USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 588 hydrogens (96 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 17 HIS HE2 : A 17 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 45 HIS HE2 : A 45 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 53 HIS HE2 : A 53 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 69 HEC HAC : A 69 HEC CAC : A 29 CYS SG :(H bumps) USER MOD NoAdj-H: A 69 HEC HAB : A 69 HEC CAB : A 26 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAC : A 70 HEC CAC : A 52 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAB : A 70 HEC CAB : A 49 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAC : A 71 HEC CAC : A 65 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAB : A 71 HEC CAB : A 62 CYS SG :(H bumps) USER MOD Set 1.1: A 36 LYS NZ :NH3+ -153:sc= 1.11 (180deg=-0.518) USER MOD Set 1.2: A 69 HEC O2D : rot -134:sc= 0.99 USER MOD Set 2.1: A 51 THR OG1 : rot 115:sc= 2.26 USER MOD Set 2.2: A 54 LYS NZ :NH3+ -178:sc= 0.362 (180deg=-0.942) USER MOD Set 3.1: A 10 LYS NZ :NH3+ -153:sc= 0.832 (180deg=-0.613) USER MOD Set 3.2: A 71 HEC O2A : rot -117:sc= -0.668! USER MOD Single : A 1 ALA N :NH3+ -106:sc= 0.487 (180deg=0.00873) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0767 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.185 K(o=0.19,f=-2.1) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0263 USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= 1.31 (180deg=1.01) USER MOD Single : A 23 LYS NZ :NH3+ 173:sc= 1.27 (180deg=1.1) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -169:sc= 1.07 (180deg=-0.374) USER MOD Single : A 50 LYS NZ :NH3+ 169:sc= 1.25 (180deg=1.13) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.298 X(o=-0.3,f=-0.26) USER MOD Single : A 57 ASN : amide:sc= -0.806 K(o=-0.81,f=-3.7!) USER MOD Single : A 60 THR OG1 : rot 132:sc= 1.23 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 HEC O2A : rot 166:sc= 0 USER MOD Single : A 70 HEC O2A : rot 177:sc= 0 USER MOD Single : A 70 HEC O2D : rot 179:sc= -0.651! USER MOD Single : A 71 HEC O2D : rot -119:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.740 -11.395 -9.714 1.00 0.00 N ATOM 2 CA ALA A 1 -2.100 -10.904 -9.432 1.00 0.00 C ATOM 3 C ALA A 1 -1.981 -9.398 -9.483 1.00 0.00 C ATOM 4 O ALA A 1 -0.829 -8.952 -9.524 1.00 0.00 O ATOM 5 CB ALA A 1 -2.628 -11.355 -8.068 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.703 -11.781 -10.679 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.063 -10.610 -9.629 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.492 -12.141 -9.033 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.812 -11.303 -10.154 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.634 -10.962 -7.919 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.655 -12.444 -8.030 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.972 -10.981 -7.282 1.00 0.00 H new ATOM 13 N ASP A 2 -3.108 -8.692 -9.515 1.00 0.00 N ATOM 14 CA ASP A 2 -3.177 -7.307 -9.949 1.00 0.00 C ATOM 15 C ASP A 2 -3.776 -6.429 -8.855 1.00 0.00 C ATOM 16 O ASP A 2 -3.397 -5.264 -8.723 1.00 0.00 O ATOM 17 CB ASP A 2 -3.984 -7.239 -11.254 1.00 0.00 C ATOM 18 CG ASP A 2 -3.209 -7.829 -12.432 1.00 0.00 C ATOM 19 OD1 ASP A 2 -2.770 -8.995 -12.300 1.00 0.00 O ATOM 20 OD2 ASP A 2 -3.049 -7.094 -13.430 1.00 0.00 O ATOM 0 H ASP A 2 -4.011 -9.076 -9.235 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.175 -6.923 -10.140 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.923 -7.779 -11.129 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.239 -6.202 -11.470 1.00 0.00 H new ATOM 25 N VAL A 3 -4.664 -7.012 -8.049 1.00 0.00 N ATOM 26 CA VAL A 3 -5.264 -6.418 -6.869 1.00 0.00 C ATOM 27 C VAL A 3 -5.325 -7.549 -5.845 1.00 0.00 C ATOM 28 O VAL A 3 -5.472 -8.706 -6.244 1.00 0.00 O ATOM 29 CB VAL A 3 -6.645 -5.833 -7.226 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.660 -6.910 -7.638 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.220 -4.996 -6.078 1.00 0.00 C ATOM 0 H VAL A 3 -4.997 -7.961 -8.217 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.697 -5.581 -6.462 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.476 -5.187 -8.087 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.613 -6.439 -7.878 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.289 -7.444 -8.513 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.799 -7.612 -6.816 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.194 -4.601 -6.368 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.331 -5.621 -5.192 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.545 -4.170 -5.856 1.00 0.00 H new ATOM 41 N VAL A 4 -5.146 -7.242 -4.559 1.00 0.00 N ATOM 42 CA VAL A 4 -5.108 -8.237 -3.489 1.00 0.00 C ATOM 43 C VAL A 4 -5.860 -7.688 -2.269 1.00 0.00 C ATOM 44 O VAL A 4 -5.313 -7.639 -1.174 1.00 0.00 O ATOM 45 CB VAL A 4 -3.645 -8.624 -3.156 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.586 -9.919 -2.332 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.771 -8.830 -4.402 1.00 0.00 C ATOM 0 H VAL A 4 -5.022 -6.285 -4.229 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.605 -9.152 -3.811 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.254 -7.780 -2.588 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.547 -10.165 -2.114 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.130 -9.781 -1.398 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.040 -10.732 -2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.760 -9.099 -4.097 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.190 -9.630 -5.012 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.742 -7.908 -4.982 1.00 0.00 H new ATOM 57 N THR A 5 -7.101 -7.235 -2.462 1.00 0.00 N ATOM 58 CA THR A 5 -7.945 -6.636 -1.433 1.00 0.00 C ATOM 59 C THR A 5 -7.869 -7.385 -0.093 1.00 0.00 C ATOM 60 O THR A 5 -8.060 -8.600 -0.070 1.00 0.00 O ATOM 61 CB THR A 5 -9.380 -6.627 -1.971 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.351 -6.188 -3.318 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.299 -5.713 -1.152 1.00 0.00 C ATOM 0 H THR A 5 -7.559 -7.278 -3.372 1.00 0.00 H new ATOM 0 HA THR A 5 -7.595 -5.625 -1.224 1.00 0.00 H new ATOM 0 HB THR A 5 -9.781 -7.638 -1.898 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.262 -6.178 -3.679 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.305 -5.739 -1.571 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.327 -6.057 -0.118 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.919 -4.692 -1.184 1.00 0.00 H new ATOM 71 N TYR A 6 -7.624 -6.666 1.011 1.00 0.00 N ATOM 72 CA TYR A 6 -7.606 -7.230 2.364 1.00 0.00 C ATOM 73 C TYR A 6 -8.780 -6.681 3.176 1.00 0.00 C ATOM 74 O TYR A 6 -9.301 -5.610 2.865 1.00 0.00 O ATOM 75 CB TYR A 6 -6.274 -6.918 3.060 1.00 0.00 C ATOM 76 CG TYR A 6 -5.154 -7.889 2.744 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.292 -7.649 1.661 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.942 -9.010 3.569 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.245 -8.544 1.380 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.875 -9.887 3.308 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.021 -9.647 2.218 1.00 0.00 C ATOM 82 OH TYR A 6 -1.979 -10.488 1.960 1.00 0.00 O ATOM 0 H TYR A 6 -7.431 -5.665 0.987 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.707 -8.313 2.294 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.958 -5.914 2.777 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.436 -6.909 4.138 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.434 -6.775 1.043 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.601 -9.196 4.404 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.613 -8.383 0.519 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.712 -10.744 3.944 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.960 -11.201 2.632 1.00 0.00 H new ATOM 92 N GLU A 7 -9.185 -7.414 4.218 1.00 0.00 N ATOM 93 CA GLU A 7 -10.327 -7.108 5.068 1.00 0.00 C ATOM 94 C GLU A 7 -9.835 -6.725 6.467 1.00 0.00 C ATOM 95 O GLU A 7 -9.305 -7.575 7.181 1.00 0.00 O ATOM 96 CB GLU A 7 -11.255 -8.329 5.122 1.00 0.00 C ATOM 97 CG GLU A 7 -11.738 -8.748 3.724 1.00 0.00 C ATOM 98 CD GLU A 7 -12.710 -9.923 3.776 1.00 0.00 C ATOM 99 OE1 GLU A 7 -13.467 -10.002 4.767 1.00 0.00 O ATOM 100 OE2 GLU A 7 -12.681 -10.719 2.813 1.00 0.00 O ATOM 0 H GLU A 7 -8.704 -8.269 4.499 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.886 -6.265 4.661 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.730 -9.163 5.589 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.116 -8.102 5.750 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.222 -7.900 3.240 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.878 -9.017 3.110 1.00 0.00 H new ATOM 107 N ASN A 8 -10.002 -5.460 6.865 1.00 0.00 N ATOM 108 CA ASN A 8 -9.675 -4.993 8.210 1.00 0.00 C ATOM 109 C ASN A 8 -10.935 -5.042 9.070 1.00 0.00 C ATOM 110 O ASN A 8 -12.005 -5.410 8.591 1.00 0.00 O ATOM 111 CB ASN A 8 -9.180 -3.542 8.182 1.00 0.00 C ATOM 112 CG ASN A 8 -8.023 -3.289 7.234 1.00 0.00 C ATOM 113 OD1 ASN A 8 -6.868 -3.310 7.641 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.334 -2.973 5.983 1.00 0.00 N ATOM 0 H ASN A 8 -10.370 -4.729 6.257 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.892 -5.634 8.615 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.010 -2.894 7.902 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.877 -3.255 9.189 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.597 -2.735 5.319 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.310 -2.968 5.686 1.00 0.00 H new ATOM 121 N LYS A 9 -10.847 -4.566 10.320 1.00 0.00 N ATOM 122 CA LYS A 9 -12.045 -4.138 11.025 1.00 0.00 C ATOM 123 C LYS A 9 -12.466 -2.783 10.440 1.00 0.00 C ATOM 124 O LYS A 9 -13.638 -2.570 10.147 1.00 0.00 O ATOM 125 CB LYS A 9 -11.794 -4.123 12.540 1.00 0.00 C ATOM 126 CG LYS A 9 -13.094 -3.892 13.326 1.00 0.00 C ATOM 127 CD LYS A 9 -12.909 -4.046 14.846 1.00 0.00 C ATOM 128 CE LYS A 9 -12.672 -5.511 15.255 1.00 0.00 C ATOM 129 NZ LYS A 9 -12.672 -5.694 16.722 1.00 0.00 N ATOM 0 H LYS A 9 -9.978 -4.472 10.846 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.873 -4.833 10.885 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.347 -5.069 12.845 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.077 -3.339 12.783 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.471 -2.892 13.110 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -13.850 -4.598 12.984 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.065 -3.438 15.171 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.792 -3.665 15.359 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.446 -6.138 14.813 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.718 -5.849 14.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.509 -6.696 16.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.917 -5.117 17.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.591 -5.398 17.109 1.00 0.00 H new ATOM 143 N LYS A 10 -11.501 -1.883 10.219 1.00 0.00 N ATOM 144 CA LYS A 10 -11.697 -0.618 9.509 1.00 0.00 C ATOM 145 C LYS A 10 -11.710 -0.877 8.001 1.00 0.00 C ATOM 146 O LYS A 10 -10.841 -0.417 7.260 1.00 0.00 O ATOM 147 CB LYS A 10 -10.621 0.390 9.951 1.00 0.00 C ATOM 148 CG LYS A 10 -10.897 0.786 11.407 1.00 0.00 C ATOM 149 CD LYS A 10 -9.607 1.010 12.207 1.00 0.00 C ATOM 150 CE LYS A 10 -9.844 0.644 13.678 1.00 0.00 C ATOM 151 NZ LYS A 10 -9.941 -0.822 13.852 1.00 0.00 N ATOM 0 H LYS A 10 -10.541 -2.019 10.537 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.661 -0.175 9.759 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.628 -0.051 9.860 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.639 1.270 9.309 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.496 1.697 11.426 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.488 0.006 11.887 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.802 0.402 11.796 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.293 2.051 12.127 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.029 1.033 14.289 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.761 1.117 14.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.526 -1.035 14.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.376 -1.244 13.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.989 -1.219 13.987 1.00 0.00 H new ATOM 165 N GLY A 11 -12.686 -1.667 7.567 1.00 0.00 N ATOM 166 CA GLY A 11 -13.101 -1.724 6.179 1.00 0.00 C ATOM 167 C GLY A 11 -12.175 -2.572 5.314 1.00 0.00 C ATOM 168 O GLY A 11 -11.153 -3.099 5.764 1.00 0.00 O ATOM 0 H GLY A 11 -13.213 -2.290 8.179 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.112 -2.129 6.124 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -13.140 -0.712 5.776 1.00 0.00 H new ATOM 172 N ASN A 12 -12.553 -2.717 4.044 1.00 0.00 N ATOM 173 CA ASN A 12 -11.856 -3.590 3.116 1.00 0.00 C ATOM 174 C ASN A 12 -10.905 -2.739 2.287 1.00 0.00 C ATOM 175 O ASN A 12 -11.355 -1.892 1.517 1.00 0.00 O ATOM 176 CB ASN A 12 -12.855 -4.357 2.238 1.00 0.00 C ATOM 177 CG ASN A 12 -13.733 -5.314 3.044 1.00 0.00 C ATOM 178 OD1 ASN A 12 -13.532 -5.517 4.237 1.00 0.00 O ATOM 179 ND2 ASN A 12 -14.739 -5.902 2.404 1.00 0.00 N ATOM 0 H ASN A 12 -13.351 -2.230 3.635 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.281 -4.341 3.659 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.490 -3.645 1.710 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.310 -4.921 1.481 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -15.361 -6.536 2.905 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -14.888 -5.719 1.412 1.00 0.00 H new ATOM 186 N VAL A 13 -9.598 -2.930 2.466 1.00 0.00 N ATOM 187 CA VAL A 13 -8.585 -2.114 1.822 1.00 0.00 C ATOM 188 C VAL A 13 -8.231 -2.695 0.455 1.00 0.00 C ATOM 189 O VAL A 13 -7.713 -3.810 0.350 1.00 0.00 O ATOM 190 CB VAL A 13 -7.364 -1.916 2.736 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.634 -3.205 3.131 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.355 -0.981 2.064 1.00 0.00 C ATOM 0 H VAL A 13 -9.217 -3.661 3.066 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.987 -1.116 1.647 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.768 -1.491 3.655 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.789 -2.962 3.775 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.320 -3.862 3.665 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.273 -3.708 2.234 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.493 -0.846 2.717 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.029 -1.416 1.119 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.823 -0.015 1.876 1.00 0.00 H new ATOM 202 N THR A 14 -8.486 -1.913 -0.596 1.00 0.00 N ATOM 203 CA THR A 14 -8.053 -2.167 -1.958 1.00 0.00 C ATOM 204 C THR A 14 -6.526 -2.062 -2.050 1.00 0.00 C ATOM 205 O THR A 14 -5.978 -1.088 -2.561 1.00 0.00 O ATOM 206 CB THR A 14 -8.775 -1.174 -2.884 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.109 -1.012 -2.441 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.776 -1.647 -4.340 1.00 0.00 C ATOM 0 H THR A 14 -9.023 -1.050 -0.510 1.00 0.00 H new ATOM 0 HA THR A 14 -8.312 -3.178 -2.272 1.00 0.00 H new ATOM 0 HB THR A 14 -8.240 -0.225 -2.844 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.574 -0.378 -3.027 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.296 -0.916 -4.960 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.749 -1.753 -4.689 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.284 -2.609 -4.410 1.00 0.00 H new ATOM 216 N PHE A 15 -5.836 -3.079 -1.533 1.00 0.00 N ATOM 217 CA PHE A 15 -4.435 -3.332 -1.832 1.00 0.00 C ATOM 218 C PHE A 15 -4.335 -3.558 -3.339 1.00 0.00 C ATOM 219 O PHE A 15 -4.922 -4.509 -3.857 1.00 0.00 O ATOM 220 CB PHE A 15 -3.994 -4.563 -1.031 1.00 0.00 C ATOM 221 CG PHE A 15 -2.541 -5.016 -1.099 1.00 0.00 C ATOM 222 CD1 PHE A 15 -1.962 -5.401 -2.329 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.912 -5.410 0.099 1.00 0.00 C ATOM 224 CE1 PHE A 15 -0.816 -6.214 -2.357 1.00 0.00 C ATOM 225 CE2 PHE A 15 -0.815 -6.286 0.070 1.00 0.00 C ATOM 226 CZ PHE A 15 -0.293 -6.720 -1.159 1.00 0.00 C ATOM 0 H PHE A 15 -6.243 -3.756 -0.888 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.784 -2.503 -1.556 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.229 -4.374 0.016 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.614 -5.401 -1.351 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.404 -5.067 -3.256 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.276 -5.036 1.045 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.340 -6.448 -3.298 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.372 -6.626 0.994 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.510 -7.442 -1.181 1.00 0.00 H new ATOM 236 N ASP A 16 -3.573 -2.711 -4.027 1.00 0.00 N ATOM 237 CA ASP A 16 -3.335 -2.792 -5.455 1.00 0.00 C ATOM 238 C ASP A 16 -1.983 -3.454 -5.623 1.00 0.00 C ATOM 239 O ASP A 16 -1.136 -3.358 -4.734 1.00 0.00 O ATOM 240 CB ASP A 16 -3.218 -1.370 -6.001 1.00 0.00 C ATOM 241 CG ASP A 16 -4.369 -0.864 -6.847 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.426 -1.526 -6.893 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.116 0.198 -7.460 1.00 0.00 O ATOM 0 H ASP A 16 -3.092 -1.927 -3.587 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.130 -3.335 -5.965 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.093 -0.692 -5.157 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.307 -1.309 -6.596 1.00 0.00 H new ATOM 248 N HIS A 17 -1.763 -4.077 -6.778 1.00 0.00 N ATOM 249 CA HIS A 17 -0.478 -4.647 -7.096 1.00 0.00 C ATOM 250 C HIS A 17 -0.041 -4.194 -8.482 1.00 0.00 C ATOM 251 O HIS A 17 0.930 -3.450 -8.607 1.00 0.00 O ATOM 252 CB HIS A 17 -0.583 -6.167 -6.904 1.00 0.00 C ATOM 253 CG HIS A 17 0.709 -6.848 -6.542 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.116 -8.091 -6.964 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.692 -6.342 -5.736 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.342 -8.305 -6.455 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.752 -7.252 -5.722 1.00 0.00 N ATOM 0 H HIS A 17 -2.468 -4.195 -7.505 1.00 0.00 H new ATOM 0 HA HIS A 17 0.313 -4.298 -6.432 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.316 -6.371 -6.123 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.966 -6.610 -7.824 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.586 -8.732 -7.554 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.655 -5.403 -5.204 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.921 -9.203 -6.613 1.00 0.00 H new ATOM 265 N LYS A 18 -0.782 -4.574 -9.521 1.00 0.00 N ATOM 266 CA LYS A 18 -0.433 -4.199 -10.888 1.00 0.00 C ATOM 267 C LYS A 18 -0.811 -2.740 -11.124 1.00 0.00 C ATOM 268 O LYS A 18 -0.010 -1.962 -11.640 1.00 0.00 O ATOM 269 CB LYS A 18 -1.088 -5.148 -11.899 1.00 0.00 C ATOM 270 CG LYS A 18 -0.677 -4.898 -13.359 1.00 0.00 C ATOM 271 CD LYS A 18 -1.594 -3.894 -14.074 1.00 0.00 C ATOM 272 CE LYS A 18 -1.132 -3.673 -15.519 1.00 0.00 C ATOM 273 NZ LYS A 18 -1.943 -2.637 -16.188 1.00 0.00 N ATOM 0 H LYS A 18 -1.627 -5.140 -9.442 1.00 0.00 H new ATOM 0 HA LYS A 18 0.643 -4.294 -11.032 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.835 -6.174 -11.633 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.171 -5.056 -11.818 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.348 -4.528 -13.384 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.689 -5.843 -13.902 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.620 -4.262 -14.067 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.592 -2.945 -13.537 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.083 -3.378 -15.527 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.204 -4.609 -16.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.410 -2.243 -16.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.828 -3.059 -16.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.163 -1.878 -15.512 1.00 0.00 H new ATOM 287 N ALA A 19 -2.038 -2.379 -10.743 1.00 0.00 N ATOM 288 CA ALA A 19 -2.558 -1.028 -10.908 1.00 0.00 C ATOM 289 C ALA A 19 -1.703 -0.005 -10.152 1.00 0.00 C ATOM 290 O ALA A 19 -1.561 1.129 -10.605 1.00 0.00 O ATOM 291 CB ALA A 19 -4.026 -0.992 -10.482 1.00 0.00 C ATOM 0 H ALA A 19 -2.700 -3.023 -10.309 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.504 -0.747 -11.960 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.416 0.018 -10.605 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.601 -1.681 -11.101 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.109 -1.288 -9.436 1.00 0.00 H new ATOM 297 N HIS A 20 -1.072 -0.403 -9.040 1.00 0.00 N ATOM 298 CA HIS A 20 -0.016 0.416 -8.460 1.00 0.00 C ATOM 299 C HIS A 20 1.258 0.300 -9.300 1.00 0.00 C ATOM 300 O HIS A 20 1.821 1.320 -9.694 1.00 0.00 O ATOM 301 CB HIS A 20 0.212 0.068 -6.983 1.00 0.00 C ATOM 302 CG HIS A 20 -0.630 0.904 -6.054 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.946 1.227 -6.268 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.219 1.575 -4.926 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.331 2.012 -5.260 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.315 2.283 -4.414 1.00 0.00 N ATOM 0 H HIS A 20 -1.272 -1.268 -8.538 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.326 1.461 -8.479 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.014 -0.986 -6.823 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.265 0.209 -6.739 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.523 0.923 -7.052 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.776 1.559 -4.507 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.336 2.386 -5.136 1.00 0.00 H new ATOM 314 N ALA A 21 1.737 -0.919 -9.568 1.00 0.00 N ATOM 315 CA ALA A 21 2.985 -1.143 -10.292 1.00 0.00 C ATOM 316 C ALA A 21 3.143 -0.277 -11.541 1.00 0.00 C ATOM 317 O ALA A 21 4.230 0.244 -11.764 1.00 0.00 O ATOM 318 CB ALA A 21 3.141 -2.607 -10.682 1.00 0.00 C ATOM 0 H ALA A 21 1.266 -1.779 -9.286 1.00 0.00 H new ATOM 0 HA ALA A 21 3.770 -0.852 -9.594 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.080 -2.742 -11.220 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.145 -3.224 -9.784 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.310 -2.903 -11.322 1.00 0.00 H new ATOM 324 N GLU A 22 2.100 -0.128 -12.358 1.00 0.00 N ATOM 325 CA GLU A 22 2.200 0.692 -13.562 1.00 0.00 C ATOM 326 C GLU A 22 2.634 2.137 -13.269 1.00 0.00 C ATOM 327 O GLU A 22 3.291 2.759 -14.101 1.00 0.00 O ATOM 328 CB GLU A 22 0.913 0.609 -14.387 1.00 0.00 C ATOM 329 CG GLU A 22 -0.371 0.953 -13.629 1.00 0.00 C ATOM 330 CD GLU A 22 -1.574 0.760 -14.535 1.00 0.00 C ATOM 331 OE1 GLU A 22 -1.912 -0.422 -14.775 1.00 0.00 O ATOM 332 OE2 GLU A 22 -2.100 1.779 -15.027 1.00 0.00 O ATOM 0 H GLU A 22 1.188 -0.559 -12.210 1.00 0.00 H new ATOM 0 HA GLU A 22 3.002 0.277 -14.172 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.003 1.281 -15.240 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.821 -0.401 -14.786 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.464 0.319 -12.747 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.331 1.984 -13.278 1.00 0.00 H new ATOM 339 N LYS A 23 2.292 2.661 -12.089 1.00 0.00 N ATOM 340 CA LYS A 23 2.847 3.906 -11.572 1.00 0.00 C ATOM 341 C LYS A 23 4.193 3.637 -10.887 1.00 0.00 C ATOM 342 O LYS A 23 5.219 4.184 -11.284 1.00 0.00 O ATOM 343 CB LYS A 23 1.841 4.560 -10.606 1.00 0.00 C ATOM 344 CG LYS A 23 0.698 5.256 -11.356 1.00 0.00 C ATOM 345 CD LYS A 23 1.108 6.687 -11.738 1.00 0.00 C ATOM 346 CE LYS A 23 0.192 7.295 -12.807 1.00 0.00 C ATOM 347 NZ LYS A 23 -1.223 7.304 -12.389 1.00 0.00 N ATOM 0 H LYS A 23 1.615 2.225 -11.463 1.00 0.00 H new ATOM 0 HA LYS A 23 3.026 4.598 -12.395 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.430 3.800 -9.941 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.359 5.286 -9.979 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.445 4.691 -12.253 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.195 5.280 -10.731 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.090 7.316 -10.848 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.135 6.682 -12.104 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.513 8.315 -13.020 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.292 6.729 -13.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.788 7.828 -13.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.572 6.327 -12.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.308 7.763 -11.460 1.00 0.00 H new ATOM 361 N LEU A 24 4.178 2.837 -9.820 1.00 0.00 N ATOM 362 CA LEU A 24 5.284 2.656 -8.901 1.00 0.00 C ATOM 363 C LEU A 24 6.535 2.023 -9.510 1.00 0.00 C ATOM 364 O LEU A 24 7.640 2.504 -9.273 1.00 0.00 O ATOM 365 CB LEU A 24 4.789 1.777 -7.756 1.00 0.00 C ATOM 366 CG LEU A 24 4.019 2.590 -6.712 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.618 3.026 -7.132 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.836 1.716 -5.480 1.00 0.00 C ATOM 0 H LEU A 24 3.361 2.280 -9.570 1.00 0.00 H new ATOM 0 HA LEU A 24 5.593 3.650 -8.577 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.146 0.991 -8.152 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.638 1.285 -7.281 1.00 0.00 H new ATOM 0 HG LEU A 24 4.608 3.492 -6.550 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.157 3.595 -6.325 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.683 3.649 -8.024 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.012 2.146 -7.348 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.289 2.271 -4.718 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.275 0.821 -5.749 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.812 1.429 -5.089 1.00 0.00 H new ATOM 380 N GLY A 25 6.376 0.899 -10.211 1.00 0.00 N ATOM 381 CA GLY A 25 7.479 0.193 -10.843 1.00 0.00 C ATOM 382 C GLY A 25 8.146 -0.857 -9.950 1.00 0.00 C ATOM 383 O GLY A 25 9.365 -0.986 -9.983 1.00 0.00 O ATOM 0 H GLY A 25 5.469 0.454 -10.354 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.113 -0.294 -11.747 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.230 0.919 -11.154 1.00 0.00 H new ATOM 387 N CYS A 26 7.350 -1.614 -9.183 1.00 0.00 N ATOM 388 CA CYS A 26 7.762 -2.714 -8.298 1.00 0.00 C ATOM 389 C CYS A 26 8.679 -2.237 -7.163 1.00 0.00 C ATOM 390 O CYS A 26 8.266 -2.192 -5.998 1.00 0.00 O ATOM 391 CB CYS A 26 8.365 -3.911 -9.015 1.00 0.00 C ATOM 392 SG CYS A 26 7.563 -4.470 -10.551 1.00 0.00 S ATOM 0 H CYS A 26 6.341 -1.467 -9.162 1.00 0.00 H new ATOM 0 HA CYS A 26 6.828 -3.069 -7.861 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.404 -3.675 -9.246 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.376 -4.749 -8.318 1.00 0.00 H new ATOM 397 N ASP A 27 9.909 -1.842 -7.498 1.00 0.00 N ATOM 398 CA ASP A 27 10.997 -1.520 -6.581 1.00 0.00 C ATOM 399 C ASP A 27 10.785 -0.198 -5.822 1.00 0.00 C ATOM 400 O ASP A 27 11.724 0.359 -5.257 1.00 0.00 O ATOM 401 CB ASP A 27 12.325 -1.517 -7.355 1.00 0.00 C ATOM 402 CG ASP A 27 12.659 -2.884 -7.933 1.00 0.00 C ATOM 403 OD1 ASP A 27 12.159 -3.171 -9.039 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.403 -3.628 -7.256 1.00 0.00 O ATOM 0 H ASP A 27 10.185 -1.733 -8.474 1.00 0.00 H new ATOM 0 HA ASP A 27 11.021 -2.291 -5.811 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.271 -0.787 -8.163 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.129 -1.199 -6.691 1.00 0.00 H new ATOM 409 N ALA A 28 9.552 0.315 -5.799 1.00 0.00 N ATOM 410 CA ALA A 28 9.121 1.373 -4.901 1.00 0.00 C ATOM 411 C ALA A 28 8.567 0.761 -3.613 1.00 0.00 C ATOM 412 O ALA A 28 8.667 1.370 -2.551 1.00 0.00 O ATOM 413 CB ALA A 28 8.048 2.211 -5.592 1.00 0.00 C ATOM 0 H ALA A 28 8.812 -0.007 -6.423 1.00 0.00 H new ATOM 0 HA ALA A 28 9.968 2.011 -4.649 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.721 3.007 -4.923 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.458 2.648 -6.502 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.198 1.577 -5.845 1.00 0.00 H new ATOM 419 N CYS A 29 7.949 -0.424 -3.715 1.00 0.00 N ATOM 420 CA CYS A 29 7.459 -1.183 -2.572 1.00 0.00 C ATOM 421 C CYS A 29 8.496 -2.247 -2.221 1.00 0.00 C ATOM 422 O CYS A 29 8.870 -2.408 -1.062 1.00 0.00 O ATOM 423 CB CYS A 29 6.138 -1.839 -2.887 1.00 0.00 C ATOM 424 SG CYS A 29 4.810 -0.627 -3.123 1.00 0.00 S ATOM 0 H CYS A 29 7.776 -0.883 -4.610 1.00 0.00 H new ATOM 0 HA CYS A 29 7.305 -0.509 -1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.240 -2.443 -3.788 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.869 -2.517 -2.077 1.00 0.00 H new ATOM 429 N HIS A 30 8.936 -2.993 -3.238 1.00 0.00 N ATOM 430 CA HIS A 30 9.977 -3.995 -3.122 1.00 0.00 C ATOM 431 C HIS A 30 11.347 -3.340 -3.318 1.00 0.00 C ATOM 432 O HIS A 30 11.436 -2.119 -3.418 1.00 0.00 O ATOM 433 CB HIS A 30 9.689 -5.059 -4.183 1.00 0.00 C ATOM 434 CG HIS A 30 8.383 -5.773 -3.944 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.171 -6.767 -3.018 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.242 -5.642 -4.688 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.929 -7.239 -3.218 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.320 -6.585 -4.222 1.00 0.00 N ATOM 0 H HIS A 30 8.564 -2.908 -4.184 1.00 0.00 H new ATOM 0 HA HIS A 30 9.990 -4.459 -2.136 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.669 -4.590 -5.167 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.501 -5.786 -4.193 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.833 -7.087 -2.311 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.082 -4.937 -5.491 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.479 -8.038 -2.647 1.00 0.00 H new ATOM 446 N GLU A 31 12.403 -4.155 -3.403 1.00 0.00 N ATOM 447 CA GLU A 31 13.729 -3.730 -3.825 1.00 0.00 C ATOM 448 C GLU A 31 14.500 -4.977 -4.263 1.00 0.00 C ATOM 449 O GLU A 31 14.757 -5.849 -3.437 1.00 0.00 O ATOM 450 CB GLU A 31 14.452 -3.010 -2.673 1.00 0.00 C ATOM 451 CG GLU A 31 15.774 -2.375 -3.138 1.00 0.00 C ATOM 452 CD GLU A 31 16.568 -1.756 -1.993 1.00 0.00 C ATOM 453 OE1 GLU A 31 15.999 -1.635 -0.887 1.00 0.00 O ATOM 454 OE2 GLU A 31 17.746 -1.421 -2.247 1.00 0.00 O ATOM 0 H GLU A 31 12.352 -5.148 -3.174 1.00 0.00 H new ATOM 0 HA GLU A 31 13.660 -3.026 -4.654 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.802 -2.237 -2.262 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.652 -3.719 -1.869 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.384 -3.134 -3.628 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.561 -1.608 -3.883 1.00 0.00 H new ATOM 461 N GLY A 32 14.854 -5.077 -5.546 1.00 0.00 N ATOM 462 CA GLY A 32 15.792 -6.067 -6.051 1.00 0.00 C ATOM 463 C GLY A 32 15.258 -7.492 -5.923 1.00 0.00 C ATOM 464 O GLY A 32 15.703 -8.243 -5.061 1.00 0.00 O ATOM 0 H GLY A 32 14.488 -4.460 -6.271 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.010 -5.856 -7.098 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.732 -5.984 -5.506 1.00 0.00 H new ATOM 468 N THR A 33 14.334 -7.861 -6.817 1.00 0.00 N ATOM 469 CA THR A 33 13.737 -9.189 -6.928 1.00 0.00 C ATOM 470 C THR A 33 12.718 -9.416 -5.798 1.00 0.00 C ATOM 471 O THR A 33 13.098 -9.746 -4.678 1.00 0.00 O ATOM 472 CB THR A 33 14.815 -10.283 -6.999 1.00 0.00 C ATOM 473 OG1 THR A 33 15.779 -9.943 -7.979 1.00 0.00 O ATOM 474 CG2 THR A 33 14.215 -11.645 -7.366 1.00 0.00 C ATOM 0 H THR A 33 13.968 -7.210 -7.512 1.00 0.00 H new ATOM 0 HA THR A 33 13.187 -9.251 -7.867 1.00 0.00 H new ATOM 0 HB THR A 33 15.274 -10.353 -6.013 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.465 -10.642 -8.020 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.007 -12.393 -7.407 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.481 -11.934 -6.613 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.729 -11.578 -8.339 1.00 0.00 H new ATOM 482 N PRO A 34 11.413 -9.231 -6.062 1.00 0.00 N ATOM 483 CA PRO A 34 10.391 -9.269 -5.029 1.00 0.00 C ATOM 484 C PRO A 34 10.146 -10.699 -4.538 1.00 0.00 C ATOM 485 O PRO A 34 10.326 -11.655 -5.291 1.00 0.00 O ATOM 486 CB PRO A 34 9.148 -8.675 -5.690 1.00 0.00 C ATOM 487 CG PRO A 34 9.314 -9.051 -7.159 1.00 0.00 C ATOM 488 CD PRO A 34 10.823 -8.950 -7.363 1.00 0.00 C ATOM 0 HA PRO A 34 10.683 -8.709 -4.141 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.232 -9.091 -5.270 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.099 -7.595 -5.555 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.944 -10.056 -7.364 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.770 -8.371 -7.815 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.166 -9.664 -8.112 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.105 -7.958 -7.716 1.00 0.00 H new ATOM 496 N ALA A 35 9.719 -10.834 -3.276 1.00 0.00 N ATOM 497 CA ALA A 35 9.496 -12.121 -2.618 1.00 0.00 C ATOM 498 C ALA A 35 8.163 -12.142 -1.873 1.00 0.00 C ATOM 499 O ALA A 35 7.338 -13.017 -2.109 1.00 0.00 O ATOM 500 CB ALA A 35 10.672 -12.431 -1.688 1.00 0.00 C ATOM 0 H ALA A 35 9.516 -10.035 -2.675 1.00 0.00 H new ATOM 0 HA ALA A 35 9.440 -12.901 -3.377 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.505 -13.390 -1.198 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.593 -12.476 -2.269 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.756 -11.648 -0.934 1.00 0.00 H new ATOM 506 N LYS A 36 7.989 -11.169 -0.978 1.00 0.00 N ATOM 507 CA LYS A 36 6.827 -10.748 -0.207 1.00 0.00 C ATOM 508 C LYS A 36 7.218 -9.479 0.562 1.00 0.00 C ATOM 509 O LYS A 36 8.351 -9.022 0.420 1.00 0.00 O ATOM 510 CB LYS A 36 6.292 -11.882 0.670 1.00 0.00 C ATOM 511 CG LYS A 36 7.195 -12.309 1.828 1.00 0.00 C ATOM 512 CD LYS A 36 6.810 -11.745 3.208 1.00 0.00 C ATOM 513 CE LYS A 36 5.523 -12.316 3.843 1.00 0.00 C ATOM 514 NZ LYS A 36 4.288 -11.576 3.496 1.00 0.00 N ATOM 0 H LYS A 36 8.783 -10.572 -0.747 1.00 0.00 H new ATOM 0 HA LYS A 36 5.987 -10.505 -0.858 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.329 -11.577 1.079 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.109 -12.750 0.037 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.193 -13.397 1.886 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.217 -12.004 1.602 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.638 -11.922 3.894 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.697 -10.665 3.117 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.409 -13.354 3.532 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.638 -12.319 4.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.588 -11.693 4.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.509 -10.566 3.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.898 -11.949 2.607 1.00 0.00 H new ATOM 528 N ILE A 37 6.302 -8.916 1.359 1.00 0.00 N ATOM 529 CA ILE A 37 6.521 -7.777 2.253 1.00 0.00 C ATOM 530 C ILE A 37 5.733 -8.079 3.537 1.00 0.00 C ATOM 531 O ILE A 37 4.832 -8.920 3.508 1.00 0.00 O ATOM 532 CB ILE A 37 6.072 -6.454 1.583 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.764 -6.263 0.219 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.330 -5.236 2.489 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.489 -4.910 -0.447 1.00 0.00 C ATOM 0 H ILE A 37 5.343 -9.260 1.399 1.00 0.00 H new ATOM 0 HA ILE A 37 7.578 -7.643 2.483 1.00 0.00 H new ATOM 0 HB ILE A 37 4.996 -6.527 1.422 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.840 -6.377 0.352 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.440 -7.058 -0.453 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.001 -4.329 1.982 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.776 -5.352 3.421 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.396 -5.164 2.707 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.014 -4.861 -1.401 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.418 -4.799 -0.616 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.839 -4.107 0.202 1.00 0.00 H new ATOM 547 N ALA A 38 6.090 -7.456 4.665 1.00 0.00 N ATOM 548 CA ALA A 38 5.437 -7.659 5.956 1.00 0.00 C ATOM 549 C ALA A 38 4.308 -6.640 6.163 1.00 0.00 C ATOM 550 O ALA A 38 4.458 -5.686 6.930 1.00 0.00 O ATOM 551 CB ALA A 38 6.488 -7.573 7.067 1.00 0.00 C ATOM 0 H ALA A 38 6.856 -6.784 4.703 1.00 0.00 H new ATOM 0 HA ALA A 38 4.979 -8.648 5.983 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.008 -7.724 8.034 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.244 -8.343 6.913 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.961 -6.591 7.045 1.00 0.00 H new ATOM 557 N ILE A 39 3.180 -6.835 5.477 1.00 0.00 N ATOM 558 CA ILE A 39 1.959 -6.077 5.725 1.00 0.00 C ATOM 559 C ILE A 39 1.180 -6.763 6.849 1.00 0.00 C ATOM 560 O ILE A 39 0.994 -7.974 6.808 1.00 0.00 O ATOM 561 CB ILE A 39 1.124 -5.976 4.436 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.835 -5.168 3.337 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.276 -5.401 4.694 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.081 -3.685 3.630 1.00 0.00 C ATOM 0 H ILE A 39 3.091 -7.526 4.732 1.00 0.00 H new ATOM 0 HA ILE A 39 2.201 -5.060 6.033 1.00 0.00 H new ATOM 0 HB ILE A 39 1.010 -7.000 4.079 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.797 -5.640 3.135 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.245 -5.242 2.423 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.827 -5.349 3.755 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.810 -6.044 5.393 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.186 -4.401 5.117 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.588 -3.226 2.781 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.127 -3.184 3.798 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.703 -3.588 4.520 1.00 0.00 H new ATOM 576 N ASP A 40 0.734 -5.966 7.826 1.00 0.00 N ATOM 577 CA ASP A 40 -0.104 -6.362 8.952 1.00 0.00 C ATOM 578 C ASP A 40 -0.699 -5.065 9.505 1.00 0.00 C ATOM 579 O ASP A 40 -1.753 -4.598 9.087 1.00 0.00 O ATOM 580 CB ASP A 40 0.733 -7.069 10.043 1.00 0.00 C ATOM 581 CG ASP A 40 0.895 -8.566 9.827 1.00 0.00 C ATOM 582 OD1 ASP A 40 -0.143 -9.257 9.896 1.00 0.00 O ATOM 583 OD2 ASP A 40 2.064 -8.988 9.686 1.00 0.00 O ATOM 0 H ASP A 40 0.964 -4.972 7.849 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.876 -7.065 8.639 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.721 -6.609 10.083 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.263 -6.901 11.012 1.00 0.00 H new ATOM 588 N LYS A 41 0.049 -4.441 10.415 1.00 0.00 N ATOM 589 CA LYS A 41 -0.241 -3.156 11.031 1.00 0.00 C ATOM 590 C LYS A 41 1.098 -2.466 11.349 1.00 0.00 C ATOM 591 O LYS A 41 1.174 -1.616 12.233 1.00 0.00 O ATOM 592 CB LYS A 41 -1.145 -3.431 12.251 1.00 0.00 C ATOM 593 CG LYS A 41 -1.515 -2.214 13.117 1.00 0.00 C ATOM 594 CD LYS A 41 -0.803 -2.316 14.479 1.00 0.00 C ATOM 595 CE LYS A 41 -0.817 -1.004 15.272 1.00 0.00 C ATOM 596 NZ LYS A 41 -2.184 -0.568 15.622 1.00 0.00 N ATOM 0 H LYS A 41 0.921 -4.845 10.758 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.785 -2.466 10.386 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -2.067 -3.891 11.896 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.648 -4.164 12.886 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.225 -1.293 12.611 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.595 -2.172 13.261 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.280 -3.096 15.073 1.00 0.00 H new ATOM 0 HD3 LYS A 41 0.230 -2.624 14.319 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.234 -1.129 16.185 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.329 -0.224 14.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.138 0.323 16.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.735 -0.422 14.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.643 -1.298 16.204 1.00 0.00 H new ATOM 610 N LYS A 42 2.162 -2.837 10.622 1.00 0.00 N ATOM 611 CA LYS A 42 3.522 -2.377 10.863 1.00 0.00 C ATOM 612 C LYS A 42 4.041 -1.661 9.613 1.00 0.00 C ATOM 613 O LYS A 42 3.903 -0.444 9.521 1.00 0.00 O ATOM 614 CB LYS A 42 4.386 -3.561 11.338 1.00 0.00 C ATOM 615 CG LYS A 42 5.677 -3.097 12.026 1.00 0.00 C ATOM 616 CD LYS A 42 6.490 -4.321 12.480 1.00 0.00 C ATOM 617 CE LYS A 42 7.556 -3.983 13.536 1.00 0.00 C ATOM 618 NZ LYS A 42 8.563 -3.016 13.053 1.00 0.00 N ATOM 0 H LYS A 42 2.091 -3.480 9.834 1.00 0.00 H new ATOM 0 HA LYS A 42 3.563 -1.641 11.666 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.809 -4.176 12.029 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.637 -4.191 10.485 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.268 -2.490 11.340 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.438 -2.468 12.884 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.810 -5.070 12.886 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.976 -4.768 11.613 1.00 0.00 H new ATOM 0 HE2 LYS A 42 7.066 -3.577 14.421 1.00 0.00 H new ATOM 0 HE3 LYS A 42 8.059 -4.900 13.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 9.254 -2.828 13.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 9.054 -3.410 12.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 8.092 -2.128 12.786 1.00 0.00 H new ATOM 632 N SER A 43 4.608 -2.390 8.640 1.00 0.00 N ATOM 633 CA SER A 43 5.221 -1.784 7.458 1.00 0.00 C ATOM 634 C SER A 43 4.231 -0.832 6.788 1.00 0.00 C ATOM 635 O SER A 43 4.513 0.362 6.645 1.00 0.00 O ATOM 636 CB SER A 43 5.711 -2.871 6.490 1.00 0.00 C ATOM 637 OG SER A 43 6.472 -2.297 5.447 1.00 0.00 O ATOM 0 H SER A 43 4.652 -3.409 8.654 1.00 0.00 H new ATOM 0 HA SER A 43 6.092 -1.203 7.762 1.00 0.00 H new ATOM 0 HB2 SER A 43 6.314 -3.601 7.029 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.858 -3.407 6.074 1.00 0.00 H new ATOM 0 HG SER A 43 6.779 -3.002 4.839 1.00 0.00 H new ATOM 643 N ALA A 44 3.042 -1.368 6.462 1.00 0.00 N ATOM 644 CA ALA A 44 1.868 -0.670 5.924 1.00 0.00 C ATOM 645 C ALA A 44 1.685 0.719 6.528 1.00 0.00 C ATOM 646 O ALA A 44 1.239 1.673 5.895 1.00 0.00 O ATOM 647 CB ALA A 44 0.622 -1.497 6.258 1.00 0.00 C ATOM 0 H ALA A 44 2.867 -2.366 6.576 1.00 0.00 H new ATOM 0 HA ALA A 44 2.014 -0.555 4.850 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.263 -0.996 5.867 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.709 -2.485 5.806 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.533 -1.600 7.339 1.00 0.00 H new ATOM 653 N HIS A 45 1.969 0.791 7.818 1.00 0.00 N ATOM 654 CA HIS A 45 1.521 1.857 8.676 1.00 0.00 C ATOM 655 C HIS A 45 2.649 2.811 9.062 1.00 0.00 C ATOM 656 O HIS A 45 2.412 3.788 9.788 1.00 0.00 O ATOM 657 CB HIS A 45 0.816 1.230 9.874 1.00 0.00 C ATOM 658 CG HIS A 45 -0.673 1.432 9.794 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.387 2.158 10.709 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.512 1.124 8.746 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.632 2.270 10.237 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.771 1.664 9.042 1.00 0.00 N ATOM 0 H HIS A 45 2.531 0.090 8.301 1.00 0.00 H new ATOM 0 HA HIS A 45 0.813 2.492 8.143 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.040 0.164 9.914 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.197 1.671 10.795 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.035 2.541 11.586 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.248 0.568 7.859 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.430 2.784 10.751 1.00 0.00 H new ATOM 670 N LYS A 46 3.848 2.543 8.543 1.00 0.00 N ATOM 671 CA LYS A 46 5.034 3.337 8.786 1.00 0.00 C ATOM 672 C LYS A 46 5.653 3.677 7.438 1.00 0.00 C ATOM 673 O LYS A 46 5.418 4.763 6.919 1.00 0.00 O ATOM 674 CB LYS A 46 6.000 2.593 9.727 1.00 0.00 C ATOM 675 CG LYS A 46 7.248 3.450 9.996 1.00 0.00 C ATOM 676 CD LYS A 46 8.226 2.756 10.953 1.00 0.00 C ATOM 677 CE LYS A 46 9.559 3.515 11.077 1.00 0.00 C ATOM 678 NZ LYS A 46 10.349 3.486 9.827 1.00 0.00 N ATOM 0 H LYS A 46 4.016 1.747 7.928 1.00 0.00 H new ATOM 0 HA LYS A 46 4.787 4.268 9.296 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.498 2.364 10.667 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.292 1.642 9.282 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.752 3.662 9.053 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.946 4.408 10.418 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.767 2.669 11.938 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.419 1.743 10.600 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.359 4.551 11.352 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.147 3.079 11.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.307 3.844 10.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.407 2.509 9.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.889 4.085 9.112 1.00 0.00 H new ATOM 692 N ASP A 47 6.461 2.767 6.898 1.00 0.00 N ATOM 693 CA ASP A 47 7.344 3.045 5.774 1.00 0.00 C ATOM 694 C ASP A 47 6.641 2.721 4.464 1.00 0.00 C ATOM 695 O ASP A 47 6.858 3.397 3.463 1.00 0.00 O ATOM 696 CB ASP A 47 8.652 2.257 5.924 1.00 0.00 C ATOM 697 CG ASP A 47 9.405 2.653 7.183 1.00 0.00 C ATOM 698 OD1 ASP A 47 9.614 3.867 7.406 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.708 1.768 8.016 1.00 0.00 O ATOM 0 H ASP A 47 6.520 1.806 7.234 1.00 0.00 H new ATOM 0 HA ASP A 47 7.594 4.106 5.764 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.433 1.190 5.952 1.00 0.00 H new ATOM 0 HB3 ASP A 47 9.283 2.430 5.053 1.00 0.00 H new ATOM 704 N ALA A 48 5.789 1.691 4.485 1.00 0.00 N ATOM 705 CA ALA A 48 4.960 1.334 3.352 1.00 0.00 C ATOM 706 C ALA A 48 3.723 2.236 3.339 1.00 0.00 C ATOM 707 O ALA A 48 3.865 3.460 3.357 1.00 0.00 O ATOM 708 CB ALA A 48 4.639 -0.162 3.414 1.00 0.00 C ATOM 0 H ALA A 48 5.662 1.085 5.296 1.00 0.00 H new ATOM 0 HA ALA A 48 5.477 1.498 2.407 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.015 -0.436 2.563 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.566 -0.735 3.383 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.107 -0.382 4.340 1.00 0.00 H new ATOM 714 N CYS A 49 2.525 1.635 3.285 1.00 0.00 N ATOM 715 CA CYS A 49 1.334 2.255 2.730 1.00 0.00 C ATOM 716 C CYS A 49 1.195 3.744 3.048 1.00 0.00 C ATOM 717 O CYS A 49 1.258 4.556 2.129 1.00 0.00 O ATOM 718 CB CYS A 49 0.049 1.495 2.995 1.00 0.00 C ATOM 719 SG CYS A 49 0.021 -0.292 2.671 1.00 0.00 S ATOM 0 H CYS A 49 2.364 0.690 3.634 1.00 0.00 H new ATOM 0 HA CYS A 49 1.501 2.190 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.217 1.647 4.041 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.738 1.954 2.396 1.00 0.00 H new ATOM 724 N LYS A 50 1.009 4.124 4.320 1.00 0.00 N ATOM 725 CA LYS A 50 0.833 5.526 4.691 1.00 0.00 C ATOM 726 C LYS A 50 1.880 6.478 4.088 1.00 0.00 C ATOM 727 O LYS A 50 1.532 7.611 3.761 1.00 0.00 O ATOM 728 CB LYS A 50 0.828 5.682 6.216 1.00 0.00 C ATOM 729 CG LYS A 50 -0.492 5.227 6.857 1.00 0.00 C ATOM 730 CD LYS A 50 -0.347 5.072 8.377 1.00 0.00 C ATOM 731 CE LYS A 50 0.070 6.315 9.176 1.00 0.00 C ATOM 732 NZ LYS A 50 0.791 5.925 10.410 1.00 0.00 N ATOM 0 H LYS A 50 0.977 3.475 5.107 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.130 5.815 4.270 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.650 5.104 6.638 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.009 6.726 6.470 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.275 5.952 6.636 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.803 4.278 6.420 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.300 4.721 8.773 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.385 4.287 8.568 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.707 6.952 8.562 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.812 6.901 9.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.225 6.767 10.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.122 5.499 11.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.533 5.235 10.175 1.00 0.00 H new ATOM 746 N THR A 51 3.162 6.108 4.017 1.00 0.00 N ATOM 747 CA THR A 51 4.189 7.094 3.687 1.00 0.00 C ATOM 748 C THR A 51 4.157 7.529 2.227 1.00 0.00 C ATOM 749 O THR A 51 4.108 8.735 1.977 1.00 0.00 O ATOM 750 CB THR A 51 5.567 6.717 4.252 1.00 0.00 C ATOM 751 OG1 THR A 51 5.575 7.126 5.610 1.00 0.00 O ATOM 752 CG2 THR A 51 6.732 7.437 3.568 1.00 0.00 C ATOM 0 H THR A 51 3.505 5.161 4.179 1.00 0.00 H new ATOM 0 HA THR A 51 3.938 8.014 4.215 1.00 0.00 H new ATOM 0 HB THR A 51 5.706 5.647 4.100 1.00 0.00 H new ATOM 0 HG1 THR A 51 5.648 6.338 6.188 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.672 7.120 4.020 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.739 7.191 2.506 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.616 8.514 3.690 1.00 0.00 H new ATOM 760 N CYS A 52 4.104 6.603 1.268 1.00 0.00 N ATOM 761 CA CYS A 52 3.910 6.963 -0.138 1.00 0.00 C ATOM 762 C CYS A 52 2.417 7.259 -0.379 1.00 0.00 C ATOM 763 O CYS A 52 1.755 6.679 -1.236 1.00 0.00 O ATOM 764 CB CYS A 52 4.437 5.862 -1.012 1.00 0.00 C ATOM 765 SG CYS A 52 4.332 6.356 -2.766 1.00 0.00 S ATOM 0 H CYS A 52 4.192 5.601 1.438 1.00 0.00 H new ATOM 0 HA CYS A 52 4.466 7.865 -0.392 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.471 5.641 -0.749 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.864 4.949 -0.847 1.00 0.00 H new ATOM 770 N HIS A 53 1.875 8.169 0.430 1.00 0.00 N ATOM 771 CA HIS A 53 0.471 8.533 0.484 1.00 0.00 C ATOM 772 C HIS A 53 0.338 9.846 1.247 1.00 0.00 C ATOM 773 O HIS A 53 -0.310 10.771 0.767 1.00 0.00 O ATOM 774 CB HIS A 53 -0.384 7.404 1.083 1.00 0.00 C ATOM 775 CG HIS A 53 -1.063 6.588 0.013 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.017 7.100 -0.831 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.701 5.350 -0.464 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.235 6.180 -1.781 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.466 5.092 -1.609 1.00 0.00 N ATOM 0 H HIS A 53 2.438 8.696 1.098 1.00 0.00 H new ATOM 0 HA HIS A 53 0.087 8.679 -0.526 1.00 0.00 H new ATOM 0 HB2 HIS A 53 0.246 6.754 1.691 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.136 7.831 1.747 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.474 8.009 -0.750 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.041 4.694 -0.033 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -2.943 6.299 -2.587 1.00 0.00 H new ATOM 787 N LYS A 54 1.031 9.992 2.381 1.00 0.00 N ATOM 788 CA LYS A 54 1.179 11.276 3.062 1.00 0.00 C ATOM 789 C LYS A 54 1.607 12.419 2.126 1.00 0.00 C ATOM 790 O LYS A 54 1.381 13.577 2.465 1.00 0.00 O ATOM 791 CB LYS A 54 2.136 11.126 4.254 1.00 0.00 C ATOM 792 CG LYS A 54 1.397 10.477 5.432 1.00 0.00 C ATOM 793 CD LYS A 54 2.227 10.370 6.722 1.00 0.00 C ATOM 794 CE LYS A 54 3.253 9.224 6.743 1.00 0.00 C ATOM 795 NZ LYS A 54 4.537 9.564 6.096 1.00 0.00 N ATOM 0 H LYS A 54 1.505 9.220 2.851 1.00 0.00 H new ATOM 0 HA LYS A 54 0.194 11.563 3.430 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.994 10.516 3.970 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.522 12.102 4.548 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.496 11.053 5.641 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.076 9.478 5.137 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.754 11.312 6.876 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.547 10.244 7.564 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.442 8.937 7.777 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.824 8.355 6.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.166 8.736 6.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.365 9.843 5.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.985 10.352 6.606 1.00 0.00 H new ATOM 809 N SER A 55 2.185 12.122 0.954 1.00 0.00 N ATOM 810 CA SER A 55 2.290 13.093 -0.129 1.00 0.00 C ATOM 811 C SER A 55 2.012 12.426 -1.485 1.00 0.00 C ATOM 812 O SER A 55 2.772 12.603 -2.432 1.00 0.00 O ATOM 813 CB SER A 55 3.660 13.789 -0.065 1.00 0.00 C ATOM 814 OG SER A 55 3.618 15.031 -0.740 1.00 0.00 O ATOM 0 H SER A 55 2.587 11.210 0.737 1.00 0.00 H new ATOM 0 HA SER A 55 1.529 13.865 -0.012 1.00 0.00 H new ATOM 0 HB2 SER A 55 3.947 13.943 0.975 1.00 0.00 H new ATOM 0 HB3 SER A 55 4.420 13.150 -0.514 1.00 0.00 H new ATOM 0 HG SER A 55 4.497 15.461 -0.688 1.00 0.00 H new ATOM 820 N ASN A 56 0.920 11.656 -1.596 1.00 0.00 N ATOM 821 CA ASN A 56 0.458 11.087 -2.859 1.00 0.00 C ATOM 822 C ASN A 56 -1.019 10.702 -2.768 1.00 0.00 C ATOM 823 O ASN A 56 -1.477 10.176 -1.755 1.00 0.00 O ATOM 824 CB ASN A 56 1.265 9.841 -3.264 1.00 0.00 C ATOM 825 CG ASN A 56 2.534 10.152 -4.052 1.00 0.00 C ATOM 826 OD1 ASN A 56 3.635 9.809 -3.634 1.00 0.00 O ATOM 827 ND2 ASN A 56 2.388 10.765 -5.224 1.00 0.00 N ATOM 0 H ASN A 56 0.331 11.411 -0.800 1.00 0.00 H new ATOM 0 HA ASN A 56 0.601 11.857 -3.617 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.535 9.287 -2.365 1.00 0.00 H new ATOM 0 HB3 ASN A 56 0.629 9.188 -3.862 1.00 0.00 H new ATOM 0 HD21 ASN A 56 3.205 10.962 -5.802 1.00 0.00 H new ATOM 0 HD22 ASN A 56 1.459 11.038 -5.544 1.00 0.00 H new ATOM 834 N ASN A 57 -1.728 10.907 -3.880 1.00 0.00 N ATOM 835 CA ASN A 57 -3.108 10.496 -4.116 1.00 0.00 C ATOM 836 C ASN A 57 -4.137 11.344 -3.354 1.00 0.00 C ATOM 837 O ASN A 57 -3.838 11.932 -2.319 1.00 0.00 O ATOM 838 CB ASN A 57 -3.293 8.998 -3.837 1.00 0.00 C ATOM 839 CG ASN A 57 -4.646 8.513 -4.333 1.00 0.00 C ATOM 840 OD1 ASN A 57 -5.173 9.025 -5.315 1.00 0.00 O ATOM 841 ND2 ASN A 57 -5.264 7.575 -3.628 1.00 0.00 N ATOM 0 H ASN A 57 -1.329 11.392 -4.684 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.303 10.675 -5.173 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -2.499 8.433 -4.325 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -3.206 8.811 -2.767 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.197 7.265 -3.899 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -4.806 7.163 -2.815 1.00 0.00 H new ATOM 848 N GLY A 58 -5.362 11.409 -3.886 1.00 0.00 N ATOM 849 CA GLY A 58 -6.468 12.177 -3.325 1.00 0.00 C ATOM 850 C GLY A 58 -6.813 11.730 -1.901 1.00 0.00 C ATOM 851 O GLY A 58 -6.639 12.501 -0.957 1.00 0.00 O ATOM 0 H GLY A 58 -5.614 10.914 -4.742 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.208 13.236 -3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.346 12.067 -3.962 1.00 0.00 H new ATOM 855 N PRO A 59 -7.317 10.499 -1.710 1.00 0.00 N ATOM 856 CA PRO A 59 -7.601 9.945 -0.392 1.00 0.00 C ATOM 857 C PRO A 59 -6.317 9.598 0.380 1.00 0.00 C ATOM 858 O PRO A 59 -6.041 8.443 0.690 1.00 0.00 O ATOM 859 CB PRO A 59 -8.512 8.741 -0.648 1.00 0.00 C ATOM 860 CG PRO A 59 -8.175 8.312 -2.072 1.00 0.00 C ATOM 861 CD PRO A 59 -7.844 9.637 -2.756 1.00 0.00 C ATOM 0 HA PRO A 59 -8.097 10.666 0.258 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.321 7.939 0.065 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.564 9.010 -0.552 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -7.332 7.622 -2.098 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.014 7.808 -2.552 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.113 9.495 -3.552 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.732 10.074 -3.213 1.00 0.00 H new ATOM 869 N THR A 60 -5.562 10.635 0.742 1.00 0.00 N ATOM 870 CA THR A 60 -4.477 10.594 1.717 1.00 0.00 C ATOM 871 C THR A 60 -5.021 10.833 3.136 1.00 0.00 C ATOM 872 O THR A 60 -4.434 10.391 4.122 1.00 0.00 O ATOM 873 CB THR A 60 -3.393 11.615 1.320 1.00 0.00 C ATOM 874 OG1 THR A 60 -2.357 11.603 2.274 1.00 0.00 O ATOM 875 CG2 THR A 60 -3.888 13.061 1.197 1.00 0.00 C ATOM 0 H THR A 60 -5.697 11.565 0.346 1.00 0.00 H new ATOM 0 HA THR A 60 -4.017 9.606 1.721 1.00 0.00 H new ATOM 0 HB THR A 60 -3.057 11.301 0.332 1.00 0.00 H new ATOM 0 HG1 THR A 60 -1.492 11.545 1.817 1.00 0.00 H new ATOM 0 HG21 THR A 60 -3.057 13.707 0.914 1.00 0.00 H new ATOM 0 HG22 THR A 60 -4.666 13.116 0.435 1.00 0.00 H new ATOM 0 HG23 THR A 60 -4.294 13.389 2.154 1.00 0.00 H new ATOM 883 N LYS A 61 -6.158 11.536 3.231 1.00 0.00 N ATOM 884 CA LYS A 61 -6.778 12.030 4.461 1.00 0.00 C ATOM 885 C LYS A 61 -7.329 10.911 5.364 1.00 0.00 C ATOM 886 O LYS A 61 -8.539 10.793 5.552 1.00 0.00 O ATOM 887 CB LYS A 61 -7.809 13.131 4.160 1.00 0.00 C ATOM 888 CG LYS A 61 -8.671 12.767 2.954 1.00 0.00 C ATOM 889 CD LYS A 61 -9.978 13.567 2.870 1.00 0.00 C ATOM 890 CE LYS A 61 -11.039 13.011 3.831 1.00 0.00 C ATOM 891 NZ LYS A 61 -12.322 13.732 3.709 1.00 0.00 N ATOM 0 H LYS A 61 -6.698 11.788 2.403 1.00 0.00 H new ATOM 0 HA LYS A 61 -5.984 12.488 5.052 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -8.445 13.285 5.032 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.294 14.073 3.971 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.095 12.931 2.043 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.907 11.704 2.994 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.782 14.613 3.108 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -10.359 13.538 1.849 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -11.196 11.952 3.625 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.676 13.086 4.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -13.012 13.327 4.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -12.177 14.738 3.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -12.681 13.639 2.738 1.00 0.00 H new ATOM 905 N CYS A 62 -6.410 10.124 5.934 1.00 0.00 N ATOM 906 CA CYS A 62 -6.569 8.969 6.812 1.00 0.00 C ATOM 907 C CYS A 62 -7.582 7.926 6.327 1.00 0.00 C ATOM 908 O CYS A 62 -7.193 6.827 5.926 1.00 0.00 O ATOM 909 CB CYS A 62 -6.786 9.359 8.259 1.00 0.00 C ATOM 910 SG CYS A 62 -7.094 7.903 9.338 1.00 0.00 S ATOM 0 H CYS A 62 -5.420 10.307 5.768 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.607 8.459 6.760 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -5.911 9.899 8.622 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.632 10.043 8.325 1.00 0.00 H new ATOM 915 N GLY A 63 -8.871 8.263 6.358 1.00 0.00 N ATOM 916 CA GLY A 63 -9.964 7.401 5.931 1.00 0.00 C ATOM 917 C GLY A 63 -10.019 7.353 4.408 1.00 0.00 C ATOM 918 O GLY A 63 -10.975 7.830 3.801 1.00 0.00 O ATOM 0 H GLY A 63 -9.189 9.173 6.692 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.825 6.397 6.331 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.909 7.773 6.327 1.00 0.00 H new ATOM 922 N GLY A 64 -8.963 6.806 3.802 1.00 0.00 N ATOM 923 CA GLY A 64 -8.784 6.714 2.364 1.00 0.00 C ATOM 924 C GLY A 64 -8.689 5.254 1.942 1.00 0.00 C ATOM 925 O GLY A 64 -9.543 4.750 1.222 1.00 0.00 O ATOM 0 H GLY A 64 -8.185 6.403 4.324 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.619 7.195 1.854 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.880 7.246 2.067 1.00 0.00 H new ATOM 929 N CYS A 65 -7.646 4.569 2.412 1.00 0.00 N ATOM 930 CA CYS A 65 -7.477 3.133 2.225 1.00 0.00 C ATOM 931 C CYS A 65 -8.650 2.409 2.885 1.00 0.00 C ATOM 932 O CYS A 65 -9.295 1.541 2.298 1.00 0.00 O ATOM 933 CB CYS A 65 -6.155 2.725 2.830 1.00 0.00 C ATOM 934 SG CYS A 65 -4.826 3.409 1.807 1.00 0.00 S ATOM 0 H CYS A 65 -6.888 5.003 2.939 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.468 2.868 1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.075 3.094 3.852 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.078 1.639 2.876 1.00 0.00 H new ATOM 939 N HIS A 66 -8.932 2.803 4.125 1.00 0.00 N ATOM 940 CA HIS A 66 -10.008 2.264 4.932 1.00 0.00 C ATOM 941 C HIS A 66 -11.333 2.906 4.541 1.00 0.00 C ATOM 942 O HIS A 66 -11.824 3.815 5.213 1.00 0.00 O ATOM 943 CB HIS A 66 -9.662 2.488 6.399 1.00 0.00 C ATOM 944 CG HIS A 66 -8.402 1.754 6.762 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.283 0.394 6.905 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.179 2.311 6.993 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.020 0.143 7.281 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.307 1.280 7.360 1.00 0.00 N ATOM 0 H HIS A 66 -8.398 3.528 4.604 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.122 1.193 4.762 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.537 3.554 6.590 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.483 2.146 7.029 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -9.018 -0.297 6.754 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -6.929 3.358 6.908 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.628 -0.841 7.492 1.00 0.00 H new ATOM 956 N ILE A 67 -11.922 2.420 3.448 1.00 0.00 N ATOM 957 CA ILE A 67 -13.279 2.783 3.074 1.00 0.00 C ATOM 958 C ILE A 67 -14.254 2.149 4.075 1.00 0.00 C ATOM 959 O ILE A 67 -14.831 1.096 3.810 1.00 0.00 O ATOM 960 CB ILE A 67 -13.562 2.404 1.605 1.00 0.00 C ATOM 961 CG1 ILE A 67 -12.548 3.038 0.631 1.00 0.00 C ATOM 962 CG2 ILE A 67 -14.991 2.799 1.195 1.00 0.00 C ATOM 963 CD1 ILE A 67 -12.546 4.572 0.624 1.00 0.00 C ATOM 0 H ILE A 67 -11.472 1.769 2.805 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.415 3.863 3.124 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.457 1.321 1.541 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -11.548 2.687 0.888 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -12.761 2.683 -0.377 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.162 2.520 0.155 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -15.708 2.282 1.832 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.117 3.876 1.307 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -11.804 4.932 -0.089 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.532 4.936 0.335 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.301 4.940 1.620 1.00 0.00 H new ATOM 975 N LYS A 68 -14.432 2.832 5.209 1.00 0.00 N ATOM 976 CA LYS A 68 -15.426 2.555 6.238 1.00 0.00 C ATOM 977 C LYS A 68 -15.024 1.337 7.082 1.00 0.00 C ATOM 978 O LYS A 68 -13.841 1.294 7.486 1.00 0.00 O ATOM 979 CB LYS A 68 -16.830 2.451 5.612 1.00 0.00 C ATOM 980 CG LYS A 68 -17.942 2.677 6.648 1.00 0.00 C ATOM 981 CD LYS A 68 -19.173 1.807 6.360 1.00 0.00 C ATOM 982 CE LYS A 68 -18.896 0.351 6.776 1.00 0.00 C ATOM 983 NZ LYS A 68 -20.060 -0.529 6.562 1.00 0.00 N ATOM 984 OXT LYS A 68 -15.908 0.490 7.346 1.00 0.00 O ATOM 0 H LYS A 68 -13.851 3.637 5.442 1.00 0.00 H new ATOM 0 HA LYS A 68 -15.467 3.389 6.938 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -16.925 3.185 4.812 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -16.952 1.468 5.158 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -17.562 2.451 7.644 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -18.231 3.728 6.648 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -20.036 2.192 6.904 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -19.419 1.850 5.299 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -18.047 -0.030 6.208 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -18.613 0.325 7.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -19.822 -1.497 6.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -20.864 -0.183 7.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -20.316 -0.528 5.554 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.548 -6.957 -4.971 1.00 0.00 FE HETATM 1000 CHA HEC A 69 4.054 -9.575 -2.769 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.018 -9.064 -7.248 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.651 -4.339 -7.187 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.383 -4.769 -2.497 1.00 0.00 C HETATM 1004 NA HEC A 69 4.989 -8.945 -4.990 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.686 -9.814 -3.987 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.143 -11.114 -4.392 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.742 -10.986 -5.624 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.605 -9.601 -6.022 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.396 -12.112 -6.390 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.873 -12.389 -3.638 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.387 -12.777 -3.668 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.839 -12.760 -5.094 1.00 0.00 C HETATM 1013 O1A HEC A 69 2.133 -11.783 -5.431 1.00 0.00 O HETATM 1014 O2A HEC A 69 3.158 -13.716 -5.832 1.00 0.00 O HETATM 1015 NB HEC A 69 5.250 -6.731 -6.866 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.818 -7.724 -7.609 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.163 -7.155 -8.893 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.768 -5.832 -8.882 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.176 -5.574 -7.588 1.00 0.00 C HETATM 1020 CMB HEC A 69 6.765 -7.905 -10.060 1.00 0.00 C HETATM 1021 CAB HEC A 69 5.866 -4.840 -10.029 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.016 -5.252 -11.231 1.00 0.00 C HETATM 1023 NC HEC A 69 4.129 -4.916 -4.851 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.229 -4.059 -5.896 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.795 -2.760 -5.437 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.554 -2.862 -4.086 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.677 -4.255 -3.746 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.596 -1.522 -6.269 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.371 -1.728 -3.096 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.050 -0.965 -3.226 1.00 0.00 C HETATM 1031 ND HEC A 69 3.808 -7.141 -3.001 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.434 -6.112 -2.205 1.00 0.00 C HETATM 1033 C2D HEC A 69 3.060 -6.646 -0.926 1.00 0.00 C HETATM 1034 C3D HEC A 69 3.227 -8.008 -0.992 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.697 -8.310 -2.325 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.558 -5.834 0.240 1.00 0.00 C HETATM 1037 CAD HEC A 69 3.226 -8.961 0.177 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.883 -9.547 0.601 1.00 0.00 C HETATM 1039 CGD HEC A 69 2.174 -10.546 1.710 1.00 0.00 C HETATM 1040 O1D HEC A 69 2.009 -10.181 2.892 1.00 0.00 O HETATM 1041 O2D HEC A 69 2.720 -11.623 1.383 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.316 -5.106 0.529 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.644 -5.313 -0.046 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 2.350 -6.495 1.081 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.537 -1.250 -6.747 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 2.843 -1.714 -7.033 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.263 -0.704 -5.630 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 7.722 -8.333 -9.763 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.090 -8.704 -10.366 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 6.917 -7.219 -10.894 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.212 -12.528 -5.799 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.660 -12.891 -6.591 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.788 -11.731 -7.333 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 1.212 -8.763 0.952 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 1.390 -10.035 -0.240 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 1.980 -0.526 -4.221 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.217 -1.651 -3.073 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 2.011 -0.174 -2.477 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.350 -6.223 -11.597 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 3.970 -5.317 -10.932 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.121 -4.510 -12.023 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 3.259 -13.771 -3.239 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.816 -12.086 -3.048 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.895 -9.788 -0.062 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.654 -8.443 1.035 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.466 -13.196 -4.068 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 5.196 -12.273 -2.603 1.00 0.00 H new HETATM 0 HHD HEC A 69 3.097 -4.077 -1.705 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.569 -3.550 -7.935 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.520 -9.721 -7.958 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.828 -10.428 -2.130 1.00 0.00 H new HETATM 0 H2D HEC A 69 2.260 -12.369 1.821 1.00 0.00 H new HETATM 0 H2A HEC A 69 2.588 -13.718 -6.630 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.404 3.596 -2.906 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.705 5.157 -4.942 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.940 1.861 -1.270 1.00 0.00 C HETATM 1077 CHC HEC A 70 0.948 1.842 -1.019 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.208 5.324 -4.435 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.459 3.591 -3.005 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.180 4.312 -3.920 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.570 3.971 -3.726 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.642 3.063 -2.695 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.290 2.799 -2.252 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.909 2.407 -2.195 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.718 4.453 -4.578 1.00 0.00 C HETATM 1086 CBA HEC A 70 -6.715 3.879 -5.999 1.00 0.00 C HETATM 1087 CGA HEC A 70 -7.167 4.946 -6.985 1.00 0.00 C HETATM 1088 O1A HEC A 70 -6.323 5.820 -7.278 1.00 0.00 O HETATM 1089 O2A HEC A 70 -8.351 4.901 -7.377 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.476 2.115 -1.414 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.618 1.561 -0.920 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.231 0.564 0.058 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.853 0.532 0.108 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.390 1.552 -0.807 1.00 0.00 C HETATM 1095 CMB HEC A 70 -3.177 -0.288 0.865 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.035 -0.465 0.859 1.00 0.00 C HETATM 1097 CBB HEC A 70 -0.238 -1.928 0.482 1.00 0.00 C HETATM 1098 NC HEC A 70 0.704 3.582 -2.749 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.419 2.775 -1.922 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.822 3.014 -2.146 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.909 4.052 -3.058 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.550 4.374 -3.463 1.00 0.00 C HETATM 1103 CMC HEC A 70 3.957 2.237 -1.494 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.166 4.740 -3.583 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.505 3.994 -3.504 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.270 5.009 -4.430 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.104 5.549 -4.894 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.452 6.387 -6.020 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.822 6.331 -6.184 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.344 5.468 -5.144 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.517 7.097 -6.938 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.617 6.932 -7.333 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.339 8.410 -7.658 1.00 0.00 C HETATM 1114 CGD HEC A 70 -1.506 8.593 -8.925 1.00 0.00 C HETATM 1115 O1D HEC A 70 -1.871 7.973 -9.946 1.00 0.00 O HETATM 1116 O2D HEC A 70 -0.509 9.341 -8.862 1.00 0.00 O HETATM 0 HMD3 HEC A 70 1.129 7.787 -6.357 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.160 6.364 -7.426 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.038 7.653 -7.694 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.895 2.343 -0.411 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 3.877 1.183 -1.761 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 4.913 2.628 -1.843 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.820 0.353 1.468 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.791 -0.887 0.192 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.606 -0.947 1.519 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.603 3.173 -1.848 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.369 1.841 -3.005 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.670 1.734 -1.372 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -3.287 8.936 -7.773 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -1.819 8.870 -6.818 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.732 3.763 -2.463 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.440 3.068 -4.075 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.295 4.620 -3.918 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -1.274 -2.176 0.711 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 -0.059 -2.069 -0.584 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.425 -2.580 1.050 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -5.715 3.531 -6.259 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.378 3.015 -6.054 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -2.421 6.343 -8.229 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -3.678 6.826 -7.107 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -7.656 4.188 -4.091 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -6.684 5.541 -4.635 1.00 0.00 H new HETATM 0 HHD HEC A 70 2.009 5.927 -4.863 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.683 1.294 -0.430 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.742 1.336 -0.750 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.436 5.599 -5.620 1.00 0.00 H new HETATM 0 H2D HEC A 70 -0.061 9.363 -9.733 1.00 0.00 H new HETATM 0 H2A HEC A 70 -8.532 5.667 -7.961 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.531 1.475 8.140 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.417 -1.894 8.986 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.109 2.255 11.077 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.428 4.809 7.231 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.381 0.660 4.890 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.106 0.386 9.763 1.00 0.00 N HETATM 1155 C1A HEC A 71 -4.919 -0.965 9.919 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.411 -1.306 11.237 1.00 0.00 C HETATM 1157 C3A HEC A 71 -5.796 -0.131 11.847 1.00 0.00 C HETATM 1158 C4A HEC A 71 -5.706 0.924 10.866 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.121 0.045 13.311 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.551 -2.700 11.813 1.00 0.00 C HETATM 1161 CBA HEC A 71 -6.886 -3.373 11.462 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.074 -2.732 12.173 1.00 0.00 C HETATM 1163 O1A HEC A 71 -9.106 -2.466 11.516 1.00 0.00 O HETATM 1164 O2A HEC A 71 -7.951 -2.498 13.395 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.184 3.217 8.986 1.00 0.00 N HETATM 1166 C1B HEC A 71 -5.841 3.298 10.176 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.194 4.686 10.382 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.655 5.407 9.335 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.030 4.457 8.444 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.075 5.190 11.497 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.587 6.908 9.109 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.298 7.526 9.659 1.00 0.00 C HETATM 1173 NC HEC A 71 -3.960 2.557 6.380 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.024 3.905 6.273 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.671 4.277 4.922 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.464 3.109 4.228 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.577 2.015 5.181 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.694 5.669 4.313 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.304 3.009 2.719 1.00 0.00 C HETATM 1180 CBC HEC A 71 -2.233 3.937 2.137 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.952 -0.299 7.132 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.540 -0.372 5.827 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.279 -1.763 5.542 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.605 -2.494 6.661 1.00 0.00 C HETATM 1185 C4D HEC A 71 -4.002 -1.552 7.689 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.741 -2.322 4.250 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.581 -4.009 6.742 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.471 -4.721 5.717 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.260 -6.222 5.790 1.00 0.00 C HETATM 1190 O1D HEC A 71 -5.044 -6.874 6.511 1.00 0.00 O HETATM 1191 O2D HEC A 71 -3.310 -6.683 5.124 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.422 -2.076 3.435 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.761 -1.890 4.046 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.650 -3.405 4.332 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -4.707 6.070 4.359 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.020 6.321 4.869 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.372 5.617 3.273 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.058 4.726 11.422 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.627 4.936 12.458 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.177 6.272 11.419 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -6.955 -0.604 13.579 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -5.250 -0.217 13.911 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -6.393 1.083 13.501 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.518 -4.484 5.907 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.240 -4.363 4.714 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -2.487 4.973 2.363 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.265 3.697 2.577 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -2.184 3.803 1.056 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.237 7.345 10.732 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.438 7.073 9.165 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.300 8.600 9.471 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.042 -3.321 10.384 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -6.836 -4.429 11.727 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.554 -4.350 6.610 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.890 -4.310 7.743 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -4.733 -3.320 11.447 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.452 -2.649 12.897 1.00 0.00 H new HETATM 0 HHD HEC A 71 -3.087 0.391 3.875 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.268 5.868 7.031 1.00 0.00 H new HETATM 0 HHB HEC A 71 -6.659 2.489 11.989 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.347 -2.939 9.289 1.00 0.00 H new HETATM 0 H2D HEC A 71 -3.653 -7.315 4.458 1.00 0.00 H new HETATM 0 H2A HEC A 71 -8.608 -3.025 13.897 1.00 0.00 H new