USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -164:sc= 0 (180deg=-0.0964) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc=-0.00128 X(o=-0.0013,f=0) USER MOD Single : A 16 THR OG1 : rot 47:sc= 0.331 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc=-0.00294 X(o=-0.0029,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.402 2.685 4.419 1.00 0.00 N ATOM 2 CA CYS A 1 2.433 3.435 3.638 1.00 0.00 C ATOM 3 C CYS A 1 1.254 3.788 4.547 1.00 0.00 C ATOM 4 O CYS A 1 0.835 4.943 4.608 1.00 0.00 O ATOM 5 CB CYS A 1 1.984 2.660 2.397 1.00 0.00 C ATOM 6 SG CYS A 1 3.348 2.039 1.347 1.00 0.00 S ATOM 0 H3 CYS A 1 4.313 2.668 3.918 1.00 0.00 H new ATOM 0 HA CYS A 1 2.892 4.351 3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.374 1.814 2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.345 3.305 1.794 1.00 0.00 H new ATOM 11 N GLY A 2 0.750 2.771 5.232 1.00 0.00 N ATOM 12 CA GLY A 2 -0.372 2.959 6.134 1.00 0.00 C ATOM 13 C GLY A 2 -1.700 2.706 5.418 1.00 0.00 C ATOM 14 O GLY A 2 -2.618 2.123 5.992 1.00 0.00 O ATOM 0 H GLY A 2 1.099 1.814 5.180 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.278 2.282 6.983 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.357 3.974 6.532 1.00 0.00 H new ATOM 18 N GLU A 3 -1.761 3.157 4.173 1.00 0.00 N ATOM 19 CA GLU A 3 -2.961 2.988 3.373 1.00 0.00 C ATOM 20 C GLU A 3 -3.153 1.513 3.010 1.00 0.00 C ATOM 21 O GLU A 3 -2.229 0.712 3.145 1.00 0.00 O ATOM 22 CB GLU A 3 -2.911 3.859 2.116 1.00 0.00 C ATOM 23 CG GLU A 3 -1.684 3.524 1.266 1.00 0.00 C ATOM 24 CD GLU A 3 -2.015 3.593 -0.226 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.163 3.236 -0.569 1.00 0.00 O ATOM 26 OE2 GLU A 3 -1.114 4.000 -0.990 1.00 0.00 O ATOM 0 H GLU A 3 -0.997 3.640 3.699 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.817 3.312 3.965 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.817 3.709 1.529 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.886 4.911 2.399 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.877 4.220 1.496 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.325 2.526 1.517 1.00 0.00 H new ATOM 33 N THR A 4 -4.358 1.200 2.555 1.00 0.00 N ATOM 34 CA THR A 4 -4.682 -0.164 2.173 1.00 0.00 C ATOM 35 C THR A 4 -5.350 -0.185 0.797 1.00 0.00 C ATOM 36 O THR A 4 -6.016 0.774 0.410 1.00 0.00 O ATOM 37 CB THR A 4 -5.545 -0.773 3.279 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.442 0.276 3.636 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.755 -1.039 4.560 1.00 0.00 C ATOM 0 H THR A 4 -5.121 1.867 2.442 1.00 0.00 H new ATOM 0 HA THR A 4 -3.783 -0.773 2.073 1.00 0.00 H new ATOM 0 HB THR A 4 -5.984 -1.705 2.924 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.041 -0.033 4.347 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.416 -1.471 5.312 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.942 -1.734 4.349 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.343 -0.102 4.935 1.00 0.00 H new ATOM 47 N CYS A 5 -5.150 -1.291 0.095 1.00 0.00 N ATOM 48 CA CYS A 5 -5.725 -1.452 -1.229 1.00 0.00 C ATOM 49 C CYS A 5 -6.696 -2.634 -1.192 1.00 0.00 C ATOM 50 O CYS A 5 -6.658 -3.501 -2.064 1.00 0.00 O ATOM 51 CB CYS A 5 -4.645 -1.634 -2.298 1.00 0.00 C ATOM 52 SG CYS A 5 -3.782 -3.246 -2.248 1.00 0.00 S ATOM 0 H CYS A 5 -4.597 -2.085 0.419 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.266 -0.547 -1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.101 -1.512 -3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.907 -0.839 -2.189 1.00 0.00 H new ATOM 57 N THR A 6 -7.544 -2.631 -0.172 1.00 0.00 N ATOM 58 CA THR A 6 -8.523 -3.692 -0.010 1.00 0.00 C ATOM 59 C THR A 6 -9.242 -3.961 -1.333 1.00 0.00 C ATOM 60 O THR A 6 -9.746 -5.061 -1.558 1.00 0.00 O ATOM 61 CB THR A 6 -9.467 -3.295 1.125 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.864 -3.853 2.290 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.823 -3.997 1.033 1.00 0.00 C ATOM 0 H THR A 6 -7.572 -1.911 0.549 1.00 0.00 H new ATOM 0 HA THR A 6 -8.045 -4.633 0.261 1.00 0.00 H new ATOM 0 HB THR A 6 -9.617 -2.215 1.111 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.411 -3.641 3.075 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.454 -3.679 1.863 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.304 -3.736 0.090 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.678 -5.076 1.080 1.00 0.00 H new ATOM 71 N LEU A 7 -9.268 -2.938 -2.175 1.00 0.00 N ATOM 72 CA LEU A 7 -9.917 -3.050 -3.470 1.00 0.00 C ATOM 73 C LEU A 7 -8.885 -3.468 -4.520 1.00 0.00 C ATOM 74 O LEU A 7 -9.229 -4.103 -5.514 1.00 0.00 O ATOM 75 CB LEU A 7 -10.654 -1.754 -3.814 1.00 0.00 C ATOM 76 CG LEU A 7 -11.192 -0.953 -2.626 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.905 0.316 -3.097 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.092 -1.820 -1.742 1.00 0.00 C ATOM 0 H LEU A 7 -8.850 -2.027 -1.985 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.681 -3.827 -3.447 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.978 -1.115 -4.382 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.489 -1.998 -4.471 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.345 -0.639 -2.015 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.277 0.866 -2.233 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.206 0.942 -3.652 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.741 0.046 -3.743 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.461 -1.227 -0.905 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.936 -2.184 -2.328 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.521 -2.667 -1.362 1.00 0.00 H new ATOM 90 N GLY A 8 -7.680 -3.074 -4.281 1.00 0.00 N ATOM 91 CA GLY A 8 -6.578 -3.420 -5.162 1.00 0.00 C ATOM 92 C GLY A 8 -5.862 -2.163 -5.663 1.00 0.00 C ATOM 93 O GLY A 8 -4.947 -2.251 -6.480 1.00 0.00 O ATOM 0 H GLY A 8 -7.415 -2.505 -3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.871 -4.059 -4.633 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.952 -3.993 -6.011 1.00 0.00 H new ATOM 97 N THR A 9 -6.307 -1.025 -5.152 1.00 0.00 N ATOM 98 CA THR A 9 -5.720 0.248 -5.537 1.00 0.00 C ATOM 99 C THR A 9 -5.091 0.934 -4.323 1.00 0.00 C ATOM 100 O THR A 9 -5.469 0.658 -3.185 1.00 0.00 O ATOM 101 CB THR A 9 -6.807 1.084 -6.213 1.00 0.00 C ATOM 102 OG1 THR A 9 -7.169 0.321 -7.361 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.264 2.393 -6.793 1.00 0.00 C ATOM 0 H THR A 9 -7.067 -0.957 -4.475 1.00 0.00 H new ATOM 0 HA THR A 9 -4.907 0.110 -6.249 1.00 0.00 H new ATOM 0 HB THR A 9 -7.595 1.305 -5.493 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.872 0.790 -7.858 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.077 2.948 -7.261 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.829 2.992 -5.993 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.500 2.172 -7.538 1.00 0.00 H new ATOM 111 N CYS A 10 -4.143 1.816 -4.607 1.00 0.00 N ATOM 112 CA CYS A 10 -3.459 2.544 -3.552 1.00 0.00 C ATOM 113 C CYS A 10 -3.651 4.041 -3.799 1.00 0.00 C ATOM 114 O CYS A 10 -3.760 4.476 -4.944 1.00 0.00 O ATOM 115 CB CYS A 10 -1.979 2.165 -3.471 1.00 0.00 C ATOM 116 SG CYS A 10 -1.651 0.491 -2.805 1.00 0.00 S ATOM 0 H CYS A 10 -3.833 2.042 -5.552 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.888 2.278 -2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.545 2.235 -4.468 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.465 2.896 -2.847 1.00 0.00 H new ATOM 121 N TYR A 11 -3.688 4.789 -2.706 1.00 0.00 N ATOM 122 CA TYR A 11 -3.866 6.229 -2.790 1.00 0.00 C ATOM 123 C TYR A 11 -2.516 6.948 -2.808 1.00 0.00 C ATOM 124 O TYR A 11 -2.348 7.943 -3.511 1.00 0.00 O ATOM 125 CB TYR A 11 -4.628 6.634 -1.527 1.00 0.00 C ATOM 126 CG TYR A 11 -6.140 6.407 -1.612 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.647 5.468 -2.489 1.00 0.00 C ATOM 128 CD2 TYR A 11 -6.994 7.138 -0.814 1.00 0.00 C ATOM 129 CE1 TYR A 11 -8.069 5.254 -2.569 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.416 6.924 -0.894 1.00 0.00 C ATOM 131 CZ TYR A 11 -8.884 5.992 -1.768 1.00 0.00 C ATOM 132 OH TYR A 11 -10.226 5.790 -1.844 1.00 0.00 O ATOM 0 H TYR A 11 -3.598 4.425 -1.757 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.397 6.497 -3.703 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.234 6.071 -0.681 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.440 7.688 -1.324 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.978 4.895 -3.114 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.596 7.872 -0.128 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.479 4.523 -3.250 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.095 7.490 -0.274 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.683 6.386 -1.214 1.00 0.00 H new ATOM 142 N THR A 12 -1.588 6.416 -2.026 1.00 0.00 N ATOM 143 CA THR A 12 -0.258 6.994 -1.944 1.00 0.00 C ATOM 144 C THR A 12 0.625 6.466 -3.076 1.00 0.00 C ATOM 145 O THR A 12 0.992 5.293 -3.086 1.00 0.00 O ATOM 146 CB THR A 12 0.301 6.700 -0.550 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.588 7.380 0.331 1.00 0.00 O ATOM 148 CG2 THR A 12 1.654 7.372 -0.307 1.00 0.00 C ATOM 0 H THR A 12 -1.731 5.591 -1.444 1.00 0.00 H new ATOM 0 HA THR A 12 -0.289 8.075 -2.076 1.00 0.00 H new ATOM 0 HB THR A 12 0.403 5.623 -0.420 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.300 7.241 1.257 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.005 7.131 0.696 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.376 7.012 -1.040 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.546 8.452 -0.404 1.00 0.00 H new ATOM 156 N GLN A 13 0.941 7.358 -4.003 1.00 0.00 N ATOM 157 CA GLN A 13 1.773 6.997 -5.138 1.00 0.00 C ATOM 158 C GLN A 13 3.161 6.563 -4.661 1.00 0.00 C ATOM 159 O GLN A 13 3.658 7.061 -3.653 1.00 0.00 O ATOM 160 CB GLN A 13 1.873 8.152 -6.136 1.00 0.00 C ATOM 161 CG GLN A 13 0.643 8.199 -7.045 1.00 0.00 C ATOM 162 CD GLN A 13 0.533 9.553 -7.748 1.00 0.00 C ATOM 163 OE1 GLN A 13 1.303 9.887 -8.633 1.00 0.00 O ATOM 164 NE2 GLN A 13 -0.467 10.312 -7.306 1.00 0.00 N ATOM 0 H GLN A 13 0.635 8.331 -3.991 1.00 0.00 H new ATOM 0 HA GLN A 13 1.307 6.157 -5.652 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.968 9.095 -5.598 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.773 8.038 -6.741 1.00 0.00 H new ATOM 0 HG2 GLN A 13 0.704 7.403 -7.788 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.256 8.017 -6.456 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.075 9.971 -6.561 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.625 11.234 -7.712 1.00 0.00 H new ATOM 173 N GLY A 14 3.746 5.639 -5.409 1.00 0.00 N ATOM 174 CA GLY A 14 5.066 5.133 -5.075 1.00 0.00 C ATOM 175 C GLY A 14 4.968 3.863 -4.225 1.00 0.00 C ATOM 176 O GLY A 14 5.938 3.117 -4.103 1.00 0.00 O ATOM 0 H GLY A 14 3.330 5.228 -6.245 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.620 4.921 -5.989 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.625 5.896 -4.533 1.00 0.00 H new ATOM 180 N CYS A 15 3.788 3.659 -3.658 1.00 0.00 N ATOM 181 CA CYS A 15 3.551 2.494 -2.824 1.00 0.00 C ATOM 182 C CYS A 15 2.869 1.422 -3.676 1.00 0.00 C ATOM 183 O CYS A 15 1.982 1.728 -4.472 1.00 0.00 O ATOM 184 CB CYS A 15 2.727 2.845 -1.583 1.00 0.00 C ATOM 185 SG CYS A 15 3.711 3.337 -0.121 1.00 0.00 S ATOM 0 H CYS A 15 2.986 4.281 -3.760 1.00 0.00 H new ATOM 0 HA CYS A 15 4.502 2.111 -2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.046 3.658 -1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.113 1.985 -1.317 1.00 0.00 H new ATOM 190 N THR A 16 3.311 0.188 -3.482 1.00 0.00 N ATOM 191 CA THR A 16 2.755 -0.931 -4.225 1.00 0.00 C ATOM 192 C THR A 16 1.561 -1.527 -3.476 1.00 0.00 C ATOM 193 O THR A 16 1.568 -1.602 -2.248 1.00 0.00 O ATOM 194 CB THR A 16 3.879 -1.937 -4.475 1.00 0.00 C ATOM 195 OG1 THR A 16 4.706 -1.829 -3.320 1.00 0.00 O ATOM 196 CG2 THR A 16 4.794 -1.519 -5.628 1.00 0.00 C ATOM 0 H THR A 16 4.047 -0.062 -2.822 1.00 0.00 H new ATOM 0 HA THR A 16 2.366 -0.610 -5.191 1.00 0.00 H new ATOM 0 HB THR A 16 3.448 -2.915 -4.689 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.147 -1.845 -2.515 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.574 -2.268 -5.763 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.210 -1.435 -6.544 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.251 -0.556 -5.399 1.00 0.00 H new ATOM 204 N CYS A 17 0.564 -1.935 -4.246 1.00 0.00 N ATOM 205 CA CYS A 17 -0.635 -2.523 -3.672 1.00 0.00 C ATOM 206 C CYS A 17 -0.341 -3.989 -3.345 1.00 0.00 C ATOM 207 O CYS A 17 -0.560 -4.869 -4.176 1.00 0.00 O ATOM 208 CB CYS A 17 -1.839 -2.375 -4.602 1.00 0.00 C ATOM 209 SG CYS A 17 -3.252 -3.469 -4.208 1.00 0.00 S ATOM 0 H CYS A 17 0.561 -1.870 -5.264 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.901 -1.994 -2.757 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.179 -1.340 -4.571 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.517 -2.574 -5.624 1.00 0.00 H new ATOM 214 N SER A 18 0.148 -4.206 -2.133 1.00 0.00 N ATOM 215 CA SER A 18 0.352 -5.556 -1.638 1.00 0.00 C ATOM 216 C SER A 18 -0.825 -5.973 -0.754 1.00 0.00 C ATOM 217 O SER A 18 -0.681 -6.091 0.462 1.00 0.00 O ATOM 218 CB SER A 18 1.665 -5.666 -0.861 1.00 0.00 C ATOM 219 OG SER A 18 1.948 -7.008 -0.478 1.00 0.00 O ATOM 0 H SER A 18 0.409 -3.468 -1.479 1.00 0.00 H new ATOM 0 HA SER A 18 0.411 -6.228 -2.494 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.482 -5.284 -1.474 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.613 -5.038 0.029 1.00 0.00 H new ATOM 0 HG SER A 18 2.795 -7.036 0.014 1.00 0.00 H new ATOM 225 N TRP A 19 -1.963 -6.184 -1.399 1.00 0.00 N ATOM 226 CA TRP A 19 -3.192 -6.465 -0.676 1.00 0.00 C ATOM 227 C TRP A 19 -2.833 -7.283 0.565 1.00 0.00 C ATOM 228 O TRP A 19 -1.913 -8.099 0.532 1.00 0.00 O ATOM 229 CB TRP A 19 -4.211 -7.165 -1.579 1.00 0.00 C ATOM 230 CG TRP A 19 -5.637 -7.161 -1.026 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.674 -6.410 -1.424 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.145 -7.979 0.048 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.808 -6.685 -0.687 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.477 -7.669 0.237 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.501 -8.950 0.835 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.277 -8.284 1.206 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.315 -9.555 1.800 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.657 -9.254 2.003 1.00 0.00 C ATOM 0 H TRP A 19 -2.060 -6.166 -2.414 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.672 -5.540 -0.357 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.209 -6.680 -2.555 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.895 -8.197 -1.735 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.628 -5.682 -2.220 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.722 -6.246 -0.800 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.460 -9.209 0.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.318 -8.024 1.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.869 -10.309 2.432 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.218 -9.765 2.771 1.00 0.00 H new ATOM 249 N PRO A 20 -3.598 -7.029 1.662 1.00 0.00 N ATOM 250 CA PRO A 20 -4.534 -5.919 1.680 1.00 0.00 C ATOM 251 C PRO A 20 -3.801 -4.585 1.841 1.00 0.00 C ATOM 252 O PRO A 20 -4.366 -3.526 1.574 1.00 0.00 O ATOM 253 CB PRO A 20 -5.479 -6.220 2.832 1.00 0.00 C ATOM 254 CG PRO A 20 -4.762 -7.239 3.704 1.00 0.00 C ATOM 255 CD PRO A 20 -3.591 -7.791 2.907 1.00 0.00 C ATOM 0 HA PRO A 20 -5.086 -5.819 0.745 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.708 -5.316 3.396 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.426 -6.616 2.467 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.412 -6.774 4.625 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.441 -8.042 3.991 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.651 -7.663 3.444 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.708 -8.858 2.719 1.00 0.00 H new ATOM 263 N ILE A 21 -2.553 -4.682 2.275 1.00 0.00 N ATOM 264 CA ILE A 21 -1.804 -3.500 2.667 1.00 0.00 C ATOM 265 C ILE A 21 -0.993 -2.997 1.471 1.00 0.00 C ATOM 266 O ILE A 21 -0.696 -3.758 0.552 1.00 0.00 O ATOM 267 CB ILE A 21 -0.957 -3.790 3.907 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.834 -4.239 5.077 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.089 -2.583 4.272 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.860 -3.164 5.439 1.00 0.00 C ATOM 0 H ILE A 21 -2.042 -5.560 2.364 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.482 -2.696 2.954 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.283 -4.614 3.675 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.348 -5.164 4.816 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.208 -4.455 5.943 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.503 -2.815 5.157 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.576 -2.349 3.441 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.728 -1.724 4.478 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.470 -3.510 6.274 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.342 -2.248 5.723 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.500 -2.968 4.579 1.00 0.00 H new ATOM 282 N CYS A 22 -0.657 -1.716 1.522 1.00 0.00 N ATOM 283 CA CYS A 22 0.228 -1.134 0.527 1.00 0.00 C ATOM 284 C CYS A 22 1.623 -1.004 1.141 1.00 0.00 C ATOM 285 O CYS A 22 1.785 -0.401 2.201 1.00 0.00 O ATOM 286 CB CYS A 22 -0.299 0.210 0.018 1.00 0.00 C ATOM 287 SG CYS A 22 -1.850 0.111 -0.947 1.00 0.00 S ATOM 0 H CYS A 22 -0.982 -1.065 2.237 1.00 0.00 H new ATOM 0 HA CYS A 22 0.276 -1.785 -0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.460 0.868 0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.469 0.674 -0.601 1.00 0.00 H new ATOM 292 N LYS A 23 2.595 -1.581 0.450 1.00 0.00 N ATOM 293 CA LYS A 23 3.971 -1.537 0.915 1.00 0.00 C ATOM 294 C LYS A 23 4.786 -0.624 -0.003 1.00 0.00 C ATOM 295 O LYS A 23 4.365 -0.324 -1.119 1.00 0.00 O ATOM 296 CB LYS A 23 4.540 -2.953 1.037 1.00 0.00 C ATOM 297 CG LYS A 23 4.222 -3.556 2.406 1.00 0.00 C ATOM 298 CD LYS A 23 2.851 -4.235 2.399 1.00 0.00 C ATOM 299 CE LYS A 23 2.573 -4.922 3.738 1.00 0.00 C ATOM 300 NZ LYS A 23 2.434 -6.384 3.552 1.00 0.00 N ATOM 0 H LYS A 23 2.457 -2.081 -0.428 1.00 0.00 H new ATOM 0 HA LYS A 23 4.022 -1.110 1.917 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.124 -3.585 0.252 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.620 -2.929 0.888 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.990 -4.281 2.676 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.241 -2.774 3.165 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.076 -3.496 2.198 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.809 -4.969 1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.384 -4.714 4.436 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.662 -4.517 4.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.246 -6.834 4.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.645 -6.578 2.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.314 -6.768 3.152 1.00 0.00 H new ATOM 313 N ARG A 24 5.938 -0.207 0.502 1.00 0.00 N ATOM 314 CA ARG A 24 6.816 0.666 -0.258 1.00 0.00 C ATOM 315 C ARG A 24 8.239 0.106 -0.274 1.00 0.00 C ATOM 316 O ARG A 24 8.948 0.174 0.729 1.00 0.00 O ATOM 317 CB ARG A 24 6.837 2.077 0.334 1.00 0.00 C ATOM 318 CG ARG A 24 7.095 3.124 -0.752 1.00 0.00 C ATOM 319 CD ARG A 24 7.549 4.449 -0.138 1.00 0.00 C ATOM 320 NE ARG A 24 6.557 5.509 -0.429 1.00 0.00 N ATOM 321 CZ ARG A 24 6.743 6.808 -0.156 1.00 0.00 C ATOM 322 NH1 ARG A 24 7.884 7.216 0.415 1.00 0.00 N ATOM 323 NH2 ARG A 24 5.787 7.698 -0.455 1.00 0.00 N ATOM 0 H ARG A 24 6.283 -0.458 1.428 1.00 0.00 H new ATOM 0 HA ARG A 24 6.431 0.717 -1.277 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.886 2.284 0.825 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.611 2.143 1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.856 2.759 -1.441 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.187 3.281 -1.334 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.669 4.338 0.940 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.522 4.731 -0.539 1.00 0.00 H new ATOM 0 HE ARG A 24 5.677 5.233 -0.865 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.611 6.538 0.642 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.025 8.205 0.623 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.918 7.387 -0.890 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.928 8.687 -0.248 1.00 0.00 H new ATOM 337 N ASN A 25 8.614 -0.436 -1.423 1.00 0.00 N ATOM 338 CA ASN A 25 9.940 -1.008 -1.583 1.00 0.00 C ATOM 339 C ASN A 25 10.103 -2.187 -0.621 1.00 0.00 C ATOM 340 O ASN A 25 11.220 -2.535 -0.242 1.00 0.00 O ATOM 341 CB ASN A 25 11.026 0.019 -1.258 1.00 0.00 C ATOM 342 CG ASN A 25 11.432 0.803 -2.509 1.00 0.00 C ATOM 343 OD1 ASN A 25 11.825 0.246 -3.521 1.00 0.00 O ATOM 344 ND2 ASN A 25 11.313 2.121 -2.384 1.00 0.00 N ATOM 0 H ASN A 25 8.023 -0.491 -2.252 1.00 0.00 H new ATOM 0 HA ASN A 25 10.045 -1.329 -2.619 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.664 0.708 -0.495 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.898 -0.487 -0.843 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.557 2.731 -3.164 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.977 2.522 -1.508 1.00 0.00 H new ATOM 351 N GLY A 26 8.970 -2.768 -0.252 1.00 0.00 N ATOM 352 CA GLY A 26 8.971 -3.900 0.659 1.00 0.00 C ATOM 353 C GLY A 26 8.948 -3.431 2.115 1.00 0.00 C ATOM 354 O GLY A 26 9.587 -4.034 2.976 1.00 0.00 O ATOM 0 H GLY A 26 8.045 -2.476 -0.568 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.104 -4.531 0.462 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.856 -4.512 0.484 1.00 0.00 H new ATOM 358 N LEU A 27 8.203 -2.360 2.346 1.00 0.00 N ATOM 359 CA LEU A 27 8.087 -1.804 3.684 1.00 0.00 C ATOM 360 C LEU A 27 6.682 -1.228 3.871 1.00 0.00 C ATOM 361 O LEU A 27 6.263 -0.348 3.120 1.00 0.00 O ATOM 362 CB LEU A 27 9.207 -0.794 3.943 1.00 0.00 C ATOM 363 CG LEU A 27 10.632 -1.297 3.706 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.596 -0.129 3.485 1.00 0.00 C ATOM 365 CD2 LEU A 27 11.088 -2.208 4.847 1.00 0.00 C ATOM 0 H LEU A 27 7.674 -1.863 1.630 1.00 0.00 H new ATOM 0 HA LEU A 27 8.214 -2.584 4.434 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.039 0.075 3.307 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.130 -0.453 4.976 1.00 0.00 H new ATOM 0 HG LEU A 27 10.636 -1.895 2.795 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.602 -0.514 3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.279 0.445 2.614 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.595 0.515 4.364 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.104 -2.552 4.654 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.064 -1.655 5.786 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.421 -3.067 4.915 1.00 0.00 H new ATOM 377 N PRO A 28 5.976 -1.759 4.905 1.00 0.00 N ATOM 378 CA PRO A 28 4.627 -1.306 5.201 1.00 0.00 C ATOM 379 C PRO A 28 4.645 0.067 5.875 1.00 0.00 C ATOM 380 O PRO A 28 4.082 0.240 6.954 1.00 0.00 O ATOM 381 CB PRO A 28 4.033 -2.393 6.081 1.00 0.00 C ATOM 382 CG PRO A 28 5.213 -3.180 6.626 1.00 0.00 C ATOM 383 CD PRO A 28 6.441 -2.801 5.815 1.00 0.00 C ATOM 0 HA PRO A 28 4.024 -1.164 4.304 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.444 -1.962 6.890 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.365 -3.037 5.509 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.368 -2.954 7.681 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.024 -4.251 6.554 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.243 -2.437 6.457 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.835 -3.658 5.268 1.00 0.00 H new ATOM 391 N VAL A 29 5.299 1.008 5.210 1.00 0.00 N ATOM 392 CA VAL A 29 5.398 2.361 5.731 1.00 0.00 C ATOM 393 C VAL A 29 4.468 3.279 4.935 1.00 0.00 C ATOM 394 O VAL A 29 4.730 4.474 4.807 1.00 0.00 O ATOM 395 CB VAL A 29 6.856 2.824 5.712 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.372 2.953 4.277 1.00 0.00 C ATOM 397 CG2 VAL A 29 7.024 4.139 6.475 1.00 0.00 C ATOM 0 H VAL A 29 5.766 0.860 4.315 1.00 0.00 H new ATOM 0 HA VAL A 29 5.075 2.394 6.771 1.00 0.00 H new ATOM 0 HB VAL A 29 7.455 2.065 6.216 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.411 3.284 4.292 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.306 1.986 3.778 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.767 3.682 3.737 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.070 4.446 6.446 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.407 4.909 6.012 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.715 4.000 7.511 1.00 0.00 H new