USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 312 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 30 GLN : amide:sc= -0.0275 K(o=0.032,f=-0.63) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 173:sc= 0.0597 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.0784 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 49:sc= 0.444 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 154:sc=-0.000325 (180deg=-0.749) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.026 USER MOD Single : A 20 LYS NZ :NH3+ -120:sc= 0.285 (180deg=-0.791) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.0452) USER MOD Single : A 27 HIS : no HD1:sc= -0.0122 X(o=-0.012,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 147:sc= -1.35 (180deg=-3.04!) USER MOD Single : A 41 SER OG : rot 180:sc= -0.084 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.929 -18.166 -10.269 1.00 0.00 N ATOM 2 CA GLY A 1 -2.278 -18.516 -8.905 1.00 0.00 C ATOM 3 C GLY A 1 -1.689 -19.847 -8.479 1.00 0.00 C ATOM 4 O GLY A 1 -1.141 -20.582 -9.301 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.526 -17.207 -10.289 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.229 -18.844 -10.633 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.781 -18.196 -10.864 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.927 -17.734 -8.231 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.363 -18.555 -8.809 1.00 0.00 H new ATOM 8 N SER A 2 -1.801 -20.157 -7.192 1.00 0.00 N ATOM 9 CA SER A 2 -1.271 -21.406 -6.657 1.00 0.00 C ATOM 10 C SER A 2 -2.279 -22.539 -6.822 1.00 0.00 C ATOM 11 O SER A 2 -3.406 -22.323 -7.268 1.00 0.00 O ATOM 12 CB SER A 2 -0.909 -21.241 -5.180 1.00 0.00 C ATOM 13 OG SER A 2 0.074 -22.182 -4.787 1.00 0.00 O ATOM 0 H SER A 2 -2.254 -19.560 -6.500 1.00 0.00 H new ATOM 0 HA SER A 2 -0.371 -21.659 -7.218 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.540 -20.230 -5.004 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.802 -21.366 -4.567 1.00 0.00 H new ATOM 0 HG SER A 2 0.289 -22.054 -3.839 1.00 0.00 H new ATOM 19 N SER A 3 -1.865 -23.749 -6.459 1.00 0.00 N ATOM 20 CA SER A 3 -2.729 -24.918 -6.569 1.00 0.00 C ATOM 21 C SER A 3 -3.910 -24.813 -5.609 1.00 0.00 C ATOM 22 O SER A 3 -3.791 -25.124 -4.425 1.00 0.00 O ATOM 23 CB SER A 3 -1.936 -26.194 -6.282 1.00 0.00 C ATOM 24 OG SER A 3 -1.250 -26.101 -5.046 1.00 0.00 O ATOM 0 H SER A 3 -0.936 -23.945 -6.086 1.00 0.00 H new ATOM 0 HA SER A 3 -3.114 -24.960 -7.588 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.612 -27.049 -6.263 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.221 -26.370 -7.086 1.00 0.00 H new ATOM 0 HG SER A 3 -1.868 -25.793 -4.351 1.00 0.00 H new ATOM 30 N GLY A 4 -5.052 -24.372 -6.130 1.00 0.00 N ATOM 31 CA GLY A 4 -6.238 -24.234 -5.306 1.00 0.00 C ATOM 32 C GLY A 4 -6.914 -22.889 -5.485 1.00 0.00 C ATOM 33 O GLY A 4 -6.277 -21.844 -5.350 1.00 0.00 O ATOM 0 H GLY A 4 -5.176 -24.108 -7.107 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.943 -25.028 -5.553 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.966 -24.364 -4.258 1.00 0.00 H new ATOM 37 N SER A 5 -8.207 -22.914 -5.790 1.00 0.00 N ATOM 38 CA SER A 5 -8.969 -21.687 -5.993 1.00 0.00 C ATOM 39 C SER A 5 -10.157 -21.621 -5.039 1.00 0.00 C ATOM 40 O SER A 5 -11.118 -22.380 -5.172 1.00 0.00 O ATOM 41 CB SER A 5 -9.457 -21.599 -7.441 1.00 0.00 C ATOM 42 OG SER A 5 -9.826 -20.272 -7.774 1.00 0.00 O ATOM 0 H SER A 5 -8.749 -23.771 -5.902 1.00 0.00 H new ATOM 0 HA SER A 5 -8.312 -20.842 -5.786 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.671 -21.941 -8.114 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.310 -22.263 -7.582 1.00 0.00 H new ATOM 0 HG SER A 5 -10.133 -20.241 -8.704 1.00 0.00 H new ATOM 48 N SER A 6 -10.085 -20.708 -4.076 1.00 0.00 N ATOM 49 CA SER A 6 -11.152 -20.544 -3.095 1.00 0.00 C ATOM 50 C SER A 6 -11.948 -19.272 -3.367 1.00 0.00 C ATOM 51 O SER A 6 -13.144 -19.203 -3.086 1.00 0.00 O ATOM 52 CB SER A 6 -10.572 -20.504 -1.680 1.00 0.00 C ATOM 53 OG SER A 6 -9.667 -19.423 -1.531 1.00 0.00 O ATOM 0 H SER A 6 -9.299 -20.070 -3.954 1.00 0.00 H new ATOM 0 HA SER A 6 -11.824 -21.398 -3.180 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.380 -20.409 -0.955 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.061 -21.443 -1.466 1.00 0.00 H new ATOM 0 HG SER A 6 -9.311 -19.418 -0.618 1.00 0.00 H new ATOM 59 N GLY A 7 -11.275 -18.266 -3.917 1.00 0.00 N ATOM 60 CA GLY A 7 -11.935 -17.008 -4.218 1.00 0.00 C ATOM 61 C GLY A 7 -12.698 -16.456 -3.030 1.00 0.00 C ATOM 62 O GLY A 7 -13.840 -16.015 -3.167 1.00 0.00 O ATOM 0 H GLY A 7 -10.285 -18.299 -4.160 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.191 -16.279 -4.539 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.622 -17.152 -5.052 1.00 0.00 H new ATOM 66 N THR A 8 -12.068 -16.480 -1.860 1.00 0.00 N ATOM 67 CA THR A 8 -12.696 -15.980 -0.643 1.00 0.00 C ATOM 68 C THR A 8 -12.312 -14.528 -0.383 1.00 0.00 C ATOM 69 O THR A 8 -13.103 -13.753 0.152 1.00 0.00 O ATOM 70 CB THR A 8 -12.305 -16.830 0.580 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.893 -16.282 1.765 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.793 -16.888 0.738 1.00 0.00 C ATOM 0 H THR A 8 -11.123 -16.841 -1.729 1.00 0.00 H new ATOM 0 HA THR A 8 -13.774 -16.046 -0.793 1.00 0.00 H new ATOM 0 HB THR A 8 -12.677 -17.843 0.425 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.641 -16.829 2.538 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.541 -17.494 1.608 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.351 -17.332 -0.154 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.402 -15.879 0.873 1.00 0.00 H new ATOM 80 N GLY A 9 -11.091 -14.165 -0.766 1.00 0.00 N ATOM 81 CA GLY A 9 -10.624 -12.806 -0.566 1.00 0.00 C ATOM 82 C GLY A 9 -11.116 -11.859 -1.643 1.00 0.00 C ATOM 83 O GLY A 9 -10.328 -11.355 -2.442 1.00 0.00 O ATOM 0 H GLY A 9 -10.417 -14.788 -1.211 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.960 -12.449 0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.534 -12.798 -0.550 1.00 0.00 H new ATOM 87 N GLU A 10 -12.424 -11.619 -1.665 1.00 0.00 N ATOM 88 CA GLU A 10 -13.019 -10.729 -2.655 1.00 0.00 C ATOM 89 C GLU A 10 -13.590 -9.480 -1.989 1.00 0.00 C ATOM 90 O GLU A 10 -14.516 -9.561 -1.181 1.00 0.00 O ATOM 91 CB GLU A 10 -14.120 -11.455 -3.430 1.00 0.00 C ATOM 92 CG GLU A 10 -15.285 -11.900 -2.561 1.00 0.00 C ATOM 93 CD GLU A 10 -16.150 -12.946 -3.236 1.00 0.00 C ATOM 94 OE1 GLU A 10 -15.591 -13.821 -3.930 1.00 0.00 O ATOM 95 OE2 GLU A 10 -17.386 -12.890 -3.069 1.00 0.00 O ATOM 0 H GLU A 10 -13.090 -12.028 -1.010 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.236 -10.425 -3.350 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.494 -10.798 -4.215 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.691 -12.328 -3.922 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.901 -12.302 -1.623 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -15.898 -11.034 -2.310 1.00 0.00 H new ATOM 102 N LYS A 11 -13.030 -8.325 -2.332 1.00 0.00 N ATOM 103 CA LYS A 11 -13.482 -7.058 -1.770 1.00 0.00 C ATOM 104 C LYS A 11 -13.406 -5.944 -2.809 1.00 0.00 C ATOM 105 O LYS A 11 -12.599 -5.982 -3.738 1.00 0.00 O ATOM 106 CB LYS A 11 -12.637 -6.689 -0.548 1.00 0.00 C ATOM 107 CG LYS A 11 -12.635 -7.754 0.534 1.00 0.00 C ATOM 108 CD LYS A 11 -13.952 -7.782 1.292 1.00 0.00 C ATOM 109 CE LYS A 11 -14.077 -6.595 2.235 1.00 0.00 C ATOM 110 NZ LYS A 11 -15.499 -6.213 2.459 1.00 0.00 N ATOM 0 H LYS A 11 -12.261 -8.240 -2.997 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.522 -7.175 -1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.611 -6.506 -0.868 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -13.011 -5.756 -0.127 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.452 -8.730 0.085 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.818 -7.565 1.230 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.781 -7.775 0.584 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.026 -8.709 1.860 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.612 -6.839 3.190 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.533 -5.745 1.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.591 -5.742 3.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.807 -5.564 1.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.094 -7.066 2.445 1.00 0.00 H new ATOM 124 N PRO A 12 -14.265 -4.926 -2.650 1.00 0.00 N ATOM 125 CA PRO A 12 -14.313 -3.780 -3.564 1.00 0.00 C ATOM 126 C PRO A 12 -13.081 -2.889 -3.442 1.00 0.00 C ATOM 127 O PRO A 12 -12.810 -2.066 -4.316 1.00 0.00 O ATOM 128 CB PRO A 12 -15.567 -3.024 -3.119 1.00 0.00 C ATOM 129 CG PRO A 12 -15.748 -3.399 -1.689 1.00 0.00 C ATOM 130 CD PRO A 12 -15.255 -4.814 -1.566 1.00 0.00 C ATOM 0 HA PRO A 12 -14.335 -4.092 -4.608 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.441 -1.947 -3.233 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.434 -3.309 -3.716 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.185 -2.732 -1.036 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.795 -3.324 -1.395 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -14.805 -4.999 -0.591 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.065 -5.534 -1.686 1.00 0.00 H new ATOM 138 N TYR A 13 -12.340 -3.059 -2.353 1.00 0.00 N ATOM 139 CA TYR A 13 -11.138 -2.269 -2.116 1.00 0.00 C ATOM 140 C TYR A 13 -9.981 -3.157 -1.667 1.00 0.00 C ATOM 141 O TYR A 13 -10.050 -3.803 -0.622 1.00 0.00 O ATOM 142 CB TYR A 13 -11.409 -1.194 -1.062 1.00 0.00 C ATOM 143 CG TYR A 13 -12.663 -0.392 -1.324 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.654 0.681 -2.207 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.858 -0.706 -0.688 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.798 1.417 -2.449 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.007 0.024 -0.925 1.00 0.00 C ATOM 148 CZ TYR A 13 -14.972 1.084 -1.806 1.00 0.00 C ATOM 149 OH TYR A 13 -16.114 1.814 -2.044 1.00 0.00 O ATOM 0 H TYR A 13 -12.551 -3.737 -1.620 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.860 -1.788 -3.054 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.489 -1.668 -0.084 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.557 -0.516 -1.019 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.737 0.944 -2.713 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.889 -1.535 0.004 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.773 2.248 -3.138 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.928 -0.234 -0.423 1.00 0.00 H new ATOM 0 HH TYR A 13 -16.852 1.449 -1.513 1.00 0.00 H new ATOM 159 N GLU A 14 -8.918 -3.182 -2.466 1.00 0.00 N ATOM 160 CA GLU A 14 -7.746 -3.990 -2.151 1.00 0.00 C ATOM 161 C GLU A 14 -6.462 -3.257 -2.529 1.00 0.00 C ATOM 162 O GLU A 14 -6.254 -2.905 -3.691 1.00 0.00 O ATOM 163 CB GLU A 14 -7.814 -5.333 -2.882 1.00 0.00 C ATOM 164 CG GLU A 14 -7.043 -6.443 -2.188 1.00 0.00 C ATOM 165 CD GLU A 14 -7.317 -7.808 -2.790 1.00 0.00 C ATOM 166 OE1 GLU A 14 -7.222 -7.939 -4.028 1.00 0.00 O ATOM 167 OE2 GLU A 14 -7.626 -8.744 -2.023 1.00 0.00 O ATOM 0 H GLU A 14 -8.845 -2.653 -3.335 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.738 -4.169 -1.076 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.858 -5.632 -2.978 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.424 -5.208 -3.892 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.975 -6.231 -2.248 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.306 -6.457 -1.130 1.00 0.00 H new ATOM 174 N CYS A 15 -5.604 -3.031 -1.540 1.00 0.00 N ATOM 175 CA CYS A 15 -4.341 -2.339 -1.767 1.00 0.00 C ATOM 176 C CYS A 15 -3.429 -3.156 -2.678 1.00 0.00 C ATOM 177 O CYS A 15 -3.651 -4.349 -2.888 1.00 0.00 O ATOM 178 CB CYS A 15 -3.639 -2.067 -0.435 1.00 0.00 C ATOM 179 SG CYS A 15 -2.167 -1.003 -0.575 1.00 0.00 S ATOM 0 H CYS A 15 -5.760 -3.317 -0.573 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.558 -1.390 -2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.348 -1.600 0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.346 -3.018 0.010 1.00 0.00 H new ATOM 184 N LYS A 16 -2.403 -2.506 -3.216 1.00 0.00 N ATOM 185 CA LYS A 16 -1.456 -3.171 -4.103 1.00 0.00 C ATOM 186 C LYS A 16 -0.111 -3.370 -3.412 1.00 0.00 C ATOM 187 O LYS A 16 0.593 -4.346 -3.671 1.00 0.00 O ATOM 188 CB LYS A 16 -1.267 -2.355 -5.384 1.00 0.00 C ATOM 189 CG LYS A 16 -0.868 -3.194 -6.586 1.00 0.00 C ATOM 190 CD LYS A 16 -1.100 -2.448 -7.889 1.00 0.00 C ATOM 191 CE LYS A 16 -2.503 -2.686 -8.426 1.00 0.00 C ATOM 192 NZ LYS A 16 -2.743 -1.950 -9.698 1.00 0.00 N ATOM 0 H LYS A 16 -2.206 -1.519 -3.053 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.862 -4.150 -4.359 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.195 -1.829 -5.610 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.504 -1.596 -5.212 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.184 -3.469 -6.506 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.441 -4.121 -6.590 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.946 -1.381 -7.731 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.367 -2.769 -8.629 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.653 -3.753 -8.590 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.235 -2.372 -7.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.710 -2.138 -10.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.625 -0.929 -9.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.061 -2.267 -10.417 1.00 0.00 H new ATOM 206 N VAL A 17 0.240 -2.439 -2.529 1.00 0.00 N ATOM 207 CA VAL A 17 1.499 -2.514 -1.799 1.00 0.00 C ATOM 208 C VAL A 17 1.496 -3.680 -0.817 1.00 0.00 C ATOM 209 O VAL A 17 2.313 -4.597 -0.922 1.00 0.00 O ATOM 210 CB VAL A 17 1.780 -1.210 -1.029 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.070 -1.327 -0.232 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.840 -0.029 -1.986 1.00 0.00 C ATOM 0 H VAL A 17 -0.331 -1.624 -2.303 1.00 0.00 H new ATOM 0 HA VAL A 17 2.285 -2.667 -2.539 1.00 0.00 H new ATOM 0 HB VAL A 17 0.963 -1.039 -0.328 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.252 -0.396 0.305 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.984 -2.147 0.481 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.900 -1.522 -0.910 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.039 0.884 -1.425 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.636 -0.190 -2.713 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.887 0.066 -2.507 1.00 0.00 H new ATOM 222 N CYS A 18 0.573 -3.641 0.137 1.00 0.00 N ATOM 223 CA CYS A 18 0.462 -4.694 1.139 1.00 0.00 C ATOM 224 C CYS A 18 -0.724 -5.607 0.841 1.00 0.00 C ATOM 225 O CYS A 18 -1.230 -6.294 1.727 1.00 0.00 O ATOM 226 CB CYS A 18 0.313 -4.085 2.535 1.00 0.00 C ATOM 227 SG CYS A 18 -1.102 -2.950 2.703 1.00 0.00 S ATOM 0 H CYS A 18 -0.110 -2.890 0.238 1.00 0.00 H new ATOM 0 HA CYS A 18 1.374 -5.290 1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.207 -4.890 3.262 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.228 -3.548 2.785 1.00 0.00 H new ATOM 232 N SER A 19 -1.161 -5.608 -0.415 1.00 0.00 N ATOM 233 CA SER A 19 -2.289 -6.433 -0.830 1.00 0.00 C ATOM 234 C SER A 19 -3.314 -6.557 0.293 1.00 0.00 C ATOM 235 O SER A 19 -3.929 -7.608 0.476 1.00 0.00 O ATOM 236 CB SER A 19 -1.805 -7.822 -1.250 1.00 0.00 C ATOM 237 OG SER A 19 -1.095 -8.454 -0.199 1.00 0.00 O ATOM 0 H SER A 19 -0.751 -5.047 -1.162 1.00 0.00 H new ATOM 0 HA SER A 19 -2.767 -5.950 -1.682 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.658 -8.436 -1.538 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.163 -7.737 -2.127 1.00 0.00 H new ATOM 0 HG SER A 19 -0.798 -9.341 -0.492 1.00 0.00 H new ATOM 243 N LYS A 20 -3.494 -5.475 1.044 1.00 0.00 N ATOM 244 CA LYS A 20 -4.445 -5.460 2.149 1.00 0.00 C ATOM 245 C LYS A 20 -5.873 -5.306 1.636 1.00 0.00 C ATOM 246 O LYS A 20 -6.092 -4.908 0.493 1.00 0.00 O ATOM 247 CB LYS A 20 -4.114 -4.322 3.118 1.00 0.00 C ATOM 248 CG LYS A 20 -5.021 -4.276 4.335 1.00 0.00 C ATOM 249 CD LYS A 20 -4.543 -3.249 5.348 1.00 0.00 C ATOM 250 CE LYS A 20 -3.576 -3.862 6.348 1.00 0.00 C ATOM 251 NZ LYS A 20 -2.164 -3.769 5.883 1.00 0.00 N ATOM 0 H LYS A 20 -2.993 -4.597 0.907 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.368 -6.411 2.675 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.081 -4.427 3.449 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.184 -3.372 2.587 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.037 -4.035 4.024 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.055 -5.260 4.802 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.056 -2.423 4.829 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.400 -2.832 5.877 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.676 -3.355 7.308 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.837 -4.908 6.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.763 -4.725 5.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.134 -3.297 4.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.608 -3.221 6.570 1.00 0.00 H new ATOM 265 N ALA A 21 -6.841 -5.622 2.490 1.00 0.00 N ATOM 266 CA ALA A 21 -8.247 -5.515 2.124 1.00 0.00 C ATOM 267 C ALA A 21 -9.014 -4.664 3.131 1.00 0.00 C ATOM 268 O ALA A 21 -8.826 -4.796 4.341 1.00 0.00 O ATOM 269 CB ALA A 21 -8.872 -6.898 2.016 1.00 0.00 C ATOM 0 H ALA A 21 -6.677 -5.954 3.440 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.307 -5.024 1.153 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.923 -6.802 1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.349 -7.475 1.253 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.793 -7.409 2.975 1.00 0.00 H new ATOM 275 N PHE A 22 -9.878 -3.790 2.625 1.00 0.00 N ATOM 276 CA PHE A 22 -10.671 -2.916 3.481 1.00 0.00 C ATOM 277 C PHE A 22 -12.157 -3.037 3.153 1.00 0.00 C ATOM 278 O PHE A 22 -12.534 -3.298 2.010 1.00 0.00 O ATOM 279 CB PHE A 22 -10.219 -1.463 3.321 1.00 0.00 C ATOM 280 CG PHE A 22 -8.727 -1.292 3.357 1.00 0.00 C ATOM 281 CD1 PHE A 22 -7.978 -1.385 2.195 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.074 -1.040 4.552 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.605 -1.228 2.224 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.701 -0.882 4.587 1.00 0.00 C ATOM 285 CZ PHE A 22 -5.966 -0.977 3.422 1.00 0.00 C ATOM 0 H PHE A 22 -10.047 -3.668 1.626 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.518 -3.225 4.515 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.599 -1.075 2.376 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.665 -0.863 4.114 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.473 -1.582 1.256 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.644 -0.966 5.467 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.033 -1.302 1.311 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.204 -0.684 5.525 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.893 -0.855 3.448 1.00 0.00 H new ATOM 295 N THR A 23 -12.997 -2.846 4.166 1.00 0.00 N ATOM 296 CA THR A 23 -14.441 -2.935 3.988 1.00 0.00 C ATOM 297 C THR A 23 -14.989 -1.686 3.306 1.00 0.00 C ATOM 298 O THR A 23 -15.895 -1.768 2.477 1.00 0.00 O ATOM 299 CB THR A 23 -15.162 -3.129 5.335 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.579 -3.181 5.129 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.825 -2.000 6.297 1.00 0.00 C ATOM 0 H THR A 23 -12.702 -2.629 5.118 1.00 0.00 H new ATOM 0 HA THR A 23 -14.629 -3.803 3.356 1.00 0.00 H new ATOM 0 HB THR A 23 -14.824 -4.069 5.771 1.00 0.00 H new ATOM 0 HG1 THR A 23 -17.030 -3.306 5.990 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.346 -2.159 7.241 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.750 -1.982 6.474 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.138 -1.049 5.866 1.00 0.00 H new ATOM 309 N GLN A 24 -14.433 -0.532 3.660 1.00 0.00 N ATOM 310 CA GLN A 24 -14.868 0.734 3.082 1.00 0.00 C ATOM 311 C GLN A 24 -13.698 1.465 2.432 1.00 0.00 C ATOM 312 O GLN A 24 -12.539 1.241 2.783 1.00 0.00 O ATOM 313 CB GLN A 24 -15.504 1.618 4.156 1.00 0.00 C ATOM 314 CG GLN A 24 -16.935 1.231 4.493 1.00 0.00 C ATOM 315 CD GLN A 24 -17.753 2.403 4.999 1.00 0.00 C ATOM 316 OE1 GLN A 24 -18.209 3.239 4.219 1.00 0.00 O ATOM 317 NE2 GLN A 24 -17.942 2.469 6.312 1.00 0.00 N ATOM 0 H GLN A 24 -13.681 -0.448 4.344 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.610 0.518 2.314 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.900 1.567 5.062 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.486 2.654 3.819 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.413 0.815 3.606 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.927 0.446 5.249 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -17.545 1.753 6.921 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -18.484 3.235 6.711 1.00 0.00 H new ATOM 326 N LYS A 25 -14.008 2.341 1.482 1.00 0.00 N ATOM 327 CA LYS A 25 -12.983 3.107 0.783 1.00 0.00 C ATOM 328 C LYS A 25 -12.284 4.074 1.732 1.00 0.00 C ATOM 329 O LYS A 25 -11.071 4.268 1.654 1.00 0.00 O ATOM 330 CB LYS A 25 -13.603 3.880 -0.384 1.00 0.00 C ATOM 331 CG LYS A 25 -14.486 5.036 0.052 1.00 0.00 C ATOM 332 CD LYS A 25 -13.692 6.324 0.186 1.00 0.00 C ATOM 333 CE LYS A 25 -13.473 6.987 -1.166 1.00 0.00 C ATOM 334 NZ LYS A 25 -12.486 8.099 -1.085 1.00 0.00 N ATOM 0 H LYS A 25 -14.962 2.538 1.178 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.243 2.407 0.396 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.805 4.263 -1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.192 3.193 -0.992 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.288 5.176 -0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.956 4.796 1.006 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.220 7.011 0.848 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.728 6.112 0.649 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.124 6.244 -1.883 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -14.422 7.370 -1.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.629 8.749 -1.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.617 8.615 -0.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.522 7.711 -1.122 1.00 0.00 H new ATOM 348 N ALA A 26 -13.057 4.678 2.630 1.00 0.00 N ATOM 349 CA ALA A 26 -12.510 5.622 3.597 1.00 0.00 C ATOM 350 C ALA A 26 -11.231 5.083 4.228 1.00 0.00 C ATOM 351 O ALA A 26 -10.267 5.821 4.429 1.00 0.00 O ATOM 352 CB ALA A 26 -13.542 5.932 4.672 1.00 0.00 C ATOM 0 H ALA A 26 -14.063 4.530 2.707 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.262 6.543 3.069 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.121 6.638 5.388 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.428 6.368 4.211 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.817 5.012 5.188 1.00 0.00 H new ATOM 358 N HIS A 27 -11.230 3.790 4.540 1.00 0.00 N ATOM 359 CA HIS A 27 -10.068 3.152 5.150 1.00 0.00 C ATOM 360 C HIS A 27 -8.915 3.060 4.155 1.00 0.00 C ATOM 361 O HIS A 27 -7.773 3.384 4.482 1.00 0.00 O ATOM 362 CB HIS A 27 -10.434 1.756 5.656 1.00 0.00 C ATOM 363 CG HIS A 27 -11.241 1.769 6.917 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.445 1.109 7.047 1.00 0.00 N ATOM 365 CD2 HIS A 27 -11.010 2.365 8.110 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.920 1.300 8.264 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.068 2.059 8.930 1.00 0.00 N ATOM 0 H HIS A 27 -12.020 3.164 4.381 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.749 3.764 5.994 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.994 1.233 4.881 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.519 1.189 5.826 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.153 2.969 8.369 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.847 0.903 8.650 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.178 2.367 9.896 1.00 0.00 H new ATOM 375 N LEU A 28 -9.221 2.616 2.941 1.00 0.00 N ATOM 376 CA LEU A 28 -8.210 2.480 1.899 1.00 0.00 C ATOM 377 C LEU A 28 -7.609 3.837 1.543 1.00 0.00 C ATOM 378 O LEU A 28 -6.404 4.047 1.677 1.00 0.00 O ATOM 379 CB LEU A 28 -8.818 1.836 0.651 1.00 0.00 C ATOM 380 CG LEU A 28 -7.970 1.901 -0.619 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.917 0.804 -0.614 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.851 1.792 -1.855 1.00 0.00 C ATOM 0 H LEU A 28 -10.161 2.344 2.654 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.415 1.839 2.280 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.026 0.789 0.872 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.776 2.316 0.449 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.461 2.865 -0.644 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.323 0.866 -1.526 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.267 0.928 0.252 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.406 -0.169 -0.565 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.230 1.840 -2.750 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.388 0.844 -1.837 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.567 2.614 -1.865 1.00 0.00 H new ATOM 394 N ALA A 29 -8.458 4.754 1.091 1.00 0.00 N ATOM 395 CA ALA A 29 -8.012 6.091 0.720 1.00 0.00 C ATOM 396 C ALA A 29 -7.024 6.643 1.742 1.00 0.00 C ATOM 397 O ALA A 29 -5.915 7.046 1.391 1.00 0.00 O ATOM 398 CB ALA A 29 -9.205 7.025 0.578 1.00 0.00 C ATOM 0 H ALA A 29 -9.459 4.595 0.973 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.501 6.024 -0.241 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.857 8.020 0.301 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.874 6.646 -0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.740 7.079 1.526 1.00 0.00 H new ATOM 404 N GLN A 30 -7.434 6.659 3.006 1.00 0.00 N ATOM 405 CA GLN A 30 -6.584 7.163 4.078 1.00 0.00 C ATOM 406 C GLN A 30 -5.334 6.304 4.231 1.00 0.00 C ATOM 407 O GLN A 30 -4.234 6.821 4.431 1.00 0.00 O ATOM 408 CB GLN A 30 -7.358 7.198 5.397 1.00 0.00 C ATOM 409 CG GLN A 30 -6.586 7.839 6.539 1.00 0.00 C ATOM 410 CD GLN A 30 -6.219 9.283 6.258 1.00 0.00 C ATOM 411 OE1 GLN A 30 -6.949 9.998 5.571 1.00 0.00 O ATOM 412 NE2 GLN A 30 -5.083 9.720 6.790 1.00 0.00 N ATOM 0 H GLN A 30 -8.349 6.329 3.313 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.277 8.176 3.818 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.289 7.744 5.248 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.627 6.180 5.678 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.184 7.791 7.449 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.677 7.267 6.724 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.509 9.092 7.353 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.785 10.683 6.636 1.00 0.00 H new ATOM 421 N HIS A 31 -5.509 4.990 4.137 1.00 0.00 N ATOM 422 CA HIS A 31 -4.394 4.058 4.265 1.00 0.00 C ATOM 423 C HIS A 31 -3.298 4.381 3.254 1.00 0.00 C ATOM 424 O HIS A 31 -2.160 4.666 3.629 1.00 0.00 O ATOM 425 CB HIS A 31 -4.877 2.621 4.069 1.00 0.00 C ATOM 426 CG HIS A 31 -3.806 1.689 3.593 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.738 1.306 4.377 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.643 1.060 2.405 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.964 0.484 3.692 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.491 0.318 2.492 1.00 0.00 N ATOM 0 H HIS A 31 -6.413 4.546 3.973 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.981 4.160 5.268 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.278 2.249 5.012 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.697 2.617 3.350 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.572 1.610 5.336 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.297 1.129 1.549 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.055 0.025 4.052 1.00 0.00 H new ATOM 438 N GLN A 32 -3.648 4.335 1.973 1.00 0.00 N ATOM 439 CA GLN A 32 -2.693 4.621 0.909 1.00 0.00 C ATOM 440 C GLN A 32 -1.740 5.740 1.320 1.00 0.00 C ATOM 441 O GLN A 32 -0.564 5.733 0.956 1.00 0.00 O ATOM 442 CB GLN A 32 -3.428 5.007 -0.375 1.00 0.00 C ATOM 443 CG GLN A 32 -4.066 3.826 -1.089 1.00 0.00 C ATOM 444 CD GLN A 32 -4.319 4.100 -2.558 1.00 0.00 C ATOM 445 OE1 GLN A 32 -3.468 3.833 -3.407 1.00 0.00 O ATOM 446 NE2 GLN A 32 -5.494 4.636 -2.867 1.00 0.00 N ATOM 0 H GLN A 32 -4.586 4.102 1.647 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.109 3.719 0.727 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.201 5.737 -0.136 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.727 5.495 -1.052 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.418 2.955 -0.992 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.009 3.578 -0.602 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.170 4.841 -2.131 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.720 4.842 -3.840 1.00 0.00 H new ATOM 455 N LYS A 33 -2.256 6.700 2.079 1.00 0.00 N ATOM 456 CA LYS A 33 -1.452 7.826 2.541 1.00 0.00 C ATOM 457 C LYS A 33 -0.106 7.350 3.076 1.00 0.00 C ATOM 458 O LYS A 33 0.946 7.849 2.673 1.00 0.00 O ATOM 459 CB LYS A 33 -2.200 8.601 3.628 1.00 0.00 C ATOM 460 CG LYS A 33 -3.557 9.118 3.183 1.00 0.00 C ATOM 461 CD LYS A 33 -3.444 10.477 2.514 1.00 0.00 C ATOM 462 CE LYS A 33 -4.787 10.947 1.976 1.00 0.00 C ATOM 463 NZ LYS A 33 -5.637 11.539 3.045 1.00 0.00 N ATOM 0 H LYS A 33 -3.228 6.721 2.388 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.273 8.485 1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.334 7.955 4.496 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.587 9.443 3.949 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.009 8.407 2.491 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.220 9.190 4.045 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.062 11.205 3.230 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.723 10.423 1.698 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.625 11.685 1.190 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.310 10.106 1.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.491 11.953 2.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.911 10.798 3.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.103 12.280 3.542 1.00 0.00 H new ATOM 477 N THR A 34 -0.144 6.381 3.985 1.00 0.00 N ATOM 478 CA THR A 34 1.073 5.837 4.574 1.00 0.00 C ATOM 479 C THR A 34 2.010 5.296 3.501 1.00 0.00 C ATOM 480 O THR A 34 3.231 5.328 3.654 1.00 0.00 O ATOM 481 CB THR A 34 0.757 4.713 5.578 1.00 0.00 C ATOM 482 OG1 THR A 34 1.966 4.248 6.190 1.00 0.00 O ATOM 483 CG2 THR A 34 0.054 3.553 4.889 1.00 0.00 C ATOM 0 H THR A 34 -1.005 5.957 4.329 1.00 0.00 H new ATOM 0 HA THR A 34 1.563 6.657 5.100 1.00 0.00 H new ATOM 0 HB THR A 34 0.094 5.116 6.343 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.756 3.534 6.828 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.159 2.772 5.618 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.880 3.903 4.449 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.696 3.152 4.105 1.00 0.00 H new ATOM 491 N HIS A 35 1.431 4.800 2.412 1.00 0.00 N ATOM 492 CA HIS A 35 2.215 4.252 1.311 1.00 0.00 C ATOM 493 C HIS A 35 2.848 5.369 0.486 1.00 0.00 C ATOM 494 O HIS A 35 2.149 6.143 -0.170 1.00 0.00 O ATOM 495 CB HIS A 35 1.337 3.377 0.416 1.00 0.00 C ATOM 496 CG HIS A 35 1.126 1.994 0.952 1.00 0.00 C ATOM 497 ND1 HIS A 35 2.139 1.240 1.507 1.00 0.00 N ATOM 498 CD2 HIS A 35 0.011 1.230 1.017 1.00 0.00 C ATOM 499 CE1 HIS A 35 1.655 0.072 1.889 1.00 0.00 C ATOM 500 NE2 HIS A 35 0.366 0.040 1.603 1.00 0.00 N ATOM 0 H HIS A 35 0.422 4.766 2.269 1.00 0.00 H new ATOM 0 HA HIS A 35 3.011 3.640 1.735 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.368 3.860 0.288 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.793 3.309 -0.572 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.109 1.538 1.607 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.975 1.505 0.672 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.218 -0.722 2.356 1.00 0.00 H new ATOM 508 N THR A 36 4.174 5.449 0.524 1.00 0.00 N ATOM 509 CA THR A 36 4.900 6.472 -0.217 1.00 0.00 C ATOM 510 C THR A 36 4.570 6.412 -1.704 1.00 0.00 C ATOM 511 O THR A 36 3.897 5.490 -2.164 1.00 0.00 O ATOM 512 CB THR A 36 6.423 6.324 -0.035 1.00 0.00 C ATOM 513 OG1 THR A 36 6.825 4.985 -0.343 1.00 0.00 O ATOM 514 CG2 THR A 36 6.833 6.668 1.389 1.00 0.00 C ATOM 0 H THR A 36 4.767 4.817 1.061 1.00 0.00 H new ATOM 0 HA THR A 36 4.585 7.435 0.184 1.00 0.00 H new ATOM 0 HB THR A 36 6.918 7.017 -0.716 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.794 4.899 -0.227 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.912 6.556 1.494 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.551 7.698 1.610 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.330 5.997 2.085 1.00 0.00 H new ATOM 522 N GLY A 37 5.048 7.401 -2.453 1.00 0.00 N ATOM 523 CA GLY A 37 4.793 7.441 -3.881 1.00 0.00 C ATOM 524 C GLY A 37 5.389 8.668 -4.542 1.00 0.00 C ATOM 525 O GLY A 37 5.849 8.604 -5.682 1.00 0.00 O ATOM 0 H GLY A 37 5.608 8.176 -2.096 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.205 6.545 -4.346 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.717 7.424 -4.055 1.00 0.00 H new ATOM 529 N GLU A 38 5.380 9.788 -3.826 1.00 0.00 N ATOM 530 CA GLU A 38 5.922 11.035 -4.353 1.00 0.00 C ATOM 531 C GLU A 38 7.226 10.787 -5.105 1.00 0.00 C ATOM 532 O GLU A 38 8.281 10.601 -4.498 1.00 0.00 O ATOM 533 CB GLU A 38 6.157 12.034 -3.218 1.00 0.00 C ATOM 534 CG GLU A 38 6.194 13.482 -3.679 1.00 0.00 C ATOM 535 CD GLU A 38 6.288 14.460 -2.524 1.00 0.00 C ATOM 536 OE1 GLU A 38 5.506 14.318 -1.561 1.00 0.00 O ATOM 537 OE2 GLU A 38 7.144 15.367 -2.584 1.00 0.00 O ATOM 0 H GLU A 38 5.004 9.857 -2.880 1.00 0.00 H new ATOM 0 HA GLU A 38 5.195 11.452 -5.050 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.368 11.918 -2.474 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.099 11.795 -2.724 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.047 13.626 -4.343 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.297 13.697 -4.260 1.00 0.00 H new ATOM 544 N LYS A 39 7.146 10.785 -6.431 1.00 0.00 N ATOM 545 CA LYS A 39 8.318 10.560 -7.268 1.00 0.00 C ATOM 546 C LYS A 39 8.108 11.136 -8.665 1.00 0.00 C ATOM 547 O LYS A 39 7.061 10.951 -9.288 1.00 0.00 O ATOM 548 CB LYS A 39 8.624 9.064 -7.363 1.00 0.00 C ATOM 549 CG LYS A 39 8.989 8.433 -6.030 1.00 0.00 C ATOM 550 CD LYS A 39 9.351 6.965 -6.189 1.00 0.00 C ATOM 551 CE LYS A 39 8.129 6.071 -6.042 1.00 0.00 C ATOM 552 NZ LYS A 39 7.199 6.208 -7.197 1.00 0.00 N ATOM 0 H LYS A 39 6.281 10.937 -6.949 1.00 0.00 H new ATOM 0 HA LYS A 39 9.165 11.069 -6.807 1.00 0.00 H new ATOM 0 HB2 LYS A 39 7.755 8.549 -7.774 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.445 8.913 -8.064 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.829 8.970 -5.590 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.152 8.530 -5.339 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.805 6.805 -7.167 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.096 6.690 -5.443 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.448 5.032 -5.954 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.604 6.323 -5.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.734 5.296 -7.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 6.479 6.927 -6.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.734 6.498 -8.041 1.00 0.00 H new ATOM 566 N PRO A 40 9.124 11.850 -9.172 1.00 0.00 N ATOM 567 CA PRO A 40 9.074 12.465 -10.501 1.00 0.00 C ATOM 568 C PRO A 40 9.114 11.430 -11.621 1.00 0.00 C ATOM 569 O PRO A 40 8.355 11.516 -12.586 1.00 0.00 O ATOM 570 CB PRO A 40 10.330 13.339 -10.535 1.00 0.00 C ATOM 571 CG PRO A 40 11.264 12.698 -9.568 1.00 0.00 C ATOM 572 CD PRO A 40 10.400 12.111 -8.485 1.00 0.00 C ATOM 0 HA PRO A 40 8.149 13.019 -10.659 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.760 13.375 -11.536 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.106 14.366 -10.247 1.00 0.00 H new ATOM 0 HG2 PRO A 40 11.859 11.925 -10.054 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.962 13.427 -9.158 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.832 11.197 -8.078 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.274 12.803 -7.652 1.00 0.00 H new ATOM 580 N SER A 41 10.004 10.452 -11.484 1.00 0.00 N ATOM 581 CA SER A 41 10.146 9.402 -12.486 1.00 0.00 C ATOM 582 C SER A 41 9.491 8.108 -12.013 1.00 0.00 C ATOM 583 O SER A 41 8.740 7.473 -12.752 1.00 0.00 O ATOM 584 CB SER A 41 11.624 9.157 -12.793 1.00 0.00 C ATOM 585 OG SER A 41 12.317 8.711 -11.640 1.00 0.00 O ATOM 0 H SER A 41 10.637 10.365 -10.689 1.00 0.00 H new ATOM 0 HA SER A 41 9.644 9.731 -13.396 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.716 8.415 -13.586 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.079 10.076 -13.162 1.00 0.00 H new ATOM 0 HG SER A 41 13.259 8.560 -11.863 1.00 0.00 H new ATOM 591 N GLY A 42 9.782 7.724 -10.774 1.00 0.00 N ATOM 592 CA GLY A 42 9.214 6.507 -10.222 1.00 0.00 C ATOM 593 C GLY A 42 9.959 5.265 -10.668 1.00 0.00 C ATOM 594 O GLY A 42 10.961 5.338 -11.380 1.00 0.00 O ATOM 0 H GLY A 42 10.400 8.233 -10.143 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.228 6.564 -9.134 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.169 6.428 -10.523 1.00 0.00 H new ATOM 598 N PRO A 43 9.467 4.091 -10.245 1.00 0.00 N ATOM 599 CA PRO A 43 10.079 2.805 -10.593 1.00 0.00 C ATOM 600 C PRO A 43 9.902 2.459 -12.067 1.00 0.00 C ATOM 601 O PRO A 43 10.825 1.962 -12.713 1.00 0.00 O ATOM 602 CB PRO A 43 9.324 1.804 -9.714 1.00 0.00 C ATOM 603 CG PRO A 43 8.008 2.450 -9.449 1.00 0.00 C ATOM 604 CD PRO A 43 8.276 3.929 -9.395 1.00 0.00 C ATOM 0 HA PRO A 43 11.157 2.809 -10.430 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.200 0.847 -10.221 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.862 1.607 -8.787 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.291 2.212 -10.235 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.582 2.096 -8.510 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.431 4.505 -9.773 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.461 4.267 -8.375 1.00 0.00 H new ATOM 612 N SER A 44 8.712 2.725 -12.594 1.00 0.00 N ATOM 613 CA SER A 44 8.413 2.438 -13.992 1.00 0.00 C ATOM 614 C SER A 44 7.826 3.664 -14.685 1.00 0.00 C ATOM 615 O SER A 44 7.095 4.445 -14.076 1.00 0.00 O ATOM 616 CB SER A 44 7.438 1.264 -14.097 1.00 0.00 C ATOM 617 OG SER A 44 7.403 0.746 -15.416 1.00 0.00 O ATOM 0 H SER A 44 7.938 3.139 -12.074 1.00 0.00 H new ATOM 0 HA SER A 44 9.346 2.172 -14.490 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.734 0.478 -13.402 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.440 1.589 -13.804 1.00 0.00 H new ATOM 0 HG SER A 44 6.774 -0.004 -15.456 1.00 0.00 H new ATOM 623 N SER A 45 8.153 3.827 -15.963 1.00 0.00 N ATOM 624 CA SER A 45 7.662 4.960 -16.740 1.00 0.00 C ATOM 625 C SER A 45 6.144 4.907 -16.877 1.00 0.00 C ATOM 626 O SER A 45 5.532 3.850 -16.730 1.00 0.00 O ATOM 627 CB SER A 45 8.311 4.975 -18.125 1.00 0.00 C ATOM 628 OG SER A 45 9.655 5.419 -18.054 1.00 0.00 O ATOM 0 H SER A 45 8.756 3.189 -16.483 1.00 0.00 H new ATOM 0 HA SER A 45 7.930 5.875 -16.212 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.278 3.975 -18.556 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.744 5.628 -18.789 1.00 0.00 H new ATOM 0 HG SER A 45 10.048 5.418 -18.952 1.00 0.00 H new ATOM 634 N GLY A 46 5.541 6.058 -17.161 1.00 0.00 N ATOM 635 CA GLY A 46 4.100 6.122 -17.314 1.00 0.00 C ATOM 636 C GLY A 46 3.608 7.530 -17.586 1.00 0.00 C ATOM 637 O GLY A 46 3.234 8.227 -16.644 1.00 0.00 O ATOM 0 H GLY A 46 6.025 6.947 -17.288 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.795 5.469 -18.132 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.624 5.743 -16.410 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 201 -1.201 -1.059 1.601 1.00 0.00 ZN