USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 hydrogens (7 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: B 24 DHI H2 : B 24 DHI N : B 23 GLY C :(H bumps) USER MOD NoAdj-H: B 24 DHI H : B 24 DHI N : B 23 GLY C :(H bumps) USER MOD Set 1.1: A 1 GLY N :NH3+ -167:sc= 1.02 (180deg=0) USER MOD Set 1.2: A 5 GLN : amide:sc= 0.766 K(o=1.8,f=-2.8) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00305 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.325 K(o=-0.33,f=-2.7) USER MOD Single : A 18 ASN : amide:sc= 0.634 K(o=0.63,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0393 K(o=-0.039,f=-1.1) USER MOD Single : B 1 PHE N :NH3+ -108:sc= 0.0141 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : B 4 GLN : amide:sc= 0.824 K(o=0.82,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.657 X(o=-0.66,f=-0.49) USER MOD Single : B 9 SER OG : rot -38:sc= 0.0135 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.032 -2.004 -0.931 1.00 0.00 N ATOM 2 CA GLY A 1 -1.605 -2.635 -2.200 1.00 0.00 C ATOM 3 C GLY A 1 -0.802 -1.651 -3.032 1.00 0.00 C ATOM 4 O GLY A 1 0.285 -1.258 -2.624 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.383 -2.736 -0.281 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.223 -1.515 -0.497 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.790 -1.318 -1.122 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.004 -3.520 -1.990 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.478 -2.968 -2.761 1.00 0.00 H new ATOM 10 N ILE A 2 -1.340 -1.219 -4.180 1.00 0.00 N ATOM 11 CA ILE A 2 -0.833 -0.055 -4.940 1.00 0.00 C ATOM 12 C ILE A 2 -1.369 1.262 -4.349 1.00 0.00 C ATOM 13 O ILE A 2 -0.613 2.207 -4.107 1.00 0.00 O ATOM 14 CB ILE A 2 -1.125 -0.238 -6.451 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.626 0.922 -7.336 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.613 -0.461 -6.783 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.846 1.291 -7.161 1.00 0.00 C ATOM 0 H ILE A 2 -2.146 -1.667 -4.616 1.00 0.00 H new ATOM 0 HA ILE A 2 0.251 0.006 -4.844 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.560 -1.141 -6.682 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.796 0.659 -8.380 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.232 1.804 -7.126 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.732 -0.580 -7.860 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.968 -1.359 -6.277 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.194 0.398 -6.447 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.096 2.117 -7.827 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.026 1.591 -6.129 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.468 0.429 -7.402 1.00 0.00 H new ATOM 29 N VAL A 3 -2.663 1.283 -4.014 1.00 0.00 N ATOM 30 CA VAL A 3 -3.300 2.311 -3.173 1.00 0.00 C ATOM 31 C VAL A 3 -2.745 2.243 -1.745 1.00 0.00 C ATOM 32 O VAL A 3 -2.249 1.205 -1.300 1.00 0.00 O ATOM 33 CB VAL A 3 -4.841 2.181 -3.248 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.629 2.985 -2.206 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.302 2.687 -4.618 1.00 0.00 C ATOM 0 H VAL A 3 -3.318 0.567 -4.327 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.058 3.305 -3.548 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.044 1.127 -3.061 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.697 2.820 -2.351 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.344 2.661 -1.205 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.407 4.046 -2.321 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.386 2.604 -4.691 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.009 3.730 -4.738 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.839 2.088 -5.402 1.00 0.00 H new ATOM 45 N GLU A 4 -2.793 3.381 -1.051 1.00 0.00 N ATOM 46 CA GLU A 4 -2.031 3.734 0.156 1.00 0.00 C ATOM 47 C GLU A 4 -0.529 3.851 -0.116 1.00 0.00 C ATOM 48 O GLU A 4 0.013 4.943 0.016 1.00 0.00 O ATOM 49 CB GLU A 4 -2.355 2.845 1.373 1.00 0.00 C ATOM 50 CG GLU A 4 -3.839 2.875 1.761 1.00 0.00 C ATOM 51 CD GLU A 4 -4.088 2.074 3.053 1.00 0.00 C ATOM 52 OE1 GLU A 4 -4.365 0.851 2.974 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -4.020 2.662 4.160 1.00 0.00 O ATOM 0 H GLU A 4 -3.412 4.140 -1.337 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.371 4.731 0.437 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.064 1.818 1.153 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.756 3.171 2.224 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.161 3.907 1.901 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.439 2.461 0.951 1.00 0.00 H new ATOM 60 N GLN A 5 0.139 2.789 -0.572 1.00 0.00 N ATOM 61 CA GLN A 5 1.607 2.740 -0.695 1.00 0.00 C ATOM 62 C GLN A 5 2.187 3.823 -1.626 1.00 0.00 C ATOM 63 O GLN A 5 3.194 4.443 -1.278 1.00 0.00 O ATOM 64 CB GLN A 5 2.039 1.338 -1.156 1.00 0.00 C ATOM 65 CG GLN A 5 2.197 0.319 -0.010 1.00 0.00 C ATOM 66 CD GLN A 5 0.947 0.121 0.848 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.021 -0.597 0.500 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.860 0.744 2.005 1.00 0.00 N ATOM 0 H GLN A 5 -0.323 1.930 -0.870 1.00 0.00 H new ATOM 0 HA GLN A 5 2.015 2.952 0.293 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.304 0.959 -1.866 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.986 1.419 -1.689 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.485 -0.643 -0.435 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.015 0.641 0.634 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.620 1.349 2.317 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.033 0.622 2.589 1.00 0.00 H new ATOM 77 N CYS A 6 1.538 4.104 -2.763 1.00 0.00 N ATOM 78 CA CYS A 6 1.930 5.192 -3.675 1.00 0.00 C ATOM 79 C CYS A 6 1.189 6.530 -3.447 1.00 0.00 C ATOM 80 O CYS A 6 1.546 7.526 -4.075 1.00 0.00 O ATOM 81 CB CYS A 6 1.850 4.687 -5.123 1.00 0.00 C ATOM 82 SG CYS A 6 3.310 3.723 -5.612 1.00 0.00 S ATOM 0 H CYS A 6 0.721 3.581 -3.080 1.00 0.00 H new ATOM 0 HA CYS A 6 2.963 5.454 -3.447 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.958 4.072 -5.240 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.740 5.538 -5.795 1.00 0.00 H new ATOM 87 N CYS A 7 0.208 6.575 -2.534 1.00 0.00 N ATOM 88 CA CYS A 7 -0.586 7.770 -2.200 1.00 0.00 C ATOM 89 C CYS A 7 -0.118 8.488 -0.914 1.00 0.00 C ATOM 90 O CYS A 7 -0.226 9.711 -0.807 1.00 0.00 O ATOM 91 CB CYS A 7 -2.057 7.334 -2.103 1.00 0.00 C ATOM 92 SG CYS A 7 -3.253 8.639 -1.690 1.00 0.00 S ATOM 0 H CYS A 7 -0.064 5.756 -1.990 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.451 8.512 -2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.347 6.892 -3.056 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.133 6.549 -1.351 1.00 0.00 H new ATOM 97 N THR A 8 0.419 7.747 0.063 1.00 0.00 N ATOM 98 CA THR A 8 0.829 8.254 1.390 1.00 0.00 C ATOM 99 C THR A 8 2.185 8.980 1.373 1.00 0.00 C ATOM 100 O THR A 8 2.482 9.797 2.248 1.00 0.00 O ATOM 101 CB THR A 8 0.797 7.100 2.407 1.00 0.00 C ATOM 102 OG1 THR A 8 0.832 7.591 3.729 1.00 0.00 O ATOM 103 CG2 THR A 8 1.953 6.115 2.232 1.00 0.00 C ATOM 0 H THR A 8 0.588 6.747 -0.046 1.00 0.00 H new ATOM 0 HA THR A 8 0.112 9.017 1.694 1.00 0.00 H new ATOM 0 HB THR A 8 -0.137 6.571 2.219 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.809 6.840 4.358 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.874 5.325 2.979 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.910 5.677 1.235 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.900 6.640 2.358 1.00 0.00 H new ATOM 111 N SER A 9 2.996 8.712 0.345 1.00 0.00 N ATOM 112 CA SER A 9 4.255 9.398 0.035 1.00 0.00 C ATOM 113 C SER A 9 4.459 9.474 -1.487 1.00 0.00 C ATOM 114 O SER A 9 3.666 8.914 -2.251 1.00 0.00 O ATOM 115 CB SER A 9 5.420 8.675 0.723 1.00 0.00 C ATOM 116 OG SER A 9 6.585 9.487 0.707 1.00 0.00 O ATOM 0 H SER A 9 2.782 7.975 -0.327 1.00 0.00 H new ATOM 0 HA SER A 9 4.216 10.419 0.414 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.151 8.435 1.751 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.620 7.731 0.217 1.00 0.00 H new ATOM 0 HG SER A 9 7.320 9.014 1.151 1.00 0.00 H new ATOM 122 N ILE A 10 5.518 10.146 -1.948 1.00 0.00 N ATOM 123 CA ILE A 10 5.874 10.227 -3.374 1.00 0.00 C ATOM 124 C ILE A 10 6.168 8.832 -3.945 1.00 0.00 C ATOM 125 O ILE A 10 6.843 8.015 -3.311 1.00 0.00 O ATOM 126 CB ILE A 10 7.041 11.220 -3.603 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.538 12.640 -3.265 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.583 11.155 -5.044 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.492 13.799 -3.578 1.00 0.00 C ATOM 0 H ILE A 10 6.160 10.654 -1.340 1.00 0.00 H new ATOM 0 HA ILE A 10 5.017 10.620 -3.921 1.00 0.00 H new ATOM 0 HB ILE A 10 7.873 10.949 -2.953 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.607 12.809 -3.806 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.299 12.673 -2.202 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.400 11.868 -5.158 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.948 10.149 -5.250 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.785 11.402 -5.744 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.024 14.742 -3.296 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.417 13.671 -3.016 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.714 13.809 -4.645 1.00 0.00 H new ATOM 141 N CYS A 11 5.673 8.578 -5.159 1.00 0.00 N ATOM 142 CA CYS A 11 5.875 7.337 -5.902 1.00 0.00 C ATOM 143 C CYS A 11 6.201 7.615 -7.381 1.00 0.00 C ATOM 144 O CYS A 11 5.690 8.567 -7.980 1.00 0.00 O ATOM 145 CB CYS A 11 4.654 6.442 -5.668 1.00 0.00 C ATOM 146 SG CYS A 11 4.415 5.010 -6.754 1.00 0.00 S ATOM 0 H CYS A 11 5.102 9.254 -5.666 1.00 0.00 H new ATOM 0 HA CYS A 11 6.750 6.797 -5.540 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.702 6.077 -4.642 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.764 7.068 -5.743 1.00 0.00 H new ATOM 151 N SER A 12 7.081 6.789 -7.955 1.00 0.00 N ATOM 152 CA SER A 12 7.733 7.020 -9.255 1.00 0.00 C ATOM 153 C SER A 12 7.532 5.850 -10.220 1.00 0.00 C ATOM 154 O SER A 12 7.264 4.724 -9.795 1.00 0.00 O ATOM 155 CB SER A 12 9.231 7.288 -9.048 1.00 0.00 C ATOM 156 OG SER A 12 9.426 8.391 -8.174 1.00 0.00 O ATOM 0 H SER A 12 7.370 5.914 -7.518 1.00 0.00 H new ATOM 0 HA SER A 12 7.264 7.894 -9.707 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.711 6.401 -8.635 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.706 7.490 -10.008 1.00 0.00 H new ATOM 0 HG SER A 12 10.386 8.546 -8.052 1.00 0.00 H new ATOM 162 N LEU A 13 7.706 6.079 -11.527 1.00 0.00 N ATOM 163 CA LEU A 13 7.430 5.077 -12.571 1.00 0.00 C ATOM 164 C LEU A 13 8.230 3.774 -12.385 1.00 0.00 C ATOM 165 O LEU A 13 7.718 2.686 -12.636 1.00 0.00 O ATOM 166 CB LEU A 13 7.615 5.727 -13.957 1.00 0.00 C ATOM 167 CG LEU A 13 9.070 5.938 -14.427 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.570 4.766 -15.273 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.164 7.194 -15.288 1.00 0.00 C ATOM 0 H LEU A 13 8.044 6.968 -11.895 1.00 0.00 H new ATOM 0 HA LEU A 13 6.392 4.756 -12.484 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.104 5.109 -14.695 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.114 6.695 -13.950 1.00 0.00 H new ATOM 0 HG LEU A 13 9.682 6.026 -13.529 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.598 4.954 -15.584 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.531 3.849 -14.684 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.938 4.658 -16.155 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.194 7.335 -15.615 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.518 7.087 -16.159 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.847 8.059 -14.706 1.00 0.00 H new ATOM 181 N TYR A 14 9.449 3.879 -11.851 1.00 0.00 N ATOM 182 CA TYR A 14 10.338 2.753 -11.547 1.00 0.00 C ATOM 183 C TYR A 14 9.796 1.827 -10.442 1.00 0.00 C ATOM 184 O TYR A 14 10.155 0.650 -10.382 1.00 0.00 O ATOM 185 CB TYR A 14 11.706 3.323 -11.146 1.00 0.00 C ATOM 186 CG TYR A 14 12.285 4.306 -12.150 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.738 3.847 -13.403 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.331 5.682 -11.848 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.236 4.759 -14.353 1.00 0.00 C ATOM 190 CE2 TYR A 14 12.820 6.598 -12.800 1.00 0.00 C ATOM 191 CZ TYR A 14 13.274 6.140 -14.055 1.00 0.00 C ATOM 192 OH TYR A 14 13.746 7.032 -14.969 1.00 0.00 O ATOM 0 H TYR A 14 9.859 4.781 -11.610 1.00 0.00 H new ATOM 0 HA TYR A 14 10.416 2.131 -12.439 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.612 3.819 -10.180 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.407 2.499 -11.014 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.703 2.793 -13.635 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.991 6.035 -10.885 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.589 4.403 -15.310 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.847 7.653 -12.569 1.00 0.00 H new ATOM 0 HH TYR A 14 13.698 7.937 -14.597 1.00 0.00 H new ATOM 202 N GLN A 15 8.906 2.340 -9.584 1.00 0.00 N ATOM 203 CA GLN A 15 8.151 1.561 -8.598 1.00 0.00 C ATOM 204 C GLN A 15 6.922 0.918 -9.251 1.00 0.00 C ATOM 205 O GLN A 15 6.720 -0.287 -9.100 1.00 0.00 O ATOM 206 CB GLN A 15 7.744 2.449 -7.409 1.00 0.00 C ATOM 207 CG GLN A 15 8.950 3.087 -6.709 1.00 0.00 C ATOM 208 CD GLN A 15 8.479 4.003 -5.593 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.478 5.217 -5.725 1.00 0.00 O ATOM 210 NE2 GLN A 15 8.017 3.464 -4.485 1.00 0.00 N ATOM 0 H GLN A 15 8.686 3.336 -9.557 1.00 0.00 H new ATOM 0 HA GLN A 15 8.790 0.763 -8.220 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.075 3.235 -7.760 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.185 1.852 -6.689 1.00 0.00 H new ATOM 0 HG2 GLN A 15 9.598 2.310 -6.304 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.542 3.652 -7.429 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.017 2.450 -4.373 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.659 4.060 -3.739 1.00 0.00 H new ATOM 219 N LEU A 16 6.158 1.691 -10.036 1.00 0.00 N ATOM 220 CA LEU A 16 4.948 1.241 -10.747 1.00 0.00 C ATOM 221 C LEU A 16 5.195 0.035 -11.677 1.00 0.00 C ATOM 222 O LEU A 16 4.323 -0.821 -11.823 1.00 0.00 O ATOM 223 CB LEU A 16 4.358 2.407 -11.547 1.00 0.00 C ATOM 224 CG LEU A 16 3.945 3.644 -10.730 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.392 4.705 -11.678 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.882 3.343 -9.674 1.00 0.00 C ATOM 0 H LEU A 16 6.369 2.675 -10.200 1.00 0.00 H new ATOM 0 HA LEU A 16 4.243 0.904 -9.987 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.089 2.717 -12.293 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.484 2.045 -12.088 1.00 0.00 H new ATOM 0 HG LEU A 16 4.838 3.990 -10.209 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.097 5.585 -11.107 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.159 4.982 -12.401 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.525 4.306 -12.204 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.636 4.257 -9.134 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.986 2.956 -10.160 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.265 2.600 -8.974 1.00 0.00 H new ATOM 238 N GLU A 17 6.393 -0.093 -12.253 1.00 0.00 N ATOM 239 CA GLU A 17 6.787 -1.251 -13.074 1.00 0.00 C ATOM 240 C GLU A 17 6.728 -2.599 -12.324 1.00 0.00 C ATOM 241 O GLU A 17 6.466 -3.629 -12.948 1.00 0.00 O ATOM 242 CB GLU A 17 8.198 -1.030 -13.646 1.00 0.00 C ATOM 243 CG GLU A 17 8.186 -0.003 -14.786 1.00 0.00 C ATOM 244 CD GLU A 17 9.579 0.215 -15.404 1.00 0.00 C ATOM 245 OE1 GLU A 17 10.579 0.393 -14.668 1.00 0.00 O ATOM 246 OE2 GLU A 17 9.668 0.219 -16.656 1.00 0.00 O1- ATOM 0 H GLU A 17 7.127 0.609 -12.164 1.00 0.00 H new ATOM 0 HA GLU A 17 6.054 -1.319 -13.878 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.864 -0.688 -12.854 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.596 -1.977 -14.011 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.497 -0.336 -15.562 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.807 0.947 -14.410 1.00 0.00 H new ATOM 253 N ASN A 18 6.885 -2.615 -10.995 1.00 0.00 N ATOM 254 CA ASN A 18 6.753 -3.836 -10.182 1.00 0.00 C ATOM 255 C ASN A 18 5.283 -4.281 -10.044 1.00 0.00 C ATOM 256 O ASN A 18 4.997 -5.475 -9.946 1.00 0.00 O ATOM 257 CB ASN A 18 7.384 -3.618 -8.796 1.00 0.00 C ATOM 258 CG ASN A 18 8.851 -3.232 -8.867 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.742 -4.066 -8.955 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.139 -1.951 -8.852 1.00 0.00 N ATOM 0 H ASN A 18 7.107 -1.782 -10.450 1.00 0.00 H new ATOM 0 HA ASN A 18 7.285 -4.636 -10.696 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.833 -2.838 -8.271 1.00 0.00 H new ATOM 0 HB3 ASN A 18 7.282 -4.530 -8.209 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.110 -1.646 -8.914 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.391 -1.261 -8.778 1.00 0.00 H new ATOM 267 N TYR A 19 4.349 -3.325 -10.081 1.00 0.00 N ATOM 268 CA TYR A 19 2.902 -3.571 -10.084 1.00 0.00 C ATOM 269 C TYR A 19 2.399 -3.986 -11.480 1.00 0.00 C ATOM 270 O TYR A 19 1.486 -4.805 -11.593 1.00 0.00 O ATOM 271 CB TYR A 19 2.178 -2.321 -9.575 1.00 0.00 C ATOM 272 CG TYR A 19 2.592 -1.896 -8.178 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.897 -2.389 -7.059 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.651 -0.985 -7.999 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.226 -1.929 -5.768 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.988 -0.527 -6.712 1.00 0.00 C ATOM 277 CZ TYR A 19 3.269 -0.995 -5.590 1.00 0.00 C ATOM 278 OH TYR A 19 3.571 -0.545 -4.341 1.00 0.00 O ATOM 0 H TYR A 19 4.584 -2.333 -10.110 1.00 0.00 H new ATOM 0 HA TYR A 19 2.684 -4.405 -9.417 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.366 -1.498 -10.265 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.104 -2.506 -9.584 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.112 -3.119 -7.189 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.208 -0.636 -8.856 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.678 -2.293 -4.912 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.794 0.180 -6.582 1.00 0.00 H new ATOM 0 HH TYR A 19 4.314 0.092 -4.394 1.00 0.00 H new ATOM 288 N CYS A 20 3.034 -3.475 -12.544 1.00 0.00 N ATOM 289 CA CYS A 20 2.843 -3.936 -13.925 1.00 0.00 C ATOM 290 C CYS A 20 3.320 -5.393 -14.116 1.00 0.00 C ATOM 291 O CYS A 20 2.605 -6.210 -14.704 1.00 0.00 O ATOM 292 CB CYS A 20 3.608 -2.986 -14.858 1.00 0.00 C ATOM 293 SG CYS A 20 3.618 -3.426 -16.620 1.00 0.00 S ATOM 0 H CYS A 20 3.709 -2.714 -12.466 1.00 0.00 H new ATOM 0 HA CYS A 20 1.779 -3.924 -14.163 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.180 -1.989 -14.757 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.641 -2.926 -14.514 1.00 0.00 H new ATOM 298 N ASN A 21 4.508 -5.730 -13.595 1.00 0.00 N ATOM 299 CA ASN A 21 5.113 -7.065 -13.665 1.00 0.00 C ATOM 300 C ASN A 21 5.873 -7.409 -12.367 1.00 0.00 C ATOM 301 O ASN A 21 7.005 -6.958 -12.140 1.00 0.00 O ATOM 302 CB ASN A 21 6.009 -7.128 -14.920 1.00 0.00 C ATOM 303 CG ASN A 21 6.629 -8.498 -15.165 1.00 0.00 C ATOM 304 OD1 ASN A 21 6.337 -9.486 -14.503 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.503 -8.606 -16.139 1.00 0.00 N ATOM 0 H ASN A 21 5.092 -5.058 -13.097 1.00 0.00 H new ATOM 0 HA ASN A 21 4.336 -7.824 -13.754 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.418 -6.846 -15.791 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.806 -6.391 -14.823 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.934 -9.508 -16.340 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.751 -7.787 -16.695 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 6.922 12.007 -17.464 1.00 0.00 N ATOM 314 CA PHE B 1 6.566 11.699 -16.077 1.00 0.00 C ATOM 315 C PHE B 1 7.063 12.781 -15.098 1.00 0.00 C ATOM 316 O PHE B 1 8.125 13.379 -15.306 1.00 0.00 O ATOM 317 CB PHE B 1 7.126 10.314 -15.712 1.00 0.00 C ATOM 318 CG PHE B 1 6.616 9.750 -14.398 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.275 10.047 -13.189 1.00 0.00 C ATOM 320 CD2 PHE B 1 5.487 8.909 -14.385 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.791 9.530 -11.975 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.021 8.370 -13.173 1.00 0.00 C ATOM 323 CZ PHE B 1 5.662 8.692 -11.965 1.00 0.00 C ATOM 0 H1 PHE B 1 6.068 12.287 -17.988 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.610 12.787 -17.481 1.00 0.00 H new ATOM 0 H3 PHE B 1 7.341 11.166 -17.910 1.00 0.00 H new ATOM 0 HA PHE B 1 5.480 11.685 -15.990 1.00 0.00 H new ATOM 0 HB2 PHE B 1 6.880 9.615 -16.512 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.213 10.377 -15.667 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.155 10.674 -13.195 1.00 0.00 H new ATOM 0 HD2 PHE B 1 4.977 8.677 -15.309 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.287 9.777 -11.048 1.00 0.00 H new ATOM 0 HE2 PHE B 1 4.168 7.707 -13.171 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.289 8.297 -11.032 1.00 0.00 H new ATOM 333 N VAL B 2 6.317 13.012 -14.012 1.00 0.00 N ATOM 334 CA VAL B 2 6.677 13.922 -12.905 1.00 0.00 C ATOM 335 C VAL B 2 6.359 13.246 -11.568 1.00 0.00 C ATOM 336 O VAL B 2 5.230 12.792 -11.357 1.00 0.00 O ATOM 337 CB VAL B 2 5.935 15.275 -13.016 1.00 0.00 C ATOM 338 CG1 VAL B 2 6.361 16.245 -11.905 1.00 0.00 C ATOM 339 CG2 VAL B 2 6.197 15.979 -14.355 1.00 0.00 C ATOM 0 H VAL B 2 5.415 12.558 -13.869 1.00 0.00 H new ATOM 0 HA VAL B 2 7.745 14.132 -12.965 1.00 0.00 H new ATOM 0 HB VAL B 2 4.877 15.029 -12.929 1.00 0.00 H new ATOM 0 HG11 VAL B 2 5.819 17.185 -12.015 1.00 0.00 H new ATOM 0 HG12 VAL B 2 6.134 15.807 -10.933 1.00 0.00 H new ATOM 0 HG13 VAL B 2 7.432 16.433 -11.977 1.00 0.00 H new ATOM 0 HG21 VAL B 2 5.653 16.923 -14.382 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.265 16.171 -14.462 1.00 0.00 H new ATOM 0 HG23 VAL B 2 5.859 15.343 -15.173 1.00 0.00 H new ATOM 349 N ASN B 3 7.336 13.189 -10.656 1.00 0.00 N ATOM 350 CA ASN B 3 7.168 12.561 -9.339 1.00 0.00 C ATOM 351 C ASN B 3 6.108 13.285 -8.504 1.00 0.00 C ATOM 352 O ASN B 3 6.063 14.518 -8.462 1.00 0.00 O ATOM 353 CB ASN B 3 8.479 12.547 -8.541 1.00 0.00 C ATOM 354 CG ASN B 3 9.617 11.742 -9.158 1.00 0.00 C ATOM 355 OD1 ASN B 3 9.517 11.147 -10.222 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.762 11.722 -8.511 1.00 0.00 N ATOM 0 H ASN B 3 8.267 13.577 -10.810 1.00 0.00 H new ATOM 0 HA ASN B 3 6.850 11.536 -9.533 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.815 13.576 -8.410 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.274 12.150 -7.547 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.557 11.213 -8.897 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.855 12.215 -7.623 1.00 0.00 H new ATOM 363 N GLN B 4 5.277 12.509 -7.812 1.00 0.00 N ATOM 364 CA GLN B 4 4.167 12.997 -7.008 1.00 0.00 C ATOM 365 C GLN B 4 3.646 11.898 -6.076 1.00 0.00 C ATOM 366 O GLN B 4 3.892 10.704 -6.259 1.00 0.00 O ATOM 367 CB GLN B 4 3.052 13.523 -7.937 1.00 0.00 C ATOM 368 CG GLN B 4 2.451 12.457 -8.868 1.00 0.00 C ATOM 369 CD GLN B 4 1.702 13.089 -10.037 1.00 0.00 C ATOM 370 OE1 GLN B 4 0.513 13.370 -9.971 1.00 0.00 O ATOM 371 NE2 GLN B 4 2.370 13.350 -11.141 1.00 0.00 N ATOM 0 H GLN B 4 5.363 11.493 -7.797 1.00 0.00 H new ATOM 0 HA GLN B 4 4.512 13.817 -6.379 1.00 0.00 H new ATOM 0 HB2 GLN B 4 2.255 13.946 -7.326 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.453 14.335 -8.544 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.246 11.816 -9.249 1.00 0.00 H new ATOM 0 HG3 GLN B 4 1.772 11.820 -8.302 1.00 0.00 H new ATOM 0 HE21 GLN B 4 3.361 13.119 -11.204 1.00 0.00 H new ATOM 0 HE22 GLN B 4 1.896 13.783 -11.933 1.00 0.00 H new ATOM 380 N HIS B 5 2.883 12.327 -5.081 1.00 0.00 N ATOM 381 CA HIS B 5 2.009 11.492 -4.243 1.00 0.00 C ATOM 382 C HIS B 5 0.810 10.977 -5.069 1.00 0.00 C ATOM 383 O HIS B 5 -0.290 11.532 -5.017 1.00 0.00 O ATOM 384 CB HIS B 5 1.547 12.303 -3.020 1.00 0.00 C ATOM 385 CG HIS B 5 2.644 12.873 -2.149 1.00 0.00 C ATOM 386 ND1 HIS B 5 2.920 12.486 -0.834 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.460 13.918 -2.476 1.00 0.00 C ATOM 388 CE1 HIS B 5 3.895 13.304 -0.403 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.232 14.178 -1.365 1.00 0.00 N ATOM 0 H HIS B 5 2.849 13.312 -4.817 1.00 0.00 H new ATOM 0 HA HIS B 5 2.561 10.621 -3.889 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.923 13.126 -3.369 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.915 11.664 -2.403 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.494 14.439 -3.421 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.344 13.264 0.578 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.939 14.909 -1.287 1.00 0.00 H new ATOM 397 N LEU B 6 1.039 9.954 -5.897 1.00 0.00 N ATOM 398 CA LEU B 6 0.072 9.426 -6.870 1.00 0.00 C ATOM 399 C LEU B 6 -1.190 8.861 -6.199 1.00 0.00 C ATOM 400 O LEU B 6 -1.135 7.905 -5.427 1.00 0.00 O ATOM 401 CB LEU B 6 0.743 8.340 -7.725 1.00 0.00 C ATOM 402 CG LEU B 6 1.672 8.856 -8.830 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.441 7.677 -9.415 1.00 0.00 C ATOM 404 CD2 LEU B 6 0.891 9.512 -9.973 1.00 0.00 C ATOM 0 H LEU B 6 1.928 9.454 -5.911 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.246 10.257 -7.500 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.316 7.686 -7.068 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.035 7.729 -8.183 1.00 0.00 H new ATOM 0 HG LEU B 6 2.336 9.597 -8.385 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.106 8.031 -10.203 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.029 7.201 -8.630 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.739 6.955 -9.831 1.00 0.00 H new ATOM 0 HD21 LEU B 6 1.587 9.864 -10.734 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.209 8.784 -10.413 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.320 10.356 -9.586 1.00 0.00 H new ATOM 416 N CYS B 7 -2.345 9.443 -6.527 1.00 0.00 N ATOM 417 CA CYS B 7 -3.637 9.110 -5.909 1.00 0.00 C ATOM 418 C CYS B 7 -4.819 9.631 -6.751 1.00 0.00 C ATOM 419 O CYS B 7 -4.607 10.253 -7.790 1.00 0.00 O ATOM 420 CB CYS B 7 -3.652 9.698 -4.487 1.00 0.00 C ATOM 421 SG CYS B 7 -4.533 8.679 -3.276 1.00 0.00 S ATOM 0 H CYS B 7 -2.414 10.170 -7.239 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.754 8.027 -5.861 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.624 9.836 -4.151 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.112 10.686 -4.518 1.00 0.00 H new ATOM 426 N GLY B 8 -6.071 9.390 -6.343 1.00 0.00 N ATOM 427 CA GLY B 8 -7.247 10.024 -6.974 1.00 0.00 C ATOM 428 C GLY B 8 -7.435 9.705 -8.459 1.00 0.00 C ATOM 429 O GLY B 8 -7.779 10.565 -9.271 1.00 0.00 O ATOM 0 H GLY B 8 -6.302 8.759 -5.576 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -8.142 9.713 -6.435 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.165 11.105 -6.858 1.00 0.00 H new ATOM 433 N SER B 9 -7.129 8.460 -8.799 1.00 0.00 N ATOM 434 CA SER B 9 -7.048 7.866 -10.148 1.00 0.00 C ATOM 435 C SER B 9 -5.869 8.332 -11.030 1.00 0.00 C ATOM 436 O SER B 9 -5.559 7.676 -12.027 1.00 0.00 O ATOM 437 CB SER B 9 -8.405 7.972 -10.864 1.00 0.00 C ATOM 438 OG SER B 9 -8.563 6.938 -11.823 1.00 0.00 O ATOM 0 H SER B 9 -6.910 7.770 -8.081 1.00 0.00 H new ATOM 0 HA SER B 9 -6.812 6.815 -9.981 1.00 0.00 H new ATOM 0 HB2 SER B 9 -9.210 7.918 -10.132 1.00 0.00 H new ATOM 0 HB3 SER B 9 -8.485 8.942 -11.355 1.00 0.00 H new ATOM 0 HG SER B 9 -7.707 6.774 -12.271 1.00 0.00 H new ATOM 444 N HIS B 10 -5.095 9.355 -10.628 1.00 0.00 N ATOM 445 CA HIS B 10 -3.805 9.673 -11.277 1.00 0.00 C ATOM 446 C HIS B 10 -2.809 8.512 -11.136 1.00 0.00 C ATOM 447 O HIS B 10 -2.032 8.244 -12.048 1.00 0.00 O ATOM 448 CB HIS B 10 -3.196 10.969 -10.713 1.00 0.00 C ATOM 449 CG HIS B 10 -3.873 12.223 -11.210 1.00 0.00 C ATOM 450 ND1 HIS B 10 -3.305 13.169 -12.070 1.00 0.00 N ATOM 451 CD2 HIS B 10 -5.144 12.616 -10.907 1.00 0.00 C ATOM 452 CE1 HIS B 10 -4.247 14.109 -12.262 1.00 0.00 C ATOM 453 NE2 HIS B 10 -5.361 13.802 -11.574 1.00 0.00 N ATOM 0 H HIS B 10 -5.338 9.977 -9.857 1.00 0.00 H new ATOM 0 HA HIS B 10 -4.008 9.825 -12.337 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.252 10.943 -9.625 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -2.139 11.008 -10.977 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -5.844 12.098 -10.268 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -4.126 14.986 -12.881 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.219 14.353 -11.550 1.00 0.00 H new ATOM 461 N LEU B 11 -2.896 7.770 -10.026 1.00 0.00 N ATOM 462 CA LEU B 11 -2.177 6.515 -9.778 1.00 0.00 C ATOM 463 C LEU B 11 -2.477 5.436 -10.832 1.00 0.00 C ATOM 464 O LEU B 11 -1.561 4.768 -11.313 1.00 0.00 O ATOM 465 CB LEU B 11 -2.594 6.050 -8.370 1.00 0.00 C ATOM 466 CG LEU B 11 -1.938 4.762 -7.848 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.419 4.878 -7.768 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.473 4.491 -6.442 1.00 0.00 C ATOM 0 H LEU B 11 -3.494 8.038 -9.244 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.102 6.682 -9.845 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.374 6.853 -7.667 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.675 5.908 -8.364 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.178 3.955 -8.541 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.002 3.943 -7.394 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.017 5.083 -8.760 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.151 5.691 -7.093 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.021 3.580 -6.050 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.225 5.329 -5.790 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.556 4.371 -6.482 1.00 0.00 H new ATOM 480 N VAL B 12 -3.750 5.294 -11.214 1.00 0.00 N ATOM 481 CA VAL B 12 -4.205 4.318 -12.218 1.00 0.00 C ATOM 482 C VAL B 12 -3.731 4.730 -13.613 1.00 0.00 C ATOM 483 O VAL B 12 -3.203 3.900 -14.349 1.00 0.00 O ATOM 484 CB VAL B 12 -5.737 4.138 -12.176 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.208 3.066 -13.168 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.210 3.708 -10.778 1.00 0.00 C ATOM 0 H VAL B 12 -4.507 5.860 -10.831 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.762 3.352 -11.978 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.162 5.106 -12.441 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.292 2.967 -13.110 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.924 3.356 -14.179 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.743 2.112 -12.920 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.294 3.590 -10.781 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.742 2.760 -10.511 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.930 4.469 -10.049 1.00 0.00 H new ATOM 496 N GLU B 13 -3.831 6.016 -13.960 1.00 0.00 N ATOM 497 CA GLU B 13 -3.316 6.543 -15.233 1.00 0.00 C ATOM 498 C GLU B 13 -1.786 6.416 -15.341 1.00 0.00 C ATOM 499 O GLU B 13 -1.276 6.017 -16.388 1.00 0.00 O ATOM 500 CB GLU B 13 -3.750 8.005 -15.419 1.00 0.00 C ATOM 501 CG GLU B 13 -5.260 8.134 -15.659 1.00 0.00 C ATOM 502 CD GLU B 13 -5.649 9.592 -15.972 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.935 10.370 -15.031 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -5.680 9.970 -17.170 1.00 0.00 O ATOM 0 H GLU B 13 -4.270 6.723 -13.370 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.744 5.938 -16.032 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.474 8.580 -14.535 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.211 8.438 -16.262 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.556 7.490 -16.487 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.802 7.791 -14.778 1.00 0.00 H new ATOM 511 N ALA B 14 -1.043 6.677 -14.261 1.00 0.00 N ATOM 512 CA ALA B 14 0.416 6.580 -14.245 1.00 0.00 C ATOM 513 C ALA B 14 0.925 5.143 -14.473 1.00 0.00 C ATOM 514 O ALA B 14 1.895 4.944 -15.210 1.00 0.00 O ATOM 515 CB ALA B 14 0.918 7.150 -12.914 1.00 0.00 C ATOM 0 H ALA B 14 -1.442 6.964 -13.367 1.00 0.00 H new ATOM 0 HA ALA B 14 0.815 7.160 -15.078 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.006 7.088 -12.879 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.611 8.192 -12.825 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.495 6.576 -12.090 1.00 0.00 H new ATOM 521 N LEU B 15 0.254 4.133 -13.899 1.00 0.00 N ATOM 522 CA LEU B 15 0.637 2.728 -14.086 1.00 0.00 C ATOM 523 C LEU B 15 0.140 2.177 -15.432 1.00 0.00 C ATOM 524 O LEU B 15 0.823 1.366 -16.055 1.00 0.00 O ATOM 525 CB LEU B 15 0.271 1.884 -12.848 1.00 0.00 C ATOM 526 CG LEU B 15 -1.219 1.605 -12.568 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.800 0.460 -13.405 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.388 1.206 -11.101 1.00 0.00 C ATOM 0 H LEU B 15 -0.560 4.266 -13.299 1.00 0.00 H new ATOM 0 HA LEU B 15 1.723 2.660 -14.158 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.778 0.923 -12.939 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.686 2.382 -11.972 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.748 2.523 -12.825 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.852 0.322 -13.153 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.709 0.701 -14.464 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.253 -0.459 -13.194 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.440 1.007 -10.897 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.803 0.309 -10.898 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.041 2.017 -10.461 1.00 0.00 H new ATOM 540 N TYR B 16 -0.987 2.683 -15.942 1.00 0.00 N ATOM 541 CA TYR B 16 -1.462 2.409 -17.300 1.00 0.00 C ATOM 542 C TYR B 16 -0.468 2.923 -18.358 1.00 0.00 C ATOM 543 O TYR B 16 -0.183 2.214 -19.322 1.00 0.00 O ATOM 544 CB TYR B 16 -2.860 3.027 -17.464 1.00 0.00 C ATOM 545 CG TYR B 16 -3.235 3.411 -18.880 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.725 2.447 -19.782 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.056 4.744 -19.295 1.00 0.00 C ATOM 548 CE1 TYR B 16 -4.037 2.817 -21.105 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.364 5.118 -20.617 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.856 4.155 -21.526 1.00 0.00 C ATOM 551 OH TYR B 16 -4.153 4.524 -22.803 1.00 0.00 O ATOM 0 H TYR B 16 -1.603 3.303 -15.415 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.532 1.332 -17.456 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.599 2.318 -17.089 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.923 3.915 -16.835 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.861 1.425 -19.460 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.682 5.480 -18.599 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -4.414 2.079 -21.798 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.224 6.140 -20.936 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.970 5.480 -22.918 1.00 0.00 H new ATOM 561 N LEU B 17 0.117 4.110 -18.157 1.00 0.00 N ATOM 562 CA LEU B 17 1.071 4.707 -19.098 1.00 0.00 C ATOM 563 C LEU B 17 2.388 3.923 -19.161 1.00 0.00 C ATOM 564 O LEU B 17 2.858 3.607 -20.253 1.00 0.00 O ATOM 565 CB LEU B 17 1.332 6.175 -18.715 1.00 0.00 C ATOM 566 CG LEU B 17 0.216 7.152 -19.128 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.447 8.510 -18.465 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.164 7.367 -20.644 1.00 0.00 C ATOM 0 H LEU B 17 -0.059 4.685 -17.333 1.00 0.00 H new ATOM 0 HA LEU B 17 0.628 4.665 -20.093 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.470 6.236 -17.635 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.267 6.496 -19.174 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.727 6.711 -18.806 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.345 9.198 -18.760 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.440 8.392 -17.381 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.411 8.910 -18.780 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.639 8.064 -20.885 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.115 7.776 -20.986 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.021 6.414 -21.140 1.00 0.00 H new ATOM 580 N VAL B 18 2.975 3.579 -18.010 1.00 0.00 N ATOM 581 CA VAL B 18 4.271 2.872 -17.938 1.00 0.00 C ATOM 582 C VAL B 18 4.176 1.392 -18.341 1.00 0.00 C ATOM 583 O VAL B 18 5.148 0.816 -18.837 1.00 0.00 O ATOM 584 CB VAL B 18 4.881 3.065 -16.535 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.218 2.202 -15.462 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.376 2.767 -16.499 1.00 0.00 C ATOM 0 H VAL B 18 2.569 3.781 -17.096 1.00 0.00 H new ATOM 0 HA VAL B 18 4.940 3.315 -18.676 1.00 0.00 H new ATOM 0 HB VAL B 18 4.701 4.118 -16.316 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.695 2.387 -14.500 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.159 2.453 -15.396 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.326 1.149 -15.724 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.753 2.919 -15.488 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.548 1.733 -16.799 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.897 3.435 -17.185 1.00 0.00 H new ATOM 596 N CYS B 19 3.004 0.778 -18.158 1.00 0.00 N ATOM 597 CA CYS B 19 2.756 -0.630 -18.484 1.00 0.00 C ATOM 598 C CYS B 19 2.244 -0.828 -19.925 1.00 0.00 C ATOM 599 O CYS B 19 2.624 -1.793 -20.593 1.00 0.00 O ATOM 600 CB CYS B 19 1.779 -1.192 -17.440 1.00 0.00 C ATOM 601 SG CYS B 19 1.740 -2.994 -17.272 1.00 0.00 S ATOM 0 H CYS B 19 2.187 1.252 -17.773 1.00 0.00 H new ATOM 0 HA CYS B 19 3.697 -1.179 -18.446 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.030 -0.763 -16.470 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.775 -0.849 -17.691 1.00 0.00 H new ATOM 606 N GLY B 20 1.404 0.090 -20.419 1.00 0.00 N ATOM 607 CA GLY B 20 0.790 0.038 -21.752 1.00 0.00 C ATOM 608 C GLY B 20 1.639 0.635 -22.884 1.00 0.00 C ATOM 609 O GLY B 20 1.441 0.270 -24.044 1.00 0.00 O ATOM 0 H GLY B 20 1.124 0.914 -19.887 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.570 -1.002 -21.993 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -0.163 0.565 -21.717 1.00 0.00 H new ATOM 613 N GLU B 21 2.594 1.520 -22.577 1.00 0.00 N ATOM 614 CA GLU B 21 3.496 2.148 -23.555 1.00 0.00 C ATOM 615 C GLU B 21 4.933 2.260 -23.013 1.00 0.00 C ATOM 616 O GLU B 21 5.148 2.598 -21.848 1.00 0.00 O ATOM 617 CB GLU B 21 2.933 3.525 -23.961 1.00 0.00 C ATOM 618 CG GLU B 21 3.696 4.145 -25.140 1.00 0.00 C ATOM 619 CD GLU B 21 3.070 5.481 -25.585 1.00 0.00 C ATOM 620 OE1 GLU B 21 2.011 5.468 -26.259 1.00 0.00 O1- ATOM 621 OE2 GLU B 21 3.652 6.550 -25.281 1.00 0.00 O ATOM 0 H GLU B 21 2.767 1.828 -21.620 1.00 0.00 H new ATOM 0 HA GLU B 21 3.549 1.515 -24.441 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.881 3.420 -24.227 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.980 4.200 -23.106 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.736 4.307 -24.856 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.700 3.448 -25.978 1.00 0.00 H new ATOM 628 N ARG B 22 5.928 1.985 -23.869 1.00 0.00 N ATOM 629 CA ARG B 22 7.366 1.993 -23.544 1.00 0.00 C ATOM 630 C ARG B 22 8.166 3.118 -24.225 1.00 0.00 C ATOM 631 O ARG B 22 9.374 3.224 -24.014 1.00 0.00 O ATOM 632 CB ARG B 22 7.932 0.597 -23.872 1.00 0.00 C ATOM 633 CG ARG B 22 7.212 -0.558 -23.141 1.00 0.00 C ATOM 634 CD ARG B 22 7.137 -0.382 -21.617 1.00 0.00 C ATOM 635 NE ARG B 22 8.480 -0.185 -21.050 1.00 0.00 N ATOM 636 CZ ARG B 22 8.793 -0.034 -19.777 1.00 0.00 C ATOM 637 NH1 ARG B 22 7.915 0.074 -18.828 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 10.030 0.020 -19.390 1.00 0.00 N ATOM 0 H ARG B 22 5.749 1.742 -24.843 1.00 0.00 H new ATOM 0 HA ARG B 22 7.473 2.212 -22.482 1.00 0.00 H new ATOM 0 HB2 ARG B 22 7.864 0.432 -24.947 1.00 0.00 H new ATOM 0 HB3 ARG B 22 8.990 0.575 -23.612 1.00 0.00 H new ATOM 0 HG2 ARG B 22 6.200 -0.650 -23.536 1.00 0.00 H new ATOM 0 HG3 ARG B 22 7.727 -1.492 -23.364 1.00 0.00 H new ATOM 0 HD2 ARG B 22 6.506 0.473 -21.375 1.00 0.00 H new ATOM 0 HD3 ARG B 22 6.672 -1.259 -21.167 1.00 0.00 H new ATOM 0 HE ARG B 22 9.254 -0.163 -21.714 1.00 0.00 H new ATOM 0 HH11 ARG B 22 6.920 0.044 -19.048 1.00 0.00 H new ATOM 0 HH12 ARG B 22 8.220 0.189 -17.862 1.00 0.00 H new ATOM 0 HH21 ARG B 22 10.782 -0.055 -20.075 1.00 0.00 H new ATOM 0 HH22 ARG B 22 10.250 0.137 -18.401 1.00 0.00 H new ATOM 652 N GLY B 23 7.506 3.949 -25.037 1.00 0.00 N ATOM 653 CA GLY B 23 8.121 5.032 -25.816 1.00 0.00 C ATOM 654 C GLY B 23 8.538 6.242 -24.971 1.00 0.00 C ATOM 655 O GLY B 23 9.714 6.612 -24.951 1.00 0.00 O ATOM 0 H GLY B 23 6.497 3.886 -25.176 1.00 0.00 H new ATOM 0 HA2 GLY B 23 8.998 4.642 -26.333 1.00 0.00 H new ATOM 0 HA3 GLY B 23 7.419 5.360 -26.582 1.00 0.00 H new HETATM 659 N DHI B 24 7.583 6.851 -24.255 1.00 0.00 N HETATM 660 CA DHI B 24 7.834 7.987 -23.345 1.00 0.00 C HETATM 661 C DHI B 24 8.318 9.256 -24.068 1.00 0.00 C HETATM 662 O DHI B 24 9.114 10.018 -23.514 1.00 0.00 O HETATM 663 CB DHI B 24 6.567 8.292 -22.535 1.00 0.00 C HETATM 664 CG DHI B 24 6.138 7.149 -21.650 1.00 0.00 C HETATM 665 ND1 DHI B 24 6.729 6.794 -20.434 1.00 0.00 N HETATM 666 CD2 DHI B 24 5.152 6.254 -21.939 1.00 0.00 C HETATM 667 CE1 DHI B 24 6.082 5.690 -20.022 1.00 0.00 C HETATM 668 NE2 DHI B 24 5.130 5.346 -20.905 1.00 0.00 N HETATM 0 HE2 DHI B 24 4.499 4.549 -20.823 1.00 0.00 H new HETATM 0 HE1 DHI B 24 6.299 5.150 -19.101 1.00 0.00 H new HETATM 0 HD2 DHI B 24 4.507 6.257 -22.817 1.00 0.00 H new HETATM 0 HD1 DHI B 24 7.493 7.273 -19.958 1.00 0.00 H new HETATM 0 HB3 DHI B 24 6.741 9.174 -21.919 1.00 0.00 H new HETATM 0 HB2 DHI B 24 5.756 8.537 -23.220 1.00 0.00 H new HETATM 0 HA DHI B 24 8.644 7.684 -22.681 1.00 0.00 H new ATOM 676 N PHE B 25 7.871 9.467 -25.310 1.00 0.00 N ATOM 677 CA PHE B 25 8.328 10.547 -26.192 1.00 0.00 C ATOM 678 C PHE B 25 7.933 11.952 -25.695 1.00 0.00 C ATOM 679 O PHE B 25 6.930 12.127 -24.995 1.00 0.00 O ATOM 680 CB PHE B 25 7.803 10.298 -27.616 1.00 0.00 C ATOM 681 CG PHE B 25 8.083 8.906 -28.164 1.00 0.00 C ATOM 682 CD1 PHE B 25 9.410 8.482 -28.372 1.00 0.00 C ATOM 683 CD2 PHE B 25 7.018 8.032 -28.459 1.00 0.00 C ATOM 684 CE1 PHE B 25 9.669 7.191 -28.868 1.00 0.00 C ATOM 685 CE2 PHE B 25 7.279 6.744 -28.963 1.00 0.00 C ATOM 686 CZ PHE B 25 8.605 6.323 -29.165 1.00 0.00 C ATOM 0 H PHE B 25 7.162 8.875 -25.742 1.00 0.00 H new ATOM 0 HA PHE B 25 9.418 10.531 -26.189 1.00 0.00 H new ATOM 0 HB2 PHE B 25 6.726 10.468 -27.626 1.00 0.00 H new ATOM 0 HB3 PHE B 25 8.248 11.034 -28.286 1.00 0.00 H new ATOM 0 HD1 PHE B 25 10.230 9.149 -28.150 1.00 0.00 H new ATOM 0 HD2 PHE B 25 5.999 8.351 -28.298 1.00 0.00 H new ATOM 0 HE1 PHE B 25 10.688 6.867 -29.021 1.00 0.00 H new ATOM 0 HE2 PHE B 25 6.460 6.079 -29.195 1.00 0.00 H new ATOM 0 HZ PHE B 25 8.806 5.333 -29.548 1.00 0.00 H new ATOM 696 N TYR B 26 8.712 12.966 -26.085 1.00 0.00 N ATOM 697 CA TYR B 26 8.499 14.365 -25.694 1.00 0.00 C ATOM 698 C TYR B 26 7.202 14.954 -26.281 1.00 0.00 C ATOM 699 O TYR B 26 6.829 14.651 -27.417 1.00 0.00 O ATOM 700 CB TYR B 26 9.715 15.212 -26.101 1.00 0.00 C ATOM 701 CG TYR B 26 11.039 14.724 -25.536 1.00 0.00 C ATOM 702 CD1 TYR B 26 11.329 14.908 -24.169 1.00 0.00 C ATOM 703 CD2 TYR B 26 11.973 14.078 -26.371 1.00 0.00 C ATOM 704 CE1 TYR B 26 12.550 14.447 -23.636 1.00 0.00 C ATOM 705 CE2 TYR B 26 13.192 13.615 -25.842 1.00 0.00 C ATOM 706 CZ TYR B 26 13.486 13.797 -24.472 1.00 0.00 C ATOM 707 OH TYR B 26 14.668 13.347 -23.969 1.00 0.00 O ATOM 0 H TYR B 26 9.522 12.837 -26.691 1.00 0.00 H new ATOM 0 HA TYR B 26 8.387 14.388 -24.610 1.00 0.00 H new ATOM 0 HB2 TYR B 26 9.783 15.229 -27.189 1.00 0.00 H new ATOM 0 HB3 TYR B 26 9.552 16.239 -25.776 1.00 0.00 H new ATOM 0 HD1 TYR B 26 10.614 15.403 -23.528 1.00 0.00 H new ATOM 0 HD2 TYR B 26 11.753 13.938 -27.419 1.00 0.00 H new ATOM 0 HE1 TYR B 26 12.770 14.591 -22.588 1.00 0.00 H new ATOM 0 HE2 TYR B 26 13.905 13.119 -26.485 1.00 0.00 H new ATOM 0 HH TYR B 26 15.188 12.925 -24.684 1.00 0.00 H new ATOM 717 N THR B 27 6.538 15.816 -25.503 1.00 0.00 N ATOM 718 CA THR B 27 5.278 16.520 -25.834 1.00 0.00 C ATOM 719 C THR B 27 4.197 15.605 -26.456 1.00 0.00 C ATOM 720 O THR B 27 3.924 15.697 -27.660 1.00 0.00 O ATOM 721 CB THR B 27 5.555 17.779 -26.685 1.00 0.00 C ATOM 722 OG1 THR B 27 6.620 18.524 -26.118 1.00 0.00 O ATOM 723 CG2 THR B 27 4.355 18.731 -26.737 1.00 0.00 C ATOM 0 H THR B 27 6.878 16.060 -24.573 1.00 0.00 H new ATOM 0 HA THR B 27 4.848 16.847 -24.887 1.00 0.00 H new ATOM 0 HB THR B 27 5.786 17.417 -27.687 1.00 0.00 H new ATOM 0 HG1 THR B 27 6.790 19.319 -26.665 1.00 0.00 H new ATOM 0 HG21 THR B 27 4.605 19.598 -27.348 1.00 0.00 H new ATOM 0 HG22 THR B 27 3.500 18.215 -27.172 1.00 0.00 H new ATOM 0 HG23 THR B 27 4.106 19.058 -25.727 1.00 0.00 H new ATOM 731 N PRO B 28 3.564 14.709 -25.667 1.00 0.00 N ATOM 732 CA PRO B 28 2.479 13.841 -26.139 1.00 0.00 C ATOM 733 C PRO B 28 1.267 14.615 -26.689 1.00 0.00 C ATOM 734 O PRO B 28 0.976 15.733 -26.252 1.00 0.00 O ATOM 735 CB PRO B 28 2.082 12.971 -24.939 1.00 0.00 C ATOM 736 CG PRO B 28 3.333 12.973 -24.065 1.00 0.00 C ATOM 737 CD PRO B 28 3.883 14.381 -24.283 1.00 0.00 C ATOM 0 HA PRO B 28 2.826 13.245 -26.983 1.00 0.00 H new ATOM 0 HB2 PRO B 28 1.223 13.385 -24.411 1.00 0.00 H new ATOM 0 HB3 PRO B 28 1.810 11.962 -25.248 1.00 0.00 H new ATOM 0 HG2 PRO B 28 3.097 12.787 -23.017 1.00 0.00 H new ATOM 0 HG3 PRO B 28 4.045 12.207 -24.372 1.00 0.00 H new ATOM 0 HD2 PRO B 28 3.426 15.092 -23.595 1.00 0.00 H new ATOM 0 HD3 PRO B 28 4.958 14.414 -24.109 1.00 0.00 H new ATOM 745 N LYS B 29 0.535 13.996 -27.625 1.00 0.00 N ATOM 746 CA LYS B 29 -0.659 14.537 -28.299 1.00 0.00 C ATOM 747 C LYS B 29 -1.813 13.525 -28.273 1.00 0.00 C ATOM 748 O LYS B 29 -1.589 12.311 -28.223 1.00 0.00 O ATOM 749 CB LYS B 29 -0.316 14.929 -29.753 1.00 0.00 C ATOM 750 CG LYS B 29 0.762 16.020 -29.913 1.00 0.00 C ATOM 751 CD LYS B 29 0.407 17.398 -29.331 1.00 0.00 C ATOM 752 CE LYS B 29 -0.803 18.032 -30.030 1.00 0.00 C ATOM 753 NZ LYS B 29 -1.086 19.394 -29.506 1.00 0.00 N1+ ATOM 0 H LYS B 29 0.769 13.058 -27.951 1.00 0.00 H new ATOM 0 HA LYS B 29 -0.982 15.428 -27.760 1.00 0.00 H new ATOM 0 HB2 LYS B 29 0.015 14.036 -30.282 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -1.228 15.270 -30.243 1.00 0.00 H new ATOM 0 HG2 LYS B 29 1.679 15.671 -29.439 1.00 0.00 H new ATOM 0 HG3 LYS B 29 0.978 16.139 -30.975 1.00 0.00 H new ATOM 0 HD2 LYS B 29 0.197 17.297 -28.266 1.00 0.00 H new ATOM 0 HD3 LYS B 29 1.267 18.062 -29.425 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -0.617 18.086 -31.103 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -1.679 17.398 -29.889 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -1.910 19.792 -30.001 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -1.287 19.339 -28.487 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -0.259 20.005 -29.663 1.00 0.00 H new ATOM 767 N THR B 30 -3.045 14.037 -28.325 1.00 0.00 N ATOM 768 CA THR B 30 -4.313 13.277 -28.353 1.00 0.00 C ATOM 769 C THR B 30 -5.384 13.988 -29.193 1.00 0.00 C ATOM 770 O THR B 30 -5.484 15.235 -29.120 1.00 0.00 O ATOM 771 CB THR B 30 -4.788 12.969 -26.923 1.00 0.00 C ATOM 772 OG1 THR B 30 -5.880 12.076 -26.969 1.00 0.00 O ATOM 773 CG2 THR B 30 -5.188 14.192 -26.091 1.00 0.00 C ATOM 774 OXT THR B 30 -6.067 13.310 -29.996 1.00 0.00 O1- ATOM 0 H THR B 30 -3.201 15.045 -28.350 1.00 0.00 H new ATOM 0 HA THR B 30 -4.130 12.323 -28.847 1.00 0.00 H new ATOM 0 HB THR B 30 -3.923 12.533 -26.423 1.00 0.00 H new ATOM 0 HG1 THR B 30 -6.181 11.880 -26.057 1.00 0.00 H new ATOM 0 HG21 THR B 30 -5.508 13.869 -25.100 1.00 0.00 H new ATOM 0 HG22 THR B 30 -4.334 14.863 -25.996 1.00 0.00 H new ATOM 0 HG23 THR B 30 -6.007 14.715 -26.584 1.00 0.00 H new TER 782 THR B 30