USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 296 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 12 SER OG : rot 180:sc= 0.664 USER MOD Set 1.2: B 3 ASN : amide:sc= 0.731 K(o=1.4,f=-2.1!) USER MOD Single : A 5 GLN : amide:sc= 0.906 K(o=0.91,f=-0.42) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00175 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.529 K(o=0.53,f=-5.5!) USER MOD Single : A 18 ASN : amide:sc= 0.0872 X(o=0.087,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc=-0.000158 K(o=-0.00016,f=-0.75) USER MOD Single : B 5 HIS : no HE2:sc= -0.203 K(o=-0.2,f=-2.4!) USER MOD Single : B 9 SER OG : rot 180:sc=0.000607 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 29 N VAL A 3 -1.870 7.603 -5.972 1.00 0.00 N ATOM 30 CA VAL A 3 -1.345 8.207 -7.222 1.00 0.00 C ATOM 31 C VAL A 3 -0.524 9.475 -6.913 1.00 0.00 C ATOM 32 O VAL A 3 0.502 9.716 -7.544 1.00 0.00 O ATOM 33 CB VAL A 3 -2.464 8.590 -8.224 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.906 9.013 -9.591 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.453 7.445 -8.466 1.00 0.00 C ATOM 0 HA VAL A 3 -0.718 7.442 -7.680 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.977 9.429 -7.755 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.730 9.271 -10.256 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.255 9.879 -9.466 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.336 8.190 -10.022 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.216 7.767 -9.175 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.921 6.584 -8.871 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.927 7.168 -7.524 1.00 0.00 H new ATOM 45 N GLU A 4 -0.946 10.263 -5.917 1.00 0.00 N ATOM 46 CA GLU A 4 -0.283 11.516 -5.534 1.00 0.00 C ATOM 47 C GLU A 4 1.069 11.286 -4.836 1.00 0.00 C ATOM 48 O GLU A 4 1.870 12.219 -4.739 1.00 0.00 O ATOM 49 CB GLU A 4 -1.199 12.353 -4.623 1.00 0.00 C ATOM 50 CG GLU A 4 -2.571 12.679 -5.236 1.00 0.00 C ATOM 51 CD GLU A 4 -3.435 13.487 -4.259 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.897 12.926 -3.236 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.665 14.695 -4.497 1.00 0.00 O ATOM 0 H GLU A 4 -1.765 10.047 -5.349 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.085 12.057 -6.459 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.350 11.816 -3.687 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.693 13.286 -4.377 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.436 13.243 -6.159 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.084 11.754 -5.500 1.00 0.00 H new ATOM 60 N GLN A 5 1.357 10.054 -4.402 1.00 0.00 N ATOM 61 CA GLN A 5 2.726 9.600 -4.205 1.00 0.00 C ATOM 62 C GLN A 5 3.250 9.078 -5.543 1.00 0.00 C ATOM 63 O GLN A 5 3.987 9.796 -6.209 1.00 0.00 O ATOM 64 CB GLN A 5 2.813 8.568 -3.061 1.00 0.00 C ATOM 65 CG GLN A 5 4.246 8.057 -2.803 1.00 0.00 C ATOM 66 CD GLN A 5 5.238 9.141 -2.358 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.885 10.162 -1.779 1.00 0.00 O ATOM 68 NE2 GLN A 5 6.519 8.979 -2.608 1.00 0.00 N ATOM 0 H GLN A 5 0.650 9.353 -4.181 1.00 0.00 H new ATOM 0 HA GLN A 5 3.365 10.424 -3.887 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.425 9.017 -2.147 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.170 7.720 -3.297 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.209 7.280 -2.039 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.621 7.591 -3.714 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.843 8.139 -3.088 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.189 9.693 -2.321 1.00 0.00 H new ATOM 77 N CYS A 6 2.861 7.863 -5.947 1.00 0.00 N ATOM 78 CA CYS A 6 3.557 7.039 -6.949 1.00 0.00 C ATOM 79 C CYS A 6 3.791 7.703 -8.315 1.00 0.00 C ATOM 80 O CYS A 6 4.729 7.337 -9.026 1.00 0.00 O ATOM 81 CB CYS A 6 2.746 5.751 -7.147 1.00 0.00 C ATOM 82 SG CYS A 6 2.811 4.528 -5.812 1.00 0.00 S ATOM 0 H CYS A 6 2.027 7.409 -5.575 1.00 0.00 H new ATOM 0 HA CYS A 6 4.556 6.859 -6.552 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.703 6.027 -7.303 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.090 5.271 -8.064 1.00 0.00 H new ATOM 87 N CYS A 7 2.944 8.657 -8.708 1.00 0.00 N ATOM 88 CA CYS A 7 3.011 9.326 -10.015 1.00 0.00 C ATOM 89 C CYS A 7 3.883 10.597 -9.985 1.00 0.00 C ATOM 90 O CYS A 7 4.407 11.013 -11.025 1.00 0.00 O ATOM 91 CB CYS A 7 1.576 9.637 -10.449 1.00 0.00 C ATOM 92 SG CYS A 7 1.322 10.065 -12.192 1.00 0.00 S ATOM 0 H CYS A 7 2.181 8.993 -8.121 1.00 0.00 H new ATOM 0 HA CYS A 7 3.492 8.666 -10.736 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.956 8.770 -10.219 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.209 10.463 -9.840 1.00 0.00 H new ATOM 97 N THR A 8 4.055 11.198 -8.797 1.00 0.00 N ATOM 98 CA THR A 8 4.758 12.473 -8.546 1.00 0.00 C ATOM 99 C THR A 8 6.112 12.263 -7.868 1.00 0.00 C ATOM 100 O THR A 8 7.035 13.047 -8.075 1.00 0.00 O ATOM 101 CB THR A 8 3.850 13.369 -7.686 1.00 0.00 C ATOM 102 OG1 THR A 8 2.587 13.474 -8.317 1.00 0.00 O ATOM 103 CG2 THR A 8 4.385 14.791 -7.514 1.00 0.00 C ATOM 0 H THR A 8 3.689 10.788 -7.938 1.00 0.00 H new ATOM 0 HA THR A 8 4.965 12.953 -9.502 1.00 0.00 H new ATOM 0 HB THR A 8 3.797 12.904 -6.702 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.998 14.042 -7.777 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.695 15.367 -6.897 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.362 14.756 -7.031 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.480 15.265 -8.491 1.00 0.00 H new ATOM 111 N SER A 9 6.260 11.189 -7.098 1.00 0.00 N ATOM 112 CA SER A 9 7.510 10.726 -6.496 1.00 0.00 C ATOM 113 C SER A 9 7.516 9.187 -6.388 1.00 0.00 C ATOM 114 O SER A 9 6.507 8.512 -6.612 1.00 0.00 O ATOM 115 CB SER A 9 7.722 11.402 -5.137 1.00 0.00 C ATOM 116 OG SER A 9 9.030 11.143 -4.632 1.00 0.00 O ATOM 0 H SER A 9 5.471 10.586 -6.864 1.00 0.00 H new ATOM 0 HA SER A 9 8.346 11.008 -7.136 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.573 12.477 -5.235 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.977 11.041 -4.428 1.00 0.00 H new ATOM 0 HG SER A 9 9.140 11.587 -3.765 1.00 0.00 H new ATOM 122 N ILE A 10 8.667 8.595 -6.082 1.00 0.00 N ATOM 123 CA ILE A 10 8.877 7.138 -6.139 1.00 0.00 C ATOM 124 C ILE A 10 8.093 6.361 -5.067 1.00 0.00 C ATOM 125 O ILE A 10 7.858 6.853 -3.959 1.00 0.00 O ATOM 126 CB ILE A 10 10.385 6.802 -6.115 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.104 7.417 -4.887 1.00 0.00 C ATOM 128 CG2 ILE A 10 11.023 7.236 -7.448 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.576 7.011 -4.737 1.00 0.00 C ATOM 0 H ILE A 10 9.494 9.113 -5.783 1.00 0.00 H new ATOM 0 HA ILE A 10 8.467 6.800 -7.091 1.00 0.00 H new ATOM 0 HB ILE A 10 10.503 5.724 -6.008 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.046 8.503 -4.955 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.567 7.125 -3.985 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.087 7.001 -7.436 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.544 6.705 -8.271 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.890 8.309 -7.582 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.997 7.488 -3.852 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.646 5.928 -4.633 1.00 0.00 H new ATOM 0 HD13 ILE A 10 13.133 7.328 -5.619 1.00 0.00 H new ATOM 141 N CYS A 11 7.721 5.119 -5.383 1.00 0.00 N ATOM 142 CA CYS A 11 7.072 4.178 -4.460 1.00 0.00 C ATOM 143 C CYS A 11 7.464 2.717 -4.743 1.00 0.00 C ATOM 144 O CYS A 11 7.997 2.396 -5.808 1.00 0.00 O ATOM 145 CB CYS A 11 5.551 4.380 -4.489 1.00 0.00 C ATOM 146 SG CYS A 11 4.689 3.743 -5.959 1.00 0.00 S ATOM 0 H CYS A 11 7.866 4.726 -6.313 1.00 0.00 H new ATOM 0 HA CYS A 11 7.429 4.393 -3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.124 3.903 -3.607 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.345 5.447 -4.405 1.00 0.00 H new ATOM 151 N SER A 12 7.224 1.832 -3.781 1.00 0.00 N ATOM 152 CA SER A 12 7.697 0.436 -3.806 1.00 0.00 C ATOM 153 C SER A 12 6.554 -0.588 -3.757 1.00 0.00 C ATOM 154 O SER A 12 5.499 -0.329 -3.181 1.00 0.00 O ATOM 155 CB SER A 12 8.646 0.180 -2.625 1.00 0.00 C ATOM 156 OG SER A 12 9.776 1.040 -2.668 1.00 0.00 O ATOM 0 H SER A 12 6.687 2.060 -2.944 1.00 0.00 H new ATOM 0 HA SER A 12 8.217 0.304 -4.755 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.110 0.329 -1.688 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.977 -0.858 -2.642 1.00 0.00 H new ATOM 0 HG SER A 12 10.359 0.853 -1.903 1.00 0.00 H new ATOM 162 N LEU A 13 6.785 -1.804 -4.272 1.00 0.00 N ATOM 163 CA LEU A 13 5.799 -2.895 -4.240 1.00 0.00 C ATOM 164 C LEU A 13 5.418 -3.290 -2.803 1.00 0.00 C ATOM 165 O LEU A 13 4.263 -3.596 -2.516 1.00 0.00 O ATOM 166 CB LEU A 13 6.360 -4.107 -5.005 1.00 0.00 C ATOM 167 CG LEU A 13 6.722 -3.875 -6.491 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.085 -5.220 -7.133 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.615 -3.203 -7.314 1.00 0.00 C ATOM 0 H LEU A 13 7.663 -2.060 -4.724 1.00 0.00 H new ATOM 0 HA LEU A 13 4.886 -2.544 -4.722 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.253 -4.455 -4.486 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.627 -4.912 -4.954 1.00 0.00 H new ATOM 0 HG LEU A 13 7.565 -3.184 -6.498 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.342 -5.065 -8.181 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.938 -5.654 -6.611 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.234 -5.898 -7.064 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.952 -3.078 -8.343 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.721 -3.826 -7.298 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.385 -2.227 -6.886 1.00 0.00 H new ATOM 181 N TYR A 14 6.371 -3.197 -1.870 1.00 0.00 N ATOM 182 CA TYR A 14 6.137 -3.384 -0.435 1.00 0.00 C ATOM 183 C TYR A 14 5.166 -2.348 0.171 1.00 0.00 C ATOM 184 O TYR A 14 4.476 -2.643 1.144 1.00 0.00 O ATOM 185 CB TYR A 14 7.498 -3.332 0.272 1.00 0.00 C ATOM 186 CG TYR A 14 7.441 -3.581 1.770 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.236 -4.883 2.261 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.574 -2.507 2.675 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.159 -5.114 3.646 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.497 -2.735 4.061 1.00 0.00 C ATOM 191 CZ TYR A 14 7.285 -4.039 4.555 1.00 0.00 C ATOM 192 OH TYR A 14 7.210 -4.247 5.899 1.00 0.00 O ATOM 0 H TYR A 14 7.343 -2.986 -2.095 1.00 0.00 H new ATOM 0 HA TYR A 14 5.653 -4.350 -0.289 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.157 -4.072 -0.182 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.947 -2.355 0.096 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.137 -5.709 1.572 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.736 -1.506 2.302 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.003 -6.116 4.016 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.601 -1.909 4.749 1.00 0.00 H new ATOM 0 HH TYR A 14 7.320 -3.394 6.369 1.00 0.00 H new ATOM 202 N GLN A 15 5.082 -1.152 -0.418 1.00 0.00 N ATOM 203 CA GLN A 15 4.098 -0.125 -0.059 1.00 0.00 C ATOM 204 C GLN A 15 2.752 -0.419 -0.727 1.00 0.00 C ATOM 205 O GLN A 15 1.724 -0.313 -0.063 1.00 0.00 O ATOM 206 CB GLN A 15 4.612 1.274 -0.444 1.00 0.00 C ATOM 207 CG GLN A 15 5.891 1.675 0.309 1.00 0.00 C ATOM 208 CD GLN A 15 6.447 3.010 -0.180 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.587 3.245 -1.373 1.00 0.00 O ATOM 210 NE2 GLN A 15 6.783 3.933 0.699 1.00 0.00 N ATOM 0 H GLN A 15 5.707 -0.864 -1.171 1.00 0.00 H new ATOM 0 HA GLN A 15 3.952 -0.144 1.021 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.805 1.301 -1.516 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.833 2.009 -0.242 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.678 1.740 1.376 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.646 0.899 0.181 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.672 3.752 1.697 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.154 4.829 0.382 1.00 0.00 H new ATOM 219 N LEU A 16 2.739 -0.860 -1.997 1.00 0.00 N ATOM 220 CA LEU A 16 1.514 -1.289 -2.690 1.00 0.00 C ATOM 221 C LEU A 16 0.791 -2.433 -1.955 1.00 0.00 C ATOM 222 O LEU A 16 -0.439 -2.463 -1.942 1.00 0.00 O ATOM 223 CB LEU A 16 1.828 -1.702 -4.141 1.00 0.00 C ATOM 224 CG LEU A 16 2.431 -0.620 -5.060 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.467 -1.160 -6.496 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.662 0.705 -5.038 1.00 0.00 C ATOM 0 H LEU A 16 3.579 -0.929 -2.571 1.00 0.00 H new ATOM 0 HA LEU A 16 0.839 -0.433 -2.698 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.518 -2.545 -4.112 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.906 -2.060 -4.599 1.00 0.00 H new ATOM 0 HG LEU A 16 3.431 -0.403 -4.685 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.891 -0.405 -7.158 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.081 -2.060 -6.531 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.454 -1.399 -6.820 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.144 1.417 -5.708 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.636 0.536 -5.366 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.657 1.106 -4.025 1.00 0.00 H new ATOM 238 N GLU A 17 1.537 -3.328 -1.294 1.00 0.00 N ATOM 239 CA GLU A 17 1.009 -4.431 -0.481 1.00 0.00 C ATOM 240 C GLU A 17 0.054 -3.954 0.637 1.00 0.00 C ATOM 241 O GLU A 17 -0.943 -4.622 0.915 1.00 0.00 O ATOM 242 CB GLU A 17 2.193 -5.232 0.090 1.00 0.00 C ATOM 243 CG GLU A 17 1.834 -6.636 0.607 1.00 0.00 C ATOM 244 CD GLU A 17 1.156 -6.666 1.988 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.663 -6.027 2.941 1.00 0.00 O ATOM 246 OE2 GLU A 17 0.149 -7.398 2.140 1.00 0.00 O ATOM 0 H GLU A 17 2.557 -3.303 -1.311 1.00 0.00 H new ATOM 0 HA GLU A 17 0.403 -5.071 -1.122 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.954 -5.329 -0.684 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.638 -4.663 0.906 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.174 -7.115 -0.116 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.744 -7.234 0.653 1.00 0.00 H new ATOM 253 N ASN A 18 0.294 -2.783 1.239 1.00 0.00 N ATOM 254 CA ASN A 18 -0.606 -2.196 2.243 1.00 0.00 C ATOM 255 C ASN A 18 -1.994 -1.859 1.658 1.00 0.00 C ATOM 256 O ASN A 18 -3.022 -1.993 2.328 1.00 0.00 O ATOM 257 CB ASN A 18 0.076 -0.944 2.821 1.00 0.00 C ATOM 258 CG ASN A 18 -0.788 -0.246 3.868 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.931 -0.706 4.996 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.393 0.875 3.517 1.00 0.00 N ATOM 0 H ASN A 18 1.118 -2.214 1.045 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.786 -2.925 3.033 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.029 -1.226 3.269 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.297 -0.247 2.012 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.985 1.366 4.187 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.268 1.249 2.576 1.00 0.00 H new ATOM 267 N TYR A 19 -2.038 -1.450 0.387 1.00 0.00 N ATOM 268 CA TYR A 19 -3.242 -1.046 -0.343 1.00 0.00 C ATOM 269 C TYR A 19 -3.963 -2.213 -1.046 1.00 0.00 C ATOM 270 O TYR A 19 -5.008 -2.013 -1.668 1.00 0.00 O ATOM 271 CB TYR A 19 -2.854 0.091 -1.291 1.00 0.00 C ATOM 272 CG TYR A 19 -2.288 1.281 -0.538 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.129 2.084 0.257 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.901 1.528 -0.549 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.587 3.116 1.047 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.350 2.549 0.249 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.194 3.347 1.051 1.00 0.00 C ATOM 278 OH TYR A 19 -0.676 4.333 1.837 1.00 0.00 O ATOM 0 H TYR A 19 -1.197 -1.389 -0.187 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.989 -0.690 0.366 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.117 -0.269 -2.009 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.729 0.404 -1.861 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.194 1.907 0.261 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.255 0.930 -1.174 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.238 3.732 1.651 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.716 2.721 0.247 1.00 0.00 H new ATOM 0 HH TYR A 19 0.297 4.362 1.726 1.00 0.00 H new ATOM 288 N CYS A 20 -3.462 -3.443 -0.889 1.00 0.00 N ATOM 289 CA CYS A 20 -4.121 -4.701 -1.263 1.00 0.00 C ATOM 290 C CYS A 20 -5.226 -5.122 -0.272 1.00 0.00 C ATOM 291 O CYS A 20 -5.176 -6.205 0.324 1.00 0.00 O ATOM 292 CB CYS A 20 -3.073 -5.805 -1.398 1.00 0.00 C ATOM 293 SG CYS A 20 -1.778 -5.551 -2.627 1.00 0.00 S ATOM 0 H CYS A 20 -2.541 -3.597 -0.478 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.616 -4.537 -2.220 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.597 -5.943 -0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.589 -6.736 -1.635 1.00 0.00 H new ATOM 352 N ASN B 3 11.328 -0.595 -6.676 1.00 0.00 N ATOM 353 CA ASN B 3 10.911 0.795 -6.480 1.00 0.00 C ATOM 354 C ASN B 3 10.886 1.551 -7.821 1.00 0.00 C ATOM 355 O ASN B 3 11.796 1.398 -8.641 1.00 0.00 O ATOM 356 CB ASN B 3 11.887 1.445 -5.496 1.00 0.00 C ATOM 357 CG ASN B 3 11.602 2.923 -5.279 1.00 0.00 C ATOM 358 OD1 ASN B 3 12.102 3.770 -6.005 1.00 0.00 O ATOM 359 ND2 ASN B 3 10.783 3.262 -4.304 1.00 0.00 N ATOM 0 HA ASN B 3 9.899 0.832 -6.076 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.834 0.924 -4.540 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.905 1.326 -5.867 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.557 4.244 -4.146 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.375 2.542 -3.708 1.00 0.00 H new ATOM 366 N GLN B 4 9.842 2.348 -8.051 1.00 0.00 N ATOM 367 CA GLN B 4 9.510 2.940 -9.356 1.00 0.00 C ATOM 368 C GLN B 4 8.659 4.218 -9.215 1.00 0.00 C ATOM 369 O GLN B 4 8.072 4.487 -8.170 1.00 0.00 O ATOM 370 CB GLN B 4 8.715 1.909 -10.199 1.00 0.00 C ATOM 371 CG GLN B 4 9.491 0.678 -10.703 1.00 0.00 C ATOM 372 CD GLN B 4 10.651 0.994 -11.656 1.00 0.00 C ATOM 373 OE1 GLN B 4 10.852 2.112 -12.119 1.00 0.00 O ATOM 374 NE2 GLN B 4 11.458 0.012 -12.006 1.00 0.00 N ATOM 0 H GLN B 4 9.183 2.609 -7.317 1.00 0.00 H new ATOM 0 HA GLN B 4 10.448 3.207 -9.843 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.873 1.559 -9.602 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.299 2.426 -11.064 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.884 0.136 -9.842 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.795 0.010 -11.210 1.00 0.00 H new ATOM 0 HE21 GLN B 4 11.311 -0.926 -11.634 1.00 0.00 H new ATOM 0 HE22 GLN B 4 12.230 0.191 -12.649 1.00 0.00 H new ATOM 383 N HIS B 5 8.524 4.970 -10.310 1.00 0.00 N ATOM 384 CA HIS B 5 7.335 5.791 -10.566 1.00 0.00 C ATOM 385 C HIS B 5 6.248 4.922 -11.229 1.00 0.00 C ATOM 386 O HIS B 5 6.542 4.134 -12.135 1.00 0.00 O ATOM 387 CB HIS B 5 7.689 6.969 -11.489 1.00 0.00 C ATOM 388 CG HIS B 5 8.379 8.123 -10.807 1.00 0.00 C ATOM 389 ND1 HIS B 5 9.462 8.830 -11.278 1.00 0.00 N ATOM 390 CD2 HIS B 5 7.941 8.765 -9.682 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.674 9.866 -10.447 1.00 0.00 C ATOM 392 NE2 HIS B 5 8.771 9.868 -9.451 1.00 0.00 N ATOM 0 H HIS B 5 9.232 5.028 -11.042 1.00 0.00 H new ATOM 0 HA HIS B 5 6.964 6.186 -9.620 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.330 6.604 -12.291 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.774 7.335 -11.954 1.00 0.00 H new ATOM 0 HD1 HIS B 5 10.008 8.607 -12.111 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.098 8.471 -9.075 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.461 10.596 -10.564 1.00 0.00 H new ATOM 400 N LEU B 6 4.991 5.090 -10.813 1.00 0.00 N ATOM 401 CA LEU B 6 3.844 4.293 -11.256 1.00 0.00 C ATOM 402 C LEU B 6 2.593 5.176 -11.293 1.00 0.00 C ATOM 403 O LEU B 6 2.339 5.943 -10.365 1.00 0.00 O ATOM 404 CB LEU B 6 3.635 3.110 -10.282 1.00 0.00 C ATOM 405 CG LEU B 6 4.657 1.958 -10.374 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.418 0.981 -9.217 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.547 1.204 -11.711 1.00 0.00 C ATOM 0 H LEU B 6 4.735 5.808 -10.136 1.00 0.00 H new ATOM 0 HA LEU B 6 4.030 3.901 -12.256 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.649 3.499 -9.264 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.640 2.699 -10.452 1.00 0.00 H new ATOM 0 HG LEU B 6 5.658 2.386 -10.313 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.137 0.164 -9.276 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.540 1.504 -8.268 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.407 0.580 -9.283 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.283 0.400 -11.737 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.546 0.783 -11.810 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.733 1.894 -12.534 1.00 0.00 H new ATOM 419 N CYS B 7 1.784 5.063 -12.348 1.00 0.00 N ATOM 420 CA CYS B 7 0.600 5.902 -12.553 1.00 0.00 C ATOM 421 C CYS B 7 -0.439 5.199 -13.428 1.00 0.00 C ATOM 422 O CYS B 7 -0.102 4.322 -14.226 1.00 0.00 O ATOM 423 CB CYS B 7 1.048 7.236 -13.161 1.00 0.00 C ATOM 424 SG CYS B 7 -0.016 8.662 -12.829 1.00 0.00 S ATOM 0 H CYS B 7 1.933 4.381 -13.091 1.00 0.00 H new ATOM 0 HA CYS B 7 0.114 6.089 -11.596 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.049 7.462 -12.792 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.127 7.111 -14.241 1.00 0.00 H new ATOM 429 N GLY B 8 -1.707 5.572 -13.245 1.00 0.00 N ATOM 430 CA GLY B 8 -2.855 5.079 -14.019 1.00 0.00 C ATOM 431 C GLY B 8 -2.889 3.558 -14.170 1.00 0.00 C ATOM 432 O GLY B 8 -2.839 2.811 -13.191 1.00 0.00 O ATOM 0 H GLY B 8 -1.975 6.248 -12.530 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.775 5.408 -13.536 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.835 5.533 -15.010 1.00 0.00 H new ATOM 436 N SER B 9 -2.951 3.097 -15.415 1.00 0.00 N ATOM 437 CA SER B 9 -2.978 1.679 -15.787 1.00 0.00 C ATOM 438 C SER B 9 -1.731 0.907 -15.323 1.00 0.00 C ATOM 439 O SER B 9 -1.845 -0.246 -14.916 1.00 0.00 O ATOM 440 CB SER B 9 -3.144 1.562 -17.310 1.00 0.00 C ATOM 441 OG SER B 9 -2.190 2.361 -18.003 1.00 0.00 O ATOM 0 H SER B 9 -2.985 3.718 -16.223 1.00 0.00 H new ATOM 0 HA SER B 9 -3.825 1.222 -15.275 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.034 0.520 -17.610 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.151 1.870 -17.592 1.00 0.00 H new ATOM 0 HG SER B 9 -2.321 2.263 -18.969 1.00 0.00 H new ATOM 447 N HIS B 10 -0.552 1.537 -15.298 1.00 0.00 N ATOM 448 CA HIS B 10 0.679 0.903 -14.811 1.00 0.00 C ATOM 449 C HIS B 10 0.643 0.693 -13.284 1.00 0.00 C ATOM 450 O HIS B 10 1.037 -0.369 -12.801 1.00 0.00 O ATOM 451 CB HIS B 10 1.891 1.747 -15.228 1.00 0.00 C ATOM 452 CG HIS B 10 2.053 1.885 -16.720 1.00 0.00 C ATOM 453 ND1 HIS B 10 2.559 0.933 -17.577 1.00 0.00 N ATOM 454 CD2 HIS B 10 1.728 2.976 -17.481 1.00 0.00 C ATOM 455 CE1 HIS B 10 2.538 1.439 -18.823 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.038 2.690 -18.818 1.00 0.00 N ATOM 0 H HIS B 10 -0.423 2.498 -15.614 1.00 0.00 H new ATOM 0 HA HIS B 10 0.763 -0.085 -15.263 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.798 2.740 -14.789 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.794 1.298 -14.814 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.305 3.899 -17.114 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.875 0.915 -19.705 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.911 3.304 -19.623 1.00 0.00 H new ATOM 464 N LEU B 11 0.103 1.655 -12.521 1.00 0.00 N ATOM 465 CA LEU B 11 -0.129 1.506 -11.076 1.00 0.00 C ATOM 466 C LEU B 11 -1.187 0.433 -10.801 1.00 0.00 C ATOM 467 O LEU B 11 -0.974 -0.422 -9.944 1.00 0.00 O ATOM 468 CB LEU B 11 -0.512 2.870 -10.472 1.00 0.00 C ATOM 469 CG LEU B 11 -0.775 2.846 -8.954 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.464 2.451 -8.134 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.256 4.234 -8.517 1.00 0.00 C ATOM 0 H LEU B 11 -0.186 2.561 -12.890 1.00 0.00 H new ATOM 0 HA LEU B 11 0.789 1.170 -10.594 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.287 3.582 -10.678 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.405 3.239 -10.977 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.533 2.086 -8.763 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.214 2.453 -7.073 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.792 1.454 -8.428 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.266 3.166 -8.319 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.446 4.232 -7.444 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.490 4.974 -8.748 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.174 4.485 -9.048 1.00 0.00 H new ATOM 483 N VAL B 12 -2.297 0.446 -11.544 1.00 0.00 N ATOM 484 CA VAL B 12 -3.369 -0.567 -11.453 1.00 0.00 C ATOM 485 C VAL B 12 -2.847 -1.980 -11.760 1.00 0.00 C ATOM 486 O VAL B 12 -3.214 -2.927 -11.066 1.00 0.00 O ATOM 487 CB VAL B 12 -4.560 -0.174 -12.362 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.544 -1.319 -12.646 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.342 0.989 -11.727 1.00 0.00 C ATOM 0 H VAL B 12 -2.485 1.169 -12.238 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.728 -0.591 -10.424 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.115 0.111 -13.316 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.347 -0.958 -13.289 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.019 -2.135 -13.144 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.965 -1.678 -11.707 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.178 1.260 -12.372 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.720 0.683 -10.751 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.682 1.849 -11.607 1.00 0.00 H new ATOM 499 N GLU B 13 -1.957 -2.126 -12.748 1.00 0.00 N ATOM 500 CA GLU B 13 -1.301 -3.397 -13.077 1.00 0.00 C ATOM 501 C GLU B 13 -0.338 -3.841 -11.965 1.00 0.00 C ATOM 502 O GLU B 13 -0.387 -4.990 -11.531 1.00 0.00 O ATOM 503 CB GLU B 13 -0.566 -3.259 -14.418 1.00 0.00 C ATOM 504 CG GLU B 13 0.010 -4.587 -14.920 1.00 0.00 C ATOM 505 CD GLU B 13 0.579 -4.437 -16.339 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.711 -3.917 -16.489 1.00 0.00 O ATOM 507 OE2 GLU B 13 -0.097 -4.843 -17.313 1.00 0.00 O ATOM 0 H GLU B 13 -1.668 -1.355 -13.350 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.064 -4.170 -13.163 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.254 -2.861 -15.164 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.242 -2.535 -14.311 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.794 -4.927 -14.244 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.768 -5.350 -14.915 1.00 0.00 H new ATOM 514 N ALA B 14 0.504 -2.930 -11.466 1.00 0.00 N ATOM 515 CA ALA B 14 1.442 -3.217 -10.380 1.00 0.00 C ATOM 516 C ALA B 14 0.711 -3.667 -9.105 1.00 0.00 C ATOM 517 O ALA B 14 1.072 -4.688 -8.516 1.00 0.00 O ATOM 518 CB ALA B 14 2.317 -1.982 -10.137 1.00 0.00 C ATOM 0 H ALA B 14 0.553 -1.970 -11.807 1.00 0.00 H new ATOM 0 HA ALA B 14 2.083 -4.050 -10.669 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.019 -2.187 -9.329 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.869 -1.743 -11.046 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.685 -1.137 -9.863 1.00 0.00 H new ATOM 524 N LEU B 15 -0.356 -2.957 -8.715 1.00 0.00 N ATOM 525 CA LEU B 15 -1.260 -3.359 -7.633 1.00 0.00 C ATOM 526 C LEU B 15 -1.802 -4.766 -7.891 1.00 0.00 C ATOM 527 O LEU B 15 -1.516 -5.663 -7.107 1.00 0.00 O ATOM 528 CB LEU B 15 -2.404 -2.339 -7.500 1.00 0.00 C ATOM 529 CG LEU B 15 -1.989 -1.029 -6.803 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.004 0.068 -7.121 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.899 -1.204 -5.277 1.00 0.00 C ATOM 0 H LEU B 15 -0.618 -2.073 -9.151 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.708 -3.379 -6.693 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.788 -2.106 -8.493 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.221 -2.794 -6.941 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.003 -0.752 -7.176 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.707 0.993 -6.626 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.041 0.228 -8.199 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.989 -0.234 -6.765 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.604 -0.260 -4.819 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.871 -1.508 -4.888 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.159 -1.968 -5.041 1.00 0.00 H new ATOM 543 N TYR B 16 -2.494 -5.009 -9.009 1.00 0.00 N ATOM 544 CA TYR B 16 -3.059 -6.326 -9.331 1.00 0.00 C ATOM 545 C TYR B 16 -2.027 -7.470 -9.240 1.00 0.00 C ATOM 546 O TYR B 16 -2.338 -8.544 -8.724 1.00 0.00 O ATOM 547 CB TYR B 16 -3.684 -6.275 -10.732 1.00 0.00 C ATOM 548 CG TYR B 16 -4.213 -7.613 -11.210 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.334 -8.194 -10.586 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.538 -8.310 -12.233 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.785 -9.465 -10.985 1.00 0.00 C ATOM 552 CE2 TYR B 16 -3.986 -9.583 -12.636 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.113 -10.165 -12.011 1.00 0.00 C ATOM 554 OH TYR B 16 -5.550 -11.400 -12.391 1.00 0.00 O ATOM 0 H TYR B 16 -2.679 -4.299 -9.717 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.820 -6.548 -8.583 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.499 -5.551 -10.731 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.938 -5.915 -11.440 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.848 -7.662 -9.799 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.676 -7.867 -12.709 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.647 -9.906 -10.506 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.469 -10.114 -13.422 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.978 -11.743 -13.109 1.00 0.00 H new ATOM 564 N LEU B 17 -0.784 -7.229 -9.671 1.00 0.00 N ATOM 565 CA LEU B 17 0.317 -8.202 -9.604 1.00 0.00 C ATOM 566 C LEU B 17 0.859 -8.433 -8.184 1.00 0.00 C ATOM 567 O LEU B 17 1.261 -9.556 -7.873 1.00 0.00 O ATOM 568 CB LEU B 17 1.443 -7.767 -10.565 1.00 0.00 C ATOM 569 CG LEU B 17 1.098 -7.892 -12.064 1.00 0.00 C ATOM 570 CD1 LEU B 17 2.201 -7.214 -12.888 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.949 -9.354 -12.509 1.00 0.00 C ATOM 0 H LEU B 17 -0.508 -6.338 -10.084 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.088 -9.165 -9.914 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.703 -6.730 -10.352 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.329 -8.367 -10.359 1.00 0.00 H new ATOM 0 HG LEU B 17 0.137 -7.404 -12.228 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.966 -7.297 -13.949 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.266 -6.161 -12.612 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.156 -7.701 -12.689 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.706 -9.388 -13.571 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.885 -9.885 -12.333 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.150 -9.828 -11.939 1.00 0.00 H new ATOM 583 N VAL B 18 0.842 -7.418 -7.315 1.00 0.00 N ATOM 584 CA VAL B 18 1.222 -7.544 -5.891 1.00 0.00 C ATOM 585 C VAL B 18 0.092 -8.183 -5.065 1.00 0.00 C ATOM 586 O VAL B 18 0.351 -8.990 -4.172 1.00 0.00 O ATOM 587 CB VAL B 18 1.629 -6.168 -5.298 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.840 -6.185 -3.772 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.951 -5.688 -5.924 1.00 0.00 C ATOM 0 H VAL B 18 0.562 -6.473 -7.576 1.00 0.00 H new ATOM 0 HA VAL B 18 2.088 -8.204 -5.839 1.00 0.00 H new ATOM 0 HB VAL B 18 0.796 -5.503 -5.527 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.122 -5.188 -3.433 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.916 -6.488 -3.280 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.632 -6.891 -3.522 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.225 -4.722 -5.500 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.737 -6.413 -5.714 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.828 -5.589 -7.002 1.00 0.00 H new ATOM 599 N CYS B 19 -1.166 -7.843 -5.369 1.00 0.00 N ATOM 600 CA CYS B 19 -2.343 -8.197 -4.570 1.00 0.00 C ATOM 601 C CYS B 19 -2.984 -9.537 -4.951 1.00 0.00 C ATOM 602 O CYS B 19 -3.550 -10.216 -4.090 1.00 0.00 O ATOM 603 CB CYS B 19 -3.386 -7.079 -4.706 1.00 0.00 C ATOM 604 SG CYS B 19 -2.817 -5.396 -4.351 1.00 0.00 S ATOM 0 H CYS B 19 -1.399 -7.299 -6.200 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.000 -8.309 -3.542 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.778 -7.099 -5.723 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.218 -7.306 -4.039 1.00 0.00 H new ATOM 609 N GLY B 20 -2.950 -9.913 -6.233 1.00 0.00 N ATOM 610 CA GLY B 20 -3.665 -11.083 -6.759 1.00 0.00 C ATOM 611 C GLY B 20 -5.179 -10.950 -6.558 1.00 0.00 C ATOM 612 O GLY B 20 -5.761 -9.904 -6.845 1.00 0.00 O ATOM 0 H GLY B 20 -2.420 -9.409 -6.944 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -3.446 -11.198 -7.821 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -3.308 -11.984 -6.260 1.00 0.00 H new ATOM 616 N GLU B 21 -5.809 -12.005 -6.037 1.00 0.00 N ATOM 617 CA GLU B 21 -7.259 -12.069 -5.785 1.00 0.00 C ATOM 618 C GLU B 21 -7.738 -11.208 -4.593 1.00 0.00 C ATOM 619 O GLU B 21 -8.947 -11.057 -4.400 1.00 0.00 O ATOM 620 CB GLU B 21 -7.686 -13.540 -5.595 1.00 0.00 C ATOM 621 CG GLU B 21 -7.470 -14.383 -6.860 1.00 0.00 C ATOM 622 CD GLU B 21 -8.040 -15.801 -6.685 1.00 0.00 C ATOM 623 OE1 GLU B 21 -7.315 -16.697 -6.190 1.00 0.00 O ATOM 624 OE2 GLU B 21 -9.216 -16.034 -7.055 1.00 0.00 O ATOM 0 H GLU B 21 -5.319 -12.859 -5.771 1.00 0.00 H new ATOM 0 HA GLU B 21 -7.742 -11.640 -6.663 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -7.121 -13.976 -4.771 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -8.738 -13.576 -5.314 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -7.949 -13.898 -7.710 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -6.405 -14.441 -7.085 1.00 0.00 H new ATOM 631 N ARG B 22 -6.827 -10.615 -3.800 1.00 0.00 N ATOM 632 CA ARG B 22 -7.174 -9.738 -2.664 1.00 0.00 C ATOM 633 C ARG B 22 -7.926 -8.461 -3.084 1.00 0.00 C ATOM 634 O ARG B 22 -8.669 -7.897 -2.276 1.00 0.00 O ATOM 635 CB ARG B 22 -5.902 -9.329 -1.900 1.00 0.00 C ATOM 636 CG ARG B 22 -5.255 -10.497 -1.138 1.00 0.00 C ATOM 637 CD ARG B 22 -3.833 -10.180 -0.648 1.00 0.00 C ATOM 638 NE ARG B 22 -3.781 -9.012 0.250 1.00 0.00 N ATOM 639 CZ ARG B 22 -2.692 -8.564 0.868 1.00 0.00 C ATOM 640 NH1 ARG B 22 -1.521 -9.150 0.775 1.00 0.00 N ATOM 641 NH2 ARG B 22 -2.744 -7.477 1.597 1.00 0.00 N ATOM 0 H ARG B 22 -5.822 -10.731 -3.929 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.841 -10.321 -2.029 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.179 -8.917 -2.604 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.148 -8.535 -1.195 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.879 -10.756 -0.282 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.223 -11.373 -1.786 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -3.431 -11.050 -0.128 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.190 -9.998 -1.509 1.00 0.00 H new ATOM 0 HE ARG B 22 -4.652 -8.506 0.411 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.415 -9.991 0.208 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.717 -8.764 1.270 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -3.623 -6.969 1.693 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -1.905 -7.139 2.069 1.00 0.00 H new ATOM 655 N GLY B 23 -7.721 -7.987 -4.320 1.00 0.00 N ATOM 656 CA GLY B 23 -8.167 -6.668 -4.788 1.00 0.00 C ATOM 657 C GLY B 23 -7.293 -5.535 -4.243 1.00 0.00 C ATOM 658 O GLY B 23 -6.395 -5.762 -3.427 1.00 0.00 O ATOM 0 H GLY B 23 -7.230 -8.521 -5.037 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.150 -6.646 -5.878 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.201 -6.506 -4.482 1.00 0.00 H new ATOM 662 N PHE B 24 -7.540 -4.313 -4.718 1.00 0.00 N ATOM 663 CA PHE B 24 -6.700 -3.143 -4.451 1.00 0.00 C ATOM 664 C PHE B 24 -7.450 -1.800 -4.438 1.00 0.00 C ATOM 665 O PHE B 24 -8.502 -1.640 -5.060 1.00 0.00 O ATOM 666 CB PHE B 24 -5.562 -3.116 -5.484 1.00 0.00 C ATOM 667 CG PHE B 24 -6.008 -3.178 -6.935 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.400 -2.004 -7.603 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.050 -4.414 -7.611 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.844 -2.065 -8.935 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.511 -4.475 -8.937 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.912 -3.302 -9.598 1.00 0.00 C ATOM 0 H PHE B 24 -8.344 -4.104 -5.310 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.316 -3.253 -3.437 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.980 -2.206 -5.337 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -4.895 -3.956 -5.289 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.360 -1.054 -7.091 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.728 -5.315 -7.110 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.133 -1.160 -9.449 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.557 -5.425 -9.449 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.272 -3.351 -10.615 1.00 0.00 H new ATOM 682 N PHE B 25 -6.845 -0.816 -3.763 1.00 0.00 N ATOM 683 CA PHE B 25 -7.244 0.593 -3.740 1.00 0.00 C ATOM 684 C PHE B 25 -6.180 1.444 -4.461 1.00 0.00 C ATOM 685 O PHE B 25 -5.076 1.626 -3.952 1.00 0.00 O ATOM 686 CB PHE B 25 -7.405 1.008 -2.265 1.00 0.00 C ATOM 687 CG PHE B 25 -7.785 2.460 -2.049 1.00 0.00 C ATOM 688 CD1 PHE B 25 -9.130 2.862 -2.172 1.00 0.00 C ATOM 689 CD2 PHE B 25 -6.803 3.410 -1.709 1.00 0.00 C ATOM 690 CE1 PHE B 25 -9.490 4.204 -1.947 1.00 0.00 C ATOM 691 CE2 PHE B 25 -7.164 4.753 -1.489 1.00 0.00 C ATOM 692 CZ PHE B 25 -8.507 5.149 -1.604 1.00 0.00 C ATOM 0 H PHE B 25 -6.021 -0.992 -3.188 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.189 0.748 -4.262 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.165 0.376 -1.806 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.469 0.811 -1.743 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.886 2.139 -2.439 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -5.770 3.108 -1.617 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.522 4.508 -2.038 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -6.408 5.480 -1.232 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.784 6.178 -1.429 1.00 0.00 H new