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+ 163:sc= 0.0645 (180deg=0.000889) 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 84:sc= 0.206 USER MOD Single : A 13 GLN : amide:sc= -0.398 K(o=-0.4,f=-2.6!) USER MOD Single : A 16 THR OG1 : rot 42:sc= 0.523 USER MOD Single : A 18 SER OG : rot -130:sc= -1.13 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.195 2.695 4.547 1.00 0.00 N ATOM 2 CA CYS A 1 2.163 3.420 3.825 1.00 0.00 C ATOM 3 C CYS A 1 0.988 3.657 4.775 1.00 0.00 C ATOM 4 O CYS A 1 0.461 4.766 4.853 1.00 0.00 O ATOM 5 CB CYS A 1 1.732 2.680 2.558 1.00 0.00 C ATOM 6 SG CYS A 1 3.110 2.109 1.497 1.00 0.00 S ATOM 0 H3 CYS A 1 3.863 2.275 3.869 1.00 0.00 H new ATOM 0 HA CYS A 1 2.557 4.379 3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.131 1.817 2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.088 3.336 1.972 1.00 0.00 H new ATOM 11 N GLY A 2 0.610 2.597 5.474 1.00 0.00 N ATOM 12 CA GLY A 2 -0.494 2.675 6.416 1.00 0.00 C ATOM 13 C GLY A 2 -1.827 2.385 5.723 1.00 0.00 C ATOM 14 O GLY A 2 -2.688 1.710 6.285 1.00 0.00 O ATOM 0 H GLY A 2 1.049 1.679 5.407 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.338 1.961 7.225 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.523 3.667 6.867 1.00 0.00 H new ATOM 18 N GLU A 3 -1.955 2.910 4.513 1.00 0.00 N ATOM 19 CA GLU A 3 -3.168 2.717 3.738 1.00 0.00 C ATOM 20 C GLU A 3 -3.272 1.264 3.268 1.00 0.00 C ATOM 21 O GLU A 3 -2.294 0.520 3.322 1.00 0.00 O ATOM 22 CB GLU A 3 -3.222 3.682 2.552 1.00 0.00 C ATOM 23 CG GLU A 3 -2.009 3.495 1.638 1.00 0.00 C ATOM 24 CD GLU A 3 -2.171 4.294 0.343 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.018 5.213 0.346 1.00 0.00 O ATOM 26 OE2 GLU A 3 -1.444 3.967 -0.620 1.00 0.00 O ATOM 0 H GLU A 3 -1.238 3.469 4.051 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.023 2.934 4.379 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.138 3.516 1.985 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.253 4.709 2.915 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.105 3.815 2.157 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.885 2.438 1.404 1.00 0.00 H new ATOM 33 N THR A 4 -4.465 0.906 2.817 1.00 0.00 N ATOM 34 CA THR A 4 -4.709 -0.445 2.338 1.00 0.00 C ATOM 35 C THR A 4 -5.387 -0.408 0.967 1.00 0.00 C ATOM 36 O THR A 4 -6.121 0.528 0.657 1.00 0.00 O ATOM 37 CB THR A 4 -5.524 -1.183 3.400 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.430 -0.199 3.890 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.687 -1.560 4.624 1.00 0.00 C ATOM 0 H THR A 4 -5.273 1.527 2.773 1.00 0.00 H new ATOM 0 HA THR A 4 -3.776 -0.988 2.190 1.00 0.00 H new ATOM 0 HB THR A 4 -5.956 -2.084 2.964 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.999 -0.594 4.583 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.314 -2.082 5.347 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.868 -2.211 4.318 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.282 -0.657 5.080 1.00 0.00 H new ATOM 47 N CYS A 5 -5.117 -1.441 0.182 1.00 0.00 N ATOM 48 CA CYS A 5 -5.693 -1.540 -1.149 1.00 0.00 C ATOM 49 C CYS A 5 -6.683 -2.707 -1.158 1.00 0.00 C ATOM 50 O CYS A 5 -6.683 -3.518 -2.082 1.00 0.00 O ATOM 51 CB CYS A 5 -4.613 -1.700 -2.221 1.00 0.00 C ATOM 52 SG CYS A 5 -3.749 -3.314 -2.206 1.00 0.00 S ATOM 0 H CYS A 5 -4.507 -2.216 0.442 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.219 -0.616 -1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.069 -1.557 -3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.875 -0.908 -2.094 1.00 0.00 H new ATOM 57 N THR A 6 -7.505 -2.752 -0.120 1.00 0.00 N ATOM 58 CA THR A 6 -8.498 -3.805 0.003 1.00 0.00 C ATOM 59 C THR A 6 -9.227 -4.008 -1.327 1.00 0.00 C ATOM 60 O THR A 6 -9.731 -5.095 -1.603 1.00 0.00 O ATOM 61 CB THR A 6 -9.433 -3.442 1.159 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.832 -4.053 2.297 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.797 -4.123 1.046 1.00 0.00 C ATOM 0 H THR A 6 -7.504 -2.076 0.644 1.00 0.00 H new ATOM 0 HA THR A 6 -8.032 -4.763 0.232 1.00 0.00 H new ATOM 0 HB THR A 6 -9.570 -2.361 1.189 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.373 -3.866 3.093 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.421 -3.831 1.891 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.279 -3.819 0.117 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.665 -5.205 1.049 1.00 0.00 H new ATOM 71 N LEU A 7 -9.260 -2.944 -2.115 1.00 0.00 N ATOM 72 CA LEU A 7 -9.919 -2.991 -3.409 1.00 0.00 C ATOM 73 C LEU A 7 -8.911 -3.426 -4.474 1.00 0.00 C ATOM 74 O LEU A 7 -9.276 -4.083 -5.448 1.00 0.00 O ATOM 75 CB LEU A 7 -10.597 -1.654 -3.715 1.00 0.00 C ATOM 76 CG LEU A 7 -11.134 -0.883 -2.507 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.790 0.429 -2.941 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.084 -1.752 -1.679 1.00 0.00 C ATOM 0 H LEU A 7 -8.841 -2.044 -1.882 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.718 -3.733 -3.402 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.883 -1.018 -4.239 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.424 -1.837 -4.401 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.292 -0.625 -1.865 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.163 0.957 -2.063 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.056 1.051 -3.454 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.619 0.216 -3.616 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.451 -1.180 -0.827 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.926 -2.062 -2.298 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.552 -2.634 -1.322 1.00 0.00 H new ATOM 90 N GLY A 8 -7.708 -3.016 -4.287 1.00 0.00 N ATOM 91 CA GLY A 8 -6.619 -3.381 -5.176 1.00 0.00 C ATOM 92 C GLY A 8 -5.878 -2.140 -5.675 1.00 0.00 C ATOM 93 O GLY A 8 -5.028 -2.232 -6.559 1.00 0.00 O ATOM 0 H GLY A 8 -7.430 -2.413 -3.513 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.924 -4.038 -4.654 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.011 -3.941 -6.025 1.00 0.00 H new ATOM 97 N THR A 9 -6.227 -1.005 -5.086 1.00 0.00 N ATOM 98 CA THR A 9 -5.605 0.254 -5.459 1.00 0.00 C ATOM 99 C THR A 9 -5.037 0.956 -4.224 1.00 0.00 C ATOM 100 O THR A 9 -5.393 0.619 -3.096 1.00 0.00 O ATOM 101 CB THR A 9 -6.645 1.091 -6.209 1.00 0.00 C ATOM 102 OG1 THR A 9 -6.781 0.432 -7.465 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.123 2.483 -6.573 1.00 0.00 C ATOM 0 H THR A 9 -6.933 -0.931 -4.353 1.00 0.00 H new ATOM 0 HA THR A 9 -4.755 0.094 -6.122 1.00 0.00 H new ATOM 0 HB THR A 9 -7.543 1.188 -5.598 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.438 0.908 -8.015 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.899 3.035 -7.103 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.853 3.020 -5.664 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.245 2.387 -7.212 1.00 0.00 H new ATOM 111 N CYS A 10 -4.160 1.917 -4.480 1.00 0.00 N ATOM 112 CA CYS A 10 -3.538 2.667 -3.402 1.00 0.00 C ATOM 113 C CYS A 10 -3.779 4.157 -3.654 1.00 0.00 C ATOM 114 O CYS A 10 -3.782 4.604 -4.801 1.00 0.00 O ATOM 115 CB CYS A 10 -2.049 2.343 -3.273 1.00 0.00 C ATOM 116 SG CYS A 10 -1.680 0.668 -2.637 1.00 0.00 S ATOM 0 H CYS A 10 -3.866 2.193 -5.417 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.987 2.383 -2.450 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.581 2.456 -4.251 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.588 3.077 -2.612 1.00 0.00 H new ATOM 121 N TYR A 11 -3.975 4.885 -2.564 1.00 0.00 N ATOM 122 CA TYR A 11 -4.216 6.315 -2.653 1.00 0.00 C ATOM 123 C TYR A 11 -2.906 7.099 -2.549 1.00 0.00 C ATOM 124 O TYR A 11 -2.837 8.257 -2.958 1.00 0.00 O ATOM 125 CB TYR A 11 -5.104 6.668 -1.459 1.00 0.00 C ATOM 126 CG TYR A 11 -6.594 6.413 -1.695 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.996 5.373 -2.510 1.00 0.00 C ATOM 128 CD2 TYR A 11 -7.537 7.221 -1.093 1.00 0.00 C ATOM 129 CE1 TYR A 11 -8.398 5.133 -2.732 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.939 6.981 -1.315 1.00 0.00 C ATOM 131 CZ TYR A 11 -9.300 5.949 -2.124 1.00 0.00 C ATOM 132 OH TYR A 11 -10.624 5.722 -2.334 1.00 0.00 O ATOM 0 H TYR A 11 -3.972 4.511 -1.615 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.679 6.568 -3.607 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.779 6.089 -0.594 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.961 7.720 -1.211 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.259 4.740 -2.981 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.223 8.034 -0.455 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.726 4.323 -3.367 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.687 7.606 -0.850 1.00 0.00 H new ATOM 0 HH TYR A 11 -11.152 6.381 -1.836 1.00 0.00 H new ATOM 142 N THR A 12 -1.899 6.437 -1.998 1.00 0.00 N ATOM 143 CA THR A 12 -0.595 7.057 -1.834 1.00 0.00 C ATOM 144 C THR A 12 0.357 6.596 -2.939 1.00 0.00 C ATOM 145 O THR A 12 0.718 5.423 -3.004 1.00 0.00 O ATOM 146 CB THR A 12 -0.092 6.735 -0.425 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.959 7.474 0.430 1.00 0.00 O ATOM 148 CG2 THR A 12 1.293 7.322 -0.150 1.00 0.00 C ATOM 0 H THR A 12 -1.960 5.477 -1.659 1.00 0.00 H new ATOM 0 HA THR A 12 -0.657 8.141 -1.933 1.00 0.00 H new ATOM 0 HB THR A 12 -0.061 5.654 -0.288 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.775 6.957 0.594 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.603 7.064 0.863 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.009 6.914 -0.863 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.256 8.406 -0.253 1.00 0.00 H new ATOM 156 N GLN A 13 0.737 7.546 -3.783 1.00 0.00 N ATOM 157 CA GLN A 13 1.640 7.252 -4.881 1.00 0.00 C ATOM 158 C GLN A 13 3.000 6.799 -4.345 1.00 0.00 C ATOM 159 O GLN A 13 3.416 7.217 -3.266 1.00 0.00 O ATOM 160 CB GLN A 13 1.792 8.463 -5.804 1.00 0.00 C ATOM 161 CG GLN A 13 2.334 8.045 -7.173 1.00 0.00 C ATOM 162 CD GLN A 13 1.346 8.401 -8.286 1.00 0.00 C ATOM 163 OE1 GLN A 13 0.404 9.153 -8.099 1.00 0.00 O ATOM 164 NE2 GLN A 13 1.613 7.821 -9.453 1.00 0.00 N ATOM 0 H GLN A 13 0.435 8.519 -3.727 1.00 0.00 H new ATOM 0 HA GLN A 13 1.213 6.438 -5.468 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.827 8.955 -5.926 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.465 9.189 -5.349 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.288 8.539 -7.357 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.524 6.972 -7.180 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.418 7.201 -9.542 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.012 7.996 -10.259 1.00 0.00 H new ATOM 173 N GLY A 14 3.654 5.949 -5.123 1.00 0.00 N ATOM 174 CA GLY A 14 4.957 5.434 -4.741 1.00 0.00 C ATOM 175 C GLY A 14 4.820 4.144 -3.928 1.00 0.00 C ATOM 176 O GLY A 14 5.786 3.398 -3.773 1.00 0.00 O ATOM 0 H GLY A 14 3.305 5.604 -6.017 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.553 5.244 -5.634 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.490 6.183 -4.155 1.00 0.00 H new ATOM 180 N CYS A 15 3.611 3.921 -3.432 1.00 0.00 N ATOM 181 CA CYS A 15 3.336 2.734 -2.641 1.00 0.00 C ATOM 182 C CYS A 15 2.638 1.710 -3.537 1.00 0.00 C ATOM 183 O CYS A 15 1.717 2.052 -4.276 1.00 0.00 O ATOM 184 CB CYS A 15 2.506 3.064 -1.398 1.00 0.00 C ATOM 185 SG CYS A 15 3.486 3.475 0.093 1.00 0.00 S ATOM 0 H CYS A 15 2.812 4.542 -3.563 1.00 0.00 H new ATOM 0 HA CYS A 15 4.272 2.314 -2.273 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.851 3.904 -1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.864 2.213 -1.170 1.00 0.00 H new ATOM 190 N THR A 16 3.104 0.473 -3.443 1.00 0.00 N ATOM 191 CA THR A 16 2.536 -0.604 -4.236 1.00 0.00 C ATOM 192 C THR A 16 1.378 -1.266 -3.485 1.00 0.00 C ATOM 193 O THR A 16 1.394 -1.346 -2.258 1.00 0.00 O ATOM 194 CB THR A 16 3.664 -1.575 -4.591 1.00 0.00 C ATOM 195 OG1 THR A 16 4.514 -1.553 -3.447 1.00 0.00 O ATOM 196 CG2 THR A 16 4.550 -1.052 -5.724 1.00 0.00 C ATOM 0 H THR A 16 3.869 0.193 -2.829 1.00 0.00 H new ATOM 0 HA THR A 16 2.107 -0.228 -5.165 1.00 0.00 H new ATOM 0 HB THR A 16 3.239 -2.537 -4.877 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.968 -1.564 -2.633 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.335 -1.778 -5.937 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.945 -0.899 -6.618 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.002 -0.106 -5.425 1.00 0.00 H new ATOM 204 N CYS A 17 0.402 -1.723 -4.255 1.00 0.00 N ATOM 205 CA CYS A 17 -0.762 -2.376 -3.679 1.00 0.00 C ATOM 206 C CYS A 17 -0.388 -3.822 -3.351 1.00 0.00 C ATOM 207 O CYS A 17 -0.527 -4.709 -4.193 1.00 0.00 O ATOM 208 CB CYS A 17 -1.974 -2.295 -4.609 1.00 0.00 C ATOM 209 SG CYS A 17 -3.311 -3.486 -4.231 1.00 0.00 S ATOM 0 H CYS A 17 0.393 -1.654 -5.273 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.055 -1.862 -2.764 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.382 -1.285 -4.564 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.640 -2.458 -5.634 1.00 0.00 H new ATOM 214 N SER A 18 0.078 -4.017 -2.126 1.00 0.00 N ATOM 215 CA SER A 18 0.356 -5.356 -1.635 1.00 0.00 C ATOM 216 C SER A 18 -0.807 -5.849 -0.771 1.00 0.00 C ATOM 217 O SER A 18 -0.665 -5.997 0.441 1.00 0.00 O ATOM 218 CB SER A 18 1.661 -5.390 -0.837 1.00 0.00 C ATOM 219 OG SER A 18 2.615 -4.454 -1.332 1.00 0.00 O ATOM 0 H SER A 18 0.270 -3.270 -1.459 1.00 0.00 H new ATOM 0 HA SER A 18 0.469 -6.018 -2.493 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.451 -5.174 0.210 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.084 -6.394 -0.877 1.00 0.00 H new ATOM 0 HG SER A 18 3.476 -4.904 -1.465 1.00 0.00 H new ATOM 225 N TRP A 19 -1.932 -6.089 -1.431 1.00 0.00 N ATOM 226 CA TRP A 19 -3.150 -6.444 -0.725 1.00 0.00 C ATOM 227 C TRP A 19 -2.765 -7.285 0.492 1.00 0.00 C ATOM 228 O TRP A 19 -1.812 -8.062 0.439 1.00 0.00 O ATOM 229 CB TRP A 19 -4.135 -7.156 -1.656 1.00 0.00 C ATOM 230 CG TRP A 19 -5.573 -7.187 -1.135 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.612 -6.441 -1.534 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.092 -8.042 -0.094 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.758 -6.752 -0.830 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.431 -7.757 0.073 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.450 -9.025 0.680 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.244 -8.408 1.009 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.276 -9.668 1.611 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.626 -9.391 1.791 1.00 0.00 C ATOM 0 H TRP A 19 -2.024 -6.044 -2.446 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.669 -5.550 -0.379 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.122 -6.662 -2.628 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.795 -8.179 -1.814 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.560 -5.691 -2.309 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.676 -6.323 -0.950 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.403 -9.265 0.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.290 -8.165 1.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.833 -10.432 2.232 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.196 -9.932 2.532 1.00 0.00 H new ATOM 249 N PRO A 20 -3.544 -7.098 1.592 1.00 0.00 N ATOM 250 CA PRO A 20 -4.529 -6.031 1.637 1.00 0.00 C ATOM 251 C PRO A 20 -3.857 -4.672 1.840 1.00 0.00 C ATOM 252 O PRO A 20 -4.470 -3.631 1.610 1.00 0.00 O ATOM 253 CB PRO A 20 -5.465 -6.407 2.775 1.00 0.00 C ATOM 254 CG PRO A 20 -4.707 -7.418 3.620 1.00 0.00 C ATOM 255 CD PRO A 20 -3.509 -7.894 2.814 1.00 0.00 C ATOM 0 HA PRO A 20 -5.081 -5.929 0.702 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.736 -5.531 3.364 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.392 -6.834 2.393 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.381 -6.965 4.557 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.351 -8.258 3.879 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.578 -7.740 3.360 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.578 -8.959 2.595 1.00 0.00 H new ATOM 263 N ILE A 21 -2.604 -4.726 2.268 1.00 0.00 N ATOM 264 CA ILE A 21 -1.905 -3.523 2.690 1.00 0.00 C ATOM 265 C ILE A 21 -1.118 -2.955 1.506 1.00 0.00 C ATOM 266 O ILE A 21 -0.854 -3.661 0.535 1.00 0.00 O ATOM 267 CB ILE A 21 -1.042 -3.810 3.921 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.913 -4.122 5.140 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.072 -2.658 4.190 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.258 -2.845 5.910 1.00 0.00 C ATOM 0 H ILE A 21 -2.055 -5.583 2.332 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.616 -2.756 2.999 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.441 -4.697 3.719 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.830 -4.616 4.819 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.390 -4.817 5.797 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.530 -2.887 5.070 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.582 -2.524 3.328 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.635 -1.741 4.364 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.878 -3.096 6.771 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.340 -2.366 6.250 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.803 -2.163 5.257 1.00 0.00 H new ATOM 282 N CYS A 22 -0.767 -1.683 1.628 1.00 0.00 N ATOM 283 CA CYS A 22 0.091 -1.047 0.642 1.00 0.00 C ATOM 284 C CYS A 22 1.506 -0.966 1.220 1.00 0.00 C ATOM 285 O CYS A 22 1.702 -0.454 2.321 1.00 0.00 O ATOM 286 CB CYS A 22 -0.439 0.329 0.235 1.00 0.00 C ATOM 287 SG CYS A 22 -1.960 0.294 -0.783 1.00 0.00 S ATOM 0 H CYS A 22 -1.061 -1.076 2.394 1.00 0.00 H new ATOM 0 HA CYS A 22 0.105 -1.642 -0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.635 0.909 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.340 0.854 -0.318 1.00 0.00 H new ATOM 292 N LYS A 23 2.455 -1.476 0.450 1.00 0.00 N ATOM 293 CA LYS A 23 3.846 -1.468 0.870 1.00 0.00 C ATOM 294 C LYS A 23 4.649 -0.552 -0.056 1.00 0.00 C ATOM 295 O LYS A 23 4.229 -0.276 -1.179 1.00 0.00 O ATOM 296 CB LYS A 23 4.391 -2.895 0.947 1.00 0.00 C ATOM 297 CG LYS A 23 4.203 -3.480 2.348 1.00 0.00 C ATOM 298 CD LYS A 23 2.938 -4.339 2.418 1.00 0.00 C ATOM 299 CE LYS A 23 2.938 -5.213 3.674 1.00 0.00 C ATOM 300 NZ LYS A 23 3.667 -6.477 3.425 1.00 0.00 N ATOM 0 H LYS A 23 2.288 -1.898 -0.463 1.00 0.00 H new ATOM 0 HA LYS A 23 3.937 -1.062 1.878 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.881 -3.522 0.216 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.450 -2.898 0.687 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.071 -4.083 2.614 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.140 -2.673 3.078 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.057 -3.697 2.418 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.873 -4.970 1.532 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.403 -4.674 4.499 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.913 -5.430 3.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.658 -7.059 4.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.206 -6.997 2.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.650 -6.264 3.161 1.00 0.00 H new ATOM 313 N ARG A 24 5.790 -0.105 0.449 1.00 0.00 N ATOM 314 CA ARG A 24 6.654 0.775 -0.318 1.00 0.00 C ATOM 315 C ARG A 24 8.071 0.201 -0.382 1.00 0.00 C ATOM 316 O ARG A 24 8.826 0.291 0.584 1.00 0.00 O ATOM 317 CB ARG A 24 6.705 2.173 0.300 1.00 0.00 C ATOM 318 CG ARG A 24 6.975 3.235 -0.769 1.00 0.00 C ATOM 319 CD ARG A 24 7.386 4.563 -0.131 1.00 0.00 C ATOM 320 NE ARG A 24 8.491 5.175 -0.903 1.00 0.00 N ATOM 321 CZ ARG A 24 9.030 6.371 -0.625 1.00 0.00 C ATOM 322 NH1 ARG A 24 8.567 7.090 0.406 1.00 0.00 N ATOM 323 NH2 ARG A 24 10.029 6.846 -1.380 1.00 0.00 N ATOM 0 H ARG A 24 6.136 -0.336 1.380 1.00 0.00 H new ATOM 0 HA ARG A 24 6.242 0.851 -1.324 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.761 2.388 0.801 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.485 2.210 1.060 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.763 2.890 -1.439 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.082 3.380 -1.376 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.533 5.241 -0.101 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.699 4.399 0.900 1.00 0.00 H new ATOM 0 HE ARG A 24 8.866 4.654 -1.696 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.805 6.728 0.979 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.977 8.000 0.618 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.379 6.298 -2.166 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.439 7.756 -1.169 1.00 0.00 H new ATOM 337 N ASN A 25 8.390 -0.376 -1.533 1.00 0.00 N ATOM 338 CA ASN A 25 9.703 -0.964 -1.735 1.00 0.00 C ATOM 339 C ASN A 25 9.902 -2.112 -0.743 1.00 0.00 C ATOM 340 O ASN A 25 11.032 -2.437 -0.384 1.00 0.00 O ATOM 341 CB ASN A 25 10.810 0.065 -1.497 1.00 0.00 C ATOM 342 CG ASN A 25 11.151 0.813 -2.787 1.00 0.00 C ATOM 343 OD1 ASN A 25 11.914 0.352 -3.620 1.00 0.00 O ATOM 344 ND2 ASN A 25 10.543 1.990 -2.906 1.00 0.00 N ATOM 0 H ASN A 25 7.762 -0.448 -2.334 1.00 0.00 H new ATOM 0 HA ASN A 25 9.758 -1.321 -2.763 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.493 0.775 -0.734 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.701 -0.435 -1.116 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.704 2.566 -3.732 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.916 2.317 -2.171 1.00 0.00 H new ATOM 351 N GLY A 26 8.786 -2.693 -0.328 1.00 0.00 N ATOM 352 CA GLY A 26 8.824 -3.797 0.615 1.00 0.00 C ATOM 353 C GLY A 26 8.850 -3.287 2.057 1.00 0.00 C ATOM 354 O GLY A 26 9.589 -3.807 2.891 1.00 0.00 O ATOM 0 H GLY A 26 7.850 -2.420 -0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.953 -4.436 0.467 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.705 -4.410 0.427 1.00 0.00 H new ATOM 358 N LEU A 27 8.033 -2.273 2.306 1.00 0.00 N ATOM 359 CA LEU A 27 7.952 -1.686 3.633 1.00 0.00 C ATOM 360 C LEU A 27 6.543 -1.133 3.856 1.00 0.00 C ATOM 361 O LEU A 27 6.092 -0.258 3.118 1.00 0.00 O ATOM 362 CB LEU A 27 9.059 -0.647 3.826 1.00 0.00 C ATOM 363 CG LEU A 27 10.477 -1.104 3.477 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.444 0.081 3.451 1.00 0.00 C ATOM 365 CD2 LEU A 27 10.947 -2.206 4.429 1.00 0.00 C ATOM 0 H LEU A 27 7.422 -1.843 1.611 1.00 0.00 H new ATOM 0 HA LEU A 27 8.121 -2.445 4.397 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.820 0.226 3.219 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.049 -0.324 4.867 1.00 0.00 H new ATOM 0 HG LEU A 27 10.462 -1.529 2.474 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.445 -0.271 3.201 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.115 0.802 2.703 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.462 0.558 4.431 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.957 -2.513 4.159 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.943 -1.829 5.452 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.276 -3.062 4.355 1.00 0.00 H new ATOM 377 N PRO A 28 5.871 -1.679 4.904 1.00 0.00 N ATOM 378 CA PRO A 28 4.523 -1.250 5.234 1.00 0.00 C ATOM 379 C PRO A 28 4.535 0.122 5.912 1.00 0.00 C ATOM 380 O PRO A 28 3.985 0.284 7.000 1.00 0.00 O ATOM 381 CB PRO A 28 3.967 -2.349 6.125 1.00 0.00 C ATOM 382 CG PRO A 28 5.173 -3.119 6.640 1.00 0.00 C ATOM 383 CD PRO A 28 6.375 -2.717 5.799 1.00 0.00 C ATOM 0 HA PRO A 28 3.896 -1.116 4.352 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.391 -1.929 6.949 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.296 -3.002 5.567 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.350 -2.893 7.692 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.999 -4.193 6.569 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.187 -2.342 6.422 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.768 -3.566 5.239 1.00 0.00 H new ATOM 391 N VAL A 29 5.166 1.073 5.240 1.00 0.00 N ATOM 392 CA VAL A 29 5.257 2.424 5.764 1.00 0.00 C ATOM 393 C VAL A 29 4.259 3.321 5.028 1.00 0.00 C ATOM 394 O VAL A 29 4.469 4.527 4.914 1.00 0.00 O ATOM 395 CB VAL A 29 6.698 2.929 5.666 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.132 3.067 4.205 1.00 0.00 C ATOM 397 CG2 VAL A 29 6.869 4.251 6.416 1.00 0.00 C ATOM 0 H VAL A 29 5.619 0.934 4.337 1.00 0.00 H new ATOM 0 HA VAL A 29 4.992 2.441 6.821 1.00 0.00 H new ATOM 0 HB VAL A 29 7.344 2.190 6.140 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.160 3.428 4.163 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.068 2.096 3.713 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.478 3.776 3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.902 4.587 6.330 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.206 5.002 5.986 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.620 4.108 7.468 1.00 0.00 H new