USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 399 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 42 SER OG : rot -146:sc= 1.23 USER MOD Set 1.2: A 44 ASN : amide:sc= 1.07 K(o=2.3,f=-3.2) USER MOD Set 2.1: A 33 SER OG : rot -44:sc= 0.979 USER MOD Set 2.2: A 39 SER OG : rot 57:sc= 1.16 USER MOD Single : A 1 VAL N :NH3+ 141:sc= 0.00724 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 169:sc= 0.915 (180deg=0.817) USER MOD Single : A 4 LYS NZ :NH3+ 143:sc= 1.29 (180deg=1.08) USER MOD Single : A 6 SER OG : rot 180:sc= 0.339 USER MOD Single : A 7 HIS : no HD1:sc= -1.12! C(o=-1.1!,f=-2.3!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.316 X(o=0.32,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.408 K(o=0.41,f=-0.47) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.957 K(o=0.96,f=-0.067) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 101:sc= 1.1 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.517 8.371 -17.191 1.00 6.75 N ATOM 2 CA VAL A 1 -10.616 8.043 -15.751 1.00 6.82 C ATOM 3 C VAL A 1 -9.256 7.596 -15.224 1.00 5.50 C ATOM 4 O VAL A 1 -8.593 6.774 -15.857 1.00 4.51 O ATOM 5 CB VAL A 1 -11.740 7.024 -15.459 1.00 7.88 C ATOM 6 CG1 VAL A 1 -11.529 5.633 -16.072 1.00 8.45 C ATOM 7 CG2 VAL A 1 -11.980 6.823 -13.959 1.00 8.65 C ATOM 0 H1 VAL A 1 -11.372 8.040 -17.682 1.00 6.75 H new ATOM 0 H2 VAL A 1 -10.428 9.401 -17.307 1.00 6.75 H new ATOM 0 H3 VAL A 1 -9.681 7.903 -17.597 1.00 6.75 H new ATOM 0 HA VAL A 1 -10.901 8.945 -15.210 1.00 6.82 H new ATOM 0 HB VAL A 1 -12.605 7.485 -15.936 1.00 7.88 H new ATOM 0 HG11 VAL A 1 -12.369 4.989 -15.812 1.00 8.45 H new ATOM 0 HG12 VAL A 1 -11.460 5.720 -17.156 1.00 8.45 H new ATOM 0 HG13 VAL A 1 -10.607 5.200 -15.684 1.00 8.45 H new ATOM 0 HG21 VAL A 1 -12.780 6.097 -13.813 1.00 8.65 H new ATOM 0 HG22 VAL A 1 -11.067 6.456 -13.490 1.00 8.65 H new ATOM 0 HG23 VAL A 1 -12.264 7.773 -13.506 1.00 8.65 H new ATOM 19 N THR A 2 -8.815 8.114 -14.077 1.00 6.24 N ATOM 20 CA THR A 2 -7.566 7.679 -13.416 1.00 5.89 C ATOM 21 C THR A 2 -7.817 6.391 -12.624 1.00 4.93 C ATOM 22 O THR A 2 -8.694 6.371 -11.756 1.00 5.76 O ATOM 23 CB THR A 2 -7.017 8.767 -12.477 1.00 7.95 C ATOM 24 OG1 THR A 2 -7.062 10.040 -13.085 1.00 9.18 O ATOM 25 CG2 THR A 2 -5.564 8.518 -12.077 1.00 8.27 C ATOM 0 H THR A 2 -9.309 8.850 -13.572 1.00 6.24 H new ATOM 0 HA THR A 2 -6.823 7.495 -14.192 1.00 5.89 H new ATOM 0 HB THR A 2 -7.655 8.731 -11.594 1.00 7.95 H new ATOM 0 HG1 THR A 2 -6.709 10.711 -12.465 1.00 9.18 H new ATOM 0 HG21 THR A 2 -5.227 9.315 -11.414 1.00 8.27 H new ATOM 0 HG22 THR A 2 -5.488 7.561 -11.561 1.00 8.27 H new ATOM 0 HG23 THR A 2 -4.939 8.500 -12.970 1.00 8.27 H new ATOM 33 N LYS A 3 -7.079 5.307 -12.902 1.00 3.73 N ATOM 34 CA LYS A 3 -7.348 3.974 -12.342 1.00 2.78 C ATOM 35 C LYS A 3 -6.095 3.108 -12.226 1.00 2.31 C ATOM 36 O LYS A 3 -5.369 2.924 -13.204 1.00 2.58 O ATOM 37 CB LYS A 3 -8.371 3.265 -13.244 1.00 2.58 C ATOM 38 CG LYS A 3 -9.069 2.070 -12.582 1.00 2.80 C ATOM 39 CD LYS A 3 -10.083 2.551 -11.543 1.00 3.02 C ATOM 40 CE LYS A 3 -10.874 1.362 -10.991 1.00 3.80 C ATOM 41 NZ LYS A 3 -11.811 1.807 -9.940 1.00 4.00 N ATOM 0 H LYS A 3 -6.273 5.330 -13.526 1.00 3.73 H new ATOM 0 HA LYS A 3 -7.731 4.112 -11.331 1.00 2.78 H new ATOM 0 HB2 LYS A 3 -9.127 3.987 -13.555 1.00 2.58 H new ATOM 0 HB3 LYS A 3 -7.867 2.922 -14.147 1.00 2.58 H new ATOM 0 HG2 LYS A 3 -9.573 1.470 -13.340 1.00 2.80 H new ATOM 0 HG3 LYS A 3 -8.329 1.427 -12.106 1.00 2.80 H new ATOM 0 HD2 LYS A 3 -9.568 3.064 -10.731 1.00 3.02 H new ATOM 0 HD3 LYS A 3 -10.764 3.273 -11.995 1.00 3.02 H new ATOM 0 HE2 LYS A 3 -11.426 0.879 -11.797 1.00 3.80 H new ATOM 0 HE3 LYS A 3 -10.188 0.619 -10.584 1.00 3.80 H new ATOM 0 HZ1 LYS A 3 -12.466 1.033 -9.708 1.00 4.00 H new ATOM 0 HZ2 LYS A 3 -11.276 2.075 -9.089 1.00 4.00 H new ATOM 0 HZ3 LYS A 3 -12.352 2.627 -10.282 1.00 4.00 H new ATOM 55 N LYS A 4 -5.901 2.518 -11.047 1.00 1.99 N ATOM 56 CA LYS A 4 -4.819 1.579 -10.716 1.00 1.58 C ATOM 57 C LYS A 4 -5.286 0.133 -10.586 1.00 1.32 C ATOM 58 O LYS A 4 -6.465 -0.186 -10.751 1.00 1.39 O ATOM 59 CB LYS A 4 -4.126 2.098 -9.440 1.00 1.50 C ATOM 60 CG LYS A 4 -3.210 3.270 -9.811 1.00 1.77 C ATOM 61 CD LYS A 4 -1.712 2.932 -9.833 1.00 1.99 C ATOM 62 CE LYS A 4 -1.436 1.690 -10.693 1.00 2.73 C ATOM 63 NZ LYS A 4 -0.036 1.589 -11.160 1.00 3.08 N ATOM 0 H LYS A 4 -6.522 2.687 -10.256 1.00 1.99 H new ATOM 0 HA LYS A 4 -4.108 1.547 -11.541 1.00 1.58 H new ATOM 0 HB2 LYS A 4 -4.870 2.418 -8.711 1.00 1.50 H new ATOM 0 HB3 LYS A 4 -3.547 1.300 -8.975 1.00 1.50 H new ATOM 0 HG2 LYS A 4 -3.499 3.642 -10.794 1.00 1.77 H new ATOM 0 HG3 LYS A 4 -3.375 4.081 -9.102 1.00 1.77 H new ATOM 0 HD2 LYS A 4 -1.151 3.781 -10.224 1.00 1.99 H new ATOM 0 HD3 LYS A 4 -1.360 2.759 -8.816 1.00 1.99 H new ATOM 0 HE2 LYS A 4 -1.683 0.798 -10.117 1.00 2.73 H new ATOM 0 HE3 LYS A 4 -2.098 1.704 -11.559 1.00 2.73 H new ATOM 0 HZ1 LYS A 4 0.261 0.592 -11.155 1.00 3.08 H new ATOM 0 HZ2 LYS A 4 0.036 1.966 -12.126 1.00 3.08 H new ATOM 0 HZ3 LYS A 4 0.581 2.137 -10.528 1.00 3.08 H new ATOM 77 N ALA A 5 -4.332 -0.739 -10.277 1.00 1.14 N ATOM 78 CA ALA A 5 -4.618 -2.107 -9.864 1.00 0.91 C ATOM 79 C ALA A 5 -5.244 -2.102 -8.461 1.00 0.75 C ATOM 80 O ALA A 5 -4.961 -1.215 -7.646 1.00 0.76 O ATOM 81 CB ALA A 5 -3.328 -2.930 -9.923 1.00 0.90 C ATOM 0 H ALA A 5 -3.337 -0.516 -10.306 1.00 1.14 H new ATOM 0 HA ALA A 5 -5.339 -2.569 -10.539 1.00 0.91 H new ATOM 0 HB1 ALA A 5 -3.536 -3.955 -9.615 1.00 0.90 H new ATOM 0 HB2 ALA A 5 -2.942 -2.929 -10.942 1.00 0.90 H new ATOM 0 HB3 ALA A 5 -2.587 -2.493 -9.254 1.00 0.90 H new ATOM 87 N SER A 6 -6.104 -3.074 -8.159 1.00 0.70 N ATOM 88 CA SER A 6 -6.709 -3.126 -6.829 1.00 0.70 C ATOM 89 C SER A 6 -5.705 -3.556 -5.754 1.00 0.56 C ATOM 90 O SER A 6 -4.725 -4.257 -5.999 1.00 0.44 O ATOM 91 CB SER A 6 -8.019 -3.921 -6.803 1.00 0.79 C ATOM 92 OG SER A 6 -7.855 -5.290 -6.502 1.00 1.08 O ATOM 0 H SER A 6 -6.391 -3.816 -8.797 1.00 0.70 H new ATOM 0 HA SER A 6 -6.995 -2.106 -6.574 1.00 0.70 H new ATOM 0 HB2 SER A 6 -8.688 -3.475 -6.066 1.00 0.79 H new ATOM 0 HB3 SER A 6 -8.507 -3.829 -7.773 1.00 0.79 H new ATOM 0 HG SER A 6 -8.730 -5.732 -6.501 1.00 1.08 H new ATOM 98 N HIS A 7 -5.989 -3.131 -4.530 1.00 0.67 N ATOM 99 CA HIS A 7 -5.380 -3.567 -3.268 1.00 0.66 C ATOM 100 C HIS A 7 -5.196 -5.099 -3.213 1.00 0.59 C ATOM 101 O HIS A 7 -4.090 -5.607 -3.045 1.00 0.67 O ATOM 102 CB HIS A 7 -6.307 -3.027 -2.149 1.00 1.01 C ATOM 103 CG HIS A 7 -7.785 -3.052 -2.508 1.00 1.39 C ATOM 104 ND1 HIS A 7 -8.597 -4.190 -2.513 1.00 1.83 N ATOM 105 CD2 HIS A 7 -8.453 -2.041 -3.143 1.00 1.64 C ATOM 106 CE1 HIS A 7 -9.739 -3.827 -3.126 1.00 2.29 C ATOM 107 NE2 HIS A 7 -9.676 -2.547 -3.523 1.00 2.15 N ATOM 0 H HIS A 7 -6.703 -2.420 -4.376 1.00 0.67 H new ATOM 0 HA HIS A 7 -4.370 -3.175 -3.152 1.00 0.66 H new ATOM 0 HB2 HIS A 7 -6.152 -3.618 -1.246 1.00 1.01 H new ATOM 0 HB3 HIS A 7 -6.018 -2.003 -1.914 1.00 1.01 H new ATOM 0 HD2 HIS A 7 -8.091 -1.038 -3.314 1.00 1.64 H new ATOM 0 HE1 HIS A 7 -10.589 -4.476 -3.277 1.00 2.29 H new ATOM 0 HE2 HIS A 7 -10.407 -2.037 -4.020 1.00 2.15 H new ATOM 115 N LYS A 8 -6.279 -5.831 -3.459 1.00 0.80 N ATOM 116 CA LYS A 8 -6.362 -7.296 -3.622 1.00 0.86 C ATOM 117 C LYS A 8 -5.482 -7.833 -4.751 1.00 0.64 C ATOM 118 O LYS A 8 -4.742 -8.794 -4.548 1.00 0.73 O ATOM 119 CB LYS A 8 -7.826 -7.644 -3.863 1.00 1.07 C ATOM 120 CG LYS A 8 -8.097 -9.124 -4.146 1.00 2.03 C ATOM 121 CD LYS A 8 -7.844 -10.044 -2.947 1.00 2.79 C ATOM 122 CE LYS A 8 -8.557 -11.393 -3.126 1.00 3.70 C ATOM 123 NZ LYS A 8 -8.480 -12.213 -1.894 1.00 4.40 N ATOM 0 H LYS A 8 -7.194 -5.392 -3.559 1.00 0.80 H new ATOM 0 HA LYS A 8 -5.983 -7.771 -2.717 1.00 0.86 H new ATOM 0 HB2 LYS A 8 -8.405 -7.344 -2.989 1.00 1.07 H new ATOM 0 HB3 LYS A 8 -8.191 -7.055 -4.705 1.00 1.07 H new ATOM 0 HG2 LYS A 8 -9.132 -9.238 -4.467 1.00 2.03 H new ATOM 0 HG3 LYS A 8 -7.469 -9.446 -4.977 1.00 2.03 H new ATOM 0 HD2 LYS A 8 -6.773 -10.208 -2.830 1.00 2.79 H new ATOM 0 HD3 LYS A 8 -8.194 -9.562 -2.034 1.00 2.79 H new ATOM 0 HE2 LYS A 8 -9.602 -11.222 -3.387 1.00 3.70 H new ATOM 0 HE3 LYS A 8 -8.106 -11.937 -3.956 1.00 3.70 H new ATOM 0 HZ1 LYS A 8 -8.971 -13.117 -2.047 1.00 4.40 H new ATOM 0 HZ2 LYS A 8 -7.483 -12.395 -1.660 1.00 4.40 H new ATOM 0 HZ3 LYS A 8 -8.932 -11.703 -1.109 1.00 4.40 H new ATOM 137 N ASP A 9 -5.549 -7.225 -5.932 1.00 0.52 N ATOM 138 CA ASP A 9 -4.708 -7.561 -7.094 1.00 0.54 C ATOM 139 C ASP A 9 -3.204 -7.480 -6.755 1.00 0.51 C ATOM 140 O ASP A 9 -2.461 -8.444 -6.962 1.00 0.64 O ATOM 141 CB ASP A 9 -5.072 -6.639 -8.262 1.00 0.72 C ATOM 142 CG ASP A 9 -4.701 -7.216 -9.626 1.00 1.22 C ATOM 143 OD1 ASP A 9 -3.507 -7.472 -9.899 1.00 2.25 O ATOM 144 OD2 ASP A 9 -5.619 -7.374 -10.467 1.00 1.89 O ATOM 0 H ASP A 9 -6.203 -6.465 -6.120 1.00 0.52 H new ATOM 0 HA ASP A 9 -4.902 -8.594 -7.382 1.00 0.54 H new ATOM 0 HB2 ASP A 9 -6.144 -6.440 -8.239 1.00 0.72 H new ATOM 0 HB3 ASP A 9 -4.567 -5.682 -8.131 1.00 0.72 H new ATOM 149 N ALA A 10 -2.788 -6.397 -6.093 1.00 0.45 N ATOM 150 CA ALA A 10 -1.444 -6.188 -5.547 1.00 0.49 C ATOM 151 C ALA A 10 -1.139 -7.002 -4.266 1.00 0.54 C ATOM 152 O ALA A 10 -0.054 -6.883 -3.695 1.00 0.61 O ATOM 153 CB ALA A 10 -1.271 -4.687 -5.313 1.00 0.51 C ATOM 0 H ALA A 10 -3.407 -5.606 -5.915 1.00 0.45 H new ATOM 0 HA ALA A 10 -0.721 -6.561 -6.272 1.00 0.49 H new ATOM 0 HB1 ALA A 10 -0.279 -4.494 -4.906 1.00 0.51 H new ATOM 0 HB2 ALA A 10 -1.385 -4.156 -6.258 1.00 0.51 H new ATOM 0 HB3 ALA A 10 -2.026 -4.339 -4.608 1.00 0.51 H new ATOM 159 N GLY A 11 -2.071 -7.832 -3.796 1.00 0.62 N ATOM 160 CA GLY A 11 -1.870 -8.764 -2.687 1.00 0.81 C ATOM 161 C GLY A 11 -1.865 -8.145 -1.289 1.00 0.76 C ATOM 162 O GLY A 11 -1.232 -8.710 -0.393 1.00 0.88 O ATOM 0 H GLY A 11 -3.012 -7.875 -4.187 1.00 0.62 H new ATOM 0 HA2 GLY A 11 -2.654 -9.520 -2.726 1.00 0.81 H new ATOM 0 HA3 GLY A 11 -0.922 -9.280 -2.838 1.00 0.81 H new ATOM 166 N TYR A 12 -2.532 -7.004 -1.089 1.00 0.69 N ATOM 167 CA TYR A 12 -2.487 -6.256 0.172 1.00 0.75 C ATOM 168 C TYR A 12 -2.991 -7.025 1.400 1.00 0.94 C ATOM 169 O TYR A 12 -3.720 -8.019 1.304 1.00 1.18 O ATOM 170 CB TYR A 12 -3.126 -4.854 0.052 1.00 0.76 C ATOM 171 CG TYR A 12 -4.502 -4.682 0.687 1.00 1.22 C ATOM 172 CD1 TYR A 12 -5.552 -5.568 0.378 1.00 1.94 C ATOM 173 CD2 TYR A 12 -4.717 -3.658 1.635 1.00 2.66 C ATOM 174 CE1 TYR A 12 -6.788 -5.448 1.042 1.00 2.37 C ATOM 175 CE2 TYR A 12 -5.958 -3.533 2.295 1.00 3.14 C ATOM 176 CZ TYR A 12 -6.993 -4.446 2.007 1.00 2.48 C ATOM 177 OH TYR A 12 -8.185 -4.396 2.659 1.00 3.16 O ATOM 0 H TYR A 12 -3.121 -6.571 -1.800 1.00 0.69 H new ATOM 0 HA TYR A 12 -1.423 -6.113 0.360 1.00 0.75 H new ATOM 0 HB2 TYR A 12 -2.448 -4.129 0.503 1.00 0.76 H new ATOM 0 HB3 TYR A 12 -3.204 -4.603 -1.006 1.00 0.76 H new ATOM 0 HD1 TYR A 12 -5.410 -6.338 -0.366 1.00 1.94 H new ATOM 0 HD2 TYR A 12 -3.922 -2.962 1.858 1.00 2.66 H new ATOM 0 HE1 TYR A 12 -7.588 -6.134 0.807 1.00 2.37 H new ATOM 0 HE2 TYR A 12 -6.114 -2.744 3.015 1.00 3.14 H new ATOM 0 HH TYR A 12 -8.178 -3.652 3.296 1.00 3.16 H new ATOM 187 N GLN A 13 -2.597 -6.531 2.568 1.00 0.89 N ATOM 188 CA GLN A 13 -3.070 -6.952 3.883 1.00 0.95 C ATOM 189 C GLN A 13 -3.396 -5.724 4.739 1.00 0.93 C ATOM 190 O GLN A 13 -2.933 -4.615 4.488 1.00 0.96 O ATOM 191 CB GLN A 13 -2.044 -7.879 4.567 1.00 0.92 C ATOM 192 CG GLN A 13 -0.578 -7.497 4.308 1.00 0.88 C ATOM 193 CD GLN A 13 0.401 -8.289 5.143 1.00 0.80 C ATOM 194 OE1 GLN A 13 0.319 -9.501 5.302 1.00 0.92 O ATOM 195 NE2 GLN A 13 1.360 -7.608 5.716 1.00 0.68 N ATOM 0 H GLN A 13 -1.902 -5.787 2.627 1.00 0.89 H new ATOM 0 HA GLN A 13 -3.987 -7.530 3.764 1.00 0.95 H new ATOM 0 HB2 GLN A 13 -2.225 -7.872 5.642 1.00 0.92 H new ATOM 0 HB3 GLN A 13 -2.208 -8.900 4.223 1.00 0.92 H new ATOM 0 HG2 GLN A 13 -0.351 -7.649 3.253 1.00 0.88 H new ATOM 0 HG3 GLN A 13 -0.445 -6.435 4.513 1.00 0.88 H new ATOM 0 HE21 GLN A 13 1.421 -6.599 5.579 1.00 0.68 H new ATOM 0 HE22 GLN A 13 2.046 -8.086 6.300 1.00 0.68 H new ATOM 204 N GLU A 14 -4.171 -5.932 5.803 1.00 0.98 N ATOM 205 CA GLU A 14 -4.584 -4.871 6.733 1.00 1.02 C ATOM 206 C GLU A 14 -3.431 -4.237 7.541 1.00 0.88 C ATOM 207 O GLU A 14 -3.669 -3.298 8.308 1.00 0.92 O ATOM 208 CB GLU A 14 -5.656 -5.450 7.671 1.00 1.27 C ATOM 209 CG GLU A 14 -5.077 -6.452 8.682 1.00 1.37 C ATOM 210 CD GLU A 14 -6.183 -7.200 9.426 1.00 1.79 C ATOM 211 OE1 GLU A 14 -6.848 -6.564 10.277 1.00 1.97 O ATOM 212 OE2 GLU A 14 -6.396 -8.416 9.172 1.00 3.14 O ATOM 0 H GLU A 14 -4.536 -6.852 6.050 1.00 0.98 H new ATOM 0 HA GLU A 14 -4.979 -4.050 6.135 1.00 1.02 H new ATOM 0 HB2 GLU A 14 -6.141 -4.636 8.209 1.00 1.27 H new ATOM 0 HB3 GLU A 14 -6.426 -5.943 7.077 1.00 1.27 H new ATOM 0 HG2 GLU A 14 -4.439 -7.167 8.163 1.00 1.37 H new ATOM 0 HG3 GLU A 14 -4.447 -5.925 9.399 1.00 1.37 H new ATOM 219 N SER A 15 -2.212 -4.767 7.428 1.00 0.76 N ATOM 220 CA SER A 15 -1.055 -4.442 8.274 1.00 0.69 C ATOM 221 C SER A 15 0.286 -4.432 7.523 1.00 0.62 C ATOM 222 O SER A 15 0.404 -5.012 6.441 1.00 0.81 O ATOM 223 CB SER A 15 -0.959 -5.438 9.442 1.00 0.88 C ATOM 224 OG SER A 15 -1.213 -6.776 9.047 1.00 1.18 O ATOM 0 H SER A 15 -1.991 -5.463 6.716 1.00 0.76 H new ATOM 0 HA SER A 15 -1.229 -3.427 8.633 1.00 0.69 H new ATOM 0 HB2 SER A 15 0.035 -5.377 9.884 1.00 0.88 H new ATOM 0 HB3 SER A 15 -1.670 -5.152 10.217 1.00 0.88 H new ATOM 0 HG SER A 15 -1.138 -7.367 9.825 1.00 1.18 H new ATOM 230 N PRO A 16 1.340 -3.838 8.115 1.00 0.49 N ATOM 231 CA PRO A 16 2.707 -3.969 7.620 1.00 0.42 C ATOM 232 C PRO A 16 3.181 -5.428 7.592 1.00 0.43 C ATOM 233 O PRO A 16 2.865 -6.210 8.493 1.00 0.50 O ATOM 234 CB PRO A 16 3.583 -3.163 8.579 1.00 0.39 C ATOM 235 CG PRO A 16 2.619 -2.240 9.317 1.00 0.46 C ATOM 236 CD PRO A 16 1.305 -3.014 9.314 1.00 0.50 C ATOM 0 HA PRO A 16 2.766 -3.607 6.593 1.00 0.42 H new ATOM 0 HB2 PRO A 16 4.112 -3.816 9.273 1.00 0.39 H new ATOM 0 HB3 PRO A 16 4.339 -2.593 8.038 1.00 0.39 H new ATOM 0 HG2 PRO A 16 2.960 -2.033 10.332 1.00 0.46 H new ATOM 0 HG3 PRO A 16 2.519 -1.279 8.812 1.00 0.46 H new ATOM 0 HD2 PRO A 16 1.210 -3.628 10.209 1.00 0.50 H new ATOM 0 HD3 PRO A 16 0.451 -2.337 9.300 1.00 0.50 H new ATOM 244 N ASN A 17 4.016 -5.774 6.613 1.00 0.48 N ATOM 245 CA ASN A 17 4.768 -7.029 6.589 1.00 0.49 C ATOM 246 C ASN A 17 6.130 -6.816 7.269 1.00 0.44 C ATOM 247 O ASN A 17 7.157 -6.627 6.607 1.00 0.59 O ATOM 248 CB ASN A 17 4.855 -7.536 5.141 1.00 0.59 C ATOM 249 CG ASN A 17 5.787 -8.729 4.981 1.00 0.72 C ATOM 250 OD1 ASN A 17 5.967 -9.534 5.888 1.00 0.83 O ATOM 251 ND2 ASN A 17 6.410 -8.887 3.841 1.00 1.03 N ATOM 0 H ASN A 17 4.192 -5.182 5.802 1.00 0.48 H new ATOM 0 HA ASN A 17 4.265 -7.811 7.157 1.00 0.49 H new ATOM 0 HB2 ASN A 17 3.858 -7.813 4.799 1.00 0.59 H new ATOM 0 HB3 ASN A 17 5.199 -6.725 4.499 1.00 0.59 H new ATOM 0 HD21 ASN A 17 7.042 -9.677 3.710 1.00 1.03 H new ATOM 0 HD22 ASN A 17 6.264 -8.220 3.083 1.00 1.03 H new ATOM 258 N GLY A 18 6.127 -6.789 8.604 1.00 0.55 N ATOM 259 CA GLY A 18 7.302 -6.444 9.401 1.00 0.74 C ATOM 260 C GLY A 18 7.753 -5.016 9.100 1.00 0.77 C ATOM 261 O GLY A 18 7.014 -4.059 9.329 1.00 1.09 O ATOM 0 H GLY A 18 5.303 -7.008 9.164 1.00 0.55 H new ATOM 0 HA2 GLY A 18 7.071 -6.543 10.462 1.00 0.74 H new ATOM 0 HA3 GLY A 18 8.112 -7.141 9.185 1.00 0.74 H new ATOM 265 N ALA A 19 8.950 -4.867 8.538 1.00 0.72 N ATOM 266 CA ALA A 19 9.540 -3.569 8.226 1.00 0.82 C ATOM 267 C ALA A 19 8.809 -2.795 7.112 1.00 0.76 C ATOM 268 O ALA A 19 8.927 -1.565 7.081 1.00 1.10 O ATOM 269 CB ALA A 19 11.017 -3.775 7.871 1.00 1.00 C ATOM 0 H ALA A 19 9.545 -5.655 8.283 1.00 0.72 H new ATOM 0 HA ALA A 19 9.438 -2.944 9.113 1.00 0.82 H new ATOM 0 HB1 ALA A 19 11.472 -2.813 7.635 1.00 1.00 H new ATOM 0 HB2 ALA A 19 11.536 -4.224 8.718 1.00 1.00 H new ATOM 0 HB3 ALA A 19 11.095 -4.435 7.007 1.00 1.00 H new ATOM 275 N LYS A 20 8.049 -3.456 6.219 1.00 0.47 N ATOM 276 CA LYS A 20 7.441 -2.805 5.043 1.00 0.47 C ATOM 277 C LYS A 20 5.972 -2.437 5.269 1.00 0.40 C ATOM 278 O LYS A 20 5.164 -3.303 5.611 1.00 0.41 O ATOM 279 CB LYS A 20 7.574 -3.673 3.780 1.00 0.52 C ATOM 280 CG LYS A 20 8.985 -4.208 3.470 1.00 0.64 C ATOM 281 CD LYS A 20 9.126 -5.679 3.880 1.00 0.68 C ATOM 282 CE LYS A 20 10.436 -6.275 3.361 1.00 0.87 C ATOM 283 NZ LYS A 20 10.405 -7.750 3.454 1.00 1.61 N ATOM 0 H LYS A 20 7.840 -4.452 6.291 1.00 0.47 H new ATOM 0 HA LYS A 20 7.998 -1.880 4.893 1.00 0.47 H new ATOM 0 HB2 LYS A 20 6.898 -4.523 3.875 1.00 0.52 H new ATOM 0 HB3 LYS A 20 7.233 -3.089 2.925 1.00 0.52 H new ATOM 0 HG2 LYS A 20 9.190 -4.104 2.404 1.00 0.64 H new ATOM 0 HG3 LYS A 20 9.727 -3.609 3.997 1.00 0.64 H new ATOM 0 HD2 LYS A 20 9.091 -5.761 4.966 1.00 0.68 H new ATOM 0 HD3 LYS A 20 8.284 -6.250 3.490 1.00 0.68 H new ATOM 0 HE2 LYS A 20 10.595 -5.973 2.326 1.00 0.87 H new ATOM 0 HE3 LYS A 20 11.274 -5.886 3.939 1.00 0.87 H new ATOM 0 HZ1 LYS A 20 11.301 -8.139 3.098 1.00 1.61 H new ATOM 0 HZ2 LYS A 20 10.275 -8.033 4.446 1.00 1.61 H new ATOM 0 HZ3 LYS A 20 9.617 -8.117 2.883 1.00 1.61 H new ATOM 297 N ARG A 21 5.617 -1.173 5.022 1.00 0.43 N ATOM 298 CA ARG A 21 4.237 -0.648 5.001 1.00 0.41 C ATOM 299 C ARG A 21 4.092 0.474 3.975 1.00 0.51 C ATOM 300 O ARG A 21 5.083 1.130 3.669 1.00 0.95 O ATOM 301 CB ARG A 21 3.832 -0.189 6.420 1.00 0.59 C ATOM 302 CG ARG A 21 3.873 1.328 6.663 1.00 0.64 C ATOM 303 CD ARG A 21 3.584 1.668 8.126 1.00 0.81 C ATOM 304 NE ARG A 21 3.300 3.104 8.287 1.00 0.86 N ATOM 305 CZ ARG A 21 3.672 3.875 9.297 1.00 1.50 C ATOM 306 NH1 ARG A 21 4.336 3.425 10.320 1.00 2.22 N ATOM 307 NH2 ARG A 21 3.385 5.141 9.326 1.00 1.61 N ATOM 0 H ARG A 21 6.309 -0.451 4.822 1.00 0.43 H new ATOM 0 HA ARG A 21 3.558 -1.443 4.694 1.00 0.41 H new ATOM 0 HB2 ARG A 21 2.822 -0.544 6.623 1.00 0.59 H new ATOM 0 HB3 ARG A 21 4.491 -0.673 7.141 1.00 0.59 H new ATOM 0 HG2 ARG A 21 4.853 1.716 6.385 1.00 0.64 H new ATOM 0 HG3 ARG A 21 3.141 1.820 6.022 1.00 0.64 H new ATOM 0 HD2 ARG A 21 2.734 1.084 8.478 1.00 0.81 H new ATOM 0 HD3 ARG A 21 4.439 1.391 8.743 1.00 0.81 H new ATOM 0 HE ARG A 21 2.762 3.550 7.544 1.00 0.86 H new ATOM 0 HH11 ARG A 21 4.592 2.439 10.368 1.00 2.22 H new ATOM 0 HH12 ARG A 21 4.601 4.058 11.075 1.00 2.22 H new ATOM 0 HH21 ARG A 21 2.861 5.563 8.559 1.00 1.61 H new ATOM 0 HH22 ARG A 21 3.683 5.714 10.116 1.00 1.61 H new ATOM 321 N CYS A 22 2.858 0.785 3.576 1.00 0.40 N ATOM 322 CA CYS A 22 2.529 1.907 2.700 1.00 0.51 C ATOM 323 C CYS A 22 3.191 3.242 3.082 1.00 0.77 C ATOM 324 O CYS A 22 3.986 3.729 2.302 1.00 1.28 O ATOM 325 CB CYS A 22 1.011 1.998 2.640 1.00 0.47 C ATOM 326 SG CYS A 22 0.386 0.458 1.953 1.00 0.30 S ATOM 0 H CYS A 22 2.039 0.248 3.862 1.00 0.40 H new ATOM 0 HA CYS A 22 2.947 1.712 1.712 1.00 0.51 H new ATOM 0 HB2 CYS A 22 0.600 2.165 3.636 1.00 0.47 H new ATOM 0 HB3 CYS A 22 0.704 2.842 2.023 1.00 0.47 H new ATOM 331 N GLY A 23 2.934 3.798 4.272 1.00 0.95 N ATOM 332 CA GLY A 23 3.710 4.848 4.965 1.00 1.18 C ATOM 333 C GLY A 23 4.439 5.872 4.085 1.00 1.67 C ATOM 334 O GLY A 23 3.929 6.965 3.830 1.00 2.52 O ATOM 0 H GLY A 23 2.123 3.510 4.819 1.00 0.95 H new ATOM 0 HA2 GLY A 23 3.032 5.390 5.625 1.00 1.18 H new ATOM 0 HA3 GLY A 23 4.450 4.359 5.599 1.00 1.18 H new ATOM 338 N THR A 24 5.644 5.508 3.644 1.00 1.81 N ATOM 339 CA THR A 24 6.374 6.131 2.526 1.00 2.77 C ATOM 340 C THR A 24 6.592 5.177 1.332 1.00 2.64 C ATOM 341 O THR A 24 6.600 5.657 0.195 1.00 3.73 O ATOM 342 CB THR A 24 7.705 6.727 3.020 1.00 3.64 C ATOM 343 OG1 THR A 24 8.352 5.881 3.954 1.00 3.63 O ATOM 344 CG2 THR A 24 7.465 8.053 3.741 1.00 4.63 C ATOM 0 H THR A 24 6.164 4.740 4.070 1.00 1.81 H new ATOM 0 HA THR A 24 5.745 6.937 2.148 1.00 2.77 H new ATOM 0 HB THR A 24 8.324 6.855 2.132 1.00 3.64 H new ATOM 0 HG1 THR A 24 9.193 6.294 4.242 1.00 3.63 H new ATOM 0 HG21 THR A 24 8.417 8.459 4.083 1.00 4.63 H new ATOM 0 HG22 THR A 24 6.994 8.759 3.057 1.00 4.63 H new ATOM 0 HG23 THR A 24 6.812 7.888 4.598 1.00 4.63 H new ATOM 352 N CYS A 25 6.721 3.857 1.558 1.00 1.55 N ATOM 353 CA CYS A 25 6.919 2.772 0.573 1.00 1.24 C ATOM 354 C CYS A 25 8.023 3.097 -0.460 1.00 0.96 C ATOM 355 O CYS A 25 8.875 3.970 -0.254 1.00 2.03 O ATOM 356 CB CYS A 25 5.550 2.347 0.000 1.00 1.26 C ATOM 357 SG CYS A 25 5.564 1.014 -1.241 1.00 0.57 S ATOM 0 H CYS A 25 6.687 3.490 2.509 1.00 1.55 H new ATOM 0 HA CYS A 25 7.324 1.888 1.066 1.00 1.24 H new ATOM 0 HB2 CYS A 25 4.916 2.034 0.829 1.00 1.26 H new ATOM 0 HB3 CYS A 25 5.081 3.224 -0.447 1.00 1.26 H new ATOM 362 N ARG A 26 8.001 2.391 -1.588 1.00 1.21 N ATOM 363 CA ARG A 26 8.547 2.819 -2.885 1.00 1.75 C ATOM 364 C ARG A 26 7.462 3.403 -3.802 1.00 1.55 C ATOM 365 O ARG A 26 7.781 3.853 -4.901 1.00 2.19 O ATOM 366 CB ARG A 26 9.272 1.631 -3.533 1.00 2.46 C ATOM 367 CG ARG A 26 10.654 1.411 -2.903 1.00 2.92 C ATOM 368 CD ARG A 26 11.289 0.133 -3.458 1.00 4.33 C ATOM 369 NE ARG A 26 12.759 0.193 -3.409 1.00 5.23 N ATOM 370 CZ ARG A 26 13.566 -0.549 -2.678 1.00 6.40 C ATOM 371 NH1 ARG A 26 13.157 -1.337 -1.730 1.00 6.98 N ATOM 372 NH2 ARG A 26 14.845 -0.516 -2.882 1.00 7.42 N ATOM 0 H ARG A 26 7.584 1.461 -1.631 1.00 1.21 H new ATOM 0 HA ARG A 26 9.261 3.626 -2.723 1.00 1.75 H new ATOM 0 HB2 ARG A 26 8.670 0.729 -3.420 1.00 2.46 H new ATOM 0 HB3 ARG A 26 9.382 1.809 -4.603 1.00 2.46 H new ATOM 0 HG2 ARG A 26 11.297 2.266 -3.111 1.00 2.92 H new ATOM 0 HG3 ARG A 26 10.561 1.339 -1.819 1.00 2.92 H new ATOM 0 HD2 ARG A 26 10.940 -0.726 -2.885 1.00 4.33 H new ATOM 0 HD3 ARG A 26 10.965 -0.018 -4.488 1.00 4.33 H new ATOM 0 HE ARG A 26 13.203 0.888 -4.009 1.00 5.23 H new ATOM 0 HH11 ARG A 26 12.162 -1.405 -1.518 1.00 6.98 H new ATOM 0 HH12 ARG A 26 13.831 -1.887 -1.198 1.00 6.98 H new ATOM 0 HH21 ARG A 26 15.230 0.086 -3.610 1.00 7.42 H new ATOM 0 HH22 ARG A 26 15.467 -1.092 -2.314 1.00 7.42 H new ATOM 386 N GLN A 27 6.186 3.348 -3.407 1.00 0.93 N ATOM 387 CA GLN A 27 5.041 3.695 -4.265 1.00 1.16 C ATOM 388 C GLN A 27 3.923 4.504 -3.575 1.00 1.14 C ATOM 389 O GLN A 27 2.954 4.854 -4.242 1.00 2.02 O ATOM 390 CB GLN A 27 4.473 2.393 -4.872 1.00 1.57 C ATOM 391 CG GLN A 27 5.400 1.669 -5.867 1.00 2.14 C ATOM 392 CD GLN A 27 5.518 2.375 -7.215 1.00 2.31 C ATOM 393 OE1 GLN A 27 4.840 2.046 -8.180 1.00 3.35 O ATOM 394 NE2 GLN A 27 6.381 3.357 -7.342 1.00 2.84 N ATOM 0 H GLN A 27 5.912 3.057 -2.469 1.00 0.93 H new ATOM 0 HA GLN A 27 5.422 4.365 -5.036 1.00 1.16 H new ATOM 0 HB2 GLN A 27 4.234 1.707 -4.059 1.00 1.57 H new ATOM 0 HB3 GLN A 27 3.536 2.626 -5.378 1.00 1.57 H new ATOM 0 HG2 GLN A 27 6.393 1.578 -5.426 1.00 2.14 H new ATOM 0 HG3 GLN A 27 5.028 0.657 -6.027 1.00 2.14 H new ATOM 0 HE21 GLN A 27 6.952 3.641 -6.546 1.00 2.84 H new ATOM 0 HE22 GLN A 27 6.480 3.836 -8.237 1.00 2.84 H new ATOM 403 N PHE A 28 4.009 4.850 -2.286 1.00 0.75 N ATOM 404 CA PHE A 28 2.893 5.532 -1.608 1.00 0.72 C ATOM 405 C PHE A 28 2.727 6.986 -2.063 1.00 0.76 C ATOM 406 O PHE A 28 3.690 7.651 -2.462 1.00 0.96 O ATOM 407 CB PHE A 28 3.027 5.435 -0.089 1.00 0.71 C ATOM 408 CG PHE A 28 1.777 5.819 0.691 1.00 0.69 C ATOM 409 CD1 PHE A 28 0.616 5.028 0.591 1.00 1.92 C ATOM 410 CD2 PHE A 28 1.774 6.946 1.536 1.00 1.54 C ATOM 411 CE1 PHE A 28 -0.532 5.351 1.337 1.00 2.07 C ATOM 412 CE2 PHE A 28 0.626 7.267 2.284 1.00 1.48 C ATOM 413 CZ PHE A 28 -0.529 6.474 2.180 1.00 0.96 C ATOM 0 H PHE A 28 4.823 4.675 -1.697 1.00 0.75 H new ATOM 0 HA PHE A 28 1.982 5.010 -1.901 1.00 0.72 H new ATOM 0 HB2 PHE A 28 3.301 4.413 0.172 1.00 0.71 H new ATOM 0 HB3 PHE A 28 3.848 6.077 0.230 1.00 0.71 H new ATOM 0 HD1 PHE A 28 0.607 4.168 -0.062 1.00 1.92 H new ATOM 0 HD2 PHE A 28 2.655 7.566 1.610 1.00 1.54 H new ATOM 0 HE1 PHE A 28 -1.416 4.735 1.261 1.00 2.07 H new ATOM 0 HE2 PHE A 28 0.633 8.125 2.940 1.00 1.48 H new ATOM 0 HZ PHE A 28 -1.412 6.728 2.747 1.00 0.96 H new ATOM 423 N ARG A 29 1.494 7.491 -2.002 1.00 0.70 N ATOM 424 CA ARG A 29 1.089 8.787 -2.553 1.00 0.77 C ATOM 425 C ARG A 29 0.157 9.492 -1.540 1.00 0.81 C ATOM 426 O ARG A 29 -1.058 9.304 -1.584 1.00 0.88 O ATOM 427 CB ARG A 29 0.481 8.489 -3.938 1.00 0.78 C ATOM 428 CG ARG A 29 0.110 9.716 -4.762 1.00 0.98 C ATOM 429 CD ARG A 29 1.341 10.512 -5.210 1.00 1.21 C ATOM 430 NE ARG A 29 0.935 11.680 -6.010 1.00 1.45 N ATOM 431 CZ ARG A 29 1.574 12.213 -7.032 1.00 2.38 C ATOM 432 NH1 ARG A 29 2.784 11.889 -7.379 1.00 3.24 N ATOM 433 NH2 ARG A 29 0.976 13.104 -7.763 1.00 2.67 N ATOM 0 H ARG A 29 0.724 6.994 -1.554 1.00 0.70 H new ATOM 0 HA ARG A 29 1.906 9.492 -2.703 1.00 0.77 H new ATOM 0 HB2 ARG A 29 1.192 7.890 -4.508 1.00 0.78 H new ATOM 0 HB3 ARG A 29 -0.412 7.879 -3.801 1.00 0.78 H new ATOM 0 HG2 ARG A 29 -0.457 9.404 -5.639 1.00 0.98 H new ATOM 0 HG3 ARG A 29 -0.543 10.361 -4.174 1.00 0.98 H new ATOM 0 HD2 ARG A 29 1.907 10.840 -4.338 1.00 1.21 H new ATOM 0 HD3 ARG A 29 2.001 9.873 -5.797 1.00 1.21 H new ATOM 0 HE ARG A 29 0.059 12.128 -5.742 1.00 1.45 H new ATOM 0 HH11 ARG A 29 3.295 11.184 -6.848 1.00 3.24 H new ATOM 0 HH12 ARG A 29 3.222 12.340 -8.182 1.00 3.24 H new ATOM 0 HH21 ARG A 29 0.020 13.385 -7.544 1.00 2.67 H new ATOM 0 HH22 ARG A 29 1.462 13.523 -8.556 1.00 2.67 H new ATOM 447 N PRO A 30 0.710 10.227 -0.557 1.00 0.89 N ATOM 448 CA PRO A 30 -0.007 10.609 0.663 1.00 1.04 C ATOM 449 C PRO A 30 -1.102 11.678 0.452 1.00 1.11 C ATOM 450 O PRO A 30 -1.016 12.481 -0.484 1.00 1.16 O ATOM 451 CB PRO A 30 1.074 11.075 1.647 1.00 1.42 C ATOM 452 CG PRO A 30 2.212 11.539 0.743 1.00 1.29 C ATOM 453 CD PRO A 30 2.117 10.580 -0.437 1.00 1.02 C ATOM 0 HA PRO A 30 -0.570 9.756 1.043 1.00 1.04 H new ATOM 0 HB2 PRO A 30 0.714 11.883 2.284 1.00 1.42 H new ATOM 0 HB3 PRO A 30 1.391 10.267 2.306 1.00 1.42 H new ATOM 0 HG2 PRO A 30 2.085 12.576 0.433 1.00 1.29 H new ATOM 0 HG3 PRO A 30 3.179 11.472 1.242 1.00 1.29 H new ATOM 0 HD2 PRO A 30 2.480 11.049 -1.351 1.00 1.02 H new ATOM 0 HD3 PRO A 30 2.728 9.693 -0.269 1.00 1.02 H new ATOM 461 N PRO A 31 -2.107 11.741 1.353 1.00 1.30 N ATOM 462 CA PRO A 31 -2.232 10.954 2.588 1.00 1.40 C ATOM 463 C PRO A 31 -2.909 9.580 2.421 1.00 1.10 C ATOM 464 O PRO A 31 -2.923 8.802 3.380 1.00 1.02 O ATOM 465 CB PRO A 31 -3.044 11.857 3.525 1.00 1.81 C ATOM 466 CG PRO A 31 -4.000 12.561 2.566 1.00 1.81 C ATOM 467 CD PRO A 31 -3.126 12.784 1.334 1.00 1.58 C ATOM 0 HA PRO A 31 -1.243 10.694 2.966 1.00 1.40 H new ATOM 0 HB2 PRO A 31 -3.579 11.281 4.280 1.00 1.81 H new ATOM 0 HB3 PRO A 31 -2.408 12.566 4.056 1.00 1.81 H new ATOM 0 HG2 PRO A 31 -4.872 11.948 2.339 1.00 1.81 H new ATOM 0 HG3 PRO A 31 -4.369 13.501 2.977 1.00 1.81 H new ATOM 0 HD2 PRO A 31 -3.720 12.729 0.422 1.00 1.58 H new ATOM 0 HD3 PRO A 31 -2.669 13.773 1.357 1.00 1.58 H new ATOM 475 N SER A 32 -3.500 9.269 1.261 1.00 1.04 N ATOM 476 CA SER A 32 -4.403 8.110 1.114 1.00 0.89 C ATOM 477 C SER A 32 -4.426 7.442 -0.270 1.00 0.85 C ATOM 478 O SER A 32 -5.368 6.710 -0.558 1.00 0.91 O ATOM 479 CB SER A 32 -5.819 8.499 1.573 1.00 1.13 C ATOM 480 OG SER A 32 -6.318 9.605 0.842 1.00 1.98 O ATOM 0 H SER A 32 -3.371 9.805 0.403 1.00 1.04 H new ATOM 0 HA SER A 32 -3.987 7.336 1.759 1.00 0.89 H new ATOM 0 HB2 SER A 32 -6.489 7.648 1.449 1.00 1.13 H new ATOM 0 HB3 SER A 32 -5.804 8.741 2.636 1.00 1.13 H new ATOM 0 HG SER A 32 -7.220 9.825 1.157 1.00 1.98 H new ATOM 486 N SER A 33 -3.421 7.646 -1.122 1.00 0.80 N ATOM 487 CA SER A 33 -3.310 7.024 -2.455 1.00 0.73 C ATOM 488 C SER A 33 -2.011 6.218 -2.612 1.00 0.62 C ATOM 489 O SER A 33 -1.116 6.269 -1.770 1.00 0.62 O ATOM 490 CB SER A 33 -3.397 8.087 -3.555 1.00 0.79 C ATOM 491 OG SER A 33 -4.589 8.851 -3.476 1.00 0.95 O ATOM 0 H SER A 33 -2.638 8.263 -0.905 1.00 0.80 H new ATOM 0 HA SER A 33 -4.146 6.331 -2.553 1.00 0.73 H new ATOM 0 HB2 SER A 33 -2.537 8.752 -3.482 1.00 0.79 H new ATOM 0 HB3 SER A 33 -3.343 7.602 -4.530 1.00 0.79 H new ATOM 0 HG SER A 33 -5.350 8.254 -3.318 1.00 0.95 H new ATOM 497 N CYS A 34 -1.883 5.480 -3.718 1.00 0.56 N ATOM 498 CA CYS A 34 -0.688 4.705 -4.067 1.00 0.44 C ATOM 499 C CYS A 34 -0.423 4.692 -5.589 1.00 0.60 C ATOM 500 O CYS A 34 -1.331 4.898 -6.395 1.00 0.87 O ATOM 501 CB CYS A 34 -0.884 3.309 -3.470 1.00 0.28 C ATOM 502 SG CYS A 34 0.367 2.148 -3.974 1.00 0.43 S ATOM 0 H CYS A 34 -2.626 5.403 -4.413 1.00 0.56 H new ATOM 0 HA CYS A 34 0.210 5.161 -3.651 1.00 0.44 H new ATOM 0 HB2 CYS A 34 -0.885 3.383 -2.383 1.00 0.28 H new ATOM 0 HB3 CYS A 34 -1.862 2.929 -3.764 1.00 0.28 H new ATOM 507 N ILE A 35 0.832 4.472 -5.982 1.00 0.58 N ATOM 508 CA ILE A 35 1.295 4.331 -7.377 1.00 0.79 C ATOM 509 C ILE A 35 1.273 2.853 -7.811 1.00 0.80 C ATOM 510 O ILE A 35 1.309 2.559 -9.002 1.00 1.05 O ATOM 511 CB ILE A 35 2.668 5.032 -7.574 1.00 1.10 C ATOM 512 CG1 ILE A 35 2.556 6.528 -7.184 1.00 1.24 C ATOM 513 CG2 ILE A 35 3.185 4.929 -9.023 1.00 1.45 C ATOM 514 CD1 ILE A 35 3.869 7.312 -7.254 1.00 1.84 C ATOM 0 H ILE A 35 1.595 4.382 -5.311 1.00 0.58 H new ATOM 0 HA ILE A 35 0.603 4.845 -8.045 1.00 0.79 H new ATOM 0 HB ILE A 35 3.381 4.518 -6.929 1.00 1.10 H new ATOM 0 HG12 ILE A 35 1.829 7.006 -7.840 1.00 1.24 H new ATOM 0 HG13 ILE A 35 2.163 6.596 -6.170 1.00 1.24 H new ATOM 0 HG21 ILE A 35 4.147 5.436 -9.103 1.00 1.45 H new ATOM 0 HG22 ILE A 35 3.304 3.880 -9.293 1.00 1.45 H new ATOM 0 HG23 ILE A 35 2.470 5.399 -9.699 1.00 1.45 H new ATOM 0 HD11 ILE A 35 3.690 8.347 -6.964 1.00 1.84 H new ATOM 0 HD12 ILE A 35 4.596 6.865 -6.576 1.00 1.84 H new ATOM 0 HD13 ILE A 35 4.257 7.282 -8.272 1.00 1.84 H new ATOM 526 N THR A 36 1.087 1.911 -6.884 1.00 0.75 N ATOM 527 CA THR A 36 0.656 0.537 -7.195 1.00 1.03 C ATOM 528 C THR A 36 -0.865 0.416 -7.142 1.00 0.96 C ATOM 529 O THR A 36 -1.479 -0.113 -8.068 1.00 1.28 O ATOM 530 CB THR A 36 1.238 -0.461 -6.188 1.00 1.43 C ATOM 531 OG1 THR A 36 2.631 -0.319 -6.085 1.00 1.51 O ATOM 532 CG2 THR A 36 0.987 -1.907 -6.588 1.00 2.57 C ATOM 0 H THR A 36 1.231 2.076 -5.888 1.00 0.75 H new ATOM 0 HA THR A 36 1.016 0.312 -8.199 1.00 1.03 H new ATOM 0 HB THR A 36 0.739 -0.240 -5.244 1.00 1.43 H new ATOM 0 HG1 THR A 36 2.849 0.187 -5.275 1.00 1.51 H new ATOM 0 HG21 THR A 36 1.420 -2.572 -5.840 1.00 2.57 H new ATOM 0 HG22 THR A 36 -0.086 -2.085 -6.654 1.00 2.57 H new ATOM 0 HG23 THR A 36 1.447 -2.102 -7.557 1.00 2.57 H new ATOM 540 N VAL A 37 -1.466 0.895 -6.050 1.00 0.79 N ATOM 541 CA VAL A 37 -2.797 0.482 -5.589 1.00 0.92 C ATOM 542 C VAL A 37 -3.825 1.611 -5.659 1.00 0.85 C ATOM 543 O VAL A 37 -3.536 2.786 -5.436 1.00 0.94 O ATOM 544 CB VAL A 37 -2.672 -0.120 -4.165 1.00 1.00 C ATOM 545 CG1 VAL A 37 -3.978 -0.224 -3.371 1.00 2.43 C ATOM 546 CG2 VAL A 37 -2.095 -1.536 -4.248 1.00 1.54 C ATOM 0 H VAL A 37 -1.033 1.595 -5.448 1.00 0.79 H new ATOM 0 HA VAL A 37 -3.178 -0.283 -6.265 1.00 0.92 H new ATOM 0 HB VAL A 37 -2.026 0.582 -3.638 1.00 1.00 H new ATOM 0 HG11 VAL A 37 -3.775 -0.658 -2.392 1.00 2.43 H new ATOM 0 HG12 VAL A 37 -4.408 0.770 -3.246 1.00 2.43 H new ATOM 0 HG13 VAL A 37 -4.682 -0.858 -3.910 1.00 2.43 H new ATOM 0 HG21 VAL A 37 -2.010 -1.953 -3.245 1.00 1.54 H new ATOM 0 HG22 VAL A 37 -2.755 -2.163 -4.847 1.00 1.54 H new ATOM 0 HG23 VAL A 37 -1.109 -1.501 -4.711 1.00 1.54 H new ATOM 556 N GLU A 38 -5.066 1.237 -5.945 1.00 0.80 N ATOM 557 CA GLU A 38 -6.248 2.096 -5.863 1.00 0.78 C ATOM 558 C GLU A 38 -6.412 2.897 -4.556 1.00 0.81 C ATOM 559 O GLU A 38 -6.076 2.454 -3.456 1.00 1.08 O ATOM 560 CB GLU A 38 -7.486 1.213 -5.990 1.00 0.91 C ATOM 561 CG GLU A 38 -7.880 0.867 -7.431 1.00 1.04 C ATOM 562 CD GLU A 38 -8.446 2.077 -8.182 1.00 1.92 C ATOM 563 OE1 GLU A 38 -9.685 2.285 -8.130 1.00 2.76 O ATOM 564 OE2 GLU A 38 -7.666 2.864 -8.766 1.00 3.20 O ATOM 0 H GLU A 38 -5.289 0.290 -6.253 1.00 0.80 H new ATOM 0 HA GLU A 38 -6.124 2.826 -6.663 1.00 0.78 H new ATOM 0 HB2 GLU A 38 -7.313 0.287 -5.443 1.00 0.91 H new ATOM 0 HB3 GLU A 38 -8.325 1.715 -5.509 1.00 0.91 H new ATOM 0 HG2 GLU A 38 -7.008 0.487 -7.963 1.00 1.04 H new ATOM 0 HG3 GLU A 38 -8.621 0.068 -7.421 1.00 1.04 H new ATOM 571 N SER A 39 -7.067 4.047 -4.689 1.00 0.75 N ATOM 572 CA SER A 39 -7.354 5.010 -3.613 1.00 0.90 C ATOM 573 C SER A 39 -8.840 4.963 -3.193 1.00 1.25 C ATOM 574 O SER A 39 -9.705 4.882 -4.077 1.00 1.56 O ATOM 575 CB SER A 39 -6.947 6.401 -4.099 1.00 0.96 C ATOM 576 OG SER A 39 -6.949 7.360 -3.062 1.00 2.44 O ATOM 0 H SER A 39 -7.432 4.354 -5.591 1.00 0.75 H new ATOM 0 HA SER A 39 -6.780 4.752 -2.723 1.00 0.90 H new ATOM 0 HB2 SER A 39 -5.952 6.351 -4.541 1.00 0.96 H new ATOM 0 HB3 SER A 39 -7.629 6.721 -4.886 1.00 0.96 H new ATOM 0 HG SER A 39 -6.357 7.062 -2.340 1.00 2.44 H new ATOM 582 N PRO A 40 -9.194 5.028 -1.891 1.00 1.26 N ATOM 583 CA PRO A 40 -8.319 5.243 -0.738 1.00 1.06 C ATOM 584 C PRO A 40 -7.580 3.977 -0.272 1.00 0.87 C ATOM 585 O PRO A 40 -8.116 2.868 -0.311 1.00 1.06 O ATOM 586 CB PRO A 40 -9.235 5.786 0.363 1.00 1.27 C ATOM 587 CG PRO A 40 -10.559 5.082 0.075 1.00 1.55 C ATOM 588 CD PRO A 40 -10.585 5.029 -1.451 1.00 1.55 C ATOM 0 HA PRO A 40 -7.517 5.933 -1.000 1.00 1.06 H new ATOM 0 HB2 PRO A 40 -8.858 5.548 1.358 1.00 1.27 H new ATOM 0 HB3 PRO A 40 -9.333 6.870 0.310 1.00 1.27 H new ATOM 0 HG2 PRO A 40 -10.592 4.086 0.516 1.00 1.55 H new ATOM 0 HG3 PRO A 40 -11.408 5.636 0.476 1.00 1.55 H new ATOM 0 HD2 PRO A 40 -11.102 4.135 -1.799 1.00 1.55 H new ATOM 0 HD3 PRO A 40 -11.120 5.886 -1.860 1.00 1.55 H new ATOM 596 N ILE A 41 -6.353 4.154 0.216 1.00 0.63 N ATOM 597 CA ILE A 41 -5.470 3.123 0.784 1.00 0.53 C ATOM 598 C ILE A 41 -4.823 3.646 2.077 1.00 0.54 C ATOM 599 O ILE A 41 -4.428 4.814 2.178 1.00 0.92 O ATOM 600 CB ILE A 41 -4.441 2.638 -0.275 1.00 0.55 C ATOM 601 CG1 ILE A 41 -3.362 1.661 0.242 1.00 1.21 C ATOM 602 CG2 ILE A 41 -3.735 3.803 -0.986 1.00 1.50 C ATOM 603 CD1 ILE A 41 -3.922 0.321 0.727 1.00 1.61 C ATOM 0 H ILE A 41 -5.917 5.076 0.228 1.00 0.63 H new ATOM 0 HA ILE A 41 -6.053 2.243 1.057 1.00 0.53 H new ATOM 0 HB ILE A 41 -5.068 2.085 -0.974 1.00 0.55 H new ATOM 0 HG12 ILE A 41 -2.641 1.476 -0.555 1.00 1.21 H new ATOM 0 HG13 ILE A 41 -2.819 2.134 1.060 1.00 1.21 H new ATOM 0 HG21 ILE A 41 -3.027 3.409 -1.715 1.00 1.50 H new ATOM 0 HG22 ILE A 41 -4.475 4.420 -1.496 1.00 1.50 H new ATOM 0 HG23 ILE A 41 -3.202 4.407 -0.252 1.00 1.50 H new ATOM 0 HD11 ILE A 41 -3.104 -0.311 1.074 1.00 1.61 H new ATOM 0 HD12 ILE A 41 -4.620 0.494 1.546 1.00 1.61 H new ATOM 0 HD13 ILE A 41 -4.440 -0.175 -0.094 1.00 1.61 H new ATOM 615 N SER A 42 -4.746 2.788 3.095 1.00 0.61 N ATOM 616 CA SER A 42 -4.166 3.119 4.398 1.00 0.65 C ATOM 617 C SER A 42 -2.656 3.296 4.339 1.00 0.58 C ATOM 618 O SER A 42 -1.955 2.506 3.718 1.00 0.63 O ATOM 619 CB SER A 42 -4.455 2.018 5.408 1.00 0.77 C ATOM 620 OG SER A 42 -4.295 2.517 6.725 1.00 1.05 O ATOM 0 H SER A 42 -5.090 1.829 3.037 1.00 0.61 H new ATOM 0 HA SER A 42 -4.625 4.061 4.698 1.00 0.65 H new ATOM 0 HB2 SER A 42 -5.470 1.645 5.272 1.00 0.77 H new ATOM 0 HB3 SER A 42 -3.782 1.177 5.244 1.00 0.77 H new ATOM 0 HG SER A 42 -3.944 1.808 7.303 1.00 1.05 H new ATOM 626 N GLU A 43 -2.123 4.219 5.133 1.00 0.59 N ATOM 627 CA GLU A 43 -0.678 4.405 5.302 1.00 0.60 C ATOM 628 C GLU A 43 0.025 3.276 6.090 1.00 0.64 C ATOM 629 O GLU A 43 1.201 3.388 6.423 1.00 0.84 O ATOM 630 CB GLU A 43 -0.353 5.809 5.823 1.00 0.66 C ATOM 631 CG GLU A 43 -0.965 6.180 7.172 1.00 0.81 C ATOM 632 CD GLU A 43 -0.493 7.573 7.606 1.00 1.36 C ATOM 633 OE1 GLU A 43 -1.099 8.588 7.187 1.00 2.69 O ATOM 634 OE2 GLU A 43 0.486 7.671 8.385 1.00 1.63 O ATOM 0 H GLU A 43 -2.684 4.868 5.685 1.00 0.59 H new ATOM 0 HA GLU A 43 -0.246 4.325 4.305 1.00 0.60 H new ATOM 0 HB2 GLU A 43 0.730 5.905 5.899 1.00 0.66 H new ATOM 0 HB3 GLU A 43 -0.687 6.536 5.083 1.00 0.66 H new ATOM 0 HG2 GLU A 43 -2.053 6.162 7.103 1.00 0.81 H new ATOM 0 HG3 GLU A 43 -0.682 5.442 7.923 1.00 0.81 H new ATOM 641 N ASN A 44 -0.661 2.162 6.345 1.00 0.60 N ATOM 642 CA ASN A 44 -0.104 0.896 6.838 1.00 0.67 C ATOM 643 C ASN A 44 -0.559 -0.366 6.056 1.00 0.79 C ATOM 644 O ASN A 44 -0.177 -1.469 6.443 1.00 1.50 O ATOM 645 CB ASN A 44 -0.398 0.779 8.346 1.00 0.78 C ATOM 646 CG ASN A 44 -1.857 0.642 8.704 1.00 1.24 C ATOM 647 OD1 ASN A 44 -2.766 0.629 7.880 1.00 1.91 O ATOM 648 ND2 ASN A 44 -2.135 0.615 9.976 1.00 1.62 N ATOM 0 H ASN A 44 -1.670 2.112 6.208 1.00 0.60 H new ATOM 0 HA ASN A 44 0.972 0.929 6.664 1.00 0.67 H new ATOM 0 HB2 ASN A 44 0.139 -0.084 8.739 1.00 0.78 H new ATOM 0 HB3 ASN A 44 0.002 1.660 8.848 1.00 0.78 H new ATOM 0 HD21 ASN A 44 -3.107 0.583 10.285 1.00 1.62 H new ATOM 0 HD22 ASN A 44 -1.381 0.626 10.663 1.00 1.62 H new ATOM 655 N GLY A 45 -1.362 -0.229 4.993 1.00 0.88 N ATOM 656 CA GLY A 45 -2.039 -1.334 4.290 1.00 1.06 C ATOM 657 C GLY A 45 -1.181 -2.092 3.269 1.00 1.27 C ATOM 658 O GLY A 45 -1.592 -2.215 2.120 1.00 2.40 O ATOM 0 H GLY A 45 -1.567 0.682 4.583 1.00 0.88 H new ATOM 0 HA2 GLY A 45 -2.402 -2.045 5.032 1.00 1.06 H new ATOM 0 HA3 GLY A 45 -2.914 -0.933 3.777 1.00 1.06 H new ATOM 662 N TRP A 46 0.004 -2.563 3.673 1.00 0.80 N ATOM 663 CA TRP A 46 1.061 -3.061 2.778 1.00 0.63 C ATOM 664 C TRP A 46 0.576 -4.009 1.668 1.00 0.46 C ATOM 665 O TRP A 46 -0.097 -5.006 1.950 1.00 0.43 O ATOM 666 CB TRP A 46 2.105 -3.816 3.606 1.00 0.65 C ATOM 667 CG TRP A 46 3.271 -4.363 2.837 1.00 0.62 C ATOM 668 CD1 TRP A 46 4.318 -3.661 2.350 1.00 0.72 C ATOM 669 CD2 TRP A 46 3.485 -5.739 2.397 1.00 0.57 C ATOM 670 NE1 TRP A 46 5.172 -4.509 1.667 1.00 0.74 N ATOM 671 CE2 TRP A 46 4.729 -5.813 1.707 1.00 0.66 C ATOM 672 CE3 TRP A 46 2.740 -6.932 2.501 1.00 0.54 C ATOM 673 CZ2 TRP A 46 5.232 -7.021 1.202 1.00 0.73 C ATOM 674 CZ3 TRP A 46 3.229 -8.149 1.993 1.00 0.63 C ATOM 675 CH2 TRP A 46 4.476 -8.195 1.347 1.00 0.72 C ATOM 0 H TRP A 46 0.264 -2.611 4.658 1.00 0.80 H new ATOM 0 HA TRP A 46 1.465 -2.175 2.287 1.00 0.63 H new ATOM 0 HB2 TRP A 46 2.484 -3.146 4.378 1.00 0.65 H new ATOM 0 HB3 TRP A 46 1.610 -4.642 4.116 1.00 0.65 H new ATOM 0 HD1 TRP A 46 4.466 -2.599 2.475 1.00 0.72 H new ATOM 0 HE1 TRP A 46 6.023 -4.206 1.193 1.00 0.74 H new ATOM 0 HE3 TRP A 46 1.773 -6.911 2.981 1.00 0.54 H new ATOM 0 HZ2 TRP A 46 6.191 -7.048 0.707 1.00 0.73 H new ATOM 0 HZ3 TRP A 46 2.644 -9.051 2.100 1.00 0.63 H new ATOM 0 HH2 TRP A 46 4.852 -9.132 0.963 1.00 0.72 H new ATOM 686 N CYS A 47 1.020 -3.759 0.431 1.00 0.56 N ATOM 687 CA CYS A 47 0.884 -4.658 -0.714 1.00 0.44 C ATOM 688 C CYS A 47 2.227 -5.245 -1.163 1.00 0.50 C ATOM 689 O CYS A 47 3.311 -4.780 -0.817 1.00 0.62 O ATOM 690 CB CYS A 47 0.165 -3.940 -1.861 1.00 0.43 C ATOM 691 SG CYS A 47 1.372 -3.135 -2.924 1.00 0.38 S ATOM 0 H CYS A 47 1.502 -2.892 0.194 1.00 0.56 H new ATOM 0 HA CYS A 47 0.278 -5.508 -0.401 1.00 0.44 H new ATOM 0 HB2 CYS A 47 -0.423 -4.654 -2.438 1.00 0.43 H new ATOM 0 HB3 CYS A 47 -0.531 -3.203 -1.462 1.00 0.43 H new ATOM 696 N ARG A 48 2.143 -6.294 -1.978 1.00 0.58 N ATOM 697 CA ARG A 48 3.280 -7.113 -2.416 1.00 0.72 C ATOM 698 C ARG A 48 3.997 -6.532 -3.632 1.00 0.78 C ATOM 699 O ARG A 48 5.060 -7.024 -4.001 1.00 0.99 O ATOM 700 CB ARG A 48 2.788 -8.538 -2.686 1.00 0.85 C ATOM 701 CG ARG A 48 2.053 -9.112 -1.468 1.00 1.27 C ATOM 702 CD ARG A 48 1.629 -10.553 -1.707 1.00 1.98 C ATOM 703 NE ARG A 48 0.845 -11.050 -0.561 1.00 3.62 N ATOM 704 CZ ARG A 48 1.007 -12.191 0.086 1.00 4.70 C ATOM 705 NH1 ARG A 48 1.913 -13.071 -0.222 1.00 4.76 N ATOM 706 NH2 ARG A 48 0.237 -12.483 1.087 1.00 6.39 N ATOM 0 H ARG A 48 1.255 -6.611 -2.366 1.00 0.58 H new ATOM 0 HA ARG A 48 4.021 -7.122 -1.617 1.00 0.72 H new ATOM 0 HB2 ARG A 48 2.122 -8.538 -3.549 1.00 0.85 H new ATOM 0 HB3 ARG A 48 3.635 -9.176 -2.937 1.00 0.85 H new ATOM 0 HG2 ARG A 48 2.701 -9.062 -0.593 1.00 1.27 H new ATOM 0 HG3 ARG A 48 1.175 -8.504 -1.250 1.00 1.27 H new ATOM 0 HD2 ARG A 48 1.035 -10.619 -2.619 1.00 1.98 H new ATOM 0 HD3 ARG A 48 2.509 -11.179 -1.854 1.00 1.98 H new ATOM 0 HE ARG A 48 0.093 -10.445 -0.231 1.00 3.62 H new ATOM 0 HH11 ARG A 48 2.548 -12.898 -1.001 1.00 4.76 H new ATOM 0 HH12 ARG A 48 1.989 -13.934 0.316 1.00 4.76 H new ATOM 0 HH21 ARG A 48 -0.494 -11.832 1.375 1.00 6.39 H new ATOM 0 HH22 ARG A 48 0.362 -13.364 1.587 1.00 6.39 H new ATOM 720 N LEU A 49 3.451 -5.475 -4.237 1.00 0.73 N ATOM 721 CA LEU A 49 3.982 -4.813 -5.434 1.00 0.86 C ATOM 722 C LEU A 49 4.658 -3.459 -5.115 1.00 0.90 C ATOM 723 O LEU A 49 4.844 -2.639 -6.013 1.00 1.27 O ATOM 724 CB LEU A 49 2.877 -4.753 -6.512 1.00 0.99 C ATOM 725 CG LEU A 49 2.792 -5.974 -7.445 1.00 1.51 C ATOM 726 CD1 LEU A 49 2.400 -7.261 -6.720 1.00 2.80 C ATOM 727 CD2 LEU A 49 1.749 -5.697 -8.529 1.00 1.82 C ATOM 0 H LEU A 49 2.595 -5.039 -3.895 1.00 0.73 H new ATOM 0 HA LEU A 49 4.799 -5.404 -5.848 1.00 0.86 H new ATOM 0 HB2 LEU A 49 1.915 -4.631 -6.014 1.00 0.99 H new ATOM 0 HB3 LEU A 49 3.036 -3.863 -7.121 1.00 0.99 H new ATOM 0 HG LEU A 49 3.787 -6.123 -7.864 1.00 1.51 H new ATOM 0 HD11 LEU A 49 2.358 -8.083 -7.435 1.00 2.80 H new ATOM 0 HD12 LEU A 49 3.140 -7.486 -5.952 1.00 2.80 H new ATOM 0 HD13 LEU A 49 1.422 -7.134 -6.256 1.00 2.80 H new ATOM 0 HD21 LEU A 49 1.681 -6.556 -9.196 1.00 1.82 H new ATOM 0 HD22 LEU A 49 0.779 -5.520 -8.064 1.00 1.82 H new ATOM 0 HD23 LEU A 49 2.043 -4.817 -9.100 1.00 1.82 H new ATOM 739 N TYR A 50 5.066 -3.263 -3.854 1.00 0.86 N ATOM 740 CA TYR A 50 5.784 -2.126 -3.252 1.00 0.95 C ATOM 741 C TYR A 50 7.146 -1.766 -3.909 1.00 1.34 C ATOM 742 O TYR A 50 8.216 -1.823 -3.300 1.00 2.74 O ATOM 743 CB TYR A 50 5.905 -2.408 -1.737 1.00 1.21 C ATOM 744 CG TYR A 50 6.850 -3.527 -1.315 1.00 1.34 C ATOM 745 CD1 TYR A 50 6.531 -4.876 -1.548 1.00 2.38 C ATOM 746 CD2 TYR A 50 8.080 -3.203 -0.718 1.00 2.62 C ATOM 747 CE1 TYR A 50 7.475 -5.889 -1.282 1.00 2.85 C ATOM 748 CE2 TYR A 50 9.022 -4.208 -0.427 1.00 3.55 C ATOM 749 CZ TYR A 50 8.730 -5.554 -0.733 1.00 3.16 C ATOM 750 OH TYR A 50 9.652 -6.528 -0.498 1.00 4.18 O ATOM 0 H TYR A 50 4.881 -3.977 -3.150 1.00 0.86 H new ATOM 0 HA TYR A 50 5.201 -1.224 -3.438 1.00 0.95 H new ATOM 0 HB2 TYR A 50 6.227 -1.490 -1.246 1.00 1.21 H new ATOM 0 HB3 TYR A 50 4.911 -2.642 -1.355 1.00 1.21 H new ATOM 0 HD1 TYR A 50 5.557 -5.138 -1.933 1.00 2.38 H new ATOM 0 HD2 TYR A 50 8.305 -2.174 -0.480 1.00 2.62 H new ATOM 0 HE1 TYR A 50 7.237 -6.920 -1.498 1.00 2.85 H new ATOM 0 HE2 TYR A 50 9.966 -3.949 0.029 1.00 3.55 H new ATOM 0 HH TYR A 50 10.462 -6.127 -0.119 1.00 4.18 H new ATOM 760 N ALA A 51 7.131 -1.422 -5.196 1.00 1.55 N ATOM 761 CA ALA A 51 8.319 -1.348 -6.050 1.00 2.14 C ATOM 762 C ALA A 51 8.182 -0.314 -7.183 1.00 3.62 C ATOM 763 O ALA A 51 7.129 -0.203 -7.813 1.00 5.15 O ATOM 764 CB ALA A 51 8.563 -2.753 -6.612 1.00 3.78 C ATOM 0 H ALA A 51 6.271 -1.180 -5.688 1.00 1.55 H new ATOM 0 HA ALA A 51 9.167 -1.009 -5.455 1.00 2.14 H new ATOM 0 HB1 ALA A 51 9.443 -2.740 -7.256 1.00 3.78 H new ATOM 0 HB2 ALA A 51 8.725 -3.450 -5.790 1.00 3.78 H new ATOM 0 HB3 ALA A 51 7.695 -3.069 -7.190 1.00 3.78 H new ATOM 770 N GLY A 52 9.262 0.415 -7.480 1.00 4.18 N ATOM 771 CA GLY A 52 9.331 1.356 -8.607 1.00 6.14 C ATOM 772 C GLY A 52 10.265 2.555 -8.415 1.00 6.30 C ATOM 773 O GLY A 52 10.704 3.139 -9.410 1.00 6.96 O ATOM 0 H GLY A 52 10.125 0.369 -6.939 1.00 4.18 H new ATOM 0 HA2 GLY A 52 9.650 0.809 -9.494 1.00 6.14 H new ATOM 0 HA3 GLY A 52 8.327 1.730 -8.807 1.00 6.14 H new ATOM 777 N LYS A 53 10.602 2.898 -7.167 1.00 5.90 N ATOM 778 CA LYS A 53 11.615 3.879 -6.766 1.00 5.99 C ATOM 779 C LYS A 53 12.841 3.108 -6.266 1.00 5.88 C ATOM 780 O LYS A 53 12.698 2.111 -5.557 1.00 5.82 O ATOM 781 CB LYS A 53 11.053 4.824 -5.681 1.00 6.11 C ATOM 782 CG LYS A 53 10.195 6.019 -6.154 1.00 6.53 C ATOM 783 CD LYS A 53 9.141 5.712 -7.233 1.00 7.11 C ATOM 784 CE LYS A 53 7.961 6.697 -7.273 1.00 7.65 C ATOM 785 NZ LYS A 53 8.380 8.095 -7.524 1.00 8.61 N ATOM 0 H LYS A 53 10.146 2.471 -6.360 1.00 5.90 H new ATOM 0 HA LYS A 53 11.900 4.506 -7.611 1.00 5.99 H new ATOM 0 HB2 LYS A 53 10.452 4.228 -4.994 1.00 6.11 H new ATOM 0 HB3 LYS A 53 11.893 5.218 -5.109 1.00 6.11 H new ATOM 0 HG2 LYS A 53 9.686 6.440 -5.287 1.00 6.53 H new ATOM 0 HG3 LYS A 53 10.863 6.791 -6.537 1.00 6.53 H new ATOM 0 HD2 LYS A 53 9.628 5.709 -8.208 1.00 7.11 H new ATOM 0 HD3 LYS A 53 8.753 4.707 -7.068 1.00 7.11 H new ATOM 0 HE2 LYS A 53 7.263 6.388 -8.051 1.00 7.65 H new ATOM 0 HE3 LYS A 53 7.423 6.649 -6.326 1.00 7.65 H new ATOM 0 HZ1 LYS A 53 7.542 8.711 -7.540 1.00 8.61 H new ATOM 0 HZ2 LYS A 53 9.024 8.405 -6.769 1.00 8.61 H new ATOM 0 HZ3 LYS A 53 8.869 8.152 -8.440 1.00 8.61 H new ATOM 799 N ALA A 54 14.019 3.575 -6.662 1.00 6.24 N ATOM 800 CA ALA A 54 15.338 2.948 -6.475 1.00 6.57 C ATOM 801 C ALA A 54 15.575 2.317 -5.086 1.00 6.55 C ATOM 802 O ALA A 54 15.680 1.067 -5.013 1.00 6.71 O ATOM 803 CB ALA A 54 16.392 4.011 -6.825 1.00 7.60 C ATOM 0 H ALA A 54 14.092 4.463 -7.158 1.00 6.24 H new ATOM 0 HA ALA A 54 15.407 2.086 -7.138 1.00 6.57 H new ATOM 0 HB1 ALA A 54 17.389 3.589 -6.700 1.00 7.60 H new ATOM 0 HB2 ALA A 54 16.259 4.329 -7.859 1.00 7.60 H new ATOM 0 HB3 ALA A 54 16.276 4.870 -6.164 1.00 7.60 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 0.978 1.089 -2.209 1.00 0.24 FE HETATM 811 FE2 SF4 A 101 3.467 0.317 -1.313 1.00 0.27 FE HETATM 812 FE3 SF4 A 101 1.238 0.197 0.048 1.00 0.21 FE HETATM 813 FE4 SF4 A 101 1.576 -1.449 -1.633 1.00 0.32 FE HETATM 814 S1 SF4 A 101 2.888 -1.316 0.164 1.00 0.35 S HETATM 815 S2 SF4 A 101 -0.361 -0.428 -1.211 1.00 0.26 S HETATM 816 S3 SF4 A 101 2.611 -0.206 -3.230 1.00 0.34 S HETATM 817 S4 SF4 A 101 2.174 2.111 -0.697 1.00 0.26 S