USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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= 0.0212 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.191 K(o=0.21,f=-3.4!) USER MOD Single : A 5 GLN : amide:sc= -0.0177 K(o=-0.018,f=-1.1) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -2.43 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 : A 21 ASN : amide:sc= -0.865 K(o=-0.86,f=-0.27) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -1.72! C(o=-1.7!,f=-0.9!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.951 5.438 -0.770 1.00 0.00 N ATOM 11 CA ILE A 2 -3.484 5.300 -1.052 1.00 0.00 C ATOM 12 C ILE A 2 -3.143 6.075 -2.327 1.00 0.00 C ATOM 13 O ILE A 2 -2.008 6.445 -2.556 1.00 0.00 O ATOM 14 CB ILE A 2 -3.083 3.822 -1.233 1.00 0.00 C ATOM 15 CG1 ILE A 2 -1.560 3.711 -1.144 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.537 3.313 -2.606 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.179 2.449 -0.369 1.00 0.00 C ATOM 0 HA ILE A 2 -2.932 5.701 -0.202 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.558 3.224 -0.455 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.129 3.679 -2.145 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.150 4.591 -0.649 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.248 2.268 -2.721 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.621 3.400 -2.686 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.066 3.908 -3.389 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.093 2.373 -0.308 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.597 2.500 0.637 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.575 1.573 -0.883 1.00 0.00 H new ATOM 29 N VAL A 3 -4.118 6.330 -3.155 1.00 0.00 N ATOM 30 CA VAL A 3 -3.857 7.086 -4.414 1.00 0.00 C ATOM 31 C VAL A 3 -3.612 8.559 -4.094 1.00 0.00 C ATOM 32 O VAL A 3 -3.348 9.361 -4.968 1.00 0.00 O ATOM 33 CB VAL A 3 -5.075 6.980 -5.325 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.642 7.172 -6.776 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.719 5.605 -5.157 1.00 0.00 C ATOM 0 H VAL A 3 -5.088 6.047 -3.014 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.979 6.667 -4.906 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.798 7.751 -5.059 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.512 7.096 -7.428 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.185 8.155 -6.892 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.919 6.402 -7.045 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.590 5.529 -5.808 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.999 4.831 -5.422 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.029 5.472 -4.120 1.00 0.00 H new ATOM 45 N GLU A 4 -3.713 8.924 -2.851 1.00 0.00 N ATOM 46 CA GLU A 4 -3.504 10.350 -2.476 1.00 0.00 C ATOM 47 C GLU A 4 -2.116 10.530 -1.857 1.00 0.00 C ATOM 48 O GLU A 4 -1.503 11.571 -1.981 1.00 0.00 O ATOM 49 CB GLU A 4 -4.572 10.771 -1.461 1.00 0.00 C ATOM 50 CG GLU A 4 -4.168 12.091 -0.801 1.00 0.00 C ATOM 51 CD GLU A 4 -5.369 13.038 -0.776 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.450 12.582 -0.440 1.00 0.00 O ATOM 53 OE2 GLU A 4 -5.188 14.202 -1.094 1.00 0.00 O ATOM 0 H GLU A 4 -3.931 8.298 -2.076 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.580 10.970 -3.370 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.536 10.882 -1.958 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.692 9.997 -0.703 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.814 11.909 0.214 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.344 12.547 -1.349 1.00 0.00 H new ATOM 60 N GLN A 5 -1.619 9.532 -1.185 1.00 0.00 N ATOM 61 CA GLN A 5 -0.278 9.665 -0.555 1.00 0.00 C ATOM 62 C GLN A 5 0.759 8.922 -1.397 1.00 0.00 C ATOM 63 O GLN A 5 1.791 9.458 -1.739 1.00 0.00 O ATOM 64 CB GLN A 5 -0.319 9.077 0.858 1.00 0.00 C ATOM 65 CG GLN A 5 -0.677 10.182 1.855 1.00 0.00 C ATOM 66 CD GLN A 5 -0.471 9.671 3.282 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.466 8.947 3.553 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.316 10.022 4.215 1.00 0.00 N ATOM 0 H GLN A 5 -2.081 8.633 -1.045 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.004 10.718 -0.499 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.054 8.273 0.909 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.648 8.642 1.111 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.056 11.060 1.679 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.713 10.491 1.714 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.103 10.630 3.988 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.189 9.688 5.170 1.00 0.00 H new ATOM 77 N CYS A 6 0.494 7.696 -1.745 1.00 0.00 N ATOM 78 CA CYS A 6 1.471 6.943 -2.579 1.00 0.00 C ATOM 79 C CYS A 6 1.677 7.697 -3.884 1.00 0.00 C ATOM 80 O CYS A 6 2.688 7.560 -4.543 1.00 0.00 O ATOM 81 CB CYS A 6 0.919 5.559 -2.897 1.00 0.00 C ATOM 82 SG CYS A 6 1.290 4.423 -1.547 1.00 0.00 S ATOM 0 H CYS A 6 -0.351 7.184 -1.491 1.00 0.00 H new ATOM 0 HA CYS A 6 2.413 6.844 -2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.159 5.615 -3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.355 5.189 -3.825 1.00 0.00 H new ATOM 87 N CYS A 7 0.717 8.488 -4.266 1.00 0.00 N ATOM 88 CA CYS A 7 0.845 9.255 -5.531 1.00 0.00 C ATOM 89 C CYS A 7 1.416 10.639 -5.214 1.00 0.00 C ATOM 90 O CYS A 7 2.488 10.999 -5.659 1.00 0.00 O ATOM 91 CB CYS A 7 -0.535 9.412 -6.170 1.00 0.00 C ATOM 92 SG CYS A 7 -0.337 9.690 -7.944 1.00 0.00 S ATOM 0 H CYS A 7 -0.153 8.636 -3.755 1.00 0.00 H new ATOM 0 HA CYS A 7 1.506 8.728 -6.219 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.135 8.519 -5.994 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.067 10.248 -5.715 1.00 0.00 H new ATOM 97 N THR A 8 0.705 11.410 -4.436 1.00 0.00 N ATOM 98 CA THR A 8 1.199 12.768 -4.071 1.00 0.00 C ATOM 99 C THR A 8 2.509 12.621 -3.288 1.00 0.00 C ATOM 100 O THR A 8 3.347 13.500 -3.282 1.00 0.00 O ATOM 101 CB THR A 8 0.120 13.484 -3.226 1.00 0.00 C ATOM 102 OG1 THR A 8 0.019 14.836 -3.645 1.00 0.00 O ATOM 103 CG2 THR A 8 0.463 13.443 -1.731 1.00 0.00 C ATOM 0 H THR A 8 -0.199 11.157 -4.037 1.00 0.00 H new ATOM 0 HA THR A 8 1.391 13.365 -4.963 1.00 0.00 H new ATOM 0 HB THR A 8 -0.828 12.968 -3.374 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.665 15.293 -3.113 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.315 13.955 -1.165 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.529 12.406 -1.401 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.419 13.939 -1.563 1.00 0.00 H new ATOM 111 N SER A 9 2.680 11.509 -2.630 1.00 0.00 N ATOM 112 CA SER A 9 3.921 11.278 -1.842 1.00 0.00 C ATOM 113 C SER A 9 4.334 9.809 -1.976 1.00 0.00 C ATOM 114 O SER A 9 3.830 9.091 -2.816 1.00 0.00 O ATOM 115 CB SER A 9 3.652 11.604 -0.372 1.00 0.00 C ATOM 116 OG SER A 9 2.559 12.508 -0.285 1.00 0.00 O ATOM 0 H SER A 9 2.006 10.744 -2.605 1.00 0.00 H new ATOM 0 HA SER A 9 4.722 11.917 -2.214 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.429 10.691 0.180 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.540 12.043 0.084 1.00 0.00 H new ATOM 0 HG SER A 9 2.382 12.718 0.656 1.00 0.00 H new ATOM 122 N ILE A 10 5.243 9.351 -1.157 1.00 0.00 N ATOM 123 CA ILE A 10 5.676 7.926 -1.251 1.00 0.00 C ATOM 124 C ILE A 10 4.944 7.096 -0.186 1.00 0.00 C ATOM 125 O ILE A 10 4.094 7.595 0.525 1.00 0.00 O ATOM 126 CB ILE A 10 7.202 7.845 -1.064 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.756 6.722 -1.944 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.557 7.560 0.400 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.779 7.291 -2.932 1.00 0.00 C ATOM 0 H ILE A 10 5.703 9.899 -0.430 1.00 0.00 H new ATOM 0 HA ILE A 10 5.425 7.522 -2.232 1.00 0.00 H new ATOM 0 HB ILE A 10 7.641 8.801 -1.349 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.223 5.958 -1.323 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.943 6.239 -2.486 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.640 7.507 0.508 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.168 8.359 1.031 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.115 6.611 0.703 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.169 6.486 -3.555 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.298 8.038 -3.563 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.598 7.754 -2.381 1.00 0.00 H new ATOM 141 N CYS A 11 5.261 5.832 -0.072 1.00 0.00 N ATOM 142 CA CYS A 11 4.568 4.985 0.946 1.00 0.00 C ATOM 143 C CYS A 11 5.587 4.203 1.770 1.00 0.00 C ATOM 144 O CYS A 11 6.710 3.989 1.358 1.00 0.00 O ATOM 145 CB CYS A 11 3.630 3.981 0.277 1.00 0.00 C ATOM 146 SG CYS A 11 3.302 4.442 -1.440 1.00 0.00 S ATOM 0 H CYS A 11 5.964 5.352 -0.634 1.00 0.00 H new ATOM 0 HA CYS A 11 3.994 5.653 1.588 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.073 2.986 0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.692 3.931 0.829 1.00 0.00 H new ATOM 151 N SER A 12 5.187 3.756 2.929 1.00 0.00 N ATOM 152 CA SER A 12 6.108 2.966 3.790 1.00 0.00 C ATOM 153 C SER A 12 5.776 1.479 3.639 1.00 0.00 C ATOM 154 O SER A 12 4.627 1.097 3.514 1.00 0.00 O ATOM 155 CB SER A 12 5.932 3.386 5.249 1.00 0.00 C ATOM 156 OG SER A 12 5.009 4.465 5.318 1.00 0.00 O ATOM 0 H SER A 12 4.256 3.906 3.317 1.00 0.00 H new ATOM 0 HA SER A 12 7.140 3.146 3.489 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.571 2.545 5.841 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.891 3.685 5.672 1.00 0.00 H new ATOM 0 HG SER A 12 4.892 4.736 6.252 1.00 0.00 H new ATOM 162 N LEU A 13 6.771 0.637 3.644 1.00 0.00 N ATOM 163 CA LEU A 13 6.514 -0.824 3.497 1.00 0.00 C ATOM 164 C LEU A 13 5.323 -1.235 4.362 1.00 0.00 C ATOM 165 O LEU A 13 4.656 -2.210 4.087 1.00 0.00 O ATOM 166 CB LEU A 13 7.755 -1.604 3.945 1.00 0.00 C ATOM 167 CG LEU A 13 8.783 -1.667 2.809 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.394 -2.777 1.836 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.829 -0.329 2.063 1.00 0.00 C ATOM 0 H LEU A 13 7.752 0.897 3.744 1.00 0.00 H new ATOM 0 HA LEU A 13 6.293 -1.045 2.453 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.198 -1.126 4.819 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.471 -2.613 4.244 1.00 0.00 H new ATOM 0 HG LEU A 13 9.767 -1.872 3.230 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.123 -2.824 1.027 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.374 -3.731 2.362 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.407 -2.569 1.423 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.562 -0.386 1.259 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.847 -0.112 1.644 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.111 0.464 2.756 1.00 0.00 H new ATOM 181 N TYR A 14 5.053 -0.511 5.414 1.00 0.00 N ATOM 182 CA TYR A 14 3.912 -0.884 6.295 1.00 0.00 C ATOM 183 C TYR A 14 2.594 -0.396 5.691 1.00 0.00 C ATOM 184 O TYR A 14 1.555 -0.991 5.895 1.00 0.00 O ATOM 185 CB TYR A 14 4.118 -0.266 7.686 1.00 0.00 C ATOM 186 CG TYR A 14 2.802 -0.198 8.432 1.00 0.00 C ATOM 187 CD1 TYR A 14 2.345 -1.311 9.153 1.00 0.00 C ATOM 188 CD2 TYR A 14 2.038 0.976 8.400 1.00 0.00 C ATOM 189 CE1 TYR A 14 1.125 -1.247 9.841 1.00 0.00 C ATOM 190 CE2 TYR A 14 0.820 1.040 9.089 1.00 0.00 C ATOM 191 CZ TYR A 14 0.363 -0.072 9.809 1.00 0.00 C ATOM 192 OH TYR A 14 -0.838 -0.009 10.484 1.00 0.00 O ATOM 0 H TYR A 14 5.572 0.319 5.700 1.00 0.00 H new ATOM 0 HA TYR A 14 3.869 -1.969 6.385 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.835 -0.860 8.253 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.540 0.734 7.588 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.933 -2.217 9.178 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.389 1.833 7.843 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.773 -2.104 10.396 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.233 1.946 9.065 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.237 0.877 10.359 1.00 0.00 H new ATOM 202 N GLN A 15 2.619 0.676 4.958 1.00 0.00 N ATOM 203 CA GLN A 15 1.348 1.181 4.366 1.00 0.00 C ATOM 204 C GLN A 15 0.886 0.246 3.234 1.00 0.00 C ATOM 205 O GLN A 15 -0.295 0.007 3.074 1.00 0.00 O ATOM 206 CB GLN A 15 1.532 2.621 3.856 1.00 0.00 C ATOM 207 CG GLN A 15 1.172 3.601 4.975 1.00 0.00 C ATOM 208 CD GLN A 15 1.998 4.880 4.819 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.608 5.102 3.792 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.046 5.737 5.803 1.00 0.00 N ATOM 0 H GLN A 15 3.453 1.222 4.742 1.00 0.00 H new ATOM 0 HA GLN A 15 0.576 1.193 5.135 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.562 2.778 3.537 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.899 2.795 2.986 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.108 3.836 4.939 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.365 3.147 5.947 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.534 5.552 6.666 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.595 6.591 5.709 1.00 0.00 H new ATOM 219 N LEU A 16 1.786 -0.327 2.464 1.00 0.00 N ATOM 220 CA LEU A 16 1.331 -1.252 1.392 1.00 0.00 C ATOM 221 C LEU A 16 1.166 -2.642 1.991 1.00 0.00 C ATOM 222 O LEU A 16 0.523 -3.506 1.424 1.00 0.00 O ATOM 223 CB LEU A 16 2.348 -1.275 0.260 1.00 0.00 C ATOM 224 CG LEU A 16 1.650 -1.355 -1.086 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.153 -2.783 -1.295 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.476 -0.374 -1.148 1.00 0.00 C ATOM 0 H LEU A 16 2.795 -0.193 2.535 1.00 0.00 H new ATOM 0 HA LEU A 16 0.378 -0.915 0.984 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.967 -0.379 0.302 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.015 -2.129 0.381 1.00 0.00 H new ATOM 0 HG LEU A 16 2.353 -1.086 -1.874 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.649 -2.855 -2.259 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.000 -3.469 -1.276 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.455 -3.045 -0.500 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.009 -0.448 -2.121 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.242 -0.616 -0.365 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.843 0.642 -1.002 1.00 0.00 H new ATOM 238 N GLU A 17 1.700 -2.851 3.164 1.00 0.00 N ATOM 239 CA GLU A 17 1.530 -4.166 3.828 1.00 0.00 C ATOM 240 C GLU A 17 0.146 -4.199 4.467 1.00 0.00 C ATOM 241 O GLU A 17 -0.193 -5.110 5.197 1.00 0.00 O ATOM 242 CB GLU A 17 2.603 -4.349 4.904 1.00 0.00 C ATOM 243 CG GLU A 17 2.839 -5.842 5.138 1.00 0.00 C ATOM 244 CD GLU A 17 2.755 -6.141 6.635 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.027 -5.441 7.319 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.422 -7.066 7.072 1.00 0.00 O ATOM 0 H GLU A 17 2.245 -2.166 3.687 1.00 0.00 H new ATOM 0 HA GLU A 17 1.629 -4.971 3.100 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.530 -3.867 4.594 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.289 -3.870 5.831 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.096 -6.428 4.597 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.816 -6.132 4.752 1.00 0.00 H new ATOM 253 N ASN A 18 -0.663 -3.208 4.191 1.00 0.00 N ATOM 254 CA ASN A 18 -2.029 -3.187 4.778 1.00 0.00 C ATOM 255 C ASN A 18 -3.065 -3.198 3.654 1.00 0.00 C ATOM 256 O ASN A 18 -4.226 -2.908 3.865 1.00 0.00 O ATOM 257 CB ASN A 18 -2.202 -1.926 5.626 1.00 0.00 C ATOM 258 CG ASN A 18 -2.853 -2.296 6.960 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.222 -2.888 7.812 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.098 -1.971 7.178 1.00 0.00 N ATOM 0 H ASN A 18 -0.435 -2.418 3.587 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.169 -4.066 5.408 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.234 -1.455 5.799 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.819 -1.200 5.096 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.541 -2.214 8.064 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.628 -1.474 6.462 1.00 0.00 H new ATOM 267 N TYR A 19 -2.660 -3.534 2.457 1.00 0.00 N ATOM 268 CA TYR A 19 -3.632 -3.561 1.329 1.00 0.00 C ATOM 269 C TYR A 19 -3.726 -4.974 0.752 1.00 0.00 C ATOM 270 O TYR A 19 -4.140 -5.167 -0.374 1.00 0.00 O ATOM 271 CB TYR A 19 -3.174 -2.593 0.239 1.00 0.00 C ATOM 272 CG TYR A 19 -3.431 -1.180 0.699 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.453 -0.492 1.429 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.652 -0.559 0.403 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.697 0.818 1.862 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.895 0.751 0.837 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.918 1.439 1.566 1.00 0.00 C ATOM 278 OH TYR A 19 -4.155 2.730 1.992 1.00 0.00 O ATOM 0 H TYR A 19 -1.703 -3.789 2.214 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.613 -3.261 1.696 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.113 -2.734 0.031 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.710 -2.790 -0.689 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.512 -0.971 1.658 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.406 -1.090 -0.160 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.944 1.350 2.424 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.836 1.230 0.609 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.048 3.011 1.703 1.00 0.00 H new ATOM 288 N CYS A 20 -3.353 -5.969 1.512 1.00 0.00 N ATOM 289 CA CYS A 20 -3.435 -7.360 0.991 1.00 0.00 C ATOM 290 C CYS A 20 -4.759 -7.990 1.424 1.00 0.00 C ATOM 291 O CYS A 20 -5.355 -7.599 2.408 1.00 0.00 O ATOM 292 CB CYS A 20 -2.273 -8.193 1.533 1.00 0.00 C ATOM 293 SG CYS A 20 -0.782 -7.174 1.628 1.00 0.00 S ATOM 0 H CYS A 20 -2.998 -5.878 2.464 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.379 -7.336 -0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.522 -8.583 2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.097 -9.053 0.886 1.00 0.00 H new ATOM 298 N ASN A 21 -5.227 -8.965 0.693 1.00 0.00 N ATOM 299 CA ASN A 21 -6.512 -9.624 1.056 1.00 0.00 C ATOM 300 C ASN A 21 -6.230 -10.806 1.986 1.00 0.00 C ATOM 301 O ASN A 21 -6.722 -11.886 1.704 1.00 0.00 O ATOM 302 CB ASN A 21 -7.202 -10.125 -0.214 1.00 0.00 C ATOM 303 CG ASN A 21 -8.691 -9.780 -0.160 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.386 -10.179 0.753 1.00 0.00 O ATOM 305 ND2 ASN A 21 -9.214 -9.053 -1.108 1.00 0.00 N ATOM 306 OXT ASN A 21 -5.526 -10.611 2.963 1.00 0.00 O ATOM 0 H ASN A 21 -4.773 -9.334 -0.142 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.160 -8.909 1.563 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.745 -9.669 -1.092 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.072 -11.203 -0.310 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.207 -8.819 -1.083 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.630 -8.718 -1.875 1.00 0.00 H new ATOM 366 N GLN B 4 8.303 3.149 -2.099 1.00 0.00 N ATOM 367 CA GLN B 4 7.873 3.400 -3.504 1.00 0.00 C ATOM 368 C GLN B 4 6.556 4.186 -3.526 1.00 0.00 C ATOM 369 O GLN B 4 5.647 3.922 -2.764 1.00 0.00 O ATOM 370 CB GLN B 4 7.681 2.062 -4.220 1.00 0.00 C ATOM 371 CG GLN B 4 9.046 1.429 -4.495 1.00 0.00 C ATOM 372 CD GLN B 4 8.987 0.630 -5.796 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.421 -0.444 -5.837 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.550 1.112 -6.870 1.00 0.00 N ATOM 0 HA GLN B 4 8.640 3.985 -4.011 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.075 1.394 -3.608 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.143 2.212 -5.156 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.810 2.203 -4.566 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.329 0.777 -3.669 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.025 2.014 -6.836 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.515 0.587 -7.744 1.00 0.00 H new ATOM 383 N HIS B 5 6.452 5.146 -4.407 1.00 0.00 N ATOM 384 CA HIS B 5 5.201 5.954 -4.509 1.00 0.00 C ATOM 385 C HIS B 5 4.446 5.528 -5.775 1.00 0.00 C ATOM 386 O HIS B 5 4.967 5.625 -6.869 1.00 0.00 O ATOM 387 CB HIS B 5 5.573 7.440 -4.595 1.00 0.00 C ATOM 388 CG HIS B 5 6.123 7.751 -5.960 1.00 0.00 C ATOM 389 ND1 HIS B 5 5.463 8.597 -6.824 1.00 0.00 N ATOM 390 CD2 HIS B 5 7.262 7.327 -6.591 1.00 0.00 C ATOM 391 CE1 HIS B 5 6.206 8.664 -7.938 1.00 0.00 C ATOM 392 NE2 HIS B 5 7.316 7.903 -7.842 1.00 0.00 N ATOM 0 H HIS B 5 7.186 5.407 -5.065 1.00 0.00 H new ATOM 0 HA HIS B 5 4.569 5.793 -3.636 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.695 8.056 -4.398 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.312 7.684 -3.831 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.997 6.653 -6.177 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.948 9.254 -8.805 1.00 0.00 H new ATOM 0 HE2 HIS B 5 8.043 7.780 -8.547 1.00 0.00 H new ATOM 400 N LEU B 6 3.236 5.034 -5.656 1.00 0.00 N ATOM 401 CA LEU B 6 2.522 4.597 -6.892 1.00 0.00 C ATOM 402 C LEU B 6 1.085 5.137 -6.974 1.00 0.00 C ATOM 403 O LEU B 6 0.490 5.518 -5.986 1.00 0.00 O ATOM 404 CB LEU B 6 2.475 3.086 -7.012 1.00 0.00 C ATOM 405 CG LEU B 6 3.001 2.386 -5.783 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.454 2.759 -5.512 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.126 2.729 -4.591 1.00 0.00 C ATOM 0 H LEU B 6 2.725 4.917 -4.781 1.00 0.00 H new ATOM 0 HA LEU B 6 3.100 5.015 -7.716 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.447 2.772 -7.191 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.059 2.776 -7.879 1.00 0.00 H new ATOM 0 HG LEU B 6 2.969 1.310 -5.954 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.803 2.238 -4.620 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.069 2.471 -6.365 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.531 3.835 -5.357 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.506 2.223 -3.703 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.139 3.807 -4.428 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.104 2.404 -4.784 1.00 0.00 H new ATOM 419 N CYS B 7 0.526 5.160 -8.171 1.00 0.00 N ATOM 420 CA CYS B 7 -0.871 5.658 -8.351 1.00 0.00 C ATOM 421 C CYS B 7 -1.727 4.608 -9.096 1.00 0.00 C ATOM 422 O CYS B 7 -2.367 3.788 -8.479 1.00 0.00 O ATOM 423 CB CYS B 7 -0.849 6.973 -9.142 1.00 0.00 C ATOM 424 SG CYS B 7 0.539 7.992 -8.592 1.00 0.00 S ATOM 0 H CYS B 7 0.985 4.853 -9.028 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.314 5.832 -7.370 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.760 6.766 -10.208 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.786 7.510 -8.999 1.00 0.00 H new ATOM 429 N GLY B 8 -1.766 4.630 -10.409 1.00 0.00 N ATOM 430 CA GLY B 8 -2.611 3.637 -11.152 1.00 0.00 C ATOM 431 C GLY B 8 -2.042 2.224 -11.001 1.00 0.00 C ATOM 432 O GLY B 8 -1.799 1.757 -9.903 1.00 0.00 O ATOM 0 H GLY B 8 -1.253 5.288 -10.995 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.633 3.666 -10.773 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.655 3.906 -12.207 1.00 0.00 H new ATOM 436 N SER B 9 -1.827 1.536 -12.098 1.00 0.00 N ATOM 437 CA SER B 9 -1.267 0.156 -12.013 1.00 0.00 C ATOM 438 C SER B 9 -0.139 0.169 -10.991 1.00 0.00 C ATOM 439 O SER B 9 0.064 -0.771 -10.247 1.00 0.00 O ATOM 440 CB SER B 9 -0.719 -0.260 -13.379 1.00 0.00 C ATOM 441 OG SER B 9 -1.167 -1.575 -13.684 1.00 0.00 O ATOM 0 H SER B 9 -2.015 1.872 -13.043 1.00 0.00 H new ATOM 0 HA SER B 9 -2.041 -0.551 -11.715 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.054 0.438 -14.146 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.370 -0.227 -13.372 1.00 0.00 H new ATOM 0 HG SER B 9 -0.819 -1.844 -14.560 1.00 0.00 H new ATOM 447 N ASP B 10 0.576 1.256 -10.938 1.00 0.00 N ATOM 448 CA ASP B 10 1.678 1.384 -9.957 1.00 0.00 C ATOM 449 C ASP B 10 1.145 0.984 -8.577 1.00 0.00 C ATOM 450 O ASP B 10 1.823 0.317 -7.820 1.00 0.00 O ATOM 451 CB ASP B 10 2.190 2.825 -9.999 1.00 0.00 C ATOM 452 CG ASP B 10 3.719 2.825 -10.083 1.00 0.00 C ATOM 453 OD1 ASP B 10 4.261 1.892 -10.653 1.00 0.00 O ATOM 454 OD2 ASP B 10 4.321 3.759 -9.579 1.00 0.00 O ATOM 0 H ASP B 10 0.440 2.068 -11.540 1.00 0.00 H new ATOM 0 HA ASP B 10 2.516 0.726 -10.190 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.769 3.346 -10.858 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.865 3.363 -9.109 1.00 0.00 H new ATOM 459 N LEU B 11 -0.084 1.317 -8.255 1.00 0.00 N ATOM 460 CA LEU B 11 -0.636 0.862 -6.944 1.00 0.00 C ATOM 461 C LEU B 11 -0.790 -0.651 -7.050 1.00 0.00 C ATOM 462 O LEU B 11 -0.305 -1.414 -6.239 1.00 0.00 O ATOM 463 CB LEU B 11 -2.045 1.442 -6.722 1.00 0.00 C ATOM 464 CG LEU B 11 -2.129 2.363 -5.493 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.093 1.982 -4.423 1.00 0.00 C ATOM 466 CD2 LEU B 11 -1.923 3.806 -5.953 1.00 0.00 C ATOM 0 H LEU B 11 -0.715 1.873 -8.832 1.00 0.00 H new ATOM 0 HA LEU B 11 0.018 1.177 -6.131 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.346 2.000 -7.609 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.755 0.623 -6.605 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.111 2.252 -5.033 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.185 2.656 -3.571 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.268 0.957 -4.095 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.090 2.062 -4.843 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.980 4.474 -5.093 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.944 3.902 -6.423 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.698 4.073 -6.671 1.00 0.00 H new ATOM 491 N GLU B 13 0.704 -2.578 -8.454 1.00 0.00 N ATOM 492 CA GLU B 13 2.030 -3.258 -8.426 1.00 0.00 C ATOM 493 C GLU B 13 2.519 -3.393 -6.990 1.00 0.00 C ATOM 494 O GLU B 13 2.841 -4.472 -6.545 1.00 0.00 O ATOM 495 CB GLU B 13 3.056 -2.456 -9.221 1.00 0.00 C ATOM 496 CG GLU B 13 3.446 -3.225 -10.484 1.00 0.00 C ATOM 497 CD GLU B 13 4.386 -2.367 -11.334 1.00 0.00 C ATOM 498 OE1 GLU B 13 4.747 -1.294 -10.882 1.00 0.00 O ATOM 499 OE2 GLU B 13 4.729 -2.800 -12.423 1.00 0.00 O ATOM 0 HA GLU B 13 1.915 -4.246 -8.872 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.643 -1.483 -9.489 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.939 -2.270 -8.610 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.934 -4.162 -10.216 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.554 -3.482 -11.056 1.00 0.00 H new ATOM 506 N ALA B 14 2.576 -2.318 -6.251 1.00 0.00 N ATOM 507 CA ALA B 14 3.042 -2.427 -4.844 1.00 0.00 C ATOM 508 C ALA B 14 2.299 -3.598 -4.216 1.00 0.00 C ATOM 509 O ALA B 14 2.880 -4.480 -3.614 1.00 0.00 O ATOM 510 CB ALA B 14 2.724 -1.131 -4.100 1.00 0.00 C ATOM 0 H ALA B 14 2.322 -1.379 -6.559 1.00 0.00 H new ATOM 0 HA ALA B 14 4.119 -2.590 -4.794 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.066 -1.211 -3.068 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.231 -0.298 -4.587 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.648 -0.958 -4.114 1.00 0.00 H new ATOM 516 N LEU B 15 1.014 -3.624 -4.402 1.00 0.00 N ATOM 517 CA LEU B 15 0.202 -4.754 -3.871 1.00 0.00 C ATOM 518 C LEU B 15 0.652 -6.049 -4.559 1.00 0.00 C ATOM 519 O LEU B 15 0.696 -7.102 -3.957 1.00 0.00 O ATOM 520 CB LEU B 15 -1.282 -4.552 -4.204 1.00 0.00 C ATOM 521 CG LEU B 15 -1.726 -3.098 -3.958 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.242 -3.024 -4.082 1.00 0.00 C ATOM 523 CD2 LEU B 15 -1.329 -2.600 -2.559 1.00 0.00 C ATOM 0 H LEU B 15 0.485 -2.909 -4.901 1.00 0.00 H new ATOM 0 HA LEU B 15 0.338 -4.803 -2.791 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.461 -4.816 -5.246 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.887 -5.225 -3.596 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.231 -2.467 -4.696 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.572 -1.999 -3.910 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.541 -3.338 -5.082 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.700 -3.681 -3.343 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.663 -1.570 -2.431 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.797 -3.230 -1.802 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.245 -2.646 -2.450 1.00 0.00 H new ATOM 535 N TYR B 16 0.965 -5.975 -5.832 1.00 0.00 N ATOM 536 CA TYR B 16 1.386 -7.202 -6.577 1.00 0.00 C ATOM 537 C TYR B 16 2.835 -7.562 -6.235 1.00 0.00 C ATOM 538 O TYR B 16 3.240 -8.701 -6.348 1.00 0.00 O ATOM 539 CB TYR B 16 1.278 -6.940 -8.080 1.00 0.00 C ATOM 540 CG TYR B 16 0.058 -7.632 -8.644 1.00 0.00 C ATOM 541 CD1 TYR B 16 -0.167 -8.994 -8.391 1.00 0.00 C ATOM 542 CD2 TYR B 16 -0.848 -6.908 -9.429 1.00 0.00 C ATOM 543 CE1 TYR B 16 -1.300 -9.626 -8.925 1.00 0.00 C ATOM 544 CE2 TYR B 16 -1.979 -7.540 -9.961 1.00 0.00 C ATOM 545 CZ TYR B 16 -2.206 -8.899 -9.709 1.00 0.00 C ATOM 546 OH TYR B 16 -3.320 -9.519 -10.235 1.00 0.00 O ATOM 0 H TYR B 16 0.947 -5.118 -6.385 1.00 0.00 H new ATOM 0 HA TYR B 16 0.736 -8.029 -6.291 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.216 -5.868 -8.266 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.175 -7.299 -8.585 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.531 -9.554 -7.786 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.674 -5.860 -9.625 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.474 -10.674 -8.732 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.676 -6.979 -10.566 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.842 -8.870 -10.752 1.00 0.00 H new ATOM 556 N LEU B 17 3.621 -6.608 -5.820 1.00 0.00 N ATOM 557 CA LEU B 17 5.036 -6.913 -5.478 1.00 0.00 C ATOM 558 C LEU B 17 5.161 -7.040 -3.970 1.00 0.00 C ATOM 559 O LEU B 17 6.104 -7.606 -3.454 1.00 0.00 O ATOM 560 CB LEU B 17 5.936 -5.783 -5.959 1.00 0.00 C ATOM 561 CG LEU B 17 6.492 -6.143 -7.335 1.00 0.00 C ATOM 562 CD1 LEU B 17 7.241 -7.476 -7.255 1.00 0.00 C ATOM 563 CD2 LEU B 17 5.337 -6.268 -8.329 1.00 0.00 C ATOM 0 H LEU B 17 3.345 -5.633 -5.703 1.00 0.00 H new ATOM 0 HA LEU B 17 5.336 -7.844 -5.960 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.374 -4.851 -6.012 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.751 -5.624 -5.253 1.00 0.00 H new ATOM 0 HG LEU B 17 7.178 -5.363 -7.665 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.637 -7.731 -8.238 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.063 -7.389 -6.544 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.557 -8.258 -6.925 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.730 -6.525 -9.313 1.00 0.00 H new ATOM 0 HD22 LEU B 17 4.653 -7.049 -7.996 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.803 -5.319 -8.388 1.00 0.00 H new ATOM 575 N VAL B 18 4.214 -6.507 -3.259 1.00 0.00 N ATOM 576 CA VAL B 18 4.267 -6.580 -1.784 1.00 0.00 C ATOM 577 C VAL B 18 3.621 -7.884 -1.312 1.00 0.00 C ATOM 578 O VAL B 18 4.242 -8.693 -0.651 1.00 0.00 O ATOM 579 CB VAL B 18 3.501 -5.395 -1.211 1.00 0.00 C ATOM 580 CG1 VAL B 18 3.314 -5.607 0.284 1.00 0.00 C ATOM 581 CG2 VAL B 18 4.294 -4.108 -1.441 1.00 0.00 C ATOM 0 H VAL B 18 3.402 -6.022 -3.641 1.00 0.00 H new ATOM 0 HA VAL B 18 5.303 -6.553 -1.446 1.00 0.00 H new ATOM 0 HB VAL B 18 2.532 -5.313 -1.703 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.766 -4.764 0.705 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.753 -6.526 0.454 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.289 -5.683 0.765 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.743 -3.262 -1.030 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.263 -4.184 -0.947 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.443 -3.958 -2.510 1.00 0.00 H new ATOM 591 N CYS B 19 2.377 -8.093 -1.645 1.00 0.00 N ATOM 592 CA CYS B 19 1.685 -9.340 -1.218 1.00 0.00 C ATOM 593 C CYS B 19 1.385 -10.194 -2.451 1.00 0.00 C ATOM 594 O CYS B 19 2.073 -11.156 -2.737 1.00 0.00 O ATOM 595 CB CYS B 19 0.374 -8.970 -0.518 1.00 0.00 C ATOM 596 SG CYS B 19 0.719 -8.453 1.183 1.00 0.00 S ATOM 0 H CYS B 19 1.808 -7.451 -2.197 1.00 0.00 H new ATOM 0 HA CYS B 19 2.319 -9.902 -0.532 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.125 -8.166 -1.059 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.304 -9.823 -0.519 1.00 0.00 H new ATOM 601 N GLY B 20 0.374 -9.840 -3.194 1.00 0.00 N ATOM 602 CA GLY B 20 0.039 -10.619 -4.420 1.00 0.00 C ATOM 603 C GLY B 20 -0.738 -11.891 -4.060 1.00 0.00 C ATOM 604 O GLY B 20 -1.942 -11.871 -3.901 1.00 0.00 O ATOM 0 H GLY B 20 -0.236 -9.044 -3.006 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.554 -10.004 -5.097 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.954 -10.884 -4.950 1.00 0.00 H new ATOM 608 N GLU B 21 -0.057 -13.000 -3.955 1.00 0.00 N ATOM 609 CA GLU B 21 -0.748 -14.285 -3.634 1.00 0.00 C ATOM 610 C GLU B 21 -1.733 -14.096 -2.477 1.00 0.00 C ATOM 611 O GLU B 21 -2.668 -14.859 -2.321 1.00 0.00 O ATOM 612 CB GLU B 21 0.291 -15.340 -3.251 1.00 0.00 C ATOM 613 CG GLU B 21 1.236 -14.769 -2.194 1.00 0.00 C ATOM 614 CD GLU B 21 1.131 -15.601 -0.914 1.00 0.00 C ATOM 615 OE1 GLU B 21 0.989 -16.807 -1.026 1.00 0.00 O ATOM 616 OE2 GLU B 21 1.197 -15.017 0.155 1.00 0.00 O ATOM 0 H GLU B 21 0.953 -13.073 -4.078 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.302 -14.612 -4.514 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -0.205 -16.231 -2.866 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.856 -15.645 -4.132 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.261 -14.779 -2.564 1.00 0.00 H new ATOM 0 HG3 GLU B 21 0.982 -13.729 -1.987 1.00 0.00 H new ATOM 623 N ARG B 22 -1.541 -13.097 -1.664 1.00 0.00 N ATOM 624 CA ARG B 22 -2.479 -12.881 -0.526 1.00 0.00 C ATOM 625 C ARG B 22 -3.726 -12.152 -1.029 1.00 0.00 C ATOM 626 O ARG B 22 -4.752 -12.133 -0.379 1.00 0.00 O ATOM 627 CB ARG B 22 -1.794 -12.035 0.547 1.00 0.00 C ATOM 628 CG ARG B 22 -0.988 -12.940 1.481 1.00 0.00 C ATOM 629 CD ARG B 22 -1.938 -13.664 2.435 1.00 0.00 C ATOM 630 NE ARG B 22 -1.444 -15.051 2.665 1.00 0.00 N ATOM 631 CZ ARG B 22 -0.864 -15.357 3.792 1.00 0.00 C ATOM 632 NH1 ARG B 22 0.316 -14.872 4.069 1.00 0.00 N ATOM 633 NH2 ARG B 22 -1.460 -16.149 4.640 1.00 0.00 N ATOM 0 H ARG B 22 -0.779 -12.423 -1.736 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.764 -13.844 -0.101 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.137 -11.301 0.080 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.539 -11.480 1.117 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.418 -13.664 0.900 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.269 -12.348 2.047 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.001 -13.127 3.381 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.944 -13.689 2.015 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.560 -15.760 1.941 1.00 0.00 H new ATOM 0 HH11 ARG B 22 0.783 -14.255 3.404 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.771 -15.110 4.950 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -2.381 -16.530 4.422 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -1.005 -16.388 5.521 1.00 0.00 H new ATOM 647 N GLY B 23 -3.643 -11.547 -2.182 1.00 0.00 N ATOM 648 CA GLY B 23 -4.822 -10.818 -2.727 1.00 0.00 C ATOM 649 C GLY B 23 -4.692 -9.323 -2.401 1.00 0.00 C ATOM 650 O GLY B 23 -4.078 -8.955 -1.422 1.00 0.00 O ATOM 0 H GLY B 23 -2.810 -11.526 -2.770 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.886 -10.962 -3.806 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -5.741 -11.217 -2.297 1.00 0.00 H new ATOM 654 N PHE B 24 -5.277 -8.452 -3.188 1.00 0.00 N ATOM 655 CA PHE B 24 -5.187 -6.994 -2.863 1.00 0.00 C ATOM 656 C PHE B 24 -6.404 -6.266 -3.438 1.00 0.00 C ATOM 657 O PHE B 24 -6.801 -6.491 -4.563 1.00 0.00 O ATOM 658 CB PHE B 24 -3.906 -6.377 -3.442 1.00 0.00 C ATOM 659 CG PHE B 24 -3.899 -6.468 -4.956 1.00 0.00 C ATOM 660 CD1 PHE B 24 -4.704 -5.607 -5.724 1.00 0.00 C ATOM 661 CD2 PHE B 24 -3.087 -7.413 -5.596 1.00 0.00 C ATOM 662 CE1 PHE B 24 -4.692 -5.699 -7.119 1.00 0.00 C ATOM 663 CE2 PHE B 24 -3.078 -7.503 -6.992 1.00 0.00 C ATOM 664 CZ PHE B 24 -3.882 -6.645 -7.755 1.00 0.00 C ATOM 0 H PHE B 24 -5.805 -8.683 -4.029 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.164 -6.886 -1.779 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.829 -5.334 -3.136 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.034 -6.892 -3.038 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.331 -4.875 -5.236 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.466 -8.074 -5.010 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.310 -5.037 -7.707 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.451 -8.234 -7.482 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.876 -6.714 -8.833 1.00 0.00 H new ATOM 674 N PHE B 25 -7.005 -5.395 -2.671 1.00 0.00 N ATOM 675 CA PHE B 25 -8.199 -4.656 -3.180 1.00 0.00 C ATOM 676 C PHE B 25 -7.800 -3.239 -3.604 1.00 0.00 C ATOM 677 O PHE B 25 -7.147 -2.521 -2.874 1.00 0.00 O ATOM 678 CB PHE B 25 -9.288 -4.571 -2.100 1.00 0.00 C ATOM 679 CG PHE B 25 -8.692 -4.771 -0.727 1.00 0.00 C ATOM 680 CD1 PHE B 25 -8.138 -3.684 -0.036 1.00 0.00 C ATOM 681 CD2 PHE B 25 -8.702 -6.043 -0.141 1.00 0.00 C ATOM 682 CE1 PHE B 25 -7.594 -3.872 1.242 1.00 0.00 C ATOM 683 CE2 PHE B 25 -8.156 -6.231 1.136 1.00 0.00 C ATOM 684 CZ PHE B 25 -7.603 -5.145 1.827 1.00 0.00 C ATOM 0 H PHE B 25 -6.723 -5.164 -1.718 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.592 -5.200 -4.039 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.782 -3.601 -2.150 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.051 -5.327 -2.285 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.130 -2.703 -0.488 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.131 -6.879 -0.673 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.168 -3.035 1.776 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.162 -7.212 1.587 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.183 -5.289 2.812 1.00 0.00 H new ATOM 694 N TYR B 26 -8.203 -2.832 -4.776 1.00 0.00 N ATOM 695 CA TYR B 26 -7.866 -1.460 -5.253 1.00 0.00 C ATOM 696 C TYR B 26 -9.164 -0.707 -5.563 1.00 0.00 C ATOM 697 O TYR B 26 -9.577 -0.604 -6.701 1.00 0.00 O ATOM 698 CB TYR B 26 -7.014 -1.556 -6.520 1.00 0.00 C ATOM 699 CG TYR B 26 -6.949 -0.210 -7.203 1.00 0.00 C ATOM 700 CD1 TYR B 26 -7.077 0.966 -6.453 1.00 0.00 C ATOM 701 CD2 TYR B 26 -6.758 -0.138 -8.590 1.00 0.00 C ATOM 702 CE1 TYR B 26 -7.014 2.214 -7.089 1.00 0.00 C ATOM 703 CE2 TYR B 26 -6.696 1.108 -9.225 1.00 0.00 C ATOM 704 CZ TYR B 26 -6.824 2.284 -8.476 1.00 0.00 C ATOM 705 OH TYR B 26 -6.763 3.510 -9.105 1.00 0.00 O ATOM 0 H TYR B 26 -8.753 -3.392 -5.427 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.307 -0.928 -4.483 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.009 -1.894 -6.267 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.438 -2.297 -7.198 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.224 0.911 -5.384 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.659 -1.044 -9.169 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.112 3.121 -6.511 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.549 1.162 -10.294 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.626 3.378 -10.066 1.00 0.00 H new ATOM 715 N THR B 27 -9.813 -0.186 -4.557 1.00 0.00 N ATOM 716 CA THR B 27 -11.087 0.553 -4.792 1.00 0.00 C ATOM 717 C THR B 27 -10.939 1.468 -6.013 1.00 0.00 C ATOM 718 O THR B 27 -10.119 2.364 -6.036 1.00 0.00 O ATOM 719 CB THR B 27 -11.425 1.389 -3.554 1.00 0.00 C ATOM 720 OG1 THR B 27 -12.472 2.297 -3.867 1.00 0.00 O ATOM 721 CG2 THR B 27 -10.186 2.168 -3.107 1.00 0.00 C ATOM 0 H THR B 27 -9.516 -0.240 -3.583 1.00 0.00 H new ATOM 0 HA THR B 27 -11.891 -0.159 -4.978 1.00 0.00 H new ATOM 0 HB THR B 27 -11.746 0.730 -2.748 1.00 0.00 H new ATOM 0 HG1 THR B 27 -12.690 2.831 -3.075 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.428 2.762 -2.226 1.00 0.00 H new ATOM 0 HG22 THR B 27 -9.385 1.470 -2.865 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.861 2.828 -3.912 1.00 0.00 H new