -3.861 -3.013 4.470 1.00 0.00 H new ATOM 0 HB3 MET A 37 -4.931 -4.335 4.046 1.00 0.00 H new ATOM 0 HG2 MET A 37 -4.972 -5.196 6.249 1.00 0.00 H new ATOM 0 HG3 MET A 37 -3.440 -4.462 6.678 1.00 0.00 H new ATOM 0 HE1 MET A 37 -4.207 -1.000 7.830 1.00 0.00 H new ATOM 0 HE2 MET A 37 -3.291 -2.497 8.124 1.00 0.00 H new ATOM 0 HE3 MET A 37 -3.187 -1.686 6.543 1.00 0.00 H new ATOM 478 N VAL A 38 -2.011 -4.632 1.959 1.00 0.00 N ATOM 479 CA VAL A 38 -1.974 -4.834 0.521 1.00 0.00 C ATOM 480 C VAL A 38 -0.984 -5.953 0.193 1.00 0.00 C ATOM 481 O VAL A 38 -0.788 -6.292 -0.973 1.00 0.00 O ATOM 482 CB VAL A 38 -1.640 -3.517 -0.184 1.00 0.00 C ATOM 483 CG1 VAL A 38 -1.555 -3.712 -1.699 1.00 0.00 C ATOM 484 CG2 VAL A 38 -2.659 -2.432 0.172 1.00 0.00 C ATOM 0 H VAL A 38 -1.265 -4.041 2.327 1.00 0.00 H new ATOM 0 HA VAL A 38 -2.952 -5.146 0.154 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.662 -3.188 0.167 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.317 -2.761 -2.175 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.776 -4.439 -1.929 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.512 -4.075 -2.073 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -2.399 -1.506 -0.342 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.654 -2.752 -0.137 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.650 -2.264 1.249 1.00 0.00 H new ATOM 494 N GLU A 39 -0.387 -6.498 1.243 1.00 0.00 N ATOM 495 CA GLU A 39 0.609 -7.544 1.079 1.00 0.00 C ATOM 496 C GLU A 39 0.040 -8.693 0.243 1.00 0.00 C ATOM 497 O GLU A 39 0.693 -9.180 -0.676 1.00 0.00 O ATOM 498 CB GLU A 39 1.106 -8.045 2.436 1.00 0.00 C ATOM 499 CG GLU A 39 2.631 -7.964 2.526 1.00 0.00 C ATOM 500 CD GLU A 39 3.291 -8.744 1.388 1.00 0.00 C ATOM 501 OE1 GLU A 39 3.159 -9.976 1.323 1.00 0.00 O ATOM 502 OE2 GLU A 39 3.959 -8.026 0.551 1.00 0.00 O ATOM 0 H GLU A 39 -0.574 -6.235 2.211 1.00 0.00 H new ATOM 0 HA GLU A 39 1.464 -7.125 0.549 1.00 0.00 H new ATOM 0 HB2 GLU A 39 0.659 -7.451 3.233 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.783 -9.075 2.588 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.946 -6.921 2.487 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.964 -8.362 3.485 1.00 0.00 H new ATOM 508 N ARG A 40 -1.174 -9.092 0.596 1.00 0.00 N ATOM 509 CA ARG A 40 -1.829 -10.191 -0.093 1.00 0.00 C ATOM 510 C ARG A 40 -2.084 -9.824 -1.557 1.00 0.00 C ATOM 511 O ARG A 40 -2.270 -10.703 -2.397 1.00 0.00 O ATOM 512 CB ARG A 40 -3.158 -10.547 0.576 1.00 0.00 C ATOM 513 CG ARG A 40 -4.164 -9.403 0.439 1.00 0.00 C ATOM 514 CD ARG A 40 -5.211 -9.719 -0.631 1.00 0.00 C ATOM 515 NE ARG A 40 -6.170 -8.598 -0.746 1.00 0.00 N ATOM 516 CZ ARG A 40 -7.216 -8.582 -1.599 1.00 0.00 C ATOM 517 NH1 ARG A 40 -7.436 -9.620 -2.433 1.00 0.00 N ATOM 518 NH2 ARG A 40 -8.022 -7.536 -1.606 1.00 0.00 N ATOM 0 H ARG A 40 -1.720 -8.674 1.349 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.167 -11.055 -0.042 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.566 -11.451 0.124 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.991 -10.765 1.631 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.657 -9.231 1.396 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.641 -8.483 0.180 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -4.723 -9.891 -1.590 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.740 -10.637 -0.374 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.032 -7.787 -0.143 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.809 -10.425 -2.422 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.229 -9.600 -3.074 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.850 -6.755 -0.973 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.817 -7.509 -2.245 1.00 0.00 H new ATOM 528 N CYS A 41 -2.085 -8.525 -1.816 1.00 0.00 N ATOM 529 CA CYS A 41 -2.428 -8.025 -3.136 1.00 0.00 C ATOM 530 C CYS A 41 -1.158 -7.470 -3.784 1.00 0.00 C ATOM 531 O CYS A 41 -1.231 -6.670 -4.716 1.00 0.00 O ATOM 532 CB CYS A 41 -3.542 -6.978 -3.073 1.00 0.00 C ATOM 533 SG CYS A 41 -4.104 -6.358 -4.701 1.00 0.00 S ATOM 0 H CYS A 41 -1.854 -7.803 -1.134 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.820 -8.839 -3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.396 -7.407 -2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.195 -6.133 -2.478 1.00 0.00 H new ATOM 537 N GLN A 42 -0.024 -7.916 -3.267 1.00 0.00 N ATOM 538 CA GLN A 42 1.260 -7.503 -3.808 1.00 0.00 C ATOM 539 C GLN A 42 1.321 -7.792 -5.309 1.00 0.00 C ATOM 540 O GLN A 42 2.057 -7.133 -6.042 1.00 0.00 O ATOM 541 CB GLN A 42 2.413 -8.189 -3.070 1.00 0.00 C ATOM 542 CG GLN A 42 3.747 -7.511 -3.388 1.00 0.00 C ATOM 543 CD GLN A 42 4.922 -8.430 -3.049 1.00 0.00 C ATOM 544 OE1 GLN A 42 5.643 -8.905 -3.912 1.00 0.00 O ATOM 545 NE2 GLN A 42 5.076 -8.653 -1.747 1.00 0.00 N ATOM 0 H GLN A 42 0.033 -8.560 -2.478 1.00 0.00 H new ATOM 0 HA GLN A 42 1.366 -6.428 -3.660 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.232 -8.158 -1.996 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.458 -9.240 -3.355 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.781 -7.245 -4.445 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.831 -6.583 -2.823 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.437 -8.224 -1.077 1.00 0.00 H new ATOM 0 HE22 GLN A 42 5.833 -9.253 -1.418 1.00 0.00 H new ATOM 552 N ASN A 43 0.538 -8.777 -5.722 1.00 0.00 N ATOM 553 CA ASN A 43 0.391 -9.074 -7.137 1.00 0.00 C ATOM 554 C ASN A 43 0.344 -7.764 -7.926 1.00 0.00 C ATOM 555 O ASN A 43 1.044 -7.612 -8.926 1.00 0.00 O ATOM 556 CB ASN A 43 -0.906 -9.837 -7.409 1.00 0.00 C ATOM 557 CG ASN A 43 -1.017 -10.224 -8.884 1.00 0.00 C ATOM 558 OD1 ASN A 43 -1.773 -9.648 -9.650 1.00 0.00 O ATOM 559 ND2 ASN A 43 -0.222 -11.228 -9.240 1.00 0.00 N ATOM 0 H ASN A 43 -0.002 -9.380 -5.101 1.00 0.00 H new ATOM 0 HA ASN A 43 1.239 -9.687 -7.442 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.941 -10.734 -6.791 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.760 -9.222 -7.126 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.221 -11.560 -10.204 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.387 -11.666 -8.549 1.00 0.00 H new ATOM 564 N GLN A 44 -0.489 -6.852 -7.447 1.00 0.00 N ATOM 565 CA GLN A 44 -0.766 -5.631 -8.184 1.00 0.00 C ATOM 566 C GLN A 44 0.224 -4.534 -7.787 1.00 0.00 C ATOM 567 O GLN A 44 0.759 -3.835 -8.646 1.00 0.00 O ATOM 568 CB GLN A 44 -2.209 -5.173 -7.965 1.00 0.00 C ATOM 569 CG GLN A 44 -2.562 -4.007 -8.890 1.00 0.00 C ATOM 570 CD GLN A 44 -2.476 -4.427 -10.358 1.00 0.00 C ATOM 571 OE1 GLN A 44 -3.369 -5.051 -10.907 1.00 0.00 O ATOM 572 NE2 GLN A 44 -1.351 -4.052 -10.963 1.00 0.00 N ATOM 0 H GLN A 44 -0.981 -6.934 -6.557 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.643 -5.837 -9.247 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.890 -6.005 -8.147 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.345 -4.871 -6.926 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.569 -3.653 -8.668 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.884 -3.174 -8.706 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -0.643 -3.531 -10.446 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -1.197 -4.285 -11.944 1.00 0.00 H new ATOM 579 N GLU A 45 0.437 -4.417 -6.485 1.00 0.00 N ATOM 580 CA GLU A 45 1.133 -3.264 -5.941 1.00 0.00 C ATOM 581 C GLU A 45 2.615 -3.313 -6.316 1.00 0.00 C ATOM 582 O GLU A 45 3.273 -2.277 -6.401 1.00 0.00 O ATOM 583 CB GLU A 45 0.954 -3.179 -4.423 1.00 0.00 C ATOM 584 CG GLU A 45 2.212 -3.658 -3.695 1.00 0.00 C ATOM 585 CD GLU A 45 1.954 -3.807 -2.195 1.00 0.00 C ATOM 586 OE1 GLU A 45 1.640 -2.816 -1.519 1.00 0.00 O ATOM 587 OE2 GLU A 45 2.088 -5.004 -1.735 1.00 0.00 O ATOM 0 H GLU A 45 0.140 -5.102 -5.790 1.00 0.00 H new ATOM 0 HA GLU A 45 0.697 -2.364 -6.375 1.00 0.00 H new ATOM 0 HB2 GLU A 45 0.733 -2.151 -4.136 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.101 -3.785 -4.119 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.534 -4.613 -4.109 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.024 -2.949 -3.859 1.00 0.00 H new ATOM 593 N PHE A 46 3.099 -4.528 -6.531 1.00 0.00 N ATOM 594 CA PHE A 46 4.499 -4.728 -6.863 1.00 0.00 C ATOM 595 C PHE A 46 5.407 -3.947 -5.911 1.00 0.00 C ATOM 596 O PHE A 46 6.049 -2.979 -6.314 1.00 0.00 O ATOM 597 CB PHE A 46 4.700 -4.202 -8.286 1.00 0.00 C ATOM 598 CG PHE A 46 6.045 -4.583 -8.906 1.00 0.00 C ATOM 599 CD1 PHE A 46 6.261 -5.855 -9.337 1.00 0.00 C ATOM 600 CD2 PHE A 46 7.028 -3.649 -9.025 1.00 0.00 C ATOM 601 CE1 PHE A 46 7.511 -6.207 -9.912 1.00 0.00 C ATOM 602 CE2 PHE A 46 8.277 -4.002 -9.599 1.00 0.00 C ATOM 603 CZ PHE A 46 8.492 -5.274 -10.031 1.00 0.00 C ATOM 0 H PHE A 46 2.546 -5.384 -6.482 1.00 0.00 H new ATOM 0 HA PHE A 46 4.753 -5.785 -6.779 1.00 0.00 H new ATOM 0 HB2 PHE A 46 3.899 -4.583 -8.920 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.611 -3.116 -8.277 1.00 0.00 H new ATOM 0 HD1 PHE A 46 5.482 -6.597 -9.242 1.00 0.00 H new ATOM 0 HD2 PHE A 46 6.857 -2.639 -8.683 1.00 0.00 H new ATOM 0 HE1 PHE A 46 7.682 -7.217 -10.255 1.00 0.00 H new ATOM 0 HE2 PHE A 46 9.057 -3.261 -9.693 1.00 0.00 H new ATOM 0 HZ PHE A 46 9.442 -5.542 -10.469 1.00 0.00 H new ATOM 612 N GLU A 47 5.429 -4.396 -4.665 1.00 0.00 N ATOM 613 CA GLU A 47 6.221 -3.731 -3.643 1.00 0.00 C ATOM 614 C GLU A 47 7.704 -4.056 -3.826 1.00 0.00 C ATOM 615 O GLU A 47 8.299 -4.744 -2.998 1.00 0.00 O ATOM 616 CB GLU A 47 5.743 -4.117 -2.242 1.00 0.00 C ATOM 617 CG GLU A 47 6.276 -3.139 -1.193 1.00 0.00 C ATOM 618 CD GLU A 47 5.636 -1.759 -1.354 1.00 0.00 C ATOM 619 OE1 GLU A 47 4.491 -1.657 -1.818 1.00 0.00 O ATOM 620 OE2 GLU A 47 6.373 -0.769 -0.977 1.00 0.00 O ATOM 0 H GLU A 47 4.911 -5.212 -4.339 1.00 0.00 H new ATOM 0 HA GLU A 47 6.090 -2.654 -3.752 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.653 -4.127 -2.215 1.00 0.00 H new ATOM 0 HB3 GLU A 47 6.077 -5.127 -2.005 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.071 -3.524 -0.194 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.359 -3.055 -1.286 1.00 0.00 H new ATOM 626 N SER A 48 8.259 -3.545 -4.916 1.00 0.00 N ATOM 627 CA SER A 48 9.629 -3.866 -5.277 1.00 0.00 C ATOM 628 C SER A 48 9.819 -5.384 -5.314 1.00 0.00 C ATOM 629 O SER A 48 10.883 -5.888 -4.958 1.00 0.00 O ATOM 630 CB SER A 48 10.620 -3.230 -4.301 1.00 0.00 C ATOM 631 OG SER A 48 11.954 -3.258 -4.801 1.00 0.00 O ATOM 0 H SER A 48 7.785 -2.912 -5.560 1.00 0.00 H new ATOM 0 HA SER A 48 9.826 -3.458 -6.268 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.327 -2.198 -4.108 1.00 0.00 H new ATOM 0 HB3 SER A 48 10.579 -3.757 -3.348 1.00 0.00 H new ATOM 0 HG SER A 48 12.181 -4.171 -5.076 1.00 0.00 H new ATOM 636 N ALA A 49 8.772 -6.069 -5.747 1.00 0.00 N ATOM 637 CA ALA A 49 8.759 -7.522 -5.708 1.00 0.00 C ATOM 638 C ALA A 49 7.626 -8.042 -6.594 1.00 0.00 C ATOM 639 O ALA A 49 6.663 -7.325 -6.862 1.00 0.00 O ATOM 640 CB ALA A 49 8.629 -7.993 -4.258 1.00 0.00 C ATOM 0 H ALA A 49 7.926 -5.645 -6.127 1.00 0.00 H new ATOM 0 HA ALA A 49 9.694 -7.924 -6.099 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.619 -9.083 -4.229 1.00 0.00 H new ATOM 0 HB2 ALA A 49 9.474 -7.622 -3.678 1.00 0.00 H new ATOM 0 HB3 ALA A 49 7.701 -7.610 -3.833 1.00 0.00 H new ATOM 646 N ALA A 50 7.778 -9.286 -7.024 1.00 0.00 N ATOM 647 CA ALA A 50 6.921 -9.827 -8.066 1.00 0.00 C ATOM 648 C ALA A 50 5.589 -10.261 -7.449 1.00 0.00 C ATOM 649 O ALA A 50 4.532 -10.070 -8.048 1.00 0.00 O ATOM 650 CB ALA A 50 7.639 -10.979 -8.771 1.00 0.00 C ATOM 0 H ALA A 50 8.481 -9.935 -6.670 1.00 0.00 H new ATOM 0 HA ALA A 50 6.705 -9.068 -8.818 1.00 0.00 H new ATOM 0 HB1 ALA A 50 6.996 -11.385 -9.552 1.00 0.00 H new ATOM 0 HB2 ALA A 50 8.564 -10.613 -9.216 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.869 -11.761 -8.048 1.00 0.00 H new ATOM 656 N GLY A 51 5.683 -10.837 -6.259 1.00 0.00 N ATOM 657 CA GLY A 51 4.509 -11.366 -5.589 1.00 0.00 C ATOM 658 C GLY A 51 4.830 -11.755 -4.145 1.00 0.00 C ATOM 659 O GLY A 51 5.997 -11.885 -3.778 1.00 0.00 O ATOM 0 H GLY A 51 6.555 -10.948 -5.742 1.00 0.00 H new ATOM 0 HA2 GLY A 51 3.713 -10.621 -5.600 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.139 -12.237 -6.130 1.00 0.00 H new ATOM 663 N SER A 52 3.775 -11.931 -3.364 1.00 0.00 N ATOM 664 CA SER A 52 3.931 -12.306 -1.968 1.00 0.00 C ATOM 665 C SER A 52 4.447 -13.742 -1.867 1.00 0.00 C ATOM 666 O SER A 52 3.932 -14.640 -2.530 1.00 0.00 O ATOM 667 CB SER A 52 2.609 -12.163 -1.209 1.00 0.00 C ATOM 668 OG SER A 52 2.748 -12.493 0.171 1.00 0.00 O ATOM 0 H SER A 52 2.808 -11.821 -3.671 1.00 0.00 H new ATOM 0 HA SER A 52 4.657 -11.633 -1.512 1.00 0.00 H new ATOM 0 HB2 SER A 52 2.246 -11.139 -1.302 1.00 0.00 H new ATOM 0 HB3 SER A 52 1.858 -12.810 -1.663 1.00 0.00 H new ATOM 0 HG SER A 52 2.885 -11.674 0.691 1.00 0.00 H new ATOM 673 N THR A 53 5.460 -13.915 -1.030 1.00 0.00 N ATOM 674 CA THR A 53 6.141 -15.195 -0.933 1.00 0.00 C ATOM 675 C THR A 53 6.844 -15.526 -2.251 1.00 0.00 C ATOM 676 O THR A 53 6.494 -14.985 -3.300 1.00 0.00 O ATOM 677 CB THR A 53 5.114 -16.247 -0.512 1.00 0.00 C ATOM 678 OG1 THR A 53 5.734 -16.920 0.580 1.00 0.00 O ATOM 679 CG2 THR A 53 4.929 -17.339 -1.566 1.00 0.00 C ATOM 0 H THR A 53 5.825 -13.190 -0.413 1.00 0.00 H new ATOM 0 HA THR A 53 6.927 -15.168 -0.179 1.00 0.00 H new ATOM 0 HB THR A 53 4.157 -15.763 -0.320 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.135 -17.619 0.916 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.190 -18.060 -1.217 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.587 -16.890 -2.498 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.879 -17.846 -1.735 1.00 0.00 H new ATOM 687 N THR A 54 7.824 -16.412 -2.157 1.00 0.00 N ATOM 688 CA THR A 54 8.688 -16.697 -3.289 1.00 0.00 C ATOM 689 C THR A 54 7.874 -17.272 -4.451 1.00 0.00 C ATOM 690 O THR A 54 7.871 -16.715 -5.547 1.00 0.00 O ATOM 691 CB THR A 54 9.805 -17.628 -2.810 1.00 0.00 C ATOM 692 OG1 THR A 54 9.144 -18.543 -1.940 1.00 0.00 O ATOM 693 CG2 THR A 54 10.814 -16.916 -1.907 1.00 0.00 C ATOM 0 H THR A 54 8.039 -16.943 -1.313 1.00 0.00 H new ATOM 0 HA THR A 54 9.147 -15.787 -3.674 1.00 0.00 H new ATOM 0 HB THR A 54 10.324 -18.047 -3.672 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.794 -19.185 -1.585 1.00 0.00 H new ATOM 0 HG21 THR A 54 11.585 -17.621 -1.596 1.00 0.00 H new ATOM 0 HG22 THR A 54 11.275 -16.093 -2.454 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.303 -16.525 -1.027 1.00 0.00 H new ATOM 701 N LEU A 55 7.203 -18.378 -4.169 1.00 0.00 N ATOM 702 CA LEU A 55 6.270 -18.951 -5.125 1.00 0.00 C ATOM 703 C LEU A 55 4.939 -18.200 -5.046 1.00 0.00 C ATOM 704 O LEU A 55 3.942 -18.746 -4.576 1.00 0.00 O ATOM 705 CB LEU A 55 6.139 -20.460 -4.908 1.00 0.00 C ATOM 706 CG LEU A 55 5.826 -21.293 -6.153 1.00 0.00 C ATOM 707 CD1 LEU A 55 4.588 -20.757 -6.874 1.00 0.00 C ATOM 708 CD2 LEU A 55 7.040 -21.370 -7.080 1.00 0.00 C ATOM 0 H LEU A 55 7.286 -18.893 -3.293 1.00 0.00 H new ATOM 0 HA LEU A 55 6.644 -18.830 -6.142 1.00 0.00 H new ATOM 0 HB2 LEU A 55 7.069 -20.827 -4.475 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.354 -20.634 -4.172 1.00 0.00 H new ATOM 0 HG LEU A 55 5.598 -22.310 -5.835 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.388 -21.367 -7.755 1.00 0.00 H new ATOM 0 HD12 LEU A 55 3.730 -20.797 -6.203 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.763 -19.725 -7.179 1.00 0.00 H new ATOM 0 HD21 LEU A 55 6.791 -21.968 -7.957 1.00 0.00 H new ATOM 0 HD22 LEU A 55 7.322 -20.365 -7.394 1.00 0.00 H new ATOM 0 HD23 LEU A 55 7.873 -21.832 -6.551 1.00 0.00 H new ATOM 719 N GLY A 56 4.968 -16.960 -5.510 1.00 0.00 N ATOM 720 CA GLY A 56 3.793 -16.109 -5.443 1.00 0.00 C ATOM 721 C GLY A 56 2.899 -16.308 -6.669 1.00 0.00 C ATOM 722 O GLY A 56 3.133 -17.211 -7.471 1.00 0.00 O ATOM 0 H GLY A 56 5.787 -16.524 -5.934 1.00 0.00 H new ATOM 0 HA2 GLY A 56 3.229 -16.333 -4.537 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.099 -15.065 -5.378 1.00 0.00 H new ATOM 726 N PRO A 57 1.868 -15.428 -6.778 1.00 0.00 N ATOM 727 CA PRO A 57 1.038 -15.392 -7.970 1.00 0.00 C ATOM 728 C PRO A 57 1.775 -14.725 -9.133 1.00 0.00 C ATOM 729 O PRO A 57 1.835 -15.274 -10.231 1.00 0.00 O ATOM 730 CB PRO A 57 -0.216 -14.641 -7.553 1.00 0.00 C ATOM 731 CG PRO A 57 0.153 -13.883 -6.288 1.00 0.00 C ATOM 732 CD PRO A 57 1.468 -14.447 -5.773 1.00 0.00 C ATOM 0 HA PRO A 57 0.787 -16.387 -8.338 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -0.541 -13.957 -8.337 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.041 -15.330 -7.369 1.00 0.00 H new ATOM 0 HG2 PRO A 57 0.250 -12.817 -6.496 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.629 -13.991 -5.536 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.219 -13.664 -5.662 1.00 0.00 H new ATOM 0 HD3 PRO A 57 1.344 -14.910 -4.794 1.00 0.00 H new ATOM 737 N GLN A 58 2.320 -13.551 -8.850 1.00 0.00 N ATOM 738 CA GLN A 58 2.775 -12.663 -9.907 1.00 0.00 C ATOM 739 C GLN A 58 2.031 -12.965 -11.210 1.00 0.00 C ATOM 740 O GLN A 58 0.983 -12.382 -11.481 1.00 0.00 O ATOM 741 CB GLN A 58 4.288 -12.771 -10.102 1.00 0.00 C ATOM 742 CG GLN A 58 4.690 -14.195 -10.494 1.00 0.00 C ATOM 743 CD GLN A 58 4.791 -15.096 -9.261 1.00 0.00 C ATOM 744 OE1 GLN A 58 4.979 -14.643 -8.144 1.00 0.00 O ATOM 745 NE2 GLN A 58 4.658 -16.392 -9.527 1.00 0.00 N ATOM 0 H GLN A 58 2.457 -13.194 -7.904 1.00 0.00 H new ATOM 0 HA GLN A 58 2.553 -11.637 -9.613 1.00 0.00 H new ATOM 0 HB2 GLN A 58 4.609 -12.073 -10.875 1.00 0.00 H new ATOM 0 HB3 GLN A 58 4.798 -12.485 -9.182 1.00 0.00 H new ATOM 0 HG2 GLN A 58 3.957 -14.605 -11.189 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.648 -14.176 -11.014 1.00 0.00 H new ATOM 0 HE21 GLN A 58 4.502 -16.702 -10.486 1.00 0.00 H new ATOM 0 HE22 GLN A 58 4.712 -17.076 -8.772 1.00 0.00 H new TER 752 GLN A 58