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 H3 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD Set 1.1: A 19 THR OG1 : rot -80:sc= 0.192 USER MOD Set 1.2: A 28 ASN : amide:sc= -0.725 K(o=-0.53,f=0.22) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0328 USER MOD Single : A 14 ASN : amide:sc= 0.925 K(o=0.92,f=0) USER MOD Single : A 15 THR OG1 : rot 93:sc= 1.27 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.346 7.679 5.123 1.00 0.00 N ATOM 2 CA GLY A 1 -7.089 7.881 5.801 1.00 0.00 C ATOM 3 C GLY A 1 -5.950 7.756 4.831 1.00 0.00 C ATOM 4 O GLY A 1 -5.887 8.494 3.835 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.126 7.768 5.805 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.073 8.866 6.267 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.977 7.149 6.601 1.00 0.00 H new ATOM 8 N GLY A 2 -5.087 6.809 5.076 1.00 0.00 N ATOM 9 CA GLY A 2 -3.996 6.565 4.179 1.00 0.00 C ATOM 10 C GLY A 2 -4.271 5.357 3.324 1.00 0.00 C ATOM 11 O GLY A 2 -3.417 4.924 2.542 1.00 0.00 O ATOM 0 H GLY A 2 -5.119 6.195 5.890 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.838 7.437 3.545 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.078 6.413 4.747 1.00 0.00 H new ATOM 15 N GLY A 3 -5.466 4.796 3.478 1.00 0.00 N ATOM 16 CA GLY A 3 -5.846 3.595 2.769 1.00 0.00 C ATOM 17 C GLY A 3 -5.324 2.390 3.489 1.00 0.00 C ATOM 18 O GLY A 3 -6.075 1.510 3.899 1.00 0.00 O ATOM 0 H GLY A 3 -6.189 5.164 4.096 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.931 3.539 2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.451 3.622 1.753 1.00 0.00 H new ATOM 22 N CYS A 4 -4.044 2.379 3.640 1.00 0.00 N ATOM 23 CA CYS A 4 -3.315 1.409 4.365 1.00 0.00 C ATOM 24 C CYS A 4 -2.077 2.064 4.911 1.00 0.00 C ATOM 25 O CYS A 4 -1.413 2.820 4.208 1.00 0.00 O ATOM 26 CB CYS A 4 -2.947 0.202 3.496 1.00 0.00 C ATOM 27 SG CYS A 4 -4.214 -1.110 3.424 1.00 0.00 S ATOM 0 H CYS A 4 -3.445 3.096 3.232 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.936 1.030 5.177 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.748 0.550 2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.020 -0.229 3.873 1.00 0.00 H new ATOM 32 N GLY A 5 -1.796 1.820 6.162 1.00 0.00 N ATOM 33 CA GLY A 5 -0.610 2.358 6.773 1.00 0.00 C ATOM 34 C GLY A 5 0.540 1.416 6.584 1.00 0.00 C ATOM 35 O GLY A 5 1.685 1.720 6.924 1.00 0.00 O ATOM 0 H GLY A 5 -2.374 1.250 6.780 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.373 3.327 6.333 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.783 2.524 7.836 1.00 0.00 H new ATOM 39 N GLU A 6 0.229 0.267 6.025 1.00 0.00 N ATOM 40 CA GLU A 6 1.214 -0.735 5.771 1.00 0.00 C ATOM 41 C GLU A 6 1.996 -0.370 4.519 1.00 0.00 C ATOM 42 O GLU A 6 1.467 0.278 3.591 1.00 0.00 O ATOM 43 CB GLU A 6 0.592 -2.143 5.670 1.00 0.00 C ATOM 44 CG GLU A 6 -0.483 -2.305 4.602 1.00 0.00 C ATOM 45 CD GLU A 6 -0.930 -3.737 4.443 1.00 0.00 C ATOM 46 OE1 GLU A 6 -0.107 -4.574 4.067 1.00 0.00 O ATOM 47 OE2 GLU A 6 -2.111 -4.058 4.711 1.00 0.00 O ATOM 0 H GLU A 6 -0.716 0.011 5.738 1.00 0.00 H new ATOM 0 HA GLU A 6 1.902 -0.770 6.616 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.388 -2.861 5.472 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.162 -2.402 6.637 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.343 -1.686 4.860 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.101 -1.939 3.649 1.00 0.00 H new ATOM 54 N THR A 7 3.229 -0.736 4.496 1.00 0.00 N ATOM 55 CA THR A 7 4.074 -0.411 3.427 1.00 0.00 C ATOM 56 C THR A 7 4.312 -1.633 2.553 1.00 0.00 C ATOM 57 O THR A 7 4.208 -2.765 3.018 1.00 0.00 O ATOM 58 CB THR A 7 5.400 0.147 3.961 1.00 0.00 C ATOM 59 OG1 THR A 7 5.967 -0.745 4.946 1.00 0.00 O ATOM 60 CG2 THR A 7 5.221 1.526 4.567 1.00 0.00 C ATOM 0 H THR A 7 3.676 -1.278 5.236 1.00 0.00 H new ATOM 0 HA THR A 7 3.598 0.355 2.815 1.00 0.00 H new ATOM 0 HB THR A 7 6.081 0.230 3.114 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.813 -0.375 5.274 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.181 1.889 4.935 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.840 2.210 3.809 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.513 1.471 5.394 1.00 0.00 H new ATOM 68 N CYS A 8 4.631 -1.412 1.311 1.00 0.00 N ATOM 69 CA CYS A 8 4.859 -2.483 0.394 1.00 0.00 C ATOM 70 C CYS A 8 6.276 -2.409 -0.113 1.00 0.00 C ATOM 71 O CYS A 8 6.555 -2.666 -1.275 1.00 0.00 O ATOM 72 CB CYS A 8 3.872 -2.399 -0.751 1.00 0.00 C ATOM 73 SG CYS A 8 4.035 -0.952 -1.847 1.00 0.00 S ATOM 0 H CYS A 8 4.740 -0.481 0.908 1.00 0.00 H new ATOM 0 HA CYS A 8 4.715 -3.439 0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.971 -3.300 -1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.864 -2.403 -0.336 1.00 0.00 H new ATOM 78 N VAL A 9 7.177 -2.120 0.800 1.00 0.00 N ATOM 79 CA VAL A 9 8.608 -1.969 0.493 1.00 0.00 C ATOM 80 C VAL A 9 9.167 -3.237 -0.180 1.00 0.00 C ATOM 81 O VAL A 9 9.971 -3.150 -1.108 1.00 0.00 O ATOM 82 CB VAL A 9 9.449 -1.631 1.756 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.903 -1.340 1.399 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.844 -0.469 2.527 1.00 0.00 C ATOM 0 H VAL A 9 6.951 -1.980 1.785 1.00 0.00 H new ATOM 0 HA VAL A 9 8.689 -1.130 -0.199 1.00 0.00 H new ATOM 0 HB VAL A 9 9.432 -2.511 2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.461 -1.108 2.306 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.341 -2.214 0.917 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.947 -0.490 0.718 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.455 -0.257 3.404 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.809 0.413 1.888 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.834 -0.729 2.843 1.00 0.00 H new ATOM 94 N GLY A 10 8.684 -4.394 0.248 1.00 0.00 N ATOM 95 CA GLY A 10 9.109 -5.654 -0.336 1.00 0.00 C ATOM 96 C GLY A 10 8.209 -6.083 -1.482 1.00 0.00 C ATOM 97 O GLY A 10 8.380 -7.161 -2.054 1.00 0.00 O ATOM 0 H GLY A 10 7.998 -4.485 0.997 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.134 -5.559 -0.696 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.111 -6.427 0.432 1.00 0.00 H new ATOM 101 N GLY A 11 7.260 -5.235 -1.816 1.00 0.00 N ATOM 102 CA GLY A 11 6.346 -5.507 -2.895 1.00 0.00 C ATOM 103 C GLY A 11 5.185 -6.380 -2.475 1.00 0.00 C ATOM 104 O GLY A 11 4.803 -7.303 -3.201 1.00 0.00 O ATOM 0 H GLY A 11 7.104 -4.343 -1.347 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.963 -4.565 -3.286 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.885 -5.994 -3.708 1.00 0.00 H new ATOM 108 N THR A 12 4.626 -6.111 -1.315 1.00 0.00 N ATOM 109 CA THR A 12 3.510 -6.863 -0.827 1.00 0.00 C ATOM 110 C THR A 12 2.692 -6.056 0.143 1.00 0.00 C ATOM 111 O THR A 12 3.204 -5.166 0.828 1.00 0.00 O ATOM 112 CB THR A 12 3.933 -8.223 -0.190 1.00 0.00 C ATOM 113 OG1 THR A 12 2.820 -8.886 0.440 1.00 0.00 O ATOM 114 CG2 THR A 12 5.082 -8.071 0.793 1.00 0.00 C ATOM 0 H THR A 12 4.937 -5.366 -0.692 1.00 0.00 H new ATOM 0 HA THR A 12 2.893 -7.095 -1.695 1.00 0.00 H new ATOM 0 HB THR A 12 4.283 -8.846 -1.013 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.121 -9.735 0.827 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.337 -9.046 1.208 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.949 -7.657 0.278 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.785 -7.400 1.599 1.00 0.00 H new ATOM 122 N CYS A 13 1.447 -6.378 0.166 1.00 0.00 N ATOM 123 CA CYS A 13 0.458 -5.772 1.030 1.00 0.00 C ATOM 124 C CYS A 13 -0.444 -6.880 1.569 1.00 0.00 C ATOM 125 O CYS A 13 -0.682 -7.885 0.879 1.00 0.00 O ATOM 126 CB CYS A 13 -0.380 -4.726 0.266 1.00 0.00 C ATOM 127 SG CYS A 13 0.581 -3.343 -0.463 1.00 0.00 S ATOM 0 H CYS A 13 1.058 -7.102 -0.438 1.00 0.00 H new ATOM 0 HA CYS A 13 0.957 -5.255 1.850 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.924 -5.231 -0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.124 -4.312 0.946 1.00 0.00 H new ATOM 132 N ASN A 14 -0.898 -6.727 2.785 1.00 0.00 N ATOM 133 CA ASN A 14 -1.749 -7.714 3.460 1.00 0.00 C ATOM 134 C ASN A 14 -3.199 -7.461 3.132 1.00 0.00 C ATOM 135 O ASN A 14 -3.991 -8.389 2.942 1.00 0.00 O ATOM 136 CB ASN A 14 -1.555 -7.641 4.983 1.00 0.00 C ATOM 137 CG ASN A 14 -0.130 -7.915 5.425 1.00 0.00 C ATOM 138 OD1 ASN A 14 0.244 -9.049 5.707 1.00 0.00 O ATOM 139 ND2 ASN A 14 0.678 -6.886 5.479 1.00 0.00 N ATOM 0 H ASN A 14 -0.693 -5.907 3.356 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.464 -8.706 3.110 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.852 -6.652 5.332 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.220 -8.360 5.461 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.649 -7.015 5.762 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.336 -5.956 5.238 1.00 0.00 H new ATOM 146 N THR A 15 -3.555 -6.207 3.080 1.00 0.00 N ATOM 147 CA THR A 15 -4.896 -5.821 2.741 1.00 0.00 C ATOM 148 C THR A 15 -5.071 -5.922 1.205 1.00 0.00 C ATOM 149 O THR A 15 -4.356 -5.253 0.465 1.00 0.00 O ATOM 150 CB THR A 15 -5.143 -4.378 3.214 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.700 -4.249 4.585 1.00 0.00 O ATOM 152 CG2 THR A 15 -6.622 -4.027 3.134 1.00 0.00 C ATOM 0 H THR A 15 -2.926 -5.427 3.271 1.00 0.00 H new ATOM 0 HA THR A 15 -5.615 -6.479 3.229 1.00 0.00 H new ATOM 0 HB THR A 15 -4.588 -3.698 2.568 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.774 -3.929 4.601 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.772 -3.002 3.474 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.963 -4.121 2.103 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.192 -4.706 3.768 1.00 0.00 H new ATOM 160 N PRO A 16 -6.032 -6.752 0.704 1.00 0.00 N ATOM 161 CA PRO A 16 -6.211 -6.990 -0.752 1.00 0.00 C ATOM 162 C PRO A 16 -6.823 -5.811 -1.476 1.00 0.00 C ATOM 163 O PRO A 16 -6.875 -5.743 -2.708 1.00 0.00 O ATOM 164 CB PRO A 16 -7.108 -8.217 -0.813 1.00 0.00 C ATOM 165 CG PRO A 16 -7.893 -8.173 0.458 1.00 0.00 C ATOM 166 CD PRO A 16 -6.993 -7.548 1.498 1.00 0.00 C ATOM 0 HA PRO A 16 -5.256 -7.135 -1.256 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.762 -8.187 -1.684 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.522 -9.133 -0.886 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.804 -7.588 0.331 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.198 -9.175 0.760 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.556 -6.921 2.189 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.487 -8.306 2.096 1.00 0.00 H new ATOM 174 N GLY A 17 -7.230 -4.899 -0.699 1.00 0.00 N ATOM 175 CA GLY A 17 -7.803 -3.665 -1.176 1.00 0.00 C ATOM 176 C GLY A 17 -6.739 -2.623 -1.294 1.00 0.00 C ATOM 177 O GLY A 17 -6.964 -1.522 -1.803 1.00 0.00 O ATOM 0 H GLY A 17 -7.184 -4.967 0.318 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.277 -3.824 -2.144 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.581 -3.327 -0.492 1.00 0.00 H new ATOM 181 N CYS A 18 -5.571 -2.976 -0.827 1.00 0.00 N ATOM 182 CA CYS A 18 -4.463 -2.120 -0.877 1.00 0.00 C ATOM 183 C CYS A 18 -3.446 -2.608 -1.872 1.00 0.00 C ATOM 184 O CYS A 18 -2.995 -3.749 -1.849 1.00 0.00 O ATOM 185 CB CYS A 18 -3.882 -1.871 0.498 1.00 0.00 C ATOM 186 SG CYS A 18 -5.026 -0.957 1.584 1.00 0.00 S ATOM 0 H CYS A 18 -5.381 -3.883 -0.400 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.803 -1.148 -1.234 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.631 -2.825 0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.953 -1.310 0.400 1.00 0.00 H new ATOM 191 N THR A 19 -3.132 -1.726 -2.729 1.00 0.00 N ATOM 192 CA THR A 19 -2.290 -1.885 -3.837 1.00 0.00 C ATOM 193 C THR A 19 -0.930 -1.319 -3.468 1.00 0.00 C ATOM 194 O THR A 19 -0.841 -0.419 -2.614 1.00 0.00 O ATOM 195 CB THR A 19 -2.887 -1.007 -4.929 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.323 -1.155 -4.887 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.378 -1.395 -6.305 1.00 0.00 C ATOM 0 H THR A 19 -3.497 -0.776 -2.665 1.00 0.00 H new ATOM 0 HA THR A 19 -2.194 -2.925 -4.147 1.00 0.00 H new ATOM 0 HB THR A 19 -2.592 0.027 -4.751 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.580 -1.983 -5.343 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.828 -0.745 -7.056 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.294 -1.288 -6.335 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.647 -2.431 -6.514 1.00 0.00 H new ATOM 205 N CYS A 20 0.093 -1.805 -4.076 1.00 0.00 N ATOM 206 CA CYS A 20 1.395 -1.313 -3.801 1.00 0.00 C ATOM 207 C CYS A 20 1.684 -0.092 -4.642 1.00 0.00 C ATOM 208 O CYS A 20 1.655 -0.137 -5.865 1.00 0.00 O ATOM 209 CB CYS A 20 2.453 -2.377 -4.046 1.00 0.00 C ATOM 210 SG CYS A 20 4.166 -1.814 -3.691 1.00 0.00 S ATOM 0 H CYS A 20 0.052 -2.549 -4.773 1.00 0.00 H new ATOM 0 HA CYS A 20 1.430 -1.038 -2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.231 -3.247 -3.428 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.395 -2.702 -5.085 1.00 0.00 H new ATOM 215 N SER A 21 1.893 0.989 -3.986 1.00 0.00 N ATOM 216 CA SER A 21 2.329 2.189 -4.597 1.00 0.00 C ATOM 217 C SER A 21 3.573 2.529 -3.834 1.00 0.00 C ATOM 218 O SER A 21 3.549 3.349 -2.914 1.00 0.00 O ATOM 219 CB SER A 21 1.258 3.289 -4.472 1.00 0.00 C ATOM 220 OG SER A 21 1.571 4.459 -5.234 1.00 0.00 O ATOM 0 H SER A 21 1.761 1.066 -2.977 1.00 0.00 H new ATOM 0 HA SER A 21 2.510 2.091 -5.667 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.297 2.893 -4.801 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.147 3.564 -3.423 1.00 0.00 H new ATOM 0 HG SER A 21 0.859 5.123 -5.121 1.00 0.00 H new ATOM 226 N TRP A 22 4.616 1.773 -4.145 1.00 0.00 N ATOM 227 CA TRP A 22 5.866 1.759 -3.449 1.00 0.00 C ATOM 228 C TRP A 22 6.324 3.152 -3.009 1.00 0.00 C ATOM 229 O TRP A 22 6.282 4.122 -3.784 1.00 0.00 O ATOM 230 CB TRP A 22 6.925 1.046 -4.292 1.00 0.00 C ATOM 231 CG TRP A 22 8.154 0.636 -3.533 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.349 -0.555 -2.916 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.340 1.407 -3.292 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.577 -0.583 -2.315 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.202 0.607 -2.520 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.754 2.687 -3.646 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.445 1.043 -2.097 1.00 0.00 C ATOM 238 CZ3 TRP A 22 10.992 3.122 -3.226 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.825 2.304 -2.457 1.00 0.00 C ATOM 0 H TRP A 22 4.598 1.125 -4.932 1.00 0.00 H new ATOM 0 HA TRP A 22 5.721 1.200 -2.525 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.477 0.159 -4.740 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.221 1.702 -5.111 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.636 -1.366 -2.901 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.963 -1.371 -1.795 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.117 3.327 -4.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 12.090 0.410 -1.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.325 4.113 -3.496 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.788 2.677 -2.141 1.00 0.00 H new ATOM 250 N PRO A 23 6.762 3.255 -1.760 1.00 0.00 N ATOM 251 CA PRO A 23 6.852 2.114 -0.856 1.00 0.00 C ATOM 252 C PRO A 23 5.606 1.889 0.023 1.00 0.00 C ATOM 253 O PRO A 23 5.667 1.125 0.982 1.00 0.00 O ATOM 254 CB PRO A 23 8.061 2.480 0.027 1.00 0.00 C ATOM 255 CG PRO A 23 8.492 3.844 -0.433 1.00 0.00 C ATOM 256 CD PRO A 23 7.305 4.437 -1.132 1.00 0.00 C ATOM 0 HA PRO A 23 6.943 1.182 -1.414 1.00 0.00 H new ATOM 0 HB2 PRO A 23 7.788 2.489 1.082 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.866 1.754 -0.088 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.797 4.462 0.411 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.348 3.777 -1.105 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.602 4.900 -0.439 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.588 5.201 -1.857 1.00 0.00 H new ATOM 264 N VAL A 24 4.484 2.503 -0.300 1.00 0.00 N ATOM 265 CA VAL A 24 3.320 2.385 0.561 1.00 0.00 C ATOM 266 C VAL A 24 2.133 1.668 -0.091 1.00 0.00 C ATOM 267 O VAL A 24 1.918 1.753 -1.298 1.00 0.00 O ATOM 268 CB VAL A 24 2.847 3.757 1.117 1.00 0.00 C ATOM 269 CG1 VAL A 24 3.881 4.368 2.041 1.00 0.00 C ATOM 270 CG2 VAL A 24 2.507 4.730 -0.011 1.00 0.00 C ATOM 0 H VAL A 24 4.353 3.077 -1.133 1.00 0.00 H new ATOM 0 HA VAL A 24 3.667 1.764 1.387 1.00 0.00 H new ATOM 0 HB VAL A 24 1.941 3.571 1.694 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.517 5.326 2.411 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.059 3.698 2.882 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.812 4.520 1.495 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.180 5.679 0.413 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.390 4.894 -0.629 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.708 4.312 -0.624 1.00 0.00 H new ATOM 280 N CYS A 25 1.375 0.944 0.698 1.00 0.00 N ATOM 281 CA CYS A 25 0.190 0.366 0.221 1.00 0.00 C ATOM 282 C CYS A 25 -0.920 1.400 0.295 1.00 0.00 C ATOM 283 O CYS A 25 -1.078 2.096 1.303 1.00 0.00 O ATOM 284 CB CYS A 25 -0.185 -0.822 1.046 1.00 0.00 C ATOM 285 SG CYS A 25 1.054 -2.150 1.122 1.00 0.00 S ATOM 0 H CYS A 25 1.580 0.753 1.679 1.00 0.00 H new ATOM 0 HA CYS A 25 0.339 0.040 -0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.393 -0.485 2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.112 -1.237 0.652 1.00 0.00 H new ATOM 290 N THR A 26 -1.642 1.510 -0.758 1.00 0.00 N ATOM 291 CA THR A 26 -2.741 2.435 -0.891 1.00 0.00 C ATOM 292 C THR A 26 -3.903 1.715 -1.526 1.00 0.00 C ATOM 293 O THR A 26 -3.799 0.564 -1.773 1.00 0.00 O ATOM 294 CB THR A 26 -2.323 3.607 -1.753 1.00 0.00 C ATOM 295 OG1 THR A 26 -1.498 3.118 -2.831 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.573 4.643 -0.939 1.00 0.00 C ATOM 0 H THR A 26 -1.490 0.943 -1.592 1.00 0.00 H new ATOM 0 HA THR A 26 -3.032 2.811 0.090 1.00 0.00 H new ATOM 0 HB THR A 26 -3.212 4.091 -2.157 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.222 3.868 -3.398 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.285 5.473 -1.584 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.215 5.011 -0.138 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.679 4.191 -0.509 1.00 0.00 H new ATOM 304 N ARG A 27 -4.983 2.370 -1.805 1.00 0.00 N ATOM 305 CA ARG A 27 -6.104 1.715 -2.348 1.00 0.00 C ATOM 306 C ARG A 27 -6.368 2.218 -3.757 1.00 0.00 C ATOM 307 O ARG A 27 -6.778 3.366 -3.946 1.00 0.00 O ATOM 308 CB ARG A 27 -7.307 1.959 -1.471 1.00 0.00 C ATOM 309 CG ARG A 27 -7.140 1.531 -0.021 1.00 0.00 C ATOM 310 CD ARG A 27 -8.407 1.770 0.789 1.00 0.00 C ATOM 311 NE ARG A 27 -9.487 0.830 0.450 1.00 0.00 N ATOM 312 CZ ARG A 27 -10.788 1.141 0.343 1.00 0.00 C ATOM 313 NH1 ARG A 27 -11.188 2.411 0.345 1.00 0.00 N ATOM 314 NH2 ARG A 27 -11.681 0.172 0.191 1.00 0.00 N ATOM 0 H ARG A 27 -5.102 3.372 -1.659 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.909 0.644 -2.392 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.547 3.022 -1.495 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.161 1.430 -1.895 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.878 0.474 0.018 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.313 2.081 0.427 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.176 1.683 1.851 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.753 2.790 0.621 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.224 -0.141 0.282 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.502 3.162 0.429 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -12.180 2.633 0.263 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.377 -0.801 0.156 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.672 0.400 0.109 1.00 0.00 H new ATOM 328 N ASN A 28 -6.073 1.400 -4.741 1.00 0.00 N ATOM 329 CA ASN A 28 -6.306 1.782 -6.149 1.00 0.00 C ATOM 330 C ASN A 28 -7.802 1.871 -6.470 1.00 0.00 C ATOM 331 O ASN A 28 -8.572 0.968 -6.130 1.00 0.00 O ATOM 332 CB ASN A 28 -5.587 0.840 -7.173 1.00 0.00 C ATOM 333 CG ASN A 28 -6.213 -0.570 -7.396 1.00 0.00 C ATOM 334 OD1 ASN A 28 -6.132 -1.122 -8.501 1.00 0.00 O ATOM 335 ND2 ASN A 28 -6.805 -1.167 -6.388 1.00 0.00 N ATOM 0 H ASN A 28 -5.674 0.470 -4.613 1.00 0.00 H new ATOM 0 HA ASN A 28 -5.863 2.772 -6.260 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.550 1.351 -8.135 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -4.557 0.705 -6.844 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.205 -2.097 -6.510 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.865 -0.701 -5.483 1.00 0.00 H new ATOM 342 N GLY A 29 -8.210 3.001 -7.033 1.00 0.00 N ATOM 343 CA GLY A 29 -9.584 3.204 -7.484 1.00 0.00 C ATOM 344 C GLY A 29 -10.608 3.099 -6.372 1.00 0.00 C ATOM 345 O GLY A 29 -11.780 2.796 -6.617 1.00 0.00 O ATOM 0 H GLY A 29 -7.600 3.803 -7.191 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.664 4.187 -7.949 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.818 2.468 -8.253 1.00 0.00 H new ATOM 349 N LEU A 30 -10.189 3.368 -5.170 1.00 0.00 N ATOM 350 CA LEU A 30 -11.038 3.216 -4.022 1.00 0.00 C ATOM 351 C LEU A 30 -11.117 4.481 -3.210 1.00 0.00 C ATOM 352 O LEU A 30 -10.148 5.244 -3.154 1.00 0.00 O ATOM 353 CB LEU A 30 -10.571 2.038 -3.174 1.00 0.00 C ATOM 354 CG LEU A 30 -10.935 0.663 -3.716 1.00 0.00 C ATOM 355 CD1 LEU A 30 -10.085 -0.414 -3.069 1.00 0.00 C ATOM 356 CD2 LEU A 30 -12.405 0.371 -3.452 1.00 0.00 C ATOM 0 H LEU A 30 -9.248 3.699 -4.957 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.048 3.008 -4.376 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -9.488 2.094 -3.069 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -10.994 2.140 -2.175 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.748 0.661 -4.790 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.363 -1.388 -3.472 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -9.033 -0.222 -3.278 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.248 -0.407 -1.991 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -12.656 -0.615 -3.843 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -12.594 0.394 -2.379 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -13.020 1.124 -3.945 1.00 0.00 H new ATOM 368 N PRO A 31 -12.296 4.735 -2.615 1.00 0.00 N ATOM 369 CA PRO A 31 -12.555 5.904 -1.762 1.00 0.00 C ATOM 370 C PRO A 31 -11.508 6.105 -0.685 1.00 0.00 C ATOM 371 O PRO A 31 -11.039 5.142 -0.048 1.00 0.00 O ATOM 372 CB PRO A 31 -13.916 5.601 -1.145 1.00 0.00 C ATOM 373 CG PRO A 31 -14.588 4.732 -2.143 1.00 0.00 C ATOM 374 CD PRO A 31 -13.503 3.896 -2.757 1.00 0.00 C ATOM 0 HA PRO A 31 -12.528 6.830 -2.337 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -13.813 5.097 -0.184 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -14.484 6.514 -0.967 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -15.343 4.105 -1.669 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -15.097 5.328 -2.900 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -13.391 2.942 -2.241 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -13.714 3.670 -3.802 1.00 0.00 H new ATOM 382 N VAL A 32 -11.138 7.345 -0.495 1.00 0.00 N ATOM 383 CA VAL A 32 -10.126 7.693 0.447 1.00 0.00 C ATOM 384 C VAL A 32 -10.581 7.502 1.886 1.00 0.00 C ATOM 385 O VAL A 32 -11.589 8.055 2.337 1.00 0.00 O ATOM 386 CB VAL A 32 -9.543 9.116 0.210 1.00 0.00 C ATOM 387 CG1 VAL A 32 -10.614 10.196 0.252 1.00 0.00 C ATOM 388 CG2 VAL A 32 -8.422 9.426 1.193 1.00 0.00 C ATOM 0 H VAL A 32 -11.537 8.139 -0.995 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.309 6.991 0.276 1.00 0.00 H new ATOM 0 HB VAL A 32 -9.125 9.117 -0.797 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.155 11.170 0.081 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -11.356 10.003 -0.523 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -11.099 10.190 1.228 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -8.036 10.427 1.001 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.807 9.375 2.212 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.620 8.698 1.071 1.00 0.00 H new ATOM 398 N THR A 33 -9.863 6.680 2.557 1.00 0.00 N ATOM 399 CA THR A 33 -10.058 6.427 3.952 1.00 0.00 C ATOM 400 C THR A 33 -8.705 6.485 4.688 1.00 0.00 C ATOM 401 O THR A 33 -7.974 5.490 4.797 1.00 0.00 O ATOM 402 CB THR A 33 -10.846 5.086 4.222 1.00 0.00 C ATOM 403 OG1 THR A 33 -10.943 4.809 5.634 1.00 0.00 O ATOM 404 CG2 THR A 33 -10.226 3.891 3.494 1.00 0.00 C ATOM 0 H THR A 33 -9.098 6.144 2.147 1.00 0.00 H new ATOM 0 HA THR A 33 -10.696 7.213 4.356 1.00 0.00 H new ATOM 0 HB THR A 33 -11.850 5.234 3.823 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.437 3.974 5.770 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.804 2.993 3.712 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.233 4.076 2.420 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.199 3.752 3.832 1.00 0.00 H new TER 412 THR A 33