USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 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 5 GLN : amide:sc= 1.58 K(o=2.7,f=0.62) USER MOD Set 1.2: A 15 GLN : amide:sc= 1.12 K(o=2.7,f=-4.4!) USER MOD Single : A 8 THR OG1 : rot -43:sc= 1.24 USER MOD Single : A 9 SER OG : rot -7:sc= 0.234 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0176 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.235 X(o=0.24,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= 0.149 X(o=0.15,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.569 K(o=0.57,f=-2.3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 1.01 K(o=1,f=-3.1!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -1.594 7.182 -4.892 1.00 0.00 N ATOM 30 CA VAL A 3 -1.520 7.466 -6.340 1.00 0.00 C ATOM 31 C VAL A 3 -0.667 8.713 -6.598 1.00 0.00 C ATOM 32 O VAL A 3 0.183 8.705 -7.488 1.00 0.00 O ATOM 33 CB VAL A 3 -2.926 7.608 -6.965 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.879 7.954 -8.465 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.721 6.300 -6.788 1.00 0.00 C ATOM 0 HA VAL A 3 -1.039 6.616 -6.825 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.414 8.431 -6.443 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.895 8.041 -8.850 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.356 8.900 -8.604 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.353 7.166 -9.004 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.710 6.412 -7.232 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.193 5.484 -7.280 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.824 6.077 -5.726 1.00 0.00 H new ATOM 45 N GLU A 4 -0.842 9.755 -5.780 1.00 0.00 N ATOM 46 CA GLU A 4 -0.073 10.995 -5.832 1.00 0.00 C ATOM 47 C GLU A 4 1.418 10.741 -5.558 1.00 0.00 C ATOM 48 O GLU A 4 2.269 11.253 -6.286 1.00 0.00 O ATOM 49 CB GLU A 4 -0.616 12.023 -4.821 1.00 0.00 C ATOM 50 CG GLU A 4 -2.121 12.316 -4.925 1.00 0.00 C ATOM 51 CD GLU A 4 -2.952 11.433 -3.984 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.061 10.213 -4.221 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.508 11.955 -2.989 1.00 0.00 O ATOM 0 H GLU A 4 -1.546 9.756 -5.041 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.178 11.397 -6.840 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.401 11.666 -3.814 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.071 12.958 -4.951 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.302 13.365 -4.690 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.450 12.158 -5.952 1.00 0.00 H new ATOM 60 N GLN A 5 1.739 9.921 -4.552 1.00 0.00 N ATOM 61 CA GLN A 5 3.113 9.548 -4.203 1.00 0.00 C ATOM 62 C GLN A 5 3.772 8.803 -5.373 1.00 0.00 C ATOM 63 O GLN A 5 4.798 9.245 -5.882 1.00 0.00 O ATOM 64 CB GLN A 5 3.108 8.679 -2.929 1.00 0.00 C ATOM 65 CG GLN A 5 4.523 8.387 -2.408 1.00 0.00 C ATOM 66 CD GLN A 5 4.606 7.103 -1.573 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.727 6.755 -0.795 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.665 6.340 -1.725 1.00 0.00 N ATOM 0 H GLN A 5 1.039 9.491 -3.947 1.00 0.00 H new ATOM 0 HA GLN A 5 3.693 10.449 -4.006 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.535 9.184 -2.151 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.600 7.737 -3.138 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.206 8.307 -3.254 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.862 9.228 -1.803 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.405 6.617 -2.370 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.747 5.470 -1.198 1.00 0.00 H new ATOM 77 N CYS A 6 3.172 7.704 -5.840 1.00 0.00 N ATOM 78 CA CYS A 6 3.713 6.912 -6.947 1.00 0.00 C ATOM 79 C CYS A 6 3.947 7.722 -8.231 1.00 0.00 C ATOM 80 O CYS A 6 4.876 7.436 -8.991 1.00 0.00 O ATOM 81 CB CYS A 6 2.730 5.777 -7.244 1.00 0.00 C ATOM 82 SG CYS A 6 2.609 4.428 -6.047 1.00 0.00 S ATOM 0 H CYS A 6 2.298 7.339 -5.461 1.00 0.00 H new ATOM 0 HA CYS A 6 4.689 6.541 -6.635 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.738 6.215 -7.356 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.999 5.345 -8.208 1.00 0.00 H new ATOM 87 N CYS A 7 3.099 8.721 -8.486 1.00 0.00 N ATOM 88 CA CYS A 7 3.070 9.477 -9.738 1.00 0.00 C ATOM 89 C CYS A 7 3.958 10.739 -9.721 1.00 0.00 C ATOM 90 O CYS A 7 4.538 11.074 -10.760 1.00 0.00 O ATOM 91 CB CYS A 7 1.602 9.822 -10.038 1.00 0.00 C ATOM 92 SG CYS A 7 1.246 10.400 -11.720 1.00 0.00 S ATOM 0 H CYS A 7 2.399 9.033 -7.813 1.00 0.00 H new ATOM 0 HA CYS A 7 3.493 8.858 -10.529 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.995 8.938 -9.843 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.280 10.591 -9.336 1.00 0.00 H new ATOM 97 N THR A 8 4.077 11.432 -8.574 1.00 0.00 N ATOM 98 CA THR A 8 4.828 12.702 -8.438 1.00 0.00 C ATOM 99 C THR A 8 6.133 12.584 -7.659 1.00 0.00 C ATOM 100 O THR A 8 7.056 13.358 -7.913 1.00 0.00 O ATOM 101 CB THR A 8 3.963 13.824 -7.848 1.00 0.00 C ATOM 102 OG1 THR A 8 3.621 13.566 -6.504 1.00 0.00 O ATOM 103 CG2 THR A 8 2.690 14.046 -8.668 1.00 0.00 C ATOM 0 H THR A 8 3.649 11.124 -7.701 1.00 0.00 H new ATOM 0 HA THR A 8 5.101 12.961 -9.461 1.00 0.00 H new ATOM 0 HB THR A 8 4.566 14.731 -7.886 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.364 12.625 -6.407 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.103 14.848 -8.219 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.958 14.319 -9.689 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.101 13.129 -8.681 1.00 0.00 H new ATOM 111 N SER A 9 6.253 11.612 -6.759 1.00 0.00 N ATOM 112 CA SER A 9 7.529 11.142 -6.212 1.00 0.00 C ATOM 113 C SER A 9 7.753 9.679 -6.639 1.00 0.00 C ATOM 114 O SER A 9 7.631 9.362 -7.825 1.00 0.00 O ATOM 115 CB SER A 9 7.637 11.433 -4.698 1.00 0.00 C ATOM 116 OG SER A 9 6.692 10.730 -3.906 1.00 0.00 O ATOM 0 H SER A 9 5.448 11.115 -6.378 1.00 0.00 H new ATOM 0 HA SER A 9 8.364 11.704 -6.631 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.641 11.177 -4.360 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.509 12.503 -4.534 1.00 0.00 H new ATOM 0 HG SER A 9 6.061 10.259 -4.490 1.00 0.00 H new ATOM 122 N ILE A 10 8.105 8.786 -5.718 1.00 0.00 N ATOM 123 CA ILE A 10 8.395 7.366 -5.979 1.00 0.00 C ATOM 124 C ILE A 10 7.713 6.476 -4.927 1.00 0.00 C ATOM 125 O ILE A 10 7.542 6.893 -3.776 1.00 0.00 O ATOM 126 CB ILE A 10 9.932 7.171 -6.053 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.287 5.882 -6.819 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.599 7.238 -4.665 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.788 5.640 -7.000 1.00 0.00 C ATOM 0 H ILE A 10 8.201 9.033 -4.733 1.00 0.00 H new ATOM 0 HA ILE A 10 7.981 7.059 -6.940 1.00 0.00 H new ATOM 0 HB ILE A 10 10.343 8.007 -6.618 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.856 5.031 -6.291 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.817 5.918 -7.802 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.674 7.096 -4.771 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.404 8.211 -4.214 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.191 6.454 -4.027 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.943 4.711 -7.549 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.226 6.468 -7.557 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.265 5.568 -6.023 1.00 0.00 H new ATOM 141 N CYS A 11 7.331 5.252 -5.296 1.00 0.00 N ATOM 142 CA CYS A 11 6.707 4.293 -4.372 1.00 0.00 C ATOM 143 C CYS A 11 7.189 2.855 -4.571 1.00 0.00 C ATOM 144 O CYS A 11 7.665 2.489 -5.646 1.00 0.00 O ATOM 145 CB CYS A 11 5.182 4.380 -4.485 1.00 0.00 C ATOM 146 SG CYS A 11 4.481 3.651 -5.994 1.00 0.00 S ATOM 0 H CYS A 11 7.444 4.894 -6.244 1.00 0.00 H new ATOM 0 HA CYS A 11 7.017 4.573 -3.365 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.740 3.884 -3.621 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.888 5.429 -4.436 1.00 0.00 H new ATOM 151 N SER A 12 7.057 2.039 -3.529 1.00 0.00 N ATOM 152 CA SER A 12 7.429 0.615 -3.541 1.00 0.00 C ATOM 153 C SER A 12 6.230 -0.319 -3.730 1.00 0.00 C ATOM 154 O SER A 12 5.086 0.003 -3.399 1.00 0.00 O ATOM 155 CB SER A 12 8.179 0.247 -2.251 1.00 0.00 C ATOM 156 OG SER A 12 8.682 -1.082 -2.292 1.00 0.00 O ATOM 0 H SER A 12 6.682 2.348 -2.632 1.00 0.00 H new ATOM 0 HA SER A 12 8.081 0.474 -4.403 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.004 0.943 -2.099 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.509 0.356 -1.398 1.00 0.00 H new ATOM 0 HG SER A 12 9.154 -1.279 -1.456 1.00 0.00 H new ATOM 162 N LEU A 13 6.517 -1.540 -4.183 1.00 0.00 N ATOM 163 CA LEU A 13 5.547 -2.635 -4.247 1.00 0.00 C ATOM 164 C LEU A 13 5.061 -3.022 -2.840 1.00 0.00 C ATOM 165 O LEU A 13 3.887 -3.325 -2.639 1.00 0.00 O ATOM 166 CB LEU A 13 6.208 -3.833 -4.951 1.00 0.00 C ATOM 167 CG LEU A 13 6.736 -3.582 -6.382 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.212 -4.917 -6.979 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.707 -2.934 -7.321 1.00 0.00 C ATOM 0 H LEU A 13 7.444 -1.800 -4.521 1.00 0.00 H new ATOM 0 HA LEU A 13 4.671 -2.316 -4.812 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.039 -4.175 -4.335 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.485 -4.647 -4.991 1.00 0.00 H new ATOM 0 HG LEU A 13 7.557 -2.870 -6.296 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.587 -4.751 -7.989 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.009 -5.329 -6.360 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.378 -5.619 -7.012 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.153 -2.790 -8.305 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.835 -3.582 -7.408 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.402 -1.969 -6.916 1.00 0.00 H new ATOM 181 N TYR A 14 5.942 -2.921 -1.841 1.00 0.00 N ATOM 182 CA TYR A 14 5.607 -3.117 -0.425 1.00 0.00 C ATOM 183 C TYR A 14 4.593 -2.080 0.103 1.00 0.00 C ATOM 184 O TYR A 14 3.791 -2.380 0.989 1.00 0.00 O ATOM 185 CB TYR A 14 6.911 -3.070 0.385 1.00 0.00 C ATOM 186 CG TYR A 14 6.731 -3.299 1.875 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.372 -4.574 2.353 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.907 -2.235 2.782 1.00 0.00 C ATOM 189 CE1 TYR A 14 6.193 -4.792 3.731 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.727 -2.444 4.163 1.00 0.00 C ATOM 191 CZ TYR A 14 6.373 -3.726 4.645 1.00 0.00 C ATOM 192 OH TYR A 14 6.207 -3.926 5.983 1.00 0.00 O ATOM 0 H TYR A 14 6.925 -2.697 -1.995 1.00 0.00 H new ATOM 0 HA TYR A 14 5.120 -4.086 -0.315 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.595 -3.823 -0.006 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.384 -2.100 0.233 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.233 -5.389 1.658 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.181 -1.256 2.417 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.918 -5.772 4.092 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.859 -1.625 4.855 1.00 0.00 H new ATOM 0 HH TYR A 14 6.371 -3.087 6.462 1.00 0.00 H new ATOM 202 N GLN A 15 4.600 -0.868 -0.467 1.00 0.00 N ATOM 203 CA GLN A 15 3.646 0.195 -0.134 1.00 0.00 C ATOM 204 C GLN A 15 2.324 -0.009 -0.881 1.00 0.00 C ATOM 205 O GLN A 15 1.269 0.159 -0.275 1.00 0.00 O ATOM 206 CB GLN A 15 4.255 1.570 -0.453 1.00 0.00 C ATOM 207 CG GLN A 15 5.463 1.907 0.442 1.00 0.00 C ATOM 208 CD GLN A 15 6.178 3.188 0.008 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.242 3.531 -1.168 1.00 0.00 O ATOM 210 NE2 GLN A 15 6.756 3.945 0.918 1.00 0.00 N ATOM 0 H GLN A 15 5.276 -0.596 -1.180 1.00 0.00 H new ATOM 0 HA GLN A 15 3.433 0.153 0.934 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.565 1.592 -1.498 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.492 2.338 -0.330 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.127 2.014 1.473 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.169 1.077 0.421 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.716 3.680 1.902 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.244 4.796 0.638 1.00 0.00 H new ATOM 219 N LEU A 16 2.351 -0.445 -2.148 1.00 0.00 N ATOM 220 CA LEU A 16 1.141 -0.869 -2.869 1.00 0.00 C ATOM 221 C LEU A 16 0.430 -2.034 -2.163 1.00 0.00 C ATOM 222 O LEU A 16 -0.798 -2.063 -2.130 1.00 0.00 O ATOM 223 CB LEU A 16 1.490 -1.239 -4.323 1.00 0.00 C ATOM 224 CG LEU A 16 1.866 -0.046 -5.225 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.362 -0.581 -6.573 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.681 0.900 -5.483 1.00 0.00 C ATOM 0 H LEU A 16 3.206 -0.514 -2.700 1.00 0.00 H new ATOM 0 HA LEU A 16 0.447 -0.029 -2.876 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.321 -1.944 -4.313 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.638 -1.756 -4.765 1.00 0.00 H new ATOM 0 HG LEU A 16 2.639 0.522 -4.708 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.631 0.254 -7.219 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.236 -1.213 -6.414 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.572 -1.166 -7.045 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.004 1.721 -6.123 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.123 0.351 -5.974 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.321 1.299 -4.535 1.00 0.00 H new ATOM 238 N GLU A 17 1.170 -2.968 -1.555 1.00 0.00 N ATOM 239 CA GLU A 17 0.586 -4.105 -0.830 1.00 0.00 C ATOM 240 C GLU A 17 -0.328 -3.683 0.343 1.00 0.00 C ATOM 241 O GLU A 17 -1.283 -4.392 0.670 1.00 0.00 O ATOM 242 CB GLU A 17 1.702 -5.060 -0.370 1.00 0.00 C ATOM 243 CG GLU A 17 1.133 -6.387 0.156 1.00 0.00 C ATOM 244 CD GLU A 17 2.205 -7.474 0.312 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.253 -7.222 0.951 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.971 -8.606 -0.176 1.00 0.00 O ATOM 0 H GLU A 17 2.190 -2.958 -1.551 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.069 -4.630 -1.525 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.378 -5.258 -1.202 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.291 -4.581 0.412 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.654 -6.215 1.120 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.360 -6.741 -0.526 1.00 0.00 H new ATOM 253 N ASN A 18 -0.107 -2.507 0.944 1.00 0.00 N ATOM 254 CA ASN A 18 -0.991 -1.943 1.976 1.00 0.00 C ATOM 255 C ASN A 18 -2.434 -1.689 1.469 1.00 0.00 C ATOM 256 O ASN A 18 -3.383 -1.670 2.254 1.00 0.00 O ATOM 257 CB ASN A 18 -0.353 -0.642 2.493 1.00 0.00 C ATOM 258 CG ASN A 18 -1.159 0.017 3.607 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.169 -0.431 4.748 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.858 1.102 3.308 1.00 0.00 N ATOM 0 H ASN A 18 0.695 -1.915 0.728 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.090 -2.671 2.781 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.652 -0.857 2.857 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.249 0.059 1.665 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.408 1.569 4.029 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.846 1.470 2.357 1.00 0.00 H new ATOM 267 N TYR A 19 -2.609 -1.507 0.154 1.00 0.00 N ATOM 268 CA TYR A 19 -3.875 -1.216 -0.523 1.00 0.00 C ATOM 269 C TYR A 19 -4.534 -2.467 -1.149 1.00 0.00 C ATOM 270 O TYR A 19 -5.565 -2.365 -1.819 1.00 0.00 O ATOM 271 CB TYR A 19 -3.606 -0.108 -1.548 1.00 0.00 C ATOM 272 CG TYR A 19 -3.250 1.225 -0.909 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.930 1.473 -0.481 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.245 2.196 -0.689 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.608 2.670 0.184 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.923 3.411 -0.052 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.606 3.650 0.395 1.00 0.00 C ATOM 278 OH TYR A 19 -2.303 4.826 1.011 1.00 0.00 O ATOM 0 H TYR A 19 -1.828 -1.562 -0.500 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.609 -0.875 0.208 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.792 -0.418 -2.204 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.489 0.021 -2.174 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.160 0.738 -0.665 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.259 2.009 -1.010 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.600 2.841 0.533 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.686 4.161 0.094 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.109 5.381 1.071 1.00 0.00 H new ATOM 288 N CYS A 20 -3.971 -3.657 -0.911 1.00 0.00 N ATOM 289 CA CYS A 20 -4.628 -4.942 -1.181 1.00 0.00 C ATOM 290 C CYS A 20 -5.760 -5.255 -0.181 1.00 0.00 C ATOM 291 O CYS A 20 -5.847 -4.662 0.899 1.00 0.00 O ATOM 292 CB CYS A 20 -3.587 -6.066 -1.188 1.00 0.00 C ATOM 293 SG CYS A 20 -2.251 -5.877 -2.396 1.00 0.00 S ATOM 0 H CYS A 20 -3.034 -3.756 -0.520 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.095 -4.869 -2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.147 -6.138 -0.193 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.097 -7.010 -1.380 1.00 0.00 H new ATOM 352 N ASN B 3 11.258 -0.087 -5.989 1.00 0.00 N ATOM 353 CA ASN B 3 10.508 1.175 -6.066 1.00 0.00 C ATOM 354 C ASN B 3 10.576 1.844 -7.452 1.00 0.00 C ATOM 355 O ASN B 3 11.610 1.799 -8.121 1.00 0.00 O ATOM 356 CB ASN B 3 10.942 2.119 -4.925 1.00 0.00 C ATOM 357 CG ASN B 3 12.453 2.310 -4.738 1.00 0.00 C ATOM 358 OD1 ASN B 3 12.963 2.239 -3.627 1.00 0.00 O ATOM 359 ND2 ASN B 3 13.219 2.549 -5.789 1.00 0.00 N ATOM 0 HA ASN B 3 9.453 0.938 -5.930 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.493 3.097 -5.100 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.527 1.740 -3.991 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.224 2.672 -5.670 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.804 2.610 -6.719 1.00 0.00 H new ATOM 366 N GLN B 4 9.468 2.455 -7.881 1.00 0.00 N ATOM 367 CA GLN B 4 9.249 2.935 -9.250 1.00 0.00 C ATOM 368 C GLN B 4 8.372 4.201 -9.269 1.00 0.00 C ATOM 369 O GLN B 4 7.654 4.494 -8.310 1.00 0.00 O ATOM 370 CB GLN B 4 8.550 1.832 -10.075 1.00 0.00 C ATOM 371 CG GLN B 4 9.376 0.551 -10.273 1.00 0.00 C ATOM 372 CD GLN B 4 8.665 -0.445 -11.190 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.003 -0.613 -12.357 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.639 -1.128 -10.717 1.00 0.00 N ATOM 0 H GLN B 4 8.674 2.635 -7.267 1.00 0.00 H new ATOM 0 HA GLN B 4 10.220 3.179 -9.680 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.613 1.570 -9.584 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.295 2.237 -11.054 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.347 0.806 -10.697 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.563 0.085 -9.305 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.344 -1.001 -9.749 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.141 -1.783 -11.320 1.00 0.00 H new ATOM 383 N HIS B 5 8.385 4.928 -10.390 1.00 0.00 N ATOM 384 CA HIS B 5 7.289 5.827 -10.756 1.00 0.00 C ATOM 385 C HIS B 5 6.147 5.000 -11.375 1.00 0.00 C ATOM 386 O HIS B 5 6.381 4.178 -12.269 1.00 0.00 O ATOM 387 CB HIS B 5 7.769 6.874 -11.773 1.00 0.00 C ATOM 388 CG HIS B 5 8.837 7.815 -11.282 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.703 8.768 -10.302 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.085 7.972 -11.824 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.836 9.487 -10.253 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.719 9.036 -11.166 1.00 0.00 N ATOM 0 H HIS B 5 9.150 4.910 -11.064 1.00 0.00 H new ATOM 0 HA HIS B 5 6.938 6.343 -9.862 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.145 6.353 -12.654 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.910 7.463 -12.094 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.883 8.906 -9.712 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.508 7.379 -12.621 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.015 10.310 -9.577 1.00 0.00 H new ATOM 400 N LEU B 6 4.909 5.234 -10.933 1.00 0.00 N ATOM 401 CA LEU B 6 3.708 4.500 -11.346 1.00 0.00 C ATOM 402 C LEU B 6 2.503 5.449 -11.310 1.00 0.00 C ATOM 403 O LEU B 6 2.367 6.249 -10.388 1.00 0.00 O ATOM 404 CB LEU B 6 3.485 3.291 -10.404 1.00 0.00 C ATOM 405 CG LEU B 6 4.459 2.104 -10.574 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.230 1.091 -9.448 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.280 1.401 -11.926 1.00 0.00 C ATOM 0 H LEU B 6 4.707 5.967 -10.253 1.00 0.00 H new ATOM 0 HA LEU B 6 3.831 4.124 -12.362 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.550 3.643 -9.374 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.469 2.924 -10.552 1.00 0.00 H new ATOM 0 HG LEU B 6 5.473 2.501 -10.533 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.917 0.253 -9.567 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.407 1.571 -8.485 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.203 0.727 -9.489 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.985 0.573 -12.002 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.262 1.019 -12.006 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.465 2.111 -12.732 1.00 0.00 H new ATOM 419 N CYS B 7 1.617 5.369 -12.300 1.00 0.00 N ATOM 420 CA CYS B 7 0.453 6.258 -12.406 1.00 0.00 C ATOM 421 C CYS B 7 -0.647 5.658 -13.293 1.00 0.00 C ATOM 422 O CYS B 7 -0.382 4.799 -14.139 1.00 0.00 O ATOM 423 CB CYS B 7 0.918 7.639 -12.900 1.00 0.00 C ATOM 424 SG CYS B 7 -0.119 9.038 -12.395 1.00 0.00 S ATOM 0 H CYS B 7 1.682 4.686 -13.055 1.00 0.00 H new ATOM 0 HA CYS B 7 0.002 6.376 -11.421 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.932 7.812 -12.540 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.966 7.619 -13.989 1.00 0.00 H new ATOM 429 N GLY B 8 -1.887 6.097 -13.068 1.00 0.00 N ATOM 430 CA GLY B 8 -3.065 5.734 -13.866 1.00 0.00 C ATOM 431 C GLY B 8 -3.275 4.224 -13.996 1.00 0.00 C ATOM 432 O GLY B 8 -3.141 3.470 -13.031 1.00 0.00 O ATOM 0 H GLY B 8 -2.108 6.734 -12.303 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.951 6.178 -13.413 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.966 6.166 -14.862 1.00 0.00 H new ATOM 436 N SER B 9 -3.573 3.772 -15.212 1.00 0.00 N ATOM 437 CA SER B 9 -3.815 2.356 -15.528 1.00 0.00 C ATOM 438 C SER B 9 -2.620 1.460 -15.170 1.00 0.00 C ATOM 439 O SER B 9 -2.811 0.328 -14.734 1.00 0.00 O ATOM 440 CB SER B 9 -4.131 2.208 -17.025 1.00 0.00 C ATOM 441 OG SER B 9 -5.205 3.060 -17.409 1.00 0.00 O ATOM 0 H SER B 9 -3.656 4.385 -16.023 1.00 0.00 H new ATOM 0 HA SER B 9 -4.662 2.031 -14.924 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.245 2.448 -17.612 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.388 1.172 -17.245 1.00 0.00 H new ATOM 0 HG SER B 9 -5.385 2.948 -18.366 1.00 0.00 H new ATOM 447 N HIS B 10 -1.385 1.958 -15.280 1.00 0.00 N ATOM 448 CA HIS B 10 -0.183 1.195 -14.934 1.00 0.00 C ATOM 449 C HIS B 10 0.034 1.077 -13.411 1.00 0.00 C ATOM 450 O HIS B 10 0.547 0.056 -12.955 1.00 0.00 O ATOM 451 CB HIS B 10 1.023 1.806 -15.654 1.00 0.00 C ATOM 452 CG HIS B 10 0.990 1.571 -17.145 1.00 0.00 C ATOM 453 ND1 HIS B 10 0.889 0.350 -17.781 1.00 0.00 N ATOM 454 CD2 HIS B 10 1.032 2.533 -18.120 1.00 0.00 C ATOM 455 CE1 HIS B 10 0.868 0.575 -19.105 1.00 0.00 C ATOM 456 NE2 HIS B 10 0.953 1.894 -19.366 1.00 0.00 N ATOM 0 H HIS B 10 -1.191 2.903 -15.612 1.00 0.00 H new ATOM 0 HA HIS B 10 -0.314 0.168 -15.276 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.053 2.878 -15.460 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.939 1.382 -15.243 1.00 0.00 H new ATOM 0 HD1 HIS B 10 0.839 -0.562 -17.326 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.112 3.598 -17.957 1.00 0.00 H new ATOM 0 HE1 HIS B 10 0.793 -0.196 -19.858 1.00 0.00 H new ATOM 464 N LEU B 11 -0.423 2.048 -12.605 1.00 0.00 N ATOM 465 CA LEU B 11 -0.523 1.877 -11.152 1.00 0.00 C ATOM 466 C LEU B 11 -1.568 0.819 -10.802 1.00 0.00 C ATOM 467 O LEU B 11 -1.281 -0.063 -9.999 1.00 0.00 O ATOM 468 CB LEU B 11 -0.816 3.229 -10.479 1.00 0.00 C ATOM 469 CG LEU B 11 -0.908 3.131 -8.936 1.00 0.00 C ATOM 470 CD1 LEU B 11 -0.373 4.432 -8.334 1.00 0.00 C ATOM 471 CD2 LEU B 11 -2.347 2.910 -8.425 1.00 0.00 C ATOM 0 H LEU B 11 -0.729 2.962 -12.939 1.00 0.00 H new ATOM 0 HA LEU B 11 0.432 1.518 -10.768 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.033 3.939 -10.746 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.753 3.627 -10.869 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.320 2.266 -8.631 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.430 4.380 -7.247 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.665 4.573 -8.636 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.972 5.271 -8.690 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.341 2.850 -7.337 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.977 3.742 -8.740 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.741 1.981 -8.837 1.00 0.00 H new ATOM 483 N VAL B 12 -2.751 0.878 -11.417 1.00 0.00 N ATOM 484 CA VAL B 12 -3.831 -0.095 -11.171 1.00 0.00 C ATOM 485 C VAL B 12 -3.407 -1.518 -11.574 1.00 0.00 C ATOM 486 O VAL B 12 -3.688 -2.475 -10.853 1.00 0.00 O ATOM 487 CB VAL B 12 -5.140 0.333 -11.878 1.00 0.00 C ATOM 488 CG1 VAL B 12 -6.261 -0.707 -11.727 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.648 1.670 -11.307 1.00 0.00 C ATOM 0 H VAL B 12 -2.992 1.597 -12.099 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.028 -0.109 -10.099 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.896 0.430 -12.936 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.155 -0.355 -12.242 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.940 -1.653 -12.162 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.484 -0.851 -10.670 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.569 1.956 -11.815 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.841 1.560 -10.240 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.894 2.442 -11.461 1.00 0.00 H new ATOM 499 N GLU B 13 -2.673 -1.647 -12.685 1.00 0.00 N ATOM 500 CA GLU B 13 -2.037 -2.881 -13.152 1.00 0.00 C ATOM 501 C GLU B 13 -0.991 -3.397 -12.148 1.00 0.00 C ATOM 502 O GLU B 13 -1.050 -4.552 -11.738 1.00 0.00 O ATOM 503 CB GLU B 13 -1.397 -2.581 -14.518 1.00 0.00 C ATOM 504 CG GLU B 13 -0.646 -3.740 -15.177 1.00 0.00 C ATOM 505 CD GLU B 13 -0.147 -3.338 -16.577 1.00 0.00 C ATOM 506 OE1 GLU B 13 0.494 -2.269 -16.720 1.00 0.00 O ATOM 507 OE2 GLU B 13 -0.388 -4.097 -17.544 1.00 0.00 O ATOM 0 H GLU B 13 -2.499 -0.859 -13.309 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.782 -3.671 -13.246 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.181 -2.248 -15.199 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.705 -1.748 -14.397 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.199 -4.033 -14.554 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.301 -4.608 -15.254 1.00 0.00 H new ATOM 514 N ALA B 14 -0.058 -2.543 -11.715 1.00 0.00 N ATOM 515 CA ALA B 14 0.980 -2.912 -10.745 1.00 0.00 C ATOM 516 C ALA B 14 0.378 -3.351 -9.399 1.00 0.00 C ATOM 517 O ALA B 14 0.744 -4.399 -8.866 1.00 0.00 O ATOM 518 CB ALA B 14 1.942 -1.728 -10.578 1.00 0.00 C ATOM 0 H ALA B 14 -0.001 -1.574 -12.028 1.00 0.00 H new ATOM 0 HA ALA B 14 1.531 -3.774 -11.122 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.719 -1.989 -9.859 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.400 -1.493 -11.539 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.391 -0.860 -10.217 1.00 0.00 H new ATOM 524 N LEU B 15 -0.591 -2.589 -8.881 1.00 0.00 N ATOM 525 CA LEU B 15 -1.332 -2.902 -7.659 1.00 0.00 C ATOM 526 C LEU B 15 -2.022 -4.265 -7.774 1.00 0.00 C ATOM 527 O LEU B 15 -1.767 -5.146 -6.956 1.00 0.00 O ATOM 528 CB LEU B 15 -2.322 -1.752 -7.393 1.00 0.00 C ATOM 529 CG LEU B 15 -3.204 -1.948 -6.148 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.402 -2.104 -4.848 1.00 0.00 C ATOM 531 CD2 LEU B 15 -4.147 -0.746 -6.006 1.00 0.00 C ATOM 0 H LEU B 15 -0.888 -1.714 -9.313 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.656 -2.984 -6.808 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.761 -0.824 -7.283 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.966 -1.634 -8.265 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.756 -2.876 -6.297 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.088 -2.238 -4.011 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.749 -2.973 -4.925 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.799 -1.211 -4.683 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.775 -0.879 -5.125 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.560 0.166 -5.899 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.777 -0.671 -6.893 1.00 0.00 H new ATOM 543 N TYR B 16 -2.810 -4.491 -8.825 1.00 0.00 N ATOM 544 CA TYR B 16 -3.444 -5.788 -9.096 1.00 0.00 C ATOM 545 C TYR B 16 -2.434 -6.954 -9.131 1.00 0.00 C ATOM 546 O TYR B 16 -2.698 -8.012 -8.562 1.00 0.00 O ATOM 547 CB TYR B 16 -4.223 -5.697 -10.417 1.00 0.00 C ATOM 548 CG TYR B 16 -4.713 -7.032 -10.950 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.653 -7.780 -10.212 1.00 0.00 C ATOM 550 CD2 TYR B 16 -4.191 -7.552 -12.150 1.00 0.00 C ATOM 551 CE1 TYR B 16 -6.081 -9.038 -10.677 1.00 0.00 C ATOM 552 CE2 TYR B 16 -4.617 -8.810 -12.623 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.566 -9.554 -11.889 1.00 0.00 C ATOM 554 OH TYR B 16 -5.986 -10.765 -12.353 1.00 0.00 O ATOM 0 H TYR B 16 -3.030 -3.777 -9.519 1.00 0.00 H new ATOM 0 HA TYR B 16 -4.126 -6.008 -8.274 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -5.081 -5.040 -10.274 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.586 -5.231 -11.169 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.046 -7.386 -9.286 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.462 -6.985 -12.710 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.801 -9.608 -10.109 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.218 -9.204 -13.546 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.532 -10.967 -13.198 1.00 0.00 H new ATOM 564 N LEU B 17 -1.262 -6.755 -9.742 1.00 0.00 N ATOM 565 CA LEU B 17 -0.195 -7.763 -9.832 1.00 0.00 C ATOM 566 C LEU B 17 0.541 -7.997 -8.500 1.00 0.00 C ATOM 567 O LEU B 17 0.926 -9.132 -8.217 1.00 0.00 O ATOM 568 CB LEU B 17 0.785 -7.369 -10.953 1.00 0.00 C ATOM 569 CG LEU B 17 0.212 -7.506 -12.380 1.00 0.00 C ATOM 570 CD1 LEU B 17 1.179 -6.854 -13.378 1.00 0.00 C ATOM 571 CD2 LEU B 17 -0.023 -8.970 -12.784 1.00 0.00 C ATOM 0 H LEU B 17 -1.022 -5.874 -10.197 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.665 -8.717 -10.072 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.098 -6.337 -10.798 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.678 -7.989 -10.872 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.756 -7.005 -12.393 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.778 -6.948 -14.387 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.299 -5.799 -13.132 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.147 -7.351 -13.324 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.426 -9.008 -13.796 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.921 -9.513 -12.749 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.731 -9.429 -12.094 1.00 0.00 H new ATOM 583 N VAL B 18 0.691 -6.964 -7.668 1.00 0.00 N ATOM 584 CA VAL B 18 1.196 -7.075 -6.284 1.00 0.00 C ATOM 585 C VAL B 18 0.210 -7.868 -5.419 1.00 0.00 C ATOM 586 O VAL B 18 0.613 -8.748 -4.656 1.00 0.00 O ATOM 587 CB VAL B 18 1.463 -5.681 -5.661 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.624 -5.694 -4.129 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.745 -5.075 -6.260 1.00 0.00 C ATOM 0 H VAL B 18 0.463 -6.006 -7.935 1.00 0.00 H new ATOM 0 HA VAL B 18 2.146 -7.609 -6.318 1.00 0.00 H new ATOM 0 HB VAL B 18 0.580 -5.087 -5.896 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.808 -4.680 -3.774 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.713 -6.079 -3.671 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.465 -6.332 -3.857 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.926 -4.096 -5.817 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.590 -5.730 -6.049 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.628 -4.970 -7.339 1.00 0.00 H new ATOM 599 N CYS B 19 -1.089 -7.581 -5.552 1.00 0.00 N ATOM 600 CA CYS B 19 -2.134 -8.234 -4.761 1.00 0.00 C ATOM 601 C CYS B 19 -2.379 -9.686 -5.202 1.00 0.00 C ATOM 602 O CYS B 19 -2.524 -10.561 -4.347 1.00 0.00 O ATOM 603 CB CYS B 19 -3.408 -7.384 -4.808 1.00 0.00 C ATOM 604 SG CYS B 19 -3.188 -5.690 -4.191 1.00 0.00 S ATOM 0 H CYS B 19 -1.444 -6.889 -6.212 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.799 -8.302 -3.726 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.767 -7.342 -5.836 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.183 -7.876 -4.220 1.00 0.00 H new ATOM 609 N GLY B 20 -2.359 -9.976 -6.505 1.00 0.00 N ATOM 610 CA GLY B 20 -2.452 -11.338 -7.051 1.00 0.00 C ATOM 611 C GLY B 20 -3.787 -12.007 -6.705 1.00 0.00 C ATOM 612 O GLY B 20 -4.817 -11.696 -7.305 1.00 0.00 O ATOM 0 H GLY B 20 -2.276 -9.259 -7.226 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -2.334 -11.303 -8.134 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -1.632 -11.941 -6.661 1.00 0.00 H new ATOM 616 N GLU B 21 -3.760 -12.933 -5.743 1.00 0.00 N ATOM 617 CA GLU B 21 -4.952 -13.605 -5.204 1.00 0.00 C ATOM 618 C GLU B 21 -5.766 -12.738 -4.220 1.00 0.00 C ATOM 619 O GLU B 21 -6.963 -12.984 -4.040 1.00 0.00 O ATOM 620 CB GLU B 21 -4.559 -14.952 -4.573 1.00 0.00 C ATOM 621 CG GLU B 21 -3.674 -14.843 -3.322 1.00 0.00 C ATOM 622 CD GLU B 21 -3.268 -16.241 -2.824 1.00 0.00 C ATOM 623 OE1 GLU B 21 -2.228 -16.772 -3.279 1.00 0.00 O ATOM 624 OE2 GLU B 21 -3.991 -16.815 -1.975 1.00 0.00 O ATOM 0 H GLU B 21 -2.893 -13.245 -5.306 1.00 0.00 H new ATOM 0 HA GLU B 21 -5.619 -13.782 -6.048 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -5.468 -15.494 -4.312 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -4.036 -15.549 -5.320 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -2.782 -14.259 -3.550 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -4.210 -14.312 -2.535 1.00 0.00 H new ATOM 631 N ARG B 22 -5.153 -11.709 -3.614 1.00 0.00 N ATOM 632 CA ARG B 22 -5.870 -10.652 -2.883 1.00 0.00 C ATOM 633 C ARG B 22 -6.579 -9.711 -3.878 1.00 0.00 C ATOM 634 O ARG B 22 -6.113 -9.524 -5.006 1.00 0.00 O ATOM 635 CB ARG B 22 -4.926 -9.823 -1.983 1.00 0.00 C ATOM 636 CG ARG B 22 -4.358 -10.525 -0.735 1.00 0.00 C ATOM 637 CD ARG B 22 -3.196 -11.503 -0.973 1.00 0.00 C ATOM 638 NE ARG B 22 -2.031 -10.858 -1.608 1.00 0.00 N ATOM 639 CZ ARG B 22 -1.000 -10.260 -1.020 1.00 0.00 C ATOM 640 NH1 ARG B 22 -0.898 -10.139 0.287 1.00 0.00 N ATOM 641 NH2 ARG B 22 -0.025 -9.765 -1.748 1.00 0.00 N ATOM 0 H ARG B 22 -4.140 -11.586 -3.617 1.00 0.00 H new ATOM 0 HA ARG B 22 -6.602 -11.143 -2.242 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.088 -9.484 -2.592 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -5.464 -8.933 -1.656 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -4.023 -9.760 -0.035 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.169 -11.068 -0.250 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.891 -11.938 -0.021 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.540 -12.324 -1.603 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.015 -10.873 -2.628 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.629 -10.512 0.892 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.088 -9.672 0.694 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.059 -9.840 -2.765 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.766 -9.306 -1.297 1.00 0.00 H new ATOM 655 N GLY B 23 -7.660 -9.057 -3.445 1.00 0.00 N ATOM 656 CA GLY B 23 -8.274 -7.919 -4.148 1.00 0.00 C ATOM 657 C GLY B 23 -7.472 -6.630 -3.926 1.00 0.00 C ATOM 658 O GLY B 23 -6.387 -6.666 -3.346 1.00 0.00 O ATOM 0 H GLY B 23 -8.144 -9.305 -2.582 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.331 -8.135 -5.215 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.296 -7.779 -3.796 1.00 0.00 H new ATOM 662 N PHE B 24 -8.008 -5.485 -4.357 1.00 0.00 N ATOM 663 CA PHE B 24 -7.362 -4.176 -4.202 1.00 0.00 C ATOM 664 C PHE B 24 -8.340 -2.989 -4.232 1.00 0.00 C ATOM 665 O PHE B 24 -9.465 -3.097 -4.724 1.00 0.00 O ATOM 666 CB PHE B 24 -6.284 -4.010 -5.289 1.00 0.00 C ATOM 667 CG PHE B 24 -6.818 -3.855 -6.703 1.00 0.00 C ATOM 668 CD1 PHE B 24 -7.116 -2.576 -7.212 1.00 0.00 C ATOM 669 CD2 PHE B 24 -7.045 -4.993 -7.504 1.00 0.00 C ATOM 670 CE1 PHE B 24 -7.647 -2.437 -8.507 1.00 0.00 C ATOM 671 CE2 PHE B 24 -7.578 -4.853 -8.798 1.00 0.00 C ATOM 672 CZ PHE B 24 -7.874 -3.575 -9.303 1.00 0.00 C ATOM 0 H PHE B 24 -8.911 -5.439 -4.828 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.913 -4.161 -3.209 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.677 -3.137 -5.048 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.623 -4.876 -5.259 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.936 -1.700 -6.607 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.809 -5.975 -7.123 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.881 -1.455 -8.891 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -7.760 -5.728 -9.404 1.00 0.00 H new ATOM 0 HZ PHE B 24 -8.275 -3.467 -10.300 1.00 0.00 H new ATOM 682 N PHE B 25 -7.863 -1.836 -3.749 1.00 0.00 N ATOM 683 CA PHE B 25 -8.516 -0.532 -3.867 1.00 0.00 C ATOM 684 C PHE B 25 -7.478 0.598 -3.772 1.00 0.00 C ATOM 685 O PHE B 25 -6.930 0.868 -2.704 1.00 0.00 O ATOM 686 CB PHE B 25 -9.604 -0.390 -2.787 1.00 0.00 C ATOM 687 CG PHE B 25 -10.328 0.943 -2.819 1.00 0.00 C ATOM 688 CD1 PHE B 25 -11.315 1.186 -3.793 1.00 0.00 C ATOM 689 CD2 PHE B 25 -10.009 1.947 -1.886 1.00 0.00 C ATOM 690 CE1 PHE B 25 -11.974 2.426 -3.837 1.00 0.00 C ATOM 691 CE2 PHE B 25 -10.674 3.185 -1.923 1.00 0.00 C ATOM 692 CZ PHE B 25 -11.657 3.426 -2.900 1.00 0.00 C ATOM 0 H PHE B 25 -6.977 -1.786 -3.246 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.996 -0.458 -4.843 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.332 -1.192 -2.911 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.148 -0.522 -1.806 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.566 0.417 -4.508 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.251 1.766 -1.139 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.725 2.612 -4.591 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.430 3.951 -1.202 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.167 4.377 -2.931 1.00 0.00 H new