USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 195 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 GLY H1 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.0162 (180deg=-0.0162) USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc= 0.847 USER MOD Set 2.1: A 19 THR OG1 : rot -55:sc= 0.626 USER MOD Set 2.2: A 28 ASN : amide:sc= 0.807 K(o=1.4,f=-0.3) USER MOD Set 3.1: A 21 SER OG : rot -162:sc= 0.747 USER MOD Set 3.2: A 26 THR OG1 : rot -109:sc= 0.85 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0102 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.199 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 95:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.178 2.688 7.113 1.00 0.00 N ATOM 2 CA GLY A 1 -9.133 3.431 7.741 1.00 0.00 C ATOM 3 C GLY A 1 -8.740 4.564 6.844 1.00 0.00 C ATOM 4 O GLY A 1 -9.467 4.863 5.878 1.00 0.00 O ATOM 0 H3 GLY A 1 -10.460 1.898 7.727 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.468 3.812 8.706 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.275 2.787 7.933 1.00 0.00 H new ATOM 8 N GLY A 2 -7.627 5.187 7.111 1.00 0.00 N ATOM 9 CA GLY A 2 -7.167 6.268 6.272 1.00 0.00 C ATOM 10 C GLY A 2 -6.385 5.739 5.097 1.00 0.00 C ATOM 11 O GLY A 2 -5.173 5.940 5.009 1.00 0.00 O ATOM 0 H GLY A 2 -7.019 4.969 7.901 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -8.020 6.846 5.916 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.543 6.946 6.854 1.00 0.00 H new ATOM 15 N GLY A 3 -7.073 5.058 4.209 1.00 0.00 N ATOM 16 CA GLY A 3 -6.432 4.431 3.083 1.00 0.00 C ATOM 17 C GLY A 3 -5.824 3.125 3.521 1.00 0.00 C ATOM 18 O GLY A 3 -6.532 2.242 4.007 1.00 0.00 O ATOM 0 H GLY A 3 -8.084 4.926 4.248 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -7.156 4.259 2.287 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.661 5.086 2.677 1.00 0.00 H new ATOM 22 N CYS A 4 -4.546 2.992 3.356 1.00 0.00 N ATOM 23 CA CYS A 4 -3.818 1.847 3.844 1.00 0.00 C ATOM 24 C CYS A 4 -2.481 2.312 4.360 1.00 0.00 C ATOM 25 O CYS A 4 -1.609 2.685 3.590 1.00 0.00 O ATOM 26 CB CYS A 4 -3.645 0.753 2.770 1.00 0.00 C ATOM 27 SG CYS A 4 -5.202 0.004 2.195 1.00 0.00 S ATOM 0 H CYS A 4 -3.966 3.679 2.874 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.393 1.389 4.649 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.125 1.182 1.913 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.005 -0.033 3.170 1.00 0.00 H new ATOM 32 N GLY A 5 -2.320 2.299 5.658 1.00 0.00 N ATOM 33 CA GLY A 5 -1.112 2.802 6.273 1.00 0.00 C ATOM 34 C GLY A 5 0.013 1.796 6.282 1.00 0.00 C ATOM 35 O GLY A 5 1.071 2.035 6.886 1.00 0.00 O ATOM 0 H GLY A 5 -3.014 1.944 6.316 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.787 3.697 5.742 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.331 3.102 7.298 1.00 0.00 H new ATOM 39 N GLU A 6 -0.181 0.694 5.598 1.00 0.00 N ATOM 40 CA GLU A 6 0.824 -0.334 5.553 1.00 0.00 C ATOM 41 C GLU A 6 1.740 -0.071 4.383 1.00 0.00 C ATOM 42 O GLU A 6 1.372 0.651 3.446 1.00 0.00 O ATOM 43 CB GLU A 6 0.213 -1.756 5.495 1.00 0.00 C ATOM 44 CG GLU A 6 -0.658 -2.050 4.281 1.00 0.00 C ATOM 45 CD GLU A 6 -1.202 -3.467 4.287 1.00 0.00 C ATOM 46 OE1 GLU A 6 -2.283 -3.694 4.868 1.00 0.00 O ATOM 47 OE2 GLU A 6 -0.569 -4.369 3.714 1.00 0.00 O ATOM 0 H GLU A 6 -1.027 0.489 5.066 1.00 0.00 H new ATOM 0 HA GLU A 6 1.400 -0.300 6.478 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.025 -2.482 5.521 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.383 -1.912 6.394 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.489 -1.345 4.254 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.076 -1.891 3.373 1.00 0.00 H new ATOM 54 N THR A 7 2.918 -0.578 4.447 1.00 0.00 N ATOM 55 CA THR A 7 3.846 -0.418 3.399 1.00 0.00 C ATOM 56 C THR A 7 4.032 -1.726 2.637 1.00 0.00 C ATOM 57 O THR A 7 3.680 -2.803 3.134 1.00 0.00 O ATOM 58 CB THR A 7 5.167 0.101 3.953 1.00 0.00 C ATOM 59 OG1 THR A 7 5.487 -0.581 5.178 1.00 0.00 O ATOM 60 CG2 THR A 7 5.109 1.589 4.189 1.00 0.00 C ATOM 0 H THR A 7 3.264 -1.120 5.239 1.00 0.00 H new ATOM 0 HA THR A 7 3.461 0.316 2.691 1.00 0.00 H new ATOM 0 HB THR A 7 5.947 -0.095 3.217 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.338 -0.244 5.528 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.065 1.932 4.584 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.901 2.099 3.248 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.319 1.813 4.905 1.00 0.00 H new ATOM 68 N CYS A 8 4.560 -1.637 1.448 1.00 0.00 N ATOM 69 CA CYS A 8 4.764 -2.789 0.611 1.00 0.00 C ATOM 70 C CYS A 8 6.183 -2.830 0.146 1.00 0.00 C ATOM 71 O CYS A 8 6.469 -3.295 -0.939 1.00 0.00 O ATOM 72 CB CYS A 8 3.824 -2.727 -0.569 1.00 0.00 C ATOM 73 SG CYS A 8 3.910 -1.192 -1.553 1.00 0.00 S ATOM 0 H CYS A 8 4.863 -0.758 1.029 1.00 0.00 H new ATOM 0 HA CYS A 8 4.557 -3.696 1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.034 -3.572 -1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.803 -2.850 -0.207 1.00 0.00 H new ATOM 78 N VAL A 9 7.067 -2.405 1.028 1.00 0.00 N ATOM 79 CA VAL A 9 8.519 -2.309 0.765 1.00 0.00 C ATOM 80 C VAL A 9 9.088 -3.637 0.226 1.00 0.00 C ATOM 81 O VAL A 9 9.955 -3.644 -0.659 1.00 0.00 O ATOM 82 CB VAL A 9 9.303 -1.901 2.043 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.768 -1.655 1.739 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.681 -0.693 2.712 1.00 0.00 C ATOM 0 H VAL A 9 6.808 -2.108 1.969 1.00 0.00 H new ATOM 0 HA VAL A 9 8.645 -1.536 0.007 1.00 0.00 H new ATOM 0 HB VAL A 9 9.242 -2.737 2.740 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.287 -1.372 2.655 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.214 -2.564 1.336 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.858 -0.852 1.008 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.254 -0.435 3.602 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.686 0.149 2.020 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.654 -0.923 2.996 1.00 0.00 H new ATOM 94 N GLY A 10 8.582 -4.739 0.743 1.00 0.00 N ATOM 95 CA GLY A 10 9.005 -6.040 0.283 1.00 0.00 C ATOM 96 C GLY A 10 8.536 -6.321 -1.133 1.00 0.00 C ATOM 97 O GLY A 10 9.263 -6.922 -1.925 1.00 0.00 O ATOM 0 H GLY A 10 7.878 -4.756 1.481 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.092 -6.104 0.324 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.615 -6.806 0.953 1.00 0.00 H new ATOM 101 N GLY A 11 7.336 -5.883 -1.468 1.00 0.00 N ATOM 102 CA GLY A 11 6.861 -6.077 -2.814 1.00 0.00 C ATOM 103 C GLY A 11 5.347 -6.058 -2.984 1.00 0.00 C ATOM 104 O GLY A 11 4.857 -5.864 -4.092 1.00 0.00 O ATOM 0 H GLY A 11 6.691 -5.403 -0.840 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.290 -5.301 -3.448 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.238 -7.032 -3.180 1.00 0.00 H new ATOM 108 N THR A 12 4.587 -6.283 -1.928 1.00 0.00 N ATOM 109 CA THR A 12 3.143 -6.345 -2.021 1.00 0.00 C ATOM 110 C THR A 12 2.582 -6.009 -0.634 1.00 0.00 C ATOM 111 O THR A 12 3.333 -5.965 0.343 1.00 0.00 O ATOM 112 CB THR A 12 2.684 -7.788 -2.471 1.00 0.00 C ATOM 113 OG1 THR A 12 3.394 -8.175 -3.668 1.00 0.00 O ATOM 114 CG2 THR A 12 1.192 -7.859 -2.788 1.00 0.00 C ATOM 0 H THR A 12 4.953 -6.427 -0.987 1.00 0.00 H new ATOM 0 HA THR A 12 2.773 -5.638 -2.763 1.00 0.00 H new ATOM 0 HB THR A 12 2.901 -8.454 -1.636 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.108 -9.071 -3.943 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.932 -8.873 -3.092 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.618 -7.588 -1.902 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.959 -7.167 -3.597 1.00 0.00 H new ATOM 122 N CYS A 13 1.334 -5.718 -0.575 1.00 0.00 N ATOM 123 CA CYS A 13 0.639 -5.407 0.657 1.00 0.00 C ATOM 124 C CYS A 13 -0.016 -6.678 1.191 1.00 0.00 C ATOM 125 O CYS A 13 -0.152 -7.673 0.457 1.00 0.00 O ATOM 126 CB CYS A 13 -0.420 -4.342 0.391 1.00 0.00 C ATOM 127 SG CYS A 13 0.226 -2.863 -0.455 1.00 0.00 S ATOM 0 H CYS A 13 0.734 -5.684 -1.399 1.00 0.00 H new ATOM 0 HA CYS A 13 1.343 -5.025 1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.216 -4.777 -0.213 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.867 -4.042 1.339 1.00 0.00 H new ATOM 132 N ASN A 14 -0.419 -6.663 2.429 1.00 0.00 N ATOM 133 CA ASN A 14 -1.011 -7.839 3.057 1.00 0.00 C ATOM 134 C ASN A 14 -2.503 -7.791 2.931 1.00 0.00 C ATOM 135 O ASN A 14 -3.173 -8.829 2.853 1.00 0.00 O ATOM 136 CB ASN A 14 -0.606 -7.947 4.531 1.00 0.00 C ATOM 137 CG ASN A 14 0.886 -8.129 4.710 1.00 0.00 C ATOM 138 OD1 ASN A 14 1.392 -9.255 4.740 1.00 0.00 O ATOM 139 ND2 ASN A 14 1.599 -7.040 4.826 1.00 0.00 N ATOM 0 H ASN A 14 -0.353 -5.848 3.039 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.636 -8.723 2.542 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.925 -7.048 5.059 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.129 -8.788 4.988 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.610 -7.103 4.946 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.145 -6.127 4.796 1.00 0.00 H new ATOM 146 N THR A 15 -3.029 -6.598 2.914 1.00 0.00 N ATOM 147 CA THR A 15 -4.437 -6.400 2.731 1.00 0.00 C ATOM 148 C THR A 15 -4.717 -6.263 1.222 1.00 0.00 C ATOM 149 O THR A 15 -4.184 -5.361 0.571 1.00 0.00 O ATOM 150 CB THR A 15 -4.881 -5.133 3.480 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.377 -5.195 4.823 1.00 0.00 O ATOM 152 CG2 THR A 15 -6.400 -5.026 3.525 1.00 0.00 C ATOM 0 H THR A 15 -2.493 -5.737 3.027 1.00 0.00 H new ATOM 0 HA THR A 15 -4.996 -7.247 3.129 1.00 0.00 H new ATOM 0 HB THR A 15 -4.490 -4.260 2.957 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.530 -4.705 4.878 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.685 -4.121 4.061 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.792 -4.985 2.509 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.811 -5.896 4.038 1.00 0.00 H new ATOM 160 N PRO A 16 -5.555 -7.155 0.638 1.00 0.00 N ATOM 161 CA PRO A 16 -5.827 -7.182 -0.822 1.00 0.00 C ATOM 162 C PRO A 16 -6.663 -6.018 -1.323 1.00 0.00 C ATOM 163 O PRO A 16 -6.901 -5.855 -2.516 1.00 0.00 O ATOM 164 CB PRO A 16 -6.518 -8.512 -1.042 1.00 0.00 C ATOM 165 CG PRO A 16 -7.174 -8.811 0.262 1.00 0.00 C ATOM 166 CD PRO A 16 -6.278 -8.242 1.333 1.00 0.00 C ATOM 0 HA PRO A 16 -4.903 -7.078 -1.391 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.248 -8.451 -1.849 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.805 -9.290 -1.315 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.167 -8.363 0.308 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.303 -9.885 0.394 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.853 -7.865 2.179 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.593 -8.994 1.724 1.00 0.00 H new ATOM 174 N GLY A 17 -7.064 -5.235 -0.409 1.00 0.00 N ATOM 175 CA GLY A 17 -7.811 -4.025 -0.691 1.00 0.00 C ATOM 176 C GLY A 17 -6.862 -2.866 -0.908 1.00 0.00 C ATOM 177 O GLY A 17 -7.239 -1.795 -1.405 1.00 0.00 O ATOM 0 H GLY A 17 -6.893 -5.395 0.584 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.430 -4.169 -1.576 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.485 -3.803 0.137 1.00 0.00 H new ATOM 181 N CYS A 18 -5.623 -3.102 -0.567 1.00 0.00 N ATOM 182 CA CYS A 18 -4.593 -2.128 -0.687 1.00 0.00 C ATOM 183 C CYS A 18 -3.740 -2.451 -1.891 1.00 0.00 C ATOM 184 O CYS A 18 -3.561 -3.628 -2.254 1.00 0.00 O ATOM 185 CB CYS A 18 -3.752 -2.110 0.589 1.00 0.00 C ATOM 186 SG CYS A 18 -4.754 -1.963 2.105 1.00 0.00 S ATOM 0 H CYS A 18 -5.305 -3.996 -0.192 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.029 -1.138 -0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.160 -3.024 0.639 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.050 -1.277 0.543 1.00 0.00 H new ATOM 191 N THR A 19 -3.289 -1.435 -2.538 1.00 0.00 N ATOM 192 CA THR A 19 -2.462 -1.552 -3.689 1.00 0.00 C ATOM 193 C THR A 19 -1.101 -1.021 -3.316 1.00 0.00 C ATOM 194 O THR A 19 -0.991 -0.162 -2.443 1.00 0.00 O ATOM 195 CB THR A 19 -3.035 -0.695 -4.817 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.442 -0.964 -4.931 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.368 -1.019 -6.150 1.00 0.00 C ATOM 0 H THR A 19 -3.491 -0.471 -2.274 1.00 0.00 H new ATOM 0 HA THR A 19 -2.406 -2.589 -4.021 1.00 0.00 H new ATOM 0 HB THR A 19 -2.853 0.354 -4.582 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.582 -1.926 -5.055 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.797 -0.393 -6.933 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.298 -0.827 -6.077 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.533 -2.069 -6.394 1.00 0.00 H new ATOM 205 N CYS A 20 -0.099 -1.513 -3.937 1.00 0.00 N ATOM 206 CA CYS A 20 1.215 -1.092 -3.650 1.00 0.00 C ATOM 207 C CYS A 20 1.587 0.096 -4.513 1.00 0.00 C ATOM 208 O CYS A 20 1.533 0.041 -5.746 1.00 0.00 O ATOM 209 CB CYS A 20 2.186 -2.247 -3.855 1.00 0.00 C ATOM 210 SG CYS A 20 3.937 -1.863 -3.475 1.00 0.00 S ATOM 0 H CYS A 20 -0.168 -2.225 -4.664 1.00 0.00 H new ATOM 0 HA CYS A 20 1.271 -0.779 -2.608 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.869 -3.083 -3.231 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.119 -2.579 -4.891 1.00 0.00 H new ATOM 215 N SER A 21 1.866 1.172 -3.859 1.00 0.00 N ATOM 216 CA SER A 21 2.393 2.345 -4.431 1.00 0.00 C ATOM 217 C SER A 21 3.757 2.505 -3.784 1.00 0.00 C ATOM 218 O SER A 21 3.990 3.429 -2.994 1.00 0.00 O ATOM 219 CB SER A 21 1.473 3.514 -4.092 1.00 0.00 C ATOM 220 OG SER A 21 0.164 3.303 -4.631 1.00 0.00 O ATOM 0 H SER A 21 1.721 1.252 -2.853 1.00 0.00 H new ATOM 0 HA SER A 21 2.474 2.306 -5.517 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.411 3.632 -3.010 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.891 4.439 -4.490 1.00 0.00 H new ATOM 0 HG SER A 21 -0.319 4.155 -4.659 1.00 0.00 H new ATOM 226 N TRP A 22 4.601 1.521 -4.073 1.00 0.00 N ATOM 227 CA TRP A 22 5.881 1.288 -3.462 1.00 0.00 C ATOM 228 C TRP A 22 6.638 2.574 -3.115 1.00 0.00 C ATOM 229 O TRP A 22 6.765 3.488 -3.930 1.00 0.00 O ATOM 230 CB TRP A 22 6.714 0.355 -4.343 1.00 0.00 C ATOM 231 CG TRP A 22 7.894 -0.268 -3.656 1.00 0.00 C ATOM 232 CD1 TRP A 22 7.911 -1.470 -3.026 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.214 0.272 -3.515 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.153 -1.714 -2.503 1.00 0.00 N ATOM 235 CE2 TRP A 22 9.968 -0.661 -2.786 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.827 1.451 -3.930 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.299 -0.453 -2.463 1.00 0.00 C ATOM 238 CZ3 TRP A 22 11.150 1.660 -3.612 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.875 0.712 -2.885 1.00 0.00 C ATOM 0 H TRP A 22 4.384 0.826 -4.788 1.00 0.00 H new ATOM 0 HA TRP A 22 5.698 0.803 -2.503 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.069 -0.439 -4.719 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.068 0.915 -5.208 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.066 -2.138 -2.948 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.424 -2.550 -1.985 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.274 2.189 -4.492 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 11.860 -1.184 -1.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.635 2.571 -3.929 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.912 0.904 -2.652 1.00 0.00 H new ATOM 250 N PRO A 23 7.156 2.633 -1.894 1.00 0.00 N ATOM 251 CA PRO A 23 7.062 1.535 -0.941 1.00 0.00 C ATOM 252 C PRO A 23 5.817 1.575 -0.024 1.00 0.00 C ATOM 253 O PRO A 23 5.748 0.825 0.949 1.00 0.00 O ATOM 254 CB PRO A 23 8.349 1.702 -0.109 1.00 0.00 C ATOM 255 CG PRO A 23 9.044 2.900 -0.687 1.00 0.00 C ATOM 256 CD PRO A 23 7.970 3.702 -1.356 1.00 0.00 C ATOM 0 HA PRO A 23 6.960 0.580 -1.456 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.118 1.852 0.946 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.977 0.814 -0.174 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.539 3.480 0.092 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.813 2.602 -1.400 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.422 4.331 -0.655 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.363 4.358 -2.133 1.00 0.00 H new ATOM 264 N VAL A 24 4.831 2.397 -0.339 1.00 0.00 N ATOM 265 CA VAL A 24 3.662 2.526 0.524 1.00 0.00 C ATOM 266 C VAL A 24 2.392 1.947 -0.104 1.00 0.00 C ATOM 267 O VAL A 24 2.199 2.023 -1.290 1.00 0.00 O ATOM 268 CB VAL A 24 3.403 3.998 0.958 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.533 4.528 1.810 1.00 0.00 C ATOM 270 CG2 VAL A 24 3.178 4.914 -0.241 1.00 0.00 C ATOM 0 H VAL A 24 4.812 2.981 -1.175 1.00 0.00 H new ATOM 0 HA VAL A 24 3.901 1.939 1.411 1.00 0.00 H new ATOM 0 HB VAL A 24 2.491 3.992 1.554 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.321 5.558 2.096 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.631 3.915 2.706 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.463 4.493 1.243 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.001 5.932 0.107 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.060 4.898 -0.882 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.312 4.568 -0.806 1.00 0.00 H new ATOM 280 N CYS A 25 1.533 1.359 0.684 1.00 0.00 N ATOM 281 CA CYS A 25 0.313 0.878 0.173 1.00 0.00 C ATOM 282 C CYS A 25 -0.732 1.973 0.164 1.00 0.00 C ATOM 283 O CYS A 25 -0.668 2.929 0.953 1.00 0.00 O ATOM 284 CB CYS A 25 -0.173 -0.274 1.001 1.00 0.00 C ATOM 285 SG CYS A 25 0.936 -1.704 1.038 1.00 0.00 S ATOM 0 H CYS A 25 1.671 1.209 1.683 1.00 0.00 H new ATOM 0 HA CYS A 25 0.479 0.544 -0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.331 0.072 2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.143 -0.594 0.619 1.00 0.00 H new ATOM 290 N THR A 26 -1.644 1.853 -0.742 1.00 0.00 N ATOM 291 CA THR A 26 -2.769 2.720 -0.855 1.00 0.00 C ATOM 292 C THR A 26 -4.008 1.874 -0.977 1.00 0.00 C ATOM 293 O THR A 26 -3.911 0.668 -0.919 1.00 0.00 O ATOM 294 CB THR A 26 -2.635 3.627 -2.079 1.00 0.00 C ATOM 295 OG1 THR A 26 -2.247 2.846 -3.249 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.637 4.736 -1.810 1.00 0.00 C ATOM 0 H THR A 26 -1.625 1.120 -1.451 1.00 0.00 H new ATOM 0 HA THR A 26 -2.829 3.356 0.028 1.00 0.00 H new ATOM 0 HB THR A 26 -3.603 4.086 -2.283 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.317 3.049 -3.484 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.554 5.372 -2.691 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.975 5.332 -0.963 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.663 4.302 -1.583 1.00 0.00 H new ATOM 304 N ARG A 27 -5.137 2.472 -1.152 1.00 0.00 N ATOM 305 CA ARG A 27 -6.349 1.756 -1.301 1.00 0.00 C ATOM 306 C ARG A 27 -6.945 2.213 -2.597 1.00 0.00 C ATOM 307 O ARG A 27 -7.054 3.409 -2.853 1.00 0.00 O ATOM 308 CB ARG A 27 -7.291 1.982 -0.116 1.00 0.00 C ATOM 309 CG ARG A 27 -8.534 1.096 -0.126 1.00 0.00 C ATOM 310 CD ARG A 27 -9.422 1.323 1.100 1.00 0.00 C ATOM 311 NE ARG A 27 -8.712 1.067 2.374 1.00 0.00 N ATOM 312 CZ ARG A 27 -9.216 0.424 3.447 1.00 0.00 C ATOM 313 NH1 ARG A 27 -10.446 -0.086 3.433 1.00 0.00 N ATOM 314 NH2 ARG A 27 -8.487 0.326 4.541 1.00 0.00 N ATOM 0 H ARG A 27 -5.241 3.486 -1.196 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.173 0.680 -1.317 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.741 1.807 0.809 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.603 3.026 -0.109 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.110 1.293 -1.030 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.231 0.050 -0.163 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.789 2.349 1.093 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.294 0.672 1.038 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.754 1.408 2.447 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -11.027 0.006 2.600 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.807 -0.569 4.256 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.553 0.734 4.569 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.857 -0.158 5.359 1.00 0.00 H new ATOM 328 N ASN A 28 -7.281 1.293 -3.406 1.00 0.00 N ATOM 329 CA ASN A 28 -7.728 1.591 -4.765 1.00 0.00 C ATOM 330 C ASN A 28 -9.205 1.983 -4.872 1.00 0.00 C ATOM 331 O ASN A 28 -10.034 1.232 -5.369 1.00 0.00 O ATOM 332 CB ASN A 28 -7.323 0.490 -5.786 1.00 0.00 C ATOM 333 CG ASN A 28 -7.854 -0.907 -5.458 1.00 0.00 C ATOM 334 OD1 ASN A 28 -8.925 -1.300 -5.890 1.00 0.00 O ATOM 335 ND2 ASN A 28 -7.100 -1.668 -4.714 1.00 0.00 N ATOM 0 H ASN A 28 -7.266 0.299 -3.176 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.182 2.492 -5.045 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.682 0.779 -6.774 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.235 0.447 -5.842 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.402 -2.614 -4.482 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.208 -1.317 -4.364 1.00 0.00 H new ATOM 342 N GLY A 29 -9.535 3.141 -4.325 1.00 0.00 N ATOM 343 CA GLY A 29 -10.882 3.701 -4.437 1.00 0.00 C ATOM 344 C GLY A 29 -11.941 2.949 -3.642 1.00 0.00 C ATOM 345 O GLY A 29 -13.134 3.275 -3.717 1.00 0.00 O ATOM 0 H GLY A 29 -8.885 3.720 -3.793 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.861 4.738 -4.102 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.172 3.712 -5.488 1.00 0.00 H new ATOM 349 N LEU A 30 -11.514 1.977 -2.884 1.00 0.00 N ATOM 350 CA LEU A 30 -12.397 1.141 -2.107 1.00 0.00 C ATOM 351 C LEU A 30 -12.836 1.847 -0.856 1.00 0.00 C ATOM 352 O LEU A 30 -12.201 2.821 -0.450 1.00 0.00 O ATOM 353 CB LEU A 30 -11.717 -0.195 -1.780 1.00 0.00 C ATOM 354 CG LEU A 30 -11.645 -1.166 -2.931 1.00 0.00 C ATOM 355 CD1 LEU A 30 -10.705 -2.314 -2.618 1.00 0.00 C ATOM 356 CD2 LEU A 30 -13.027 -1.707 -3.255 1.00 0.00 C ATOM 0 H LEU A 30 -10.528 1.737 -2.785 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.288 0.932 -2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.705 0.005 -1.428 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -12.253 -0.668 -0.957 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.258 -0.629 -3.797 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.672 -2.999 -3.465 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -9.705 -1.924 -2.428 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -11.061 -2.845 -1.735 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -12.958 -2.406 -4.088 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -13.430 -2.221 -2.382 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -13.686 -0.882 -3.527 1.00 0.00 H new ATOM 368 N PRO A 31 -13.944 1.393 -0.243 1.00 0.00 N ATOM 369 CA PRO A 31 -14.442 1.975 0.999 1.00 0.00 C ATOM 370 C PRO A 31 -13.339 1.994 2.038 1.00 0.00 C ATOM 371 O PRO A 31 -12.604 1.005 2.214 1.00 0.00 O ATOM 372 CB PRO A 31 -15.564 1.022 1.419 1.00 0.00 C ATOM 373 CG PRO A 31 -16.009 0.375 0.150 1.00 0.00 C ATOM 374 CD PRO A 31 -14.791 0.289 -0.722 1.00 0.00 C ATOM 0 HA PRO A 31 -14.785 3.004 0.888 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.207 0.283 2.136 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -16.382 1.561 1.897 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -16.422 -0.615 0.341 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -16.793 0.960 -0.332 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -14.291 -0.674 -0.618 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -15.043 0.405 -1.776 1.00 0.00 H new ATOM 382 N VAL A 32 -13.225 3.086 2.720 1.00 0.00 N ATOM 383 CA VAL A 32 -12.176 3.290 3.627 1.00 0.00 C ATOM 384 C VAL A 32 -12.554 2.953 5.054 1.00 0.00 C ATOM 385 O VAL A 32 -13.329 3.652 5.701 1.00 0.00 O ATOM 386 CB VAL A 32 -11.591 4.718 3.517 1.00 0.00 C ATOM 387 CG1 VAL A 32 -10.734 4.854 2.270 1.00 0.00 C ATOM 388 CG2 VAL A 32 -12.684 5.787 3.507 1.00 0.00 C ATOM 0 H VAL A 32 -13.877 3.867 2.652 1.00 0.00 H new ATOM 0 HA VAL A 32 -11.392 2.588 3.343 1.00 0.00 H new ATOM 0 HB VAL A 32 -10.973 4.875 4.401 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.333 5.866 2.213 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -9.912 4.140 2.314 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -11.342 4.654 1.387 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -12.227 6.774 3.429 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -13.344 5.624 2.655 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -13.261 5.726 4.430 1.00 0.00 H new ATOM 398 N THR A 33 -12.029 1.853 5.523 1.00 0.00 N ATOM 399 CA THR A 33 -12.195 1.439 6.894 1.00 0.00 C ATOM 400 C THR A 33 -11.157 2.136 7.774 1.00 0.00 C ATOM 401 O THR A 33 -11.277 2.204 9.001 1.00 0.00 O ATOM 402 CB THR A 33 -12.080 -0.083 6.989 1.00 0.00 C ATOM 403 OG1 THR A 33 -11.001 -0.533 6.140 1.00 0.00 O ATOM 404 CG2 THR A 33 -13.371 -0.739 6.549 1.00 0.00 C ATOM 0 H THR A 33 -11.469 1.212 4.961 1.00 0.00 H new ATOM 0 HA THR A 33 -13.184 1.726 7.251 1.00 0.00 H new ATOM 0 HB THR A 33 -11.880 -0.359 8.024 1.00 0.00 H new ATOM 0 HG1 THR A 33 -10.923 -1.508 6.199 1.00 0.00 H new ATOM 0 HG21 THR A 33 -13.272 -1.822 6.623 1.00 0.00 H new ATOM 0 HG22 THR A 33 -14.186 -0.404 7.191 1.00 0.00 H new ATOM 0 HG23 THR A 33 -13.586 -0.464 5.516 1.00 0.00 H new TER 412 THR A 33