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 5 GLN : amide:sc= 1.7 K(o=2.8,f=0.35) USER MOD Set 1.2: A 15 GLN : amide:sc= 1.07 K(o=2.8,f=-4.5!) USER MOD Single : A 8 THR OG1 : rot -70:sc= 1.26 USER MOD Single : A 9 SER OG : rot -15:sc= 1.09 USER MOD Single : A 12 SER OG : rot 180:sc= 0.275 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.68 K(o=0.68,f=-2.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0128 X(o=-0.013,f=-0.013) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -2.487 6.846 -6.078 1.00 0.00 N ATOM 30 CA VAL A 3 -2.375 7.089 -7.529 1.00 0.00 C ATOM 31 C VAL A 3 -1.573 8.361 -7.813 1.00 0.00 C ATOM 32 O VAL A 3 -0.753 8.378 -8.732 1.00 0.00 O ATOM 33 CB VAL A 3 -3.760 7.149 -8.211 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.675 7.396 -9.730 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.537 5.841 -7.982 1.00 0.00 C ATOM 0 HA VAL A 3 -1.837 6.243 -7.957 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.277 7.993 -7.753 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.680 7.428 -10.150 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.174 8.346 -9.917 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.111 6.590 -10.199 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.509 5.905 -8.471 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.975 5.006 -8.400 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.678 5.684 -6.913 1.00 0.00 H new ATOM 45 N GLU A 4 -1.757 9.408 -6.999 1.00 0.00 N ATOM 46 CA GLU A 4 -0.942 10.622 -7.087 1.00 0.00 C ATOM 47 C GLU A 4 0.480 10.369 -6.572 1.00 0.00 C ATOM 48 O GLU A 4 1.430 10.763 -7.245 1.00 0.00 O ATOM 49 CB GLU A 4 -1.605 11.784 -6.327 1.00 0.00 C ATOM 50 CG GLU A 4 -2.911 12.272 -6.976 1.00 0.00 C ATOM 51 CD GLU A 4 -2.689 12.871 -8.372 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.211 14.027 -8.472 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.013 12.201 -9.380 1.00 0.00 O ATOM 0 H GLU A 4 -2.468 9.436 -6.268 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.871 10.904 -8.138 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.812 11.468 -5.304 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.904 12.617 -6.268 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.609 11.438 -7.049 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.374 13.020 -6.333 1.00 0.00 H new ATOM 60 N GLN A 5 0.652 9.684 -5.431 1.00 0.00 N ATOM 61 CA GLN A 5 1.978 9.418 -4.856 1.00 0.00 C ATOM 62 C GLN A 5 2.860 8.623 -5.832 1.00 0.00 C ATOM 63 O GLN A 5 3.962 9.065 -6.155 1.00 0.00 O ATOM 64 CB GLN A 5 1.850 8.664 -3.515 1.00 0.00 C ATOM 65 CG GLN A 5 3.198 8.584 -2.764 1.00 0.00 C ATOM 66 CD GLN A 5 3.365 7.300 -1.950 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.530 6.924 -1.136 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.443 6.574 -2.162 1.00 0.00 N ATOM 0 H GLN A 5 -0.120 9.301 -4.884 1.00 0.00 H new ATOM 0 HA GLN A 5 2.458 10.379 -4.672 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.114 9.165 -2.886 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.478 7.656 -3.700 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.012 8.657 -3.485 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.285 9.442 -2.097 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.141 6.883 -2.839 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.580 5.703 -1.650 1.00 0.00 H new ATOM 77 N CYS A 6 2.370 7.481 -6.325 1.00 0.00 N ATOM 78 CA CYS A 6 3.108 6.589 -7.223 1.00 0.00 C ATOM 79 C CYS A 6 3.528 7.249 -8.544 1.00 0.00 C ATOM 80 O CYS A 6 4.510 6.824 -9.154 1.00 0.00 O ATOM 81 CB CYS A 6 2.223 5.377 -7.545 1.00 0.00 C ATOM 82 SG CYS A 6 2.021 4.127 -6.253 1.00 0.00 S ATOM 0 H CYS A 6 1.432 7.145 -6.107 1.00 0.00 H new ATOM 0 HA CYS A 6 4.024 6.306 -6.704 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.233 5.745 -7.815 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.633 4.886 -8.428 1.00 0.00 H new ATOM 87 N CYS A 7 2.777 8.254 -9.006 1.00 0.00 N ATOM 88 CA CYS A 7 2.934 8.850 -10.337 1.00 0.00 C ATOM 89 C CYS A 7 3.673 10.199 -10.325 1.00 0.00 C ATOM 90 O CYS A 7 4.521 10.428 -11.194 1.00 0.00 O ATOM 91 CB CYS A 7 1.538 8.964 -10.966 1.00 0.00 C ATOM 92 SG CYS A 7 1.545 9.397 -12.726 1.00 0.00 S ATOM 0 H CYS A 7 2.032 8.683 -8.457 1.00 0.00 H new ATOM 0 HA CYS A 7 3.571 8.202 -10.938 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.017 8.015 -10.840 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.967 9.716 -10.421 1.00 0.00 H new ATOM 97 N THR A 8 3.389 11.076 -9.350 1.00 0.00 N ATOM 98 CA THR A 8 4.069 12.381 -9.181 1.00 0.00 C ATOM 99 C THR A 8 5.373 12.268 -8.395 1.00 0.00 C ATOM 100 O THR A 8 6.288 13.064 -8.604 1.00 0.00 O ATOM 101 CB THR A 8 3.160 13.433 -8.536 1.00 0.00 C ATOM 102 OG1 THR A 8 2.823 13.078 -7.214 1.00 0.00 O ATOM 103 CG2 THR A 8 1.884 13.646 -9.350 1.00 0.00 C ATOM 0 H THR A 8 2.673 10.902 -8.645 1.00 0.00 H new ATOM 0 HA THR A 8 4.312 12.711 -10.191 1.00 0.00 H new ATOM 0 HB THR A 8 3.722 14.367 -8.518 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.211 12.313 -7.227 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.263 14.398 -8.863 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.144 13.984 -10.353 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.333 12.708 -9.415 1.00 0.00 H new ATOM 111 N SER A 9 5.494 11.251 -7.548 1.00 0.00 N ATOM 112 CA SER A 9 6.741 10.805 -6.921 1.00 0.00 C ATOM 113 C SER A 9 6.938 9.303 -7.198 1.00 0.00 C ATOM 114 O SER A 9 6.680 8.852 -8.314 1.00 0.00 O ATOM 115 CB SER A 9 6.755 11.214 -5.432 1.00 0.00 C ATOM 116 OG SER A 9 5.827 10.489 -4.632 1.00 0.00 O ATOM 0 H SER A 9 4.692 10.688 -7.265 1.00 0.00 H new ATOM 0 HA SER A 9 7.610 11.299 -7.355 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.759 11.066 -5.033 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.534 12.279 -5.354 1.00 0.00 H new ATOM 0 HG SER A 9 5.179 10.037 -5.211 1.00 0.00 H new ATOM 122 N ILE A 10 7.402 8.532 -6.218 1.00 0.00 N ATOM 123 CA ILE A 10 7.588 7.077 -6.306 1.00 0.00 C ATOM 124 C ILE A 10 6.809 6.360 -5.199 1.00 0.00 C ATOM 125 O ILE A 10 6.449 6.961 -4.182 1.00 0.00 O ATOM 126 CB ILE A 10 9.092 6.712 -6.268 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.793 7.210 -4.979 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.787 7.205 -7.551 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.261 6.782 -4.862 1.00 0.00 C ATOM 0 H ILE A 10 7.669 8.910 -5.309 1.00 0.00 H new ATOM 0 HA ILE A 10 7.190 6.738 -7.262 1.00 0.00 H new ATOM 0 HB ILE A 10 9.176 5.626 -6.236 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.739 8.298 -4.945 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.246 6.837 -4.113 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.845 6.944 -7.515 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.326 6.733 -8.419 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.683 8.287 -7.628 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.680 7.170 -3.933 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.324 5.694 -4.862 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.824 7.178 -5.707 1.00 0.00 H new ATOM 141 N CYS A 11 6.574 5.063 -5.377 1.00 0.00 N ATOM 142 CA CYS A 11 5.987 4.201 -4.346 1.00 0.00 C ATOM 143 C CYS A 11 6.612 2.804 -4.319 1.00 0.00 C ATOM 144 O CYS A 11 7.182 2.340 -5.314 1.00 0.00 O ATOM 145 CB CYS A 11 4.465 4.149 -4.512 1.00 0.00 C ATOM 146 SG CYS A 11 3.879 3.346 -6.021 1.00 0.00 S ATOM 0 H CYS A 11 6.786 4.573 -6.246 1.00 0.00 H new ATOM 0 HA CYS A 11 6.213 4.640 -3.374 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.040 3.627 -3.654 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.079 5.168 -4.489 1.00 0.00 H new ATOM 151 N SER A 12 6.523 2.144 -3.165 1.00 0.00 N ATOM 152 CA SER A 12 7.130 0.830 -2.929 1.00 0.00 C ATOM 153 C SER A 12 6.153 -0.336 -3.130 1.00 0.00 C ATOM 154 O SER A 12 4.935 -0.163 -3.032 1.00 0.00 O ATOM 155 CB SER A 12 7.743 0.765 -1.523 1.00 0.00 C ATOM 156 OG SER A 12 6.750 0.684 -0.509 1.00 0.00 O ATOM 0 H SER A 12 6.021 2.510 -2.356 1.00 0.00 H new ATOM 0 HA SER A 12 7.913 0.717 -3.679 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.401 -0.101 -1.455 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.360 1.648 -1.356 1.00 0.00 H new ATOM 0 HG SER A 12 7.182 0.643 0.370 1.00 0.00 H new ATOM 162 N LEU A 13 6.670 -1.555 -3.333 1.00 0.00 N ATOM 163 CA LEU A 13 5.841 -2.763 -3.389 1.00 0.00 C ATOM 164 C LEU A 13 5.099 -3.010 -2.064 1.00 0.00 C ATOM 165 O LEU A 13 3.956 -3.456 -2.069 1.00 0.00 O ATOM 166 CB LEU A 13 6.712 -3.972 -3.761 1.00 0.00 C ATOM 167 CG LEU A 13 7.425 -3.882 -5.128 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.157 -5.203 -5.406 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.470 -3.575 -6.294 1.00 0.00 C ATOM 0 H LEU A 13 7.667 -1.730 -3.462 1.00 0.00 H new ATOM 0 HA LEU A 13 5.081 -2.618 -4.157 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.466 -4.107 -2.986 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.086 -4.864 -3.755 1.00 0.00 H new ATOM 0 HG LEU A 13 8.126 -3.050 -5.066 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.662 -5.143 -6.370 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.893 -5.383 -4.622 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.437 -6.021 -5.423 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.036 -3.526 -7.224 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.720 -4.362 -6.367 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.977 -2.619 -6.118 1.00 0.00 H new ATOM 181 N TYR A 14 5.707 -2.653 -0.932 1.00 0.00 N ATOM 182 CA TYR A 14 5.054 -2.688 0.380 1.00 0.00 C ATOM 183 C TYR A 14 3.907 -1.664 0.512 1.00 0.00 C ATOM 184 O TYR A 14 2.903 -1.942 1.169 1.00 0.00 O ATOM 185 CB TYR A 14 6.120 -2.483 1.464 1.00 0.00 C ATOM 186 CG TYR A 14 5.568 -2.488 2.879 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.196 -3.705 3.483 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.397 -1.279 3.582 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.655 -3.716 4.781 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.863 -1.285 4.885 1.00 0.00 C ATOM 191 CZ TYR A 14 4.486 -2.504 5.488 1.00 0.00 C ATOM 192 OH TYR A 14 3.967 -2.524 6.749 1.00 0.00 O ATOM 0 H TYR A 14 6.674 -2.329 -0.898 1.00 0.00 H new ATOM 0 HA TYR A 14 4.582 -3.663 0.502 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.871 -3.268 1.375 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.628 -1.535 1.286 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.327 -4.633 2.947 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.677 -0.344 3.120 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.368 -4.652 5.238 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.742 -0.356 5.423 1.00 0.00 H new ATOM 0 HH TYR A 14 3.917 -1.609 7.097 1.00 0.00 H new ATOM 202 N GLN A 15 4.007 -0.510 -0.153 1.00 0.00 N ATOM 203 CA GLN A 15 2.910 0.458 -0.247 1.00 0.00 C ATOM 204 C GLN A 15 1.809 -0.042 -1.190 1.00 0.00 C ATOM 205 O GLN A 15 0.634 0.109 -0.862 1.00 0.00 O ATOM 206 CB GLN A 15 3.441 1.832 -0.685 1.00 0.00 C ATOM 207 CG GLN A 15 4.198 2.533 0.457 1.00 0.00 C ATOM 208 CD GLN A 15 5.033 3.726 -0.012 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.233 3.974 -1.194 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.568 4.516 0.894 1.00 0.00 N ATOM 0 H GLN A 15 4.853 -0.220 -0.643 1.00 0.00 H new ATOM 0 HA GLN A 15 2.465 0.567 0.742 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.104 1.711 -1.542 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.610 2.458 -1.010 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.481 2.872 1.204 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.852 1.811 0.947 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.416 4.331 1.886 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.134 5.313 0.605 1.00 0.00 H new ATOM 219 N LEU A 16 2.148 -0.710 -2.303 1.00 0.00 N ATOM 220 CA LEU A 16 1.154 -1.403 -3.132 1.00 0.00 C ATOM 221 C LEU A 16 0.426 -2.498 -2.331 1.00 0.00 C ATOM 222 O LEU A 16 -0.793 -2.621 -2.436 1.00 0.00 O ATOM 223 CB LEU A 16 1.814 -1.987 -4.398 1.00 0.00 C ATOM 224 CG LEU A 16 2.493 -0.979 -5.348 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.917 -1.716 -6.622 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.613 0.223 -5.718 1.00 0.00 C ATOM 0 H LEU A 16 3.105 -0.784 -2.649 1.00 0.00 H new ATOM 0 HA LEU A 16 0.407 -0.673 -3.444 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.560 -2.719 -4.087 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.053 -2.527 -4.961 1.00 0.00 H new ATOM 0 HG LEU A 16 3.351 -0.569 -4.816 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.399 -1.016 -7.304 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.616 -2.513 -6.366 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.038 -2.145 -7.104 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.163 0.884 -6.388 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.709 -0.128 -6.215 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.342 0.767 -4.814 1.00 0.00 H new ATOM 238 N GLU A 17 1.153 -3.239 -1.484 1.00 0.00 N ATOM 239 CA GLU A 17 0.596 -4.261 -0.595 1.00 0.00 C ATOM 240 C GLU A 17 -0.364 -3.664 0.455 1.00 0.00 C ATOM 241 O GLU A 17 -1.423 -4.233 0.723 1.00 0.00 O ATOM 242 CB GLU A 17 1.734 -5.059 0.067 1.00 0.00 C ATOM 243 CG GLU A 17 1.227 -6.336 0.742 1.00 0.00 C ATOM 244 CD GLU A 17 2.388 -7.145 1.342 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.983 -7.981 0.623 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.700 -6.961 2.543 1.00 0.00 O ATOM 0 H GLU A 17 2.165 -3.141 -1.398 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.002 -4.942 -1.201 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.479 -5.319 -0.685 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.233 -4.432 0.806 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.516 -6.078 1.527 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.692 -6.947 0.015 1.00 0.00 H new ATOM 253 N ASN A 18 -0.039 -2.499 1.026 1.00 0.00 N ATOM 254 CA ASN A 18 -0.920 -1.772 1.950 1.00 0.00 C ATOM 255 C ASN A 18 -2.262 -1.359 1.299 1.00 0.00 C ATOM 256 O ASN A 18 -3.278 -1.255 1.988 1.00 0.00 O ATOM 257 CB ASN A 18 -0.157 -0.548 2.487 1.00 0.00 C ATOM 258 CG ASN A 18 -0.961 0.234 3.522 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.050 -0.147 4.683 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.575 1.337 3.131 1.00 0.00 N ATOM 0 H ASN A 18 0.851 -2.029 0.859 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.188 -2.437 2.771 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.782 -0.876 2.933 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.098 0.110 1.656 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.127 1.877 3.797 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.497 1.648 2.163 1.00 0.00 H new ATOM 267 N TYR A 19 -2.272 -1.145 -0.020 1.00 0.00 N ATOM 268 CA TYR A 19 -3.460 -0.801 -0.809 1.00 0.00 C ATOM 269 C TYR A 19 -4.193 -2.018 -1.420 1.00 0.00 C ATOM 270 O TYR A 19 -5.199 -1.850 -2.110 1.00 0.00 O ATOM 271 CB TYR A 19 -3.069 0.264 -1.847 1.00 0.00 C ATOM 272 CG TYR A 19 -3.148 1.673 -1.277 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.077 2.221 -0.543 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.332 2.417 -1.426 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.184 3.503 0.032 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.454 3.694 -0.853 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.376 4.252 -0.128 1.00 0.00 C ATOM 278 OH TYR A 19 -3.483 5.504 0.397 1.00 0.00 O ATOM 0 H TYR A 19 -1.426 -1.208 -0.587 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.208 -0.384 -0.134 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.056 0.072 -2.199 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.727 0.186 -2.712 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.166 1.653 -0.420 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.156 2.002 -1.987 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.358 3.914 0.594 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.373 4.250 -0.967 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.368 5.871 0.191 1.00 0.00 H new ATOM 288 N CYS A 20 -3.762 -3.252 -1.127 1.00 0.00 N ATOM 289 CA CYS A 20 -4.551 -4.461 -1.411 1.00 0.00 C ATOM 290 C CYS A 20 -5.808 -4.567 -0.526 1.00 0.00 C ATOM 291 O CYS A 20 -5.842 -4.047 0.593 1.00 0.00 O ATOM 292 CB CYS A 20 -3.691 -5.715 -1.225 1.00 0.00 C ATOM 293 SG CYS A 20 -2.229 -5.822 -2.279 1.00 0.00 S ATOM 0 H CYS A 20 -2.861 -3.441 -0.688 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.880 -4.384 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.371 -5.763 -0.184 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.313 -6.591 -1.408 1.00 0.00 H new ATOM 352 N ASN B 3 11.138 0.149 -5.269 1.00 0.00 N ATOM 353 CA ASN B 3 10.349 1.351 -5.561 1.00 0.00 C ATOM 354 C ASN B 3 10.368 1.691 -7.059 1.00 0.00 C ATOM 355 O ASN B 3 11.357 1.437 -7.755 1.00 0.00 O ATOM 356 CB ASN B 3 10.907 2.555 -4.774 1.00 0.00 C ATOM 357 CG ASN B 3 10.449 2.618 -3.320 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.514 3.332 -2.986 1.00 0.00 O ATOM 359 ND2 ASN B 3 11.093 1.905 -2.412 1.00 0.00 N ATOM 0 HA ASN B 3 9.321 1.145 -5.261 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.996 2.518 -4.799 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.608 3.474 -5.278 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.810 1.950 -1.433 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.873 1.309 -2.690 1.00 0.00 H new ATOM 366 N GLN B 4 9.282 2.294 -7.553 1.00 0.00 N ATOM 367 CA GLN B 4 9.098 2.670 -8.963 1.00 0.00 C ATOM 368 C GLN B 4 8.260 3.956 -9.094 1.00 0.00 C ATOM 369 O GLN B 4 7.484 4.299 -8.200 1.00 0.00 O ATOM 370 CB GLN B 4 8.398 1.520 -9.719 1.00 0.00 C ATOM 371 CG GLN B 4 9.242 0.245 -9.884 1.00 0.00 C ATOM 372 CD GLN B 4 8.532 -0.794 -10.753 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.801 -0.943 -11.939 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.594 -1.544 -10.209 1.00 0.00 N ATOM 0 H GLN B 4 8.483 2.542 -6.969 1.00 0.00 H new ATOM 0 HA GLN B 4 10.081 2.857 -9.396 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.479 1.264 -9.191 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.109 1.877 -10.707 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.202 0.500 -10.332 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.451 -0.182 -8.903 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.359 -1.431 -9.223 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.103 -2.237 -10.774 1.00 0.00 H new ATOM 383 N HIS B 5 8.355 4.622 -10.250 1.00 0.00 N ATOM 384 CA HIS B 5 7.272 5.472 -10.762 1.00 0.00 C ATOM 385 C HIS B 5 6.215 4.567 -11.424 1.00 0.00 C ATOM 386 O HIS B 5 6.549 3.735 -12.273 1.00 0.00 O ATOM 387 CB HIS B 5 7.802 6.461 -11.812 1.00 0.00 C ATOM 388 CG HIS B 5 8.705 7.555 -11.304 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.333 8.623 -10.524 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.015 7.748 -11.648 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.388 9.442 -10.403 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.450 8.952 -11.073 1.00 0.00 N ATOM 0 H HIS B 5 9.177 4.589 -10.853 1.00 0.00 H new ATOM 0 HA HIS B 5 6.843 6.037 -9.935 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.343 5.896 -12.571 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.948 6.924 -12.307 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.413 8.768 -10.108 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.612 7.087 -12.258 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.387 10.367 -9.845 1.00 0.00 H new ATOM 400 N LEU B 6 4.943 4.744 -11.069 1.00 0.00 N ATOM 401 CA LEU B 6 3.815 3.939 -11.541 1.00 0.00 C ATOM 402 C LEU B 6 2.581 4.837 -11.728 1.00 0.00 C ATOM 403 O LEU B 6 2.165 5.533 -10.803 1.00 0.00 O ATOM 404 CB LEU B 6 3.535 2.812 -10.528 1.00 0.00 C ATOM 405 CG LEU B 6 4.602 1.700 -10.429 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.292 0.805 -9.223 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.643 0.839 -11.700 1.00 0.00 C ATOM 0 H LEU B 6 4.658 5.479 -10.421 1.00 0.00 H new ATOM 0 HA LEU B 6 4.055 3.487 -12.504 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.416 3.260 -9.542 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.582 2.350 -10.785 1.00 0.00 H new ATOM 0 HG LEU B 6 5.575 2.177 -10.311 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.044 0.019 -9.151 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.305 1.404 -8.313 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.307 0.355 -9.348 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.406 0.068 -11.593 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.671 0.370 -11.853 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.881 1.468 -12.558 1.00 0.00 H new ATOM 419 N CYS B 7 1.982 4.803 -12.917 1.00 0.00 N ATOM 420 CA CYS B 7 0.821 5.612 -13.306 1.00 0.00 C ATOM 421 C CYS B 7 -0.210 4.746 -14.045 1.00 0.00 C ATOM 422 O CYS B 7 0.170 3.860 -14.817 1.00 0.00 O ATOM 423 CB CYS B 7 1.289 6.735 -14.254 1.00 0.00 C ATOM 424 SG CYS B 7 2.561 7.881 -13.645 1.00 0.00 S ATOM 0 H CYS B 7 2.302 4.189 -13.666 1.00 0.00 H new ATOM 0 HA CYS B 7 0.364 6.030 -12.409 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.666 6.269 -15.165 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.415 7.323 -14.534 1.00 0.00 H new ATOM 429 N GLY B 8 -1.500 5.017 -13.835 1.00 0.00 N ATOM 430 CA GLY B 8 -2.605 4.507 -14.664 1.00 0.00 C ATOM 431 C GLY B 8 -2.633 2.985 -14.792 1.00 0.00 C ATOM 432 O GLY B 8 -2.651 2.255 -13.798 1.00 0.00 O ATOM 0 H GLY B 8 -1.817 5.610 -13.068 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.550 4.843 -14.238 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.531 4.944 -15.660 1.00 0.00 H new ATOM 436 N SER B 9 -2.622 2.496 -16.030 1.00 0.00 N ATOM 437 CA SER B 9 -2.625 1.065 -16.366 1.00 0.00 C ATOM 438 C SER B 9 -1.418 0.313 -15.778 1.00 0.00 C ATOM 439 O SER B 9 -1.569 -0.803 -15.287 1.00 0.00 O ATOM 440 CB SER B 9 -2.663 0.907 -17.893 1.00 0.00 C ATOM 441 OG SER B 9 -1.659 1.689 -18.529 1.00 0.00 O ATOM 0 H SER B 9 -2.610 3.097 -16.854 1.00 0.00 H new ATOM 0 HA SER B 9 -3.513 0.619 -15.918 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.526 -0.142 -18.154 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.644 1.202 -18.265 1.00 0.00 H new ATOM 0 HG SER B 9 -1.712 1.563 -19.499 1.00 0.00 H new ATOM 447 N HIS B 10 -0.236 0.931 -15.738 1.00 0.00 N ATOM 448 CA HIS B 10 0.967 0.339 -15.149 1.00 0.00 C ATOM 449 C HIS B 10 0.832 0.182 -13.623 1.00 0.00 C ATOM 450 O HIS B 10 1.225 -0.846 -13.068 1.00 0.00 O ATOM 451 CB HIS B 10 2.181 1.202 -15.521 1.00 0.00 C ATOM 452 CG HIS B 10 2.320 1.469 -17.002 1.00 0.00 C ATOM 453 ND1 HIS B 10 2.467 2.702 -17.595 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.302 0.538 -18.008 1.00 0.00 C ATOM 455 CE1 HIS B 10 2.548 2.517 -18.925 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.456 1.207 -19.230 1.00 0.00 N ATOM 0 H HIS B 10 -0.085 1.866 -16.117 1.00 0.00 H new ATOM 0 HA HIS B 10 1.104 -0.665 -15.551 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.110 2.155 -14.996 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.086 0.709 -15.165 1.00 0.00 H new ATOM 0 HD2 HIS B 10 2.189 -0.528 -17.881 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.670 3.309 -19.649 1.00 0.00 H new ATOM 0 HE2 HIS B 10 2.491 0.789 -20.160 1.00 0.00 H new ATOM 464 N LEU B 11 0.216 1.159 -12.941 1.00 0.00 N ATOM 465 CA LEU B 11 -0.100 1.066 -11.513 1.00 0.00 C ATOM 466 C LEU B 11 -1.193 0.024 -11.249 1.00 0.00 C ATOM 467 O LEU B 11 -1.043 -0.779 -10.332 1.00 0.00 O ATOM 468 CB LEU B 11 -0.485 2.462 -10.986 1.00 0.00 C ATOM 469 CG LEU B 11 -0.830 2.501 -9.483 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.305 1.989 -8.583 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.183 3.939 -9.091 1.00 0.00 C ATOM 0 H LEU B 11 -0.077 2.038 -13.368 1.00 0.00 H new ATOM 0 HA LEU B 11 0.781 0.724 -10.970 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.340 3.149 -11.175 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.341 2.828 -11.553 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.676 1.831 -9.330 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.005 2.044 -7.539 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.534 0.955 -8.839 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.192 2.604 -8.731 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.429 3.977 -8.030 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.332 4.590 -9.290 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.040 4.275 -9.674 1.00 0.00 H new ATOM 483 N VAL B 12 -2.247 -0.006 -12.066 1.00 0.00 N ATOM 484 CA VAL B 12 -3.317 -1.023 -12.013 1.00 0.00 C ATOM 485 C VAL B 12 -2.748 -2.444 -12.160 1.00 0.00 C ATOM 486 O VAL B 12 -3.123 -3.331 -11.393 1.00 0.00 O ATOM 487 CB VAL B 12 -4.411 -0.732 -13.070 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.285 -1.939 -13.459 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.312 0.412 -12.581 1.00 0.00 C ATOM 0 H VAL B 12 -2.391 0.687 -12.801 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.785 -0.965 -11.030 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.869 -0.458 -13.975 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.019 -1.632 -14.204 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.655 -2.726 -13.874 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.800 -2.315 -12.575 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.081 0.614 -13.327 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.785 0.127 -11.641 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.711 1.308 -12.427 1.00 0.00 H new ATOM 499 N GLU B 13 -1.815 -2.654 -13.095 1.00 0.00 N ATOM 500 CA GLU B 13 -1.112 -3.924 -13.282 1.00 0.00 C ATOM 501 C GLU B 13 -0.199 -4.257 -12.091 1.00 0.00 C ATOM 502 O GLU B 13 -0.226 -5.388 -11.606 1.00 0.00 O ATOM 503 CB GLU B 13 -0.299 -3.877 -14.586 1.00 0.00 C ATOM 504 CG GLU B 13 -1.158 -4.030 -15.851 1.00 0.00 C ATOM 505 CD GLU B 13 -1.713 -5.453 -16.014 1.00 0.00 C ATOM 506 OE1 GLU B 13 -0.939 -6.365 -16.391 1.00 0.00 O ATOM 507 OE2 GLU B 13 -2.932 -5.662 -15.792 1.00 0.00 O ATOM 0 H GLU B 13 -1.523 -1.932 -13.754 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.858 -4.716 -13.345 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.240 -2.931 -14.635 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.449 -4.669 -14.567 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.986 -3.322 -15.812 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.560 -3.774 -16.726 1.00 0.00 H new ATOM 514 N ALA B 14 0.573 -3.294 -11.578 1.00 0.00 N ATOM 515 CA ALA B 14 1.471 -3.515 -10.437 1.00 0.00 C ATOM 516 C ALA B 14 0.705 -3.887 -9.153 1.00 0.00 C ATOM 517 O ALA B 14 1.053 -4.866 -8.488 1.00 0.00 O ATOM 518 CB ALA B 14 2.334 -2.260 -10.252 1.00 0.00 C ATOM 0 H ALA B 14 0.594 -2.341 -11.940 1.00 0.00 H new ATOM 0 HA ALA B 14 2.114 -4.370 -10.645 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.009 -2.404 -9.408 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.916 -2.082 -11.156 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.691 -1.401 -10.060 1.00 0.00 H new ATOM 524 N LEU B 15 -0.384 -3.170 -8.851 1.00 0.00 N ATOM 525 CA LEU B 15 -1.311 -3.500 -7.765 1.00 0.00 C ATOM 526 C LEU B 15 -1.876 -4.913 -7.955 1.00 0.00 C ATOM 527 O LEU B 15 -1.721 -5.743 -7.066 1.00 0.00 O ATOM 528 CB LEU B 15 -2.431 -2.443 -7.692 1.00 0.00 C ATOM 529 CG LEU B 15 -1.986 -1.099 -7.081 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.986 0.016 -7.416 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.867 -1.198 -5.552 1.00 0.00 C ATOM 0 H LEU B 15 -0.649 -2.329 -9.364 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.775 -3.488 -6.816 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.814 -2.265 -8.697 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.256 -2.843 -7.103 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.012 -0.863 -7.510 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.648 0.953 -6.973 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.055 0.130 -8.498 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.966 -0.242 -7.015 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.552 -0.236 -5.149 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.834 -1.470 -5.129 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.131 -1.959 -5.293 1.00 0.00 H new ATOM 543 N TYR B 16 -2.433 -5.243 -9.123 1.00 0.00 N ATOM 544 CA TYR B 16 -2.940 -6.590 -9.413 1.00 0.00 C ATOM 545 C TYR B 16 -1.878 -7.697 -9.220 1.00 0.00 C ATOM 546 O TYR B 16 -2.189 -8.762 -8.682 1.00 0.00 O ATOM 547 CB TYR B 16 -3.513 -6.625 -10.838 1.00 0.00 C ATOM 548 CG TYR B 16 -4.043 -7.989 -11.237 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.260 -8.455 -10.698 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.293 -8.815 -12.098 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.731 -9.744 -11.021 1.00 0.00 C ATOM 552 CE2 TYR B 16 -3.755 -10.104 -12.420 1.00 0.00 C ATOM 553 CZ TYR B 16 -4.976 -10.575 -11.880 1.00 0.00 C ATOM 554 OH TYR B 16 -5.421 -11.825 -12.191 1.00 0.00 O ATOM 0 H TYR B 16 -2.546 -4.586 -9.895 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.727 -6.803 -8.690 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.317 -5.893 -10.917 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.737 -6.324 -11.542 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.833 -7.823 -10.036 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.362 -8.458 -12.511 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.667 -10.096 -10.613 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.178 -10.735 -13.080 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.782 -12.259 -12.793 1.00 0.00 H new ATOM 564 N LEU B 17 -0.623 -7.439 -9.599 1.00 0.00 N ATOM 565 CA LEU B 17 0.490 -8.385 -9.435 1.00 0.00 C ATOM 566 C LEU B 17 0.940 -8.544 -7.974 1.00 0.00 C ATOM 567 O LEU B 17 1.266 -9.660 -7.567 1.00 0.00 O ATOM 568 CB LEU B 17 1.657 -7.963 -10.350 1.00 0.00 C ATOM 569 CG LEU B 17 1.409 -8.219 -11.854 1.00 0.00 C ATOM 570 CD1 LEU B 17 2.482 -7.495 -12.678 1.00 0.00 C ATOM 571 CD2 LEU B 17 1.435 -9.719 -12.190 1.00 0.00 C ATOM 0 H LEU B 17 -0.346 -6.559 -10.033 1.00 0.00 H new ATOM 0 HA LEU B 17 0.135 -9.372 -9.733 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.854 -6.901 -10.202 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.555 -8.500 -10.045 1.00 0.00 H new ATOM 0 HG LEU B 17 0.418 -7.837 -12.100 1.00 0.00 H new ATOM 0 HD11 LEU B 17 2.309 -7.675 -13.739 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.433 -6.425 -12.478 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.467 -7.871 -12.403 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.257 -9.856 -13.257 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.409 -10.134 -11.929 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.658 -10.232 -11.623 1.00 0.00 H new ATOM 583 N VAL B 18 0.918 -7.475 -7.179 1.00 0.00 N ATOM 584 CA VAL B 18 1.232 -7.529 -5.732 1.00 0.00 C ATOM 585 C VAL B 18 0.087 -8.173 -4.929 1.00 0.00 C ATOM 586 O VAL B 18 0.342 -8.941 -4.002 1.00 0.00 O ATOM 587 CB VAL B 18 1.580 -6.126 -5.173 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.696 -6.090 -3.640 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.927 -5.653 -5.749 1.00 0.00 C ATOM 0 H VAL B 18 0.683 -6.540 -7.511 1.00 0.00 H new ATOM 0 HA VAL B 18 2.113 -8.160 -5.618 1.00 0.00 H new ATOM 0 HB VAL B 18 0.758 -5.475 -5.470 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.941 -5.078 -3.317 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.748 -6.392 -3.196 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.482 -6.774 -3.318 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.166 -4.666 -5.352 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.710 -6.357 -5.467 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.860 -5.601 -6.836 1.00 0.00 H new ATOM 599 N CYS B 19 -1.170 -7.887 -5.287 1.00 0.00 N ATOM 600 CA CYS B 19 -2.359 -8.305 -4.525 1.00 0.00 C ATOM 601 C CYS B 19 -2.939 -9.664 -4.938 1.00 0.00 C ATOM 602 O CYS B 19 -3.663 -10.283 -4.153 1.00 0.00 O ATOM 603 CB CYS B 19 -3.443 -7.226 -4.666 1.00 0.00 C ATOM 604 SG CYS B 19 -2.929 -5.565 -4.163 1.00 0.00 S ATOM 0 H CYS B 19 -1.396 -7.352 -6.125 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.034 -8.423 -3.491 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.768 -7.191 -5.706 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.308 -7.519 -4.071 1.00 0.00 H new ATOM 609 N GLY B 20 -2.669 -10.119 -6.166 1.00 0.00 N ATOM 610 CA GLY B 20 -3.259 -11.328 -6.743 1.00 0.00 C ATOM 611 C GLY B 20 -4.769 -11.188 -6.961 1.00 0.00 C ATOM 612 O GLY B 20 -5.281 -10.107 -7.259 1.00 0.00 O ATOM 0 H GLY B 20 -2.022 -9.647 -6.797 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -2.775 -11.548 -7.695 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -3.066 -12.175 -6.084 1.00 0.00 H new ATOM 616 N GLU B 21 -5.498 -12.291 -6.779 1.00 0.00 N ATOM 617 CA GLU B 21 -6.958 -12.370 -6.967 1.00 0.00 C ATOM 618 C GLU B 21 -7.770 -11.552 -5.939 1.00 0.00 C ATOM 619 O GLU B 21 -8.972 -11.341 -6.138 1.00 0.00 O ATOM 620 CB GLU B 21 -7.413 -13.841 -6.931 1.00 0.00 C ATOM 621 CG GLU B 21 -6.846 -14.666 -8.096 1.00 0.00 C ATOM 622 CD GLU B 21 -7.385 -16.105 -8.061 1.00 0.00 C ATOM 623 OE1 GLU B 21 -6.797 -16.959 -7.357 1.00 0.00 O ATOM 624 OE2 GLU B 21 -8.399 -16.390 -8.741 1.00 0.00 O ATOM 0 H GLU B 21 -5.085 -13.178 -6.490 1.00 0.00 H new ATOM 0 HA GLU B 21 -7.160 -11.926 -7.942 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -7.102 -14.290 -5.988 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -8.502 -13.881 -6.959 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -7.112 -14.196 -9.043 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -5.757 -14.679 -8.042 1.00 0.00 H new ATOM 631 N ARG B 22 -7.146 -11.068 -4.851 1.00 0.00 N ATOM 632 CA ARG B 22 -7.803 -10.255 -3.814 1.00 0.00 C ATOM 633 C ARG B 22 -8.316 -8.901 -4.338 1.00 0.00 C ATOM 634 O ARG B 22 -9.335 -8.398 -3.858 1.00 0.00 O ATOM 635 CB ARG B 22 -6.829 -9.985 -2.654 1.00 0.00 C ATOM 636 CG ARG B 22 -6.328 -11.263 -1.958 1.00 0.00 C ATOM 637 CD ARG B 22 -5.370 -10.941 -0.800 1.00 0.00 C ATOM 638 NE ARG B 22 -6.048 -10.225 0.293 1.00 0.00 N ATOM 639 CZ ARG B 22 -6.659 -10.743 1.350 1.00 0.00 C ATOM 640 NH1 ARG B 22 -6.694 -12.036 1.603 1.00 0.00 N ATOM 641 NH2 ARG B 22 -7.259 -9.918 2.174 1.00 0.00 N ATOM 0 H ARG B 22 -6.157 -11.233 -4.665 1.00 0.00 H new ATOM 0 HA ARG B 22 -8.663 -10.835 -3.479 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.972 -9.428 -3.033 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -7.322 -9.350 -1.918 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -7.179 -11.829 -1.580 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.821 -11.898 -2.684 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -4.941 -11.867 -0.416 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -4.543 -10.336 -1.171 1.00 0.00 H new ATOM 0 HE ARG B 22 -6.048 -9.207 0.230 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -6.236 -12.692 0.970 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -7.179 -12.381 2.432 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -7.245 -8.915 1.991 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -7.739 -10.280 2.998 1.00 0.00 H new ATOM 655 N GLY B 23 -7.603 -8.299 -5.298 1.00 0.00 N ATOM 656 CA GLY B 23 -7.836 -6.927 -5.771 1.00 0.00 C ATOM 657 C GLY B 23 -7.297 -5.862 -4.813 1.00 0.00 C ATOM 658 O GLY B 23 -6.573 -6.161 -3.861 1.00 0.00 O ATOM 0 H GLY B 23 -6.831 -8.761 -5.778 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.366 -6.801 -6.747 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -8.906 -6.774 -5.910 1.00 0.00 H new ATOM 662 N PHE B 24 -7.649 -4.605 -5.083 1.00 0.00 N ATOM 663 CA PHE B 24 -7.075 -3.414 -4.448 1.00 0.00 C ATOM 664 C PHE B 24 -8.032 -2.213 -4.465 1.00 0.00 C ATOM 665 O PHE B 24 -9.058 -2.219 -5.147 1.00 0.00 O ATOM 666 CB PHE B 24 -5.753 -3.078 -5.169 1.00 0.00 C ATOM 667 CG PHE B 24 -5.907 -2.810 -6.656 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.260 -1.526 -7.113 1.00 0.00 C ATOM 669 CD2 PHE B 24 -5.700 -3.849 -7.586 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.414 -1.282 -8.487 1.00 0.00 C ATOM 671 CE2 PHE B 24 -5.849 -3.600 -8.961 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.206 -2.318 -9.409 1.00 0.00 C ATOM 0 H PHE B 24 -8.365 -4.378 -5.773 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.893 -3.631 -3.395 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.307 -2.202 -4.697 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.056 -3.904 -5.030 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.413 -0.726 -6.404 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.427 -4.836 -7.242 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.692 -0.298 -8.833 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.689 -4.395 -9.674 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.321 -2.129 -10.466 1.00 0.00 H new ATOM 682 N PHE B 25 -7.639 -1.168 -3.732 1.00 0.00 N ATOM 683 CA PHE B 25 -8.247 0.161 -3.763 1.00 0.00 C ATOM 684 C PHE B 25 -7.233 1.223 -4.235 1.00 0.00 C ATOM 685 O PHE B 25 -6.023 0.989 -4.237 1.00 0.00 O ATOM 686 CB PHE B 25 -8.924 0.446 -2.413 1.00 0.00 C ATOM 687 CG PHE B 25 -8.031 0.527 -1.183 1.00 0.00 C ATOM 688 CD1 PHE B 25 -7.621 -0.645 -0.520 1.00 0.00 C ATOM 689 CD2 PHE B 25 -7.685 1.784 -0.645 1.00 0.00 C ATOM 690 CE1 PHE B 25 -6.851 -0.562 0.652 1.00 0.00 C ATOM 691 CE2 PHE B 25 -6.925 1.864 0.536 1.00 0.00 C ATOM 692 CZ PHE B 25 -6.497 0.690 1.180 1.00 0.00 C ATOM 0 H PHE B 25 -6.860 -1.229 -3.077 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.041 0.205 -4.508 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.464 1.389 -2.500 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.667 -0.332 -2.238 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.899 -1.611 -0.914 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.005 2.688 -1.141 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -6.530 -1.465 1.149 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -6.670 2.829 0.949 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.899 0.751 2.077 1.00 0.00 H new