USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= 1.44 K(o=2.3,f=-0.22) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.877 K(o=2.3,f=0.53) USER MOD Single : A 8 THR OG1 : rot -41:sc= 0.0297 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -139:sc= 0.262 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.399 X(o=0.4,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 HIS : no HE2:sc= 0.467 K(o=0.47,f=-1.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 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 ----------------------------------------------------------------- ATOM 10 N ILE A 2 3.290 1.454 -4.405 1.00 0.00 N ATOM 11 CA ILE A 2 4.321 0.850 -5.271 1.00 0.00 C ATOM 12 C ILE A 2 5.198 1.891 -5.986 1.00 0.00 C ATOM 13 O ILE A 2 6.399 1.683 -6.132 1.00 0.00 O ATOM 14 CB ILE A 2 3.687 -0.159 -6.251 1.00 0.00 C ATOM 15 CG1 ILE A 2 4.717 -0.966 -7.065 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.791 0.545 -7.274 1.00 0.00 C ATOM 17 CD1 ILE A 2 5.622 -1.926 -6.316 1.00 0.00 C ATOM 0 HA ILE A 2 5.004 0.303 -4.621 1.00 0.00 H new ATOM 0 HB ILE A 2 3.121 -0.834 -5.609 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.174 -1.537 -7.818 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.350 -0.257 -7.598 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.360 -0.194 -7.949 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.991 1.073 -6.755 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.384 1.258 -7.847 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.291 -2.420 -7.021 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.210 -1.374 -5.583 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.016 -2.674 -5.806 1.00 0.00 H new ATOM 29 N VAL A 3 4.639 3.035 -6.387 1.00 0.00 N ATOM 30 CA VAL A 3 5.375 4.104 -7.094 1.00 0.00 C ATOM 31 C VAL A 3 6.374 4.799 -6.159 1.00 0.00 C ATOM 32 O VAL A 3 7.517 5.054 -6.539 1.00 0.00 O ATOM 33 CB VAL A 3 4.385 5.117 -7.717 1.00 0.00 C ATOM 34 CG1 VAL A 3 5.094 6.182 -8.555 1.00 0.00 C ATOM 35 CG2 VAL A 3 3.373 4.418 -8.638 1.00 0.00 C ATOM 0 H VAL A 3 3.655 3.254 -6.232 1.00 0.00 H new ATOM 0 HA VAL A 3 5.949 3.651 -7.902 1.00 0.00 H new ATOM 0 HB VAL A 3 3.880 5.586 -6.872 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.356 6.869 -8.970 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.791 6.735 -7.926 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.640 5.702 -9.367 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.693 5.158 -9.059 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.904 3.913 -9.445 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.804 3.687 -8.064 1.00 0.00 H new ATOM 45 N GLU A 4 5.979 5.029 -4.905 1.00 0.00 N ATOM 46 CA GLU A 4 6.829 5.604 -3.851 1.00 0.00 C ATOM 47 C GLU A 4 7.954 4.642 -3.428 1.00 0.00 C ATOM 48 O GLU A 4 9.011 5.074 -2.968 1.00 0.00 O ATOM 49 CB GLU A 4 5.971 5.929 -2.616 1.00 0.00 C ATOM 50 CG GLU A 4 4.813 6.901 -2.895 1.00 0.00 C ATOM 51 CD GLU A 4 3.914 7.032 -1.652 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.221 6.042 -1.310 1.00 0.00 O ATOM 53 OE2 GLU A 4 3.894 8.114 -1.017 1.00 0.00 O ATOM 0 H GLU A 4 5.035 4.816 -4.582 1.00 0.00 H new ATOM 0 HA GLU A 4 7.284 6.508 -4.257 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.564 5.001 -2.215 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.611 6.356 -1.844 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.208 7.879 -3.171 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.226 6.544 -3.741 1.00 0.00 H new ATOM 60 N GLN A 5 7.738 3.334 -3.602 1.00 0.00 N ATOM 61 CA GLN A 5 8.691 2.279 -3.259 1.00 0.00 C ATOM 62 C GLN A 5 9.657 1.942 -4.405 1.00 0.00 C ATOM 63 O GLN A 5 10.848 1.792 -4.144 1.00 0.00 O ATOM 64 CB GLN A 5 7.894 1.060 -2.769 1.00 0.00 C ATOM 65 CG GLN A 5 8.758 -0.146 -2.381 1.00 0.00 C ATOM 66 CD GLN A 5 9.722 0.102 -1.219 1.00 0.00 C ATOM 67 OE1 GLN A 5 9.450 -0.229 -0.074 1.00 0.00 O ATOM 68 NE2 GLN A 5 10.895 0.651 -1.467 1.00 0.00 N ATOM 0 H GLN A 5 6.870 2.972 -3.997 1.00 0.00 H new ATOM 0 HA GLN A 5 9.344 2.631 -2.461 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.295 1.355 -1.907 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.199 0.757 -3.552 1.00 0.00 H new ATOM 0 HG2 GLN A 5 8.102 -0.976 -2.119 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.334 -0.458 -3.252 1.00 0.00 H new ATOM 0 HE21 GLN A 5 11.136 0.932 -2.417 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.562 0.794 -0.708 1.00 0.00 H new ATOM 77 N CYS A 6 9.165 1.817 -5.641 1.00 0.00 N ATOM 78 CA CYS A 6 9.908 1.288 -6.789 1.00 0.00 C ATOM 79 C CYS A 6 10.257 2.314 -7.888 1.00 0.00 C ATOM 80 O CYS A 6 11.293 2.160 -8.531 1.00 0.00 O ATOM 81 CB CYS A 6 9.109 0.120 -7.391 1.00 0.00 C ATOM 82 SG CYS A 6 9.098 -1.422 -6.435 1.00 0.00 S ATOM 0 H CYS A 6 8.211 2.089 -5.878 1.00 0.00 H new ATOM 0 HA CYS A 6 10.875 0.967 -6.402 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.078 0.445 -7.528 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.510 -0.094 -8.382 1.00 0.00 H new ATOM 87 N CYS A 7 9.442 3.347 -8.131 1.00 0.00 N ATOM 88 CA CYS A 7 9.720 4.317 -9.203 1.00 0.00 C ATOM 89 C CYS A 7 10.729 5.390 -8.755 1.00 0.00 C ATOM 90 O CYS A 7 11.725 5.652 -9.437 1.00 0.00 O ATOM 91 CB CYS A 7 8.405 4.941 -9.695 1.00 0.00 C ATOM 92 SG CYS A 7 8.559 5.996 -11.167 1.00 0.00 S ATOM 0 H CYS A 7 8.589 3.535 -7.605 1.00 0.00 H new ATOM 0 HA CYS A 7 10.184 3.788 -10.036 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.699 4.139 -9.913 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.976 5.532 -8.886 1.00 0.00 H new ATOM 97 N THR A 8 10.497 5.984 -7.576 1.00 0.00 N ATOM 98 CA THR A 8 11.312 7.083 -7.018 1.00 0.00 C ATOM 99 C THR A 8 12.470 6.613 -6.114 1.00 0.00 C ATOM 100 O THR A 8 13.324 7.408 -5.717 1.00 0.00 O ATOM 101 CB THR A 8 10.386 8.090 -6.319 1.00 0.00 C ATOM 102 OG1 THR A 8 10.999 9.356 -6.204 1.00 0.00 O ATOM 103 CG2 THR A 8 9.918 7.645 -4.936 1.00 0.00 C ATOM 0 H THR A 8 9.724 5.712 -6.969 1.00 0.00 H new ATOM 0 HA THR A 8 11.817 7.575 -7.849 1.00 0.00 H new ATOM 0 HB THR A 8 9.507 8.150 -6.960 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.942 9.242 -5.961 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.269 8.409 -4.508 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.368 6.708 -5.022 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.783 7.500 -4.289 1.00 0.00 H new ATOM 111 N SER A 9 12.523 5.316 -5.803 1.00 0.00 N ATOM 112 CA SER A 9 13.575 4.666 -5.005 1.00 0.00 C ATOM 113 C SER A 9 13.829 3.220 -5.463 1.00 0.00 C ATOM 114 O SER A 9 13.048 2.660 -6.233 1.00 0.00 O ATOM 115 CB SER A 9 13.195 4.700 -3.520 1.00 0.00 C ATOM 116 OG SER A 9 14.333 4.456 -2.710 1.00 0.00 O ATOM 0 H SER A 9 11.806 4.659 -6.111 1.00 0.00 H new ATOM 0 HA SER A 9 14.502 5.220 -5.154 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.765 5.670 -3.271 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.430 3.951 -3.317 1.00 0.00 H new ATOM 0 HG SER A 9 14.074 4.483 -1.765 1.00 0.00 H new ATOM 122 N ILE A 10 14.908 2.593 -4.985 1.00 0.00 N ATOM 123 CA ILE A 10 15.167 1.154 -5.162 1.00 0.00 C ATOM 124 C ILE A 10 14.186 0.329 -4.310 1.00 0.00 C ATOM 125 O ILE A 10 13.870 0.695 -3.174 1.00 0.00 O ATOM 126 CB ILE A 10 16.651 0.826 -4.850 1.00 0.00 C ATOM 127 CG1 ILE A 10 17.539 1.413 -5.974 1.00 0.00 C ATOM 128 CG2 ILE A 10 16.895 -0.687 -4.685 1.00 0.00 C ATOM 129 CD1 ILE A 10 19.042 1.130 -5.854 1.00 0.00 C ATOM 0 H ILE A 10 15.637 3.073 -4.457 1.00 0.00 H new ATOM 0 HA ILE A 10 14.996 0.881 -6.203 1.00 0.00 H new ATOM 0 HB ILE A 10 16.913 1.281 -3.895 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.190 1.021 -6.929 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.393 2.493 -6.000 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.948 -0.864 -4.468 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.287 -1.066 -3.864 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.623 -1.202 -5.606 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.566 1.587 -6.693 1.00 0.00 H new ATOM 0 HD12 ILE A 10 19.418 1.548 -4.920 1.00 0.00 H new ATOM 0 HD13 ILE A 10 19.211 0.053 -5.864 1.00 0.00 H new ATOM 141 N CYS A 11 13.743 -0.818 -4.836 1.00 0.00 N ATOM 142 CA CYS A 11 12.899 -1.785 -4.135 1.00 0.00 C ATOM 143 C CYS A 11 13.418 -3.232 -4.262 1.00 0.00 C ATOM 144 O CYS A 11 14.471 -3.492 -4.854 1.00 0.00 O ATOM 145 CB CYS A 11 11.453 -1.598 -4.600 1.00 0.00 C ATOM 146 SG CYS A 11 11.041 -2.038 -6.305 1.00 0.00 S ATOM 0 H CYS A 11 13.970 -1.105 -5.788 1.00 0.00 H new ATOM 0 HA CYS A 11 12.938 -1.593 -3.063 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.813 -2.184 -3.941 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.189 -0.551 -4.453 1.00 0.00 H new ATOM 151 N SER A 12 12.702 -4.175 -3.647 1.00 0.00 N ATOM 152 CA SER A 12 13.057 -5.600 -3.580 1.00 0.00 C ATOM 153 C SER A 12 11.813 -6.491 -3.580 1.00 0.00 C ATOM 154 O SER A 12 10.723 -6.017 -3.264 1.00 0.00 O ATOM 155 CB SER A 12 13.852 -5.856 -2.293 1.00 0.00 C ATOM 156 OG SER A 12 14.544 -7.087 -2.420 1.00 0.00 O ATOM 0 H SER A 12 11.829 -3.964 -3.164 1.00 0.00 H new ATOM 0 HA SER A 12 13.652 -5.844 -4.460 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.557 -5.043 -2.117 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.181 -5.887 -1.435 1.00 0.00 H new ATOM 0 HG SER A 12 14.492 -7.580 -1.575 1.00 0.00 H new ATOM 162 N LEU A 13 11.971 -7.795 -3.829 1.00 0.00 N ATOM 163 CA LEU A 13 10.907 -8.802 -3.709 1.00 0.00 C ATOM 164 C LEU A 13 10.201 -8.750 -2.340 1.00 0.00 C ATOM 165 O LEU A 13 8.980 -8.878 -2.269 1.00 0.00 O ATOM 166 CB LEU A 13 11.468 -10.195 -4.074 1.00 0.00 C ATOM 167 CG LEU A 13 12.281 -10.943 -2.994 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.384 -11.854 -2.151 1.00 0.00 C ATOM 169 CD2 LEU A 13 13.335 -11.837 -3.642 1.00 0.00 C ATOM 0 H LEU A 13 12.863 -8.191 -4.127 1.00 0.00 H new ATOM 0 HA LEU A 13 10.118 -8.573 -4.425 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.630 -10.829 -4.364 1.00 0.00 H new ATOM 0 HB3 LEU A 13 12.102 -10.082 -4.954 1.00 0.00 H new ATOM 0 HG LEU A 13 12.742 -10.181 -2.367 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.987 -12.365 -1.401 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.620 -11.255 -1.656 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.905 -12.591 -2.796 1.00 0.00 H new ATOM 0 HD21 LEU A 13 13.898 -12.356 -2.867 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.846 -12.568 -4.286 1.00 0.00 H new ATOM 0 HD23 LEU A 13 14.014 -11.226 -4.237 1.00 0.00 H new ATOM 181 N TYR A 14 10.948 -8.442 -1.271 1.00 0.00 N ATOM 182 CA TYR A 14 10.436 -8.317 0.102 1.00 0.00 C ATOM 183 C TYR A 14 9.436 -7.158 0.275 1.00 0.00 C ATOM 184 O TYR A 14 8.584 -7.194 1.164 1.00 0.00 O ATOM 185 CB TYR A 14 11.622 -8.109 1.060 1.00 0.00 C ATOM 186 CG TYR A 14 12.822 -9.023 0.849 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.655 -10.421 0.776 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.108 -8.466 0.715 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.769 -11.260 0.572 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.224 -9.301 0.501 1.00 0.00 C ATOM 191 CZ TYR A 14 15.058 -10.703 0.433 1.00 0.00 C ATOM 192 OH TYR A 14 16.143 -11.494 0.217 1.00 0.00 O ATOM 0 H TYR A 14 11.951 -8.268 -1.338 1.00 0.00 H new ATOM 0 HA TYR A 14 9.897 -9.237 0.330 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.958 -7.076 0.971 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.265 -8.241 2.081 1.00 0.00 H new ATOM 0 HD1 TYR A 14 11.669 -10.851 0.877 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.240 -7.396 0.776 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.636 -12.331 0.522 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.207 -8.869 0.389 1.00 0.00 H new ATOM 0 HH TYR A 14 16.946 -10.936 0.146 1.00 0.00 H new ATOM 202 N GLN A 15 9.520 -6.151 -0.599 1.00 0.00 N ATOM 203 CA GLN A 15 8.594 -5.019 -0.697 1.00 0.00 C ATOM 204 C GLN A 15 7.486 -5.325 -1.711 1.00 0.00 C ATOM 205 O GLN A 15 6.313 -5.131 -1.406 1.00 0.00 O ATOM 206 CB GLN A 15 9.361 -3.744 -1.088 1.00 0.00 C ATOM 207 CG GLN A 15 10.664 -3.502 -0.304 1.00 0.00 C ATOM 208 CD GLN A 15 10.470 -3.486 1.209 1.00 0.00 C ATOM 209 OE1 GLN A 15 10.783 -4.432 1.922 1.00 0.00 O ATOM 210 NE2 GLN A 15 9.954 -2.408 1.756 1.00 0.00 N ATOM 0 H GLN A 15 10.270 -6.100 -1.289 1.00 0.00 H new ATOM 0 HA GLN A 15 8.128 -4.855 0.274 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.598 -3.792 -2.151 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.705 -2.885 -0.946 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.383 -4.279 -0.562 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.096 -2.551 -0.617 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.690 -1.615 1.171 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.817 -2.364 2.766 1.00 0.00 H new ATOM 219 N LEU A 16 7.848 -5.875 -2.874 1.00 0.00 N ATOM 220 CA LEU A 16 6.942 -6.192 -3.982 1.00 0.00 C ATOM 221 C LEU A 16 5.818 -7.171 -3.580 1.00 0.00 C ATOM 222 O LEU A 16 4.671 -6.978 -3.988 1.00 0.00 O ATOM 223 CB LEU A 16 7.800 -6.725 -5.146 1.00 0.00 C ATOM 224 CG LEU A 16 8.621 -5.657 -5.894 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.677 -6.286 -6.801 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.720 -4.818 -6.794 1.00 0.00 C ATOM 0 H LEU A 16 8.817 -6.121 -3.077 1.00 0.00 H new ATOM 0 HA LEU A 16 6.414 -5.290 -4.290 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.483 -7.480 -4.757 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.146 -7.225 -5.860 1.00 0.00 H new ATOM 0 HG LEU A 16 9.096 -5.047 -5.126 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.234 -5.500 -7.310 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.362 -6.885 -6.201 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.190 -6.922 -7.540 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.319 -4.070 -7.313 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.233 -5.464 -7.525 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.963 -4.320 -6.188 1.00 0.00 H new ATOM 238 N GLU A 17 6.085 -8.152 -2.712 1.00 0.00 N ATOM 239 CA GLU A 17 5.058 -9.056 -2.162 1.00 0.00 C ATOM 240 C GLU A 17 3.909 -8.351 -1.408 1.00 0.00 C ATOM 241 O GLU A 17 2.820 -8.915 -1.291 1.00 0.00 O ATOM 242 CB GLU A 17 5.710 -10.085 -1.224 1.00 0.00 C ATOM 243 CG GLU A 17 6.462 -11.173 -1.996 1.00 0.00 C ATOM 244 CD GLU A 17 6.862 -12.338 -1.068 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.795 -12.178 -0.242 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.232 -13.423 -1.139 1.00 0.00 O ATOM 0 H GLU A 17 7.025 -8.346 -2.366 1.00 0.00 H new ATOM 0 HA GLU A 17 4.607 -9.535 -3.031 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.400 -9.576 -0.551 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.942 -10.547 -0.603 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.835 -11.548 -2.805 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.354 -10.747 -2.455 1.00 0.00 H new ATOM 253 N ASN A 18 4.104 -7.113 -0.935 1.00 0.00 N ATOM 254 CA ASN A 18 3.073 -6.335 -0.232 1.00 0.00 C ATOM 255 C ASN A 18 1.988 -5.763 -1.175 1.00 0.00 C ATOM 256 O ASN A 18 0.997 -5.201 -0.698 1.00 0.00 O ATOM 257 CB ASN A 18 3.744 -5.246 0.627 1.00 0.00 C ATOM 258 CG ASN A 18 4.639 -5.834 1.703 1.00 0.00 C ATOM 259 OD1 ASN A 18 4.206 -6.220 2.780 1.00 0.00 O ATOM 260 ND2 ASN A 18 5.912 -5.933 1.417 1.00 0.00 N ATOM 0 H ASN A 18 4.991 -6.618 -1.030 1.00 0.00 H new ATOM 0 HA ASN A 18 2.532 -7.015 0.426 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.333 -4.591 -0.015 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.976 -4.629 1.093 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.557 -6.336 2.096 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.259 -5.607 0.515 1.00 0.00 H new ATOM 267 N TYR A 19 2.144 -5.931 -2.497 1.00 0.00 N ATOM 268 CA TYR A 19 1.236 -5.395 -3.521 1.00 0.00 C ATOM 269 C TYR A 19 0.529 -6.478 -4.354 1.00 0.00 C ATOM 270 O TYR A 19 -0.216 -6.153 -5.279 1.00 0.00 O ATOM 271 CB TYR A 19 2.011 -4.399 -4.397 1.00 0.00 C ATOM 272 CG TYR A 19 2.739 -3.323 -3.624 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.029 -2.397 -2.837 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.140 -3.260 -3.688 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.724 -1.406 -2.122 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.839 -2.255 -2.993 1.00 0.00 C ATOM 277 CZ TYR A 19 4.129 -1.325 -2.201 1.00 0.00 C ATOM 278 OH TYR A 19 4.777 -0.345 -1.516 1.00 0.00 O ATOM 0 H TYR A 19 2.924 -6.456 -2.892 1.00 0.00 H new ATOM 0 HA TYR A 19 0.422 -4.879 -3.011 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.734 -4.949 -4.999 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.315 -3.925 -5.089 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.952 -2.448 -2.782 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.684 -3.986 -4.273 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.179 -0.703 -1.509 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.915 -2.195 -3.065 1.00 0.00 H new ATOM 0 HH TYR A 19 5.742 -0.421 -1.670 1.00 0.00 H new ATOM 288 N CYS A 20 0.729 -7.761 -4.045 1.00 0.00 N ATOM 289 CA CYS A 20 0.057 -8.867 -4.734 1.00 0.00 C ATOM 290 C CYS A 20 -1.432 -9.004 -4.350 1.00 0.00 C ATOM 291 O CYS A 20 -1.883 -8.480 -3.326 1.00 0.00 O ATOM 292 CB CYS A 20 0.800 -10.184 -4.482 1.00 0.00 C ATOM 293 SG CYS A 20 2.556 -10.164 -4.916 1.00 0.00 S ATOM 0 H CYS A 20 1.364 -8.064 -3.307 1.00 0.00 H new ATOM 0 HA CYS A 20 0.083 -8.634 -5.798 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.704 -10.442 -3.427 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.310 -10.975 -5.049 1.00 0.00 H new ATOM 383 N HIS B 5 15.712 0.856 -9.635 1.00 0.00 N ATOM 384 CA HIS B 5 14.493 1.639 -9.867 1.00 0.00 C ATOM 385 C HIS B 5 13.675 0.928 -10.956 1.00 0.00 C ATOM 386 O HIS B 5 14.194 0.587 -12.022 1.00 0.00 O ATOM 387 CB HIS B 5 14.807 3.074 -10.307 1.00 0.00 C ATOM 388 CG HIS B 5 15.224 3.999 -9.193 1.00 0.00 C ATOM 389 ND1 HIS B 5 14.597 5.170 -8.835 1.00 0.00 N ATOM 390 CD2 HIS B 5 16.317 3.863 -8.382 1.00 0.00 C ATOM 391 CE1 HIS B 5 15.309 5.742 -7.853 1.00 0.00 C ATOM 392 NE2 HIS B 5 16.368 4.976 -7.532 1.00 0.00 N ATOM 0 HA HIS B 5 13.933 1.706 -8.934 1.00 0.00 H new ATOM 0 HB2 HIS B 5 15.601 3.045 -11.053 1.00 0.00 H new ATOM 0 HB3 HIS B 5 13.926 3.490 -10.796 1.00 0.00 H new ATOM 0 HD1 HIS B 5 13.739 5.539 -9.245 1.00 0.00 H new ATOM 0 HD2 HIS B 5 17.018 3.042 -8.395 1.00 0.00 H new ATOM 0 HE1 HIS B 5 15.067 6.685 -7.385 1.00 0.00 H new ATOM 400 N LEU B 6 12.394 0.705 -10.682 1.00 0.00 N ATOM 401 CA LEU B 6 11.443 0.005 -11.547 1.00 0.00 C ATOM 402 C LEU B 6 10.179 0.869 -11.655 1.00 0.00 C ATOM 403 O LEU B 6 9.471 1.065 -10.666 1.00 0.00 O ATOM 404 CB LEU B 6 11.148 -1.394 -10.961 1.00 0.00 C ATOM 405 CG LEU B 6 12.375 -2.320 -10.809 1.00 0.00 C ATOM 406 CD1 LEU B 6 11.998 -3.539 -9.974 1.00 0.00 C ATOM 407 CD2 LEU B 6 12.934 -2.806 -12.143 1.00 0.00 C ATOM 0 H LEU B 6 11.968 1.021 -9.811 1.00 0.00 H new ATOM 0 HA LEU B 6 11.849 -0.146 -12.547 1.00 0.00 H new ATOM 0 HB2 LEU B 6 10.685 -1.269 -9.982 1.00 0.00 H new ATOM 0 HB3 LEU B 6 10.416 -1.890 -11.599 1.00 0.00 H new ATOM 0 HG LEU B 6 13.148 -1.726 -10.322 1.00 0.00 H new ATOM 0 HD11 LEU B 6 12.866 -4.190 -9.869 1.00 0.00 H new ATOM 0 HD12 LEU B 6 11.665 -3.216 -8.988 1.00 0.00 H new ATOM 0 HD13 LEU B 6 11.193 -4.084 -10.468 1.00 0.00 H new ATOM 0 HD21 LEU B 6 13.794 -3.452 -11.964 1.00 0.00 H new ATOM 0 HD22 LEU B 6 12.166 -3.365 -12.677 1.00 0.00 H new ATOM 0 HD23 LEU B 6 13.242 -1.949 -12.742 1.00 0.00 H new ATOM 419 N CYS B 7 9.899 1.398 -12.846 1.00 0.00 N ATOM 420 CA CYS B 7 8.739 2.249 -13.122 1.00 0.00 C ATOM 421 C CYS B 7 8.056 1.856 -14.443 1.00 0.00 C ATOM 422 O CYS B 7 8.689 1.260 -15.319 1.00 0.00 O ATOM 423 CB CYS B 7 9.175 3.717 -13.085 1.00 0.00 C ATOM 424 SG CYS B 7 7.823 4.857 -12.688 1.00 0.00 S ATOM 0 H CYS B 7 10.486 1.244 -13.666 1.00 0.00 H new ATOM 0 HA CYS B 7 7.983 2.103 -12.350 1.00 0.00 H new ATOM 0 HB2 CYS B 7 9.969 3.835 -12.347 1.00 0.00 H new ATOM 0 HB3 CYS B 7 9.597 3.988 -14.053 1.00 0.00 H new ATOM 429 N GLY B 8 6.759 2.147 -14.579 1.00 0.00 N ATOM 430 CA GLY B 8 5.970 1.788 -15.762 1.00 0.00 C ATOM 431 C GLY B 8 5.961 0.277 -16.032 1.00 0.00 C ATOM 432 O GLY B 8 5.608 -0.519 -15.159 1.00 0.00 O ATOM 0 H GLY B 8 6.223 2.642 -13.866 1.00 0.00 H new ATOM 0 HA2 GLY B 8 4.945 2.135 -15.629 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.372 2.306 -16.633 1.00 0.00 H new ATOM 436 N SER B 9 6.386 -0.136 -17.228 1.00 0.00 N ATOM 437 CA SER B 9 6.495 -1.546 -17.628 1.00 0.00 C ATOM 438 C SER B 9 7.443 -2.378 -16.747 1.00 0.00 C ATOM 439 O SER B 9 7.163 -3.549 -16.482 1.00 0.00 O ATOM 440 CB SER B 9 6.942 -1.637 -19.090 1.00 0.00 C ATOM 441 OG SER B 9 8.139 -0.900 -19.303 1.00 0.00 O ATOM 0 H SER B 9 6.671 0.512 -17.963 1.00 0.00 H new ATOM 0 HA SER B 9 5.501 -1.974 -17.497 1.00 0.00 H new ATOM 0 HB2 SER B 9 7.100 -2.681 -19.362 1.00 0.00 H new ATOM 0 HB3 SER B 9 6.155 -1.254 -19.739 1.00 0.00 H new ATOM 0 HG SER B 9 8.406 -0.974 -20.243 1.00 0.00 H new ATOM 447 N HIS B 10 8.523 -1.782 -16.228 1.00 0.00 N ATOM 448 CA HIS B 10 9.489 -2.470 -15.359 1.00 0.00 C ATOM 449 C HIS B 10 8.884 -2.792 -13.987 1.00 0.00 C ATOM 450 O HIS B 10 9.119 -3.868 -13.432 1.00 0.00 O ATOM 451 CB HIS B 10 10.745 -1.602 -15.188 1.00 0.00 C ATOM 452 CG HIS B 10 11.600 -1.480 -16.421 1.00 0.00 C ATOM 453 ND1 HIS B 10 12.793 -2.133 -16.629 1.00 0.00 N ATOM 454 CD2 HIS B 10 11.384 -0.672 -17.508 1.00 0.00 C ATOM 455 CE1 HIS B 10 13.291 -1.735 -17.813 1.00 0.00 C ATOM 456 NE2 HIS B 10 12.464 -0.841 -18.390 1.00 0.00 N ATOM 0 H HIS B 10 8.754 -0.803 -16.399 1.00 0.00 H new ATOM 0 HA HIS B 10 9.757 -3.413 -15.835 1.00 0.00 H new ATOM 0 HB2 HIS B 10 10.440 -0.604 -14.874 1.00 0.00 H new ATOM 0 HB3 HIS B 10 11.350 -2.018 -14.383 1.00 0.00 H new ATOM 0 HD2 HIS B 10 10.535 -0.022 -17.659 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.220 -2.082 -18.240 1.00 0.00 H new ATOM 0 HE2 HIS B 10 12.596 -0.378 -19.289 1.00 0.00 H new ATOM 464 N LEU B 11 8.078 -1.867 -13.458 1.00 0.00 N ATOM 465 CA LEU B 11 7.373 -1.997 -12.182 1.00 0.00 C ATOM 466 C LEU B 11 6.378 -3.160 -12.226 1.00 0.00 C ATOM 467 O LEU B 11 6.406 -4.019 -11.344 1.00 0.00 O ATOM 468 CB LEU B 11 6.693 -0.648 -11.889 1.00 0.00 C ATOM 469 CG LEU B 11 5.865 -0.521 -10.598 1.00 0.00 C ATOM 470 CD1 LEU B 11 5.819 0.962 -10.207 1.00 0.00 C ATOM 471 CD2 LEU B 11 4.420 -0.990 -10.772 1.00 0.00 C ATOM 0 H LEU B 11 7.893 -0.978 -13.923 1.00 0.00 H new ATOM 0 HA LEU B 11 8.067 -2.231 -11.374 1.00 0.00 H new ATOM 0 HB2 LEU B 11 7.468 0.118 -11.865 1.00 0.00 H new ATOM 0 HB3 LEU B 11 6.039 -0.414 -12.729 1.00 0.00 H new ATOM 0 HG LEU B 11 6.339 -1.147 -9.842 1.00 0.00 H new ATOM 0 HD11 LEU B 11 5.237 1.079 -9.293 1.00 0.00 H new ATOM 0 HD12 LEU B 11 6.833 1.326 -10.041 1.00 0.00 H new ATOM 0 HD13 LEU B 11 5.355 1.536 -11.009 1.00 0.00 H new ATOM 0 HD21 LEU B 11 3.885 -0.877 -9.829 1.00 0.00 H new ATOM 0 HD22 LEU B 11 3.933 -0.390 -11.540 1.00 0.00 H new ATOM 0 HD23 LEU B 11 4.411 -2.038 -11.071 1.00 0.00 H new ATOM 483 N VAL B 12 5.537 -3.222 -13.268 1.00 0.00 N ATOM 484 CA VAL B 12 4.494 -4.260 -13.368 1.00 0.00 C ATOM 485 C VAL B 12 5.057 -5.630 -13.720 1.00 0.00 C ATOM 486 O VAL B 12 4.577 -6.627 -13.188 1.00 0.00 O ATOM 487 CB VAL B 12 3.358 -3.879 -14.330 1.00 0.00 C ATOM 488 CG1 VAL B 12 2.603 -2.648 -13.807 1.00 0.00 C ATOM 489 CG2 VAL B 12 3.799 -3.603 -15.769 1.00 0.00 C ATOM 0 H VAL B 12 5.556 -2.570 -14.052 1.00 0.00 H new ATOM 0 HA VAL B 12 4.066 -4.326 -12.368 1.00 0.00 H new ATOM 0 HB VAL B 12 2.715 -4.759 -14.361 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.802 -2.391 -14.500 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.179 -2.870 -12.828 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.292 -1.808 -13.722 1.00 0.00 H new ATOM 0 HG21 VAL B 12 2.929 -3.342 -16.372 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.509 -2.776 -15.780 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.273 -4.494 -16.181 1.00 0.00 H new ATOM 499 N GLU B 13 6.098 -5.708 -14.556 1.00 0.00 N ATOM 500 CA GLU B 13 6.738 -6.978 -14.917 1.00 0.00 C ATOM 501 C GLU B 13 7.433 -7.614 -13.702 1.00 0.00 C ATOM 502 O GLU B 13 7.249 -8.801 -13.429 1.00 0.00 O ATOM 503 CB GLU B 13 7.707 -6.749 -16.086 1.00 0.00 C ATOM 504 CG GLU B 13 8.322 -8.056 -16.597 1.00 0.00 C ATOM 505 CD GLU B 13 9.184 -7.811 -17.849 1.00 0.00 C ATOM 506 OE1 GLU B 13 10.392 -7.500 -17.714 1.00 0.00 O ATOM 507 OE2 GLU B 13 8.664 -7.943 -18.984 1.00 0.00 O ATOM 0 H GLU B 13 6.520 -4.893 -15.001 1.00 0.00 H new ATOM 0 HA GLU B 13 5.976 -7.686 -15.241 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.178 -6.256 -16.902 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.503 -6.075 -15.768 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.933 -8.505 -15.814 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.530 -8.767 -16.831 1.00 0.00 H new ATOM 514 N ALA B 14 8.169 -6.819 -12.919 1.00 0.00 N ATOM 515 CA ALA B 14 8.817 -7.282 -11.695 1.00 0.00 C ATOM 516 C ALA B 14 7.805 -7.684 -10.614 1.00 0.00 C ATOM 517 O ALA B 14 7.941 -8.739 -9.997 1.00 0.00 O ATOM 518 CB ALA B 14 9.722 -6.162 -11.188 1.00 0.00 C ATOM 0 H ALA B 14 8.331 -5.832 -13.120 1.00 0.00 H new ATOM 0 HA ALA B 14 9.396 -8.177 -11.920 1.00 0.00 H new ATOM 0 HB1 ALA B 14 10.219 -6.482 -10.272 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.471 -5.928 -11.945 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.123 -5.274 -10.984 1.00 0.00 H new ATOM 524 N LEU B 15 6.759 -6.875 -10.399 1.00 0.00 N ATOM 525 CA LEU B 15 5.712 -7.154 -9.427 1.00 0.00 C ATOM 526 C LEU B 15 4.938 -8.432 -9.801 1.00 0.00 C ATOM 527 O LEU B 15 4.776 -9.311 -8.960 1.00 0.00 O ATOM 528 CB LEU B 15 4.853 -5.880 -9.311 1.00 0.00 C ATOM 529 CG LEU B 15 3.625 -5.989 -8.412 1.00 0.00 C ATOM 530 CD1 LEU B 15 3.955 -6.486 -7.007 1.00 0.00 C ATOM 531 CD2 LEU B 15 2.958 -4.616 -8.284 1.00 0.00 C ATOM 0 H LEU B 15 6.621 -6.000 -10.905 1.00 0.00 H new ATOM 0 HA LEU B 15 6.115 -7.377 -8.439 1.00 0.00 H new ATOM 0 HB2 LEU B 15 5.483 -5.072 -8.938 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.525 -5.593 -10.310 1.00 0.00 H new ATOM 0 HG LEU B 15 2.962 -6.716 -8.882 1.00 0.00 H new ATOM 0 HD11 LEU B 15 3.040 -6.542 -6.417 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.408 -7.475 -7.068 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.652 -5.796 -6.531 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.081 -4.696 -7.642 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.663 -3.908 -7.849 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.654 -4.266 -9.270 1.00 0.00 H new ATOM 543 N TYR B 16 4.564 -8.610 -11.070 1.00 0.00 N ATOM 544 CA TYR B 16 3.915 -9.830 -11.577 1.00 0.00 C ATOM 545 C TYR B 16 4.811 -11.074 -11.454 1.00 0.00 C ATOM 546 O TYR B 16 4.321 -12.149 -11.102 1.00 0.00 O ATOM 547 CB TYR B 16 3.503 -9.584 -13.032 1.00 0.00 C ATOM 548 CG TYR B 16 2.693 -10.696 -13.665 1.00 0.00 C ATOM 549 CD1 TYR B 16 1.292 -10.715 -13.527 1.00 0.00 C ATOM 550 CD2 TYR B 16 3.339 -11.692 -14.422 1.00 0.00 C ATOM 551 CE1 TYR B 16 0.532 -11.724 -14.151 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.583 -12.705 -15.047 1.00 0.00 C ATOM 553 CZ TYR B 16 1.175 -12.717 -14.927 1.00 0.00 C ATOM 554 OH TYR B 16 0.428 -13.675 -15.542 1.00 0.00 O ATOM 0 H TYR B 16 4.704 -7.901 -11.790 1.00 0.00 H new ATOM 0 HA TYR B 16 3.037 -10.040 -10.966 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.924 -8.662 -13.079 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.403 -9.426 -13.627 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.798 -9.954 -12.941 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.414 -11.680 -14.524 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.542 -11.739 -14.037 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.081 -13.474 -15.619 1.00 0.00 H new ATOM 0 HH TYR B 16 1.017 -14.282 -16.037 1.00 0.00 H new ATOM 564 N LEU B 17 6.125 -10.938 -11.669 1.00 0.00 N ATOM 565 CA LEU B 17 7.096 -12.021 -11.478 1.00 0.00 C ATOM 566 C LEU B 17 7.290 -12.388 -9.992 1.00 0.00 C ATOM 567 O LEU B 17 7.485 -13.563 -9.675 1.00 0.00 O ATOM 568 CB LEU B 17 8.421 -11.606 -12.147 1.00 0.00 C ATOM 569 CG LEU B 17 9.501 -12.701 -12.198 1.00 0.00 C ATOM 570 CD1 LEU B 17 9.100 -13.883 -13.082 1.00 0.00 C ATOM 571 CD2 LEU B 17 10.799 -12.110 -12.748 1.00 0.00 C ATOM 0 H LEU B 17 6.548 -10.065 -11.983 1.00 0.00 H new ATOM 0 HA LEU B 17 6.715 -12.928 -11.948 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.209 -11.280 -13.165 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.824 -10.745 -11.614 1.00 0.00 H new ATOM 0 HG LEU B 17 9.630 -13.067 -11.180 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.898 -14.625 -13.081 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.186 -14.333 -12.695 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.930 -13.534 -14.101 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.565 -12.885 -12.785 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.626 -11.723 -13.752 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.133 -11.300 -12.100 1.00 0.00 H new ATOM 583 N VAL B 18 7.186 -11.416 -9.073 1.00 0.00 N ATOM 584 CA VAL B 18 7.247 -11.651 -7.618 1.00 0.00 C ATOM 585 C VAL B 18 5.948 -12.293 -7.115 1.00 0.00 C ATOM 586 O VAL B 18 5.992 -13.235 -6.321 1.00 0.00 O ATOM 587 CB VAL B 18 7.579 -10.350 -6.854 1.00 0.00 C ATOM 588 CG1 VAL B 18 7.366 -10.490 -5.341 1.00 0.00 C ATOM 589 CG2 VAL B 18 9.051 -9.977 -7.064 1.00 0.00 C ATOM 0 H VAL B 18 7.056 -10.435 -9.319 1.00 0.00 H new ATOM 0 HA VAL B 18 8.058 -12.353 -7.421 1.00 0.00 H new ATOM 0 HB VAL B 18 6.908 -9.586 -7.246 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.613 -9.549 -4.850 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.324 -10.740 -5.142 1.00 0.00 H new ATOM 0 HG13 VAL B 18 8.009 -11.280 -4.955 1.00 0.00 H new ATOM 0 HG21 VAL B 18 9.275 -9.059 -6.521 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.687 -10.781 -6.694 1.00 0.00 H new ATOM 0 HG23 VAL B 18 9.240 -9.826 -8.127 1.00 0.00 H new ATOM 599 N CYS B 19 4.792 -11.840 -7.612 1.00 0.00 N ATOM 600 CA CYS B 19 3.489 -12.423 -7.288 1.00 0.00 C ATOM 601 C CYS B 19 3.275 -13.804 -7.941 1.00 0.00 C ATOM 602 O CYS B 19 2.486 -14.606 -7.441 1.00 0.00 O ATOM 603 CB CYS B 19 2.390 -11.429 -7.689 1.00 0.00 C ATOM 604 SG CYS B 19 2.513 -9.796 -6.910 1.00 0.00 S ATOM 0 H CYS B 19 4.736 -11.051 -8.256 1.00 0.00 H new ATOM 0 HA CYS B 19 3.447 -12.601 -6.214 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.414 -11.301 -8.771 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.421 -11.862 -7.440 1.00 0.00 H new ATOM 609 N GLY B 20 3.989 -14.095 -9.032 1.00 0.00 N ATOM 610 CA GLY B 20 4.026 -15.383 -9.723 1.00 0.00 C ATOM 611 C GLY B 20 2.697 -15.758 -10.374 1.00 0.00 C ATOM 612 O GLY B 20 2.063 -16.744 -9.997 1.00 0.00 O ATOM 0 H GLY B 20 4.588 -13.401 -9.479 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.802 -15.355 -10.488 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.307 -16.161 -9.013 1.00 0.00 H new ATOM 616 N GLU B 21 2.257 -14.935 -11.328 1.00 0.00 N ATOM 617 CA GLU B 21 0.984 -15.056 -12.066 1.00 0.00 C ATOM 618 C GLU B 21 -0.303 -14.953 -11.215 1.00 0.00 C ATOM 619 O GLU B 21 -1.407 -15.123 -11.736 1.00 0.00 O ATOM 620 CB GLU B 21 0.970 -16.285 -13.005 1.00 0.00 C ATOM 621 CG GLU B 21 2.189 -16.421 -13.935 1.00 0.00 C ATOM 622 CD GLU B 21 3.337 -17.253 -13.320 1.00 0.00 C ATOM 623 OE1 GLU B 21 3.200 -18.495 -13.208 1.00 0.00 O ATOM 624 OE2 GLU B 21 4.405 -16.681 -12.992 1.00 0.00 O ATOM 0 H GLU B 21 2.800 -14.125 -11.626 1.00 0.00 H new ATOM 0 HA GLU B 21 0.955 -14.157 -12.682 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.898 -17.186 -12.395 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.070 -16.242 -13.618 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.874 -16.884 -14.870 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.562 -15.427 -14.182 1.00 0.00 H new ATOM 631 N ARG B 22 -0.188 -14.612 -9.919 1.00 0.00 N ATOM 632 CA ARG B 22 -1.335 -14.389 -9.010 1.00 0.00 C ATOM 633 C ARG B 22 -2.090 -13.085 -9.304 1.00 0.00 C ATOM 634 O ARG B 22 -3.269 -12.958 -8.973 1.00 0.00 O ATOM 635 CB ARG B 22 -0.807 -14.369 -7.562 1.00 0.00 C ATOM 636 CG ARG B 22 -1.892 -14.633 -6.502 1.00 0.00 C ATOM 637 CD ARG B 22 -1.598 -13.908 -5.181 1.00 0.00 C ATOM 638 NE ARG B 22 -0.299 -14.280 -4.587 1.00 0.00 N ATOM 639 CZ ARG B 22 0.181 -13.816 -3.447 1.00 0.00 C ATOM 640 NH1 ARG B 22 -0.467 -12.952 -2.720 1.00 0.00 N ATOM 641 NH2 ARG B 22 1.344 -14.217 -3.013 1.00 0.00 N ATOM 0 H ARG B 22 0.715 -14.481 -9.464 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.047 -15.200 -9.162 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.023 -15.119 -7.461 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.348 -13.400 -7.366 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -2.859 -14.308 -6.886 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -1.965 -15.705 -6.318 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -1.616 -12.832 -5.353 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.392 -14.130 -4.468 1.00 0.00 H new ATOM 0 HE ARG B 22 0.275 -14.950 -5.099 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.378 -12.610 -3.025 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.063 -12.617 -1.845 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.886 -14.891 -3.554 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.712 -13.857 -2.132 1.00 0.00 H new ATOM 655 N GLY B 23 -1.406 -12.121 -9.917 1.00 0.00 N ATOM 656 CA GLY B 23 -1.881 -10.747 -10.080 1.00 0.00 C ATOM 657 C GLY B 23 -1.544 -9.856 -8.875 1.00 0.00 C ATOM 658 O GLY B 23 -1.095 -10.318 -7.823 1.00 0.00 O ATOM 0 H GLY B 23 -0.484 -12.277 -10.324 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.438 -10.318 -10.979 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.961 -10.756 -10.230 1.00 0.00 H new ATOM 662 N PHE B 24 -1.747 -8.555 -9.063 1.00 0.00 N ATOM 663 CA PHE B 24 -1.337 -7.480 -8.157 1.00 0.00 C ATOM 664 C PHE B 24 -2.286 -6.265 -8.203 1.00 0.00 C ATOM 665 O PHE B 24 -3.121 -6.138 -9.103 1.00 0.00 O ATOM 666 CB PHE B 24 0.102 -7.068 -8.516 1.00 0.00 C ATOM 667 CG PHE B 24 0.274 -6.490 -9.911 1.00 0.00 C ATOM 668 CD1 PHE B 24 0.565 -7.343 -10.996 1.00 0.00 C ATOM 669 CD2 PHE B 24 0.131 -5.104 -10.131 1.00 0.00 C ATOM 670 CE1 PHE B 24 0.672 -6.817 -12.296 1.00 0.00 C ATOM 671 CE2 PHE B 24 0.260 -4.580 -11.429 1.00 0.00 C ATOM 672 CZ PHE B 24 0.504 -5.441 -12.512 1.00 0.00 C ATOM 0 H PHE B 24 -2.225 -8.202 -9.892 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.383 -7.853 -7.134 1.00 0.00 H new ATOM 0 HB2 PHE B 24 0.446 -6.332 -7.789 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.749 -7.940 -8.418 1.00 0.00 H new ATOM 0 HD1 PHE B 24 0.706 -8.401 -10.828 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.078 -4.445 -9.301 1.00 0.00 H new ATOM 0 HE1 PHE B 24 0.883 -7.472 -13.128 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.172 -3.516 -11.594 1.00 0.00 H new ATOM 0 HZ PHE B 24 0.562 -5.042 -13.514 1.00 0.00 H new