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 19 THR OG1 : rot 180:sc= -0.118 USER MOD Set 1.2: A 28 ASN : amide:sc= -0.6 X(o=-0.72,f=-0.29) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0378 (180deg=-0.0378) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00989 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.182 USER MOD Single : A 14 ASN : amide:sc= -0.837 K(o=-0.84,f=-9.2e-05) USER MOD Single : A 15 THR OG1 : rot -177:sc= 1.25 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 -11.796 3.716 5.486 1.00 0.00 N ATOM 2 CA GLY A 1 -10.542 4.285 5.854 1.00 0.00 C ATOM 3 C GLY A 1 -10.117 5.231 4.773 1.00 0.00 C ATOM 4 O GLY A 1 -10.719 5.221 3.689 1.00 0.00 O ATOM 0 H3 GLY A 1 -12.108 3.055 6.226 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.628 4.810 6.805 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.795 3.502 5.988 1.00 0.00 H new ATOM 8 N GLY A 2 -9.115 6.028 5.033 1.00 0.00 N ATOM 9 CA GLY A 2 -8.671 6.998 4.057 1.00 0.00 C ATOM 10 C GLY A 2 -7.610 6.441 3.138 1.00 0.00 C ATOM 11 O GLY A 2 -7.379 6.960 2.047 1.00 0.00 O ATOM 0 H GLY A 2 -8.590 6.028 5.908 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -9.523 7.331 3.465 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -8.279 7.875 4.572 1.00 0.00 H new ATOM 15 N GLY A 3 -6.977 5.389 3.563 1.00 0.00 N ATOM 16 CA GLY A 3 -5.937 4.787 2.786 1.00 0.00 C ATOM 17 C GLY A 3 -5.485 3.515 3.408 1.00 0.00 C ATOM 18 O GLY A 3 -6.308 2.755 3.919 1.00 0.00 O ATOM 0 H GLY A 3 -7.166 4.927 4.452 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.296 4.596 1.775 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.096 5.475 2.700 1.00 0.00 H new ATOM 22 N CYS A 4 -4.202 3.279 3.400 1.00 0.00 N ATOM 23 CA CYS A 4 -3.646 2.091 3.992 1.00 0.00 C ATOM 24 C CYS A 4 -2.340 2.428 4.670 1.00 0.00 C ATOM 25 O CYS A 4 -1.515 3.149 4.119 1.00 0.00 O ATOM 26 CB CYS A 4 -3.476 0.964 2.957 1.00 0.00 C ATOM 27 SG CYS A 4 -5.042 0.389 2.222 1.00 0.00 S ATOM 0 H CYS A 4 -3.512 3.904 2.983 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.343 1.717 4.742 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.819 1.313 2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.979 0.119 3.433 1.00 0.00 H new ATOM 32 N GLY A 5 -2.162 1.920 5.862 1.00 0.00 N ATOM 33 CA GLY A 5 -0.987 2.231 6.640 1.00 0.00 C ATOM 34 C GLY A 5 0.087 1.196 6.469 1.00 0.00 C ATOM 35 O GLY A 5 1.179 1.308 7.029 1.00 0.00 O ATOM 0 H GLY A 5 -2.818 1.286 6.318 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.602 3.206 6.342 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.258 2.303 7.693 1.00 0.00 H new ATOM 39 N GLU A 6 -0.224 0.186 5.716 1.00 0.00 N ATOM 40 CA GLU A 6 0.723 -0.837 5.418 1.00 0.00 C ATOM 41 C GLU A 6 1.600 -0.436 4.259 1.00 0.00 C ATOM 42 O GLU A 6 1.157 0.227 3.312 1.00 0.00 O ATOM 43 CB GLU A 6 0.082 -2.223 5.193 1.00 0.00 C ATOM 44 CG GLU A 6 -1.233 -2.243 4.419 1.00 0.00 C ATOM 45 CD GLU A 6 -2.428 -1.974 5.307 1.00 0.00 C ATOM 46 OE1 GLU A 6 -2.812 -0.811 5.492 1.00 0.00 O ATOM 47 OE2 GLU A 6 -2.994 -2.932 5.853 1.00 0.00 O ATOM 0 H GLU A 6 -1.142 0.050 5.292 1.00 0.00 H new ATOM 0 HA GLU A 6 1.348 -0.945 6.304 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.800 -2.850 4.664 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.087 -2.684 6.166 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.197 -1.495 3.627 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.353 -3.213 3.937 1.00 0.00 H new ATOM 54 N THR A 7 2.834 -0.784 4.358 1.00 0.00 N ATOM 55 CA THR A 7 3.789 -0.484 3.373 1.00 0.00 C ATOM 56 C THR A 7 4.150 -1.753 2.599 1.00 0.00 C ATOM 57 O THR A 7 4.024 -2.871 3.127 1.00 0.00 O ATOM 58 CB THR A 7 5.020 0.122 4.049 1.00 0.00 C ATOM 59 OG1 THR A 7 5.418 -0.714 5.156 1.00 0.00 O ATOM 60 CG2 THR A 7 4.724 1.524 4.565 1.00 0.00 C ATOM 0 H THR A 7 3.209 -1.300 5.154 1.00 0.00 H new ATOM 0 HA THR A 7 3.387 0.238 2.662 1.00 0.00 H new ATOM 0 HB THR A 7 5.822 0.183 3.313 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.208 -0.328 5.590 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.615 1.932 5.041 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.432 2.164 3.732 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.912 1.481 5.291 1.00 0.00 H new ATOM 68 N CYS A 8 4.575 -1.595 1.372 1.00 0.00 N ATOM 69 CA CYS A 8 4.902 -2.718 0.530 1.00 0.00 C ATOM 70 C CYS A 8 6.318 -2.624 0.070 1.00 0.00 C ATOM 71 O CYS A 8 6.660 -3.040 -1.028 1.00 0.00 O ATOM 72 CB CYS A 8 3.969 -2.770 -0.653 1.00 0.00 C ATOM 73 SG CYS A 8 3.870 -1.254 -1.664 1.00 0.00 S ATOM 0 H CYS A 8 4.704 -0.686 0.928 1.00 0.00 H new ATOM 0 HA CYS A 8 4.785 -3.635 1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.278 -3.593 -1.298 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.969 -3.007 -0.291 1.00 0.00 H new ATOM 78 N VAL A 9 7.154 -2.160 0.963 1.00 0.00 N ATOM 79 CA VAL A 9 8.580 -1.965 0.697 1.00 0.00 C ATOM 80 C VAL A 9 9.223 -3.308 0.319 1.00 0.00 C ATOM 81 O VAL A 9 10.099 -3.374 -0.546 1.00 0.00 O ATOM 82 CB VAL A 9 9.326 -1.378 1.930 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.737 -0.952 1.561 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.564 -0.218 2.537 1.00 0.00 C ATOM 0 H VAL A 9 6.874 -1.900 1.909 1.00 0.00 H new ATOM 0 HA VAL A 9 8.666 -1.254 -0.125 1.00 0.00 H new ATOM 0 HB VAL A 9 9.389 -2.167 2.679 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.236 -0.545 2.441 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.293 -1.815 1.194 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.695 -0.190 0.783 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.113 0.168 3.396 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.450 0.571 1.794 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.580 -0.558 2.859 1.00 0.00 H new ATOM 94 N GLY A 10 8.718 -4.366 0.928 1.00 0.00 N ATOM 95 CA GLY A 10 9.209 -5.695 0.674 1.00 0.00 C ATOM 96 C GLY A 10 8.516 -6.373 -0.498 1.00 0.00 C ATOM 97 O GLY A 10 8.736 -7.571 -0.747 1.00 0.00 O ATOM 0 H GLY A 10 7.959 -4.322 1.608 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.280 -5.649 0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.075 -6.303 1.569 1.00 0.00 H new ATOM 101 N GLY A 11 7.670 -5.640 -1.212 1.00 0.00 N ATOM 102 CA GLY A 11 7.024 -6.203 -2.367 1.00 0.00 C ATOM 103 C GLY A 11 5.576 -5.768 -2.556 1.00 0.00 C ATOM 104 O GLY A 11 5.261 -5.049 -3.497 1.00 0.00 O ATOM 0 H GLY A 11 7.425 -4.671 -1.008 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.592 -5.927 -3.256 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.057 -7.290 -2.292 1.00 0.00 H new ATOM 108 N THR A 12 4.689 -6.207 -1.687 1.00 0.00 N ATOM 109 CA THR A 12 3.271 -5.962 -1.808 1.00 0.00 C ATOM 110 C THR A 12 2.675 -6.095 -0.393 1.00 0.00 C ATOM 111 O THR A 12 3.333 -6.621 0.504 1.00 0.00 O ATOM 112 CB THR A 12 2.623 -7.033 -2.763 1.00 0.00 C ATOM 113 OG1 THR A 12 3.380 -7.125 -3.987 1.00 0.00 O ATOM 114 CG2 THR A 12 1.194 -6.672 -3.136 1.00 0.00 C ATOM 0 H THR A 12 4.940 -6.753 -0.863 1.00 0.00 H new ATOM 0 HA THR A 12 3.077 -4.974 -2.225 1.00 0.00 H new ATOM 0 HB THR A 12 2.627 -7.980 -2.223 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.971 -7.794 -4.575 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.786 -7.438 -3.796 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.587 -6.610 -2.233 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.184 -5.709 -3.647 1.00 0.00 H new ATOM 122 N CYS A 13 1.508 -5.606 -0.192 1.00 0.00 N ATOM 123 CA CYS A 13 0.844 -5.703 1.090 1.00 0.00 C ATOM 124 C CYS A 13 -0.076 -6.910 1.122 1.00 0.00 C ATOM 125 O CYS A 13 -0.484 -7.423 0.074 1.00 0.00 O ATOM 126 CB CYS A 13 0.064 -4.430 1.407 1.00 0.00 C ATOM 127 SG CYS A 13 1.107 -2.957 1.635 1.00 0.00 S ATOM 0 H CYS A 13 0.967 -5.120 -0.907 1.00 0.00 H new ATOM 0 HA CYS A 13 1.610 -5.826 1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.643 -4.240 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.521 -4.591 2.312 1.00 0.00 H new ATOM 132 N ASN A 14 -0.392 -7.367 2.308 1.00 0.00 N ATOM 133 CA ASN A 14 -1.240 -8.533 2.483 1.00 0.00 C ATOM 134 C ASN A 14 -2.708 -8.147 2.427 1.00 0.00 C ATOM 135 O ASN A 14 -3.553 -8.954 2.050 1.00 0.00 O ATOM 136 CB ASN A 14 -0.904 -9.258 3.800 1.00 0.00 C ATOM 137 CG ASN A 14 0.527 -9.806 3.836 1.00 0.00 C ATOM 138 OD1 ASN A 14 1.171 -9.843 4.890 1.00 0.00 O ATOM 139 ND2 ASN A 14 1.038 -10.247 2.707 1.00 0.00 N ATOM 0 H ASN A 14 -0.073 -6.947 3.181 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.046 -9.223 1.662 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.044 -8.569 4.633 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.605 -10.080 3.945 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.984 -10.629 2.690 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.489 -10.207 1.849 1.00 0.00 H new ATOM 146 N THR A 15 -3.001 -6.909 2.781 1.00 0.00 N ATOM 147 CA THR A 15 -4.348 -6.385 2.721 1.00 0.00 C ATOM 148 C THR A 15 -4.760 -6.188 1.234 1.00 0.00 C ATOM 149 O THR A 15 -4.208 -5.329 0.539 1.00 0.00 O ATOM 150 CB THR A 15 -4.395 -5.049 3.484 1.00 0.00 C ATOM 151 OG1 THR A 15 -3.713 -5.226 4.743 1.00 0.00 O ATOM 152 CG2 THR A 15 -5.833 -4.639 3.761 1.00 0.00 C ATOM 0 H THR A 15 -2.309 -6.240 3.118 1.00 0.00 H new ATOM 0 HA THR A 15 -5.048 -7.081 3.182 1.00 0.00 H new ATOM 0 HB THR A 15 -3.919 -4.274 2.883 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.764 -4.396 5.262 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.844 -3.692 4.301 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.367 -4.525 2.818 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.320 -5.406 4.363 1.00 0.00 H new ATOM 160 N PRO A 16 -5.748 -6.982 0.735 1.00 0.00 N ATOM 161 CA PRO A 16 -6.118 -7.016 -0.701 1.00 0.00 C ATOM 162 C PRO A 16 -6.822 -5.779 -1.216 1.00 0.00 C ATOM 163 O PRO A 16 -6.982 -5.577 -2.424 1.00 0.00 O ATOM 164 CB PRO A 16 -6.980 -8.259 -0.828 1.00 0.00 C ATOM 165 CG PRO A 16 -7.586 -8.434 0.527 1.00 0.00 C ATOM 166 CD PRO A 16 -6.569 -7.931 1.522 1.00 0.00 C ATOM 0 HA PRO A 16 -5.223 -7.040 -1.323 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.747 -8.134 -1.593 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.385 -9.127 -1.112 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.518 -7.875 0.610 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.825 -9.481 0.713 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.047 -7.440 2.370 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.966 -8.745 1.924 1.00 0.00 H new ATOM 174 N GLY A 17 -7.179 -4.974 -0.317 1.00 0.00 N ATOM 175 CA GLY A 17 -7.848 -3.731 -0.627 1.00 0.00 C ATOM 176 C GLY A 17 -6.859 -2.597 -0.751 1.00 0.00 C ATOM 177 O GLY A 17 -7.216 -1.463 -1.132 1.00 0.00 O ATOM 0 H GLY A 17 -7.028 -5.132 0.679 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.404 -3.836 -1.559 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.574 -3.501 0.153 1.00 0.00 H new ATOM 181 N CYS A 18 -5.625 -2.893 -0.443 1.00 0.00 N ATOM 182 CA CYS A 18 -4.575 -1.936 -0.511 1.00 0.00 C ATOM 183 C CYS A 18 -3.676 -2.261 -1.676 1.00 0.00 C ATOM 184 O CYS A 18 -3.193 -3.397 -1.820 1.00 0.00 O ATOM 185 CB CYS A 18 -3.794 -1.917 0.794 1.00 0.00 C ATOM 186 SG CYS A 18 -4.840 -1.613 2.241 1.00 0.00 S ATOM 0 H CYS A 18 -5.326 -3.818 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.997 -0.942 -0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.281 -2.871 0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.025 -1.146 0.740 1.00 0.00 H new ATOM 191 N THR A 19 -3.486 -1.301 -2.507 1.00 0.00 N ATOM 192 CA THR A 19 -2.704 -1.426 -3.680 1.00 0.00 C ATOM 193 C THR A 19 -1.305 -0.938 -3.360 1.00 0.00 C ATOM 194 O THR A 19 -1.145 0.011 -2.594 1.00 0.00 O ATOM 195 CB THR A 19 -3.283 -0.516 -4.748 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.707 -0.485 -4.611 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.923 -1.009 -6.135 1.00 0.00 C ATOM 0 H THR A 19 -3.887 -0.371 -2.383 1.00 0.00 H new ATOM 0 HA THR A 19 -2.693 -2.460 -4.024 1.00 0.00 H new ATOM 0 HB THR A 19 -2.867 0.483 -4.620 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.089 0.102 -5.297 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.350 -0.339 -6.881 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.839 -1.029 -6.244 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.321 -2.014 -6.279 1.00 0.00 H new ATOM 205 N CYS A 20 -0.327 -1.555 -3.920 1.00 0.00 N ATOM 206 CA CYS A 20 1.018 -1.174 -3.681 1.00 0.00 C ATOM 207 C CYS A 20 1.423 -0.104 -4.646 1.00 0.00 C ATOM 208 O CYS A 20 1.251 -0.232 -5.869 1.00 0.00 O ATOM 209 CB CYS A 20 1.953 -2.367 -3.795 1.00 0.00 C ATOM 210 SG CYS A 20 3.732 -1.970 -3.567 1.00 0.00 S ATOM 0 H CYS A 20 -0.438 -2.342 -4.560 1.00 0.00 H new ATOM 0 HA CYS A 20 1.090 -0.787 -2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.663 -3.111 -3.054 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.819 -2.824 -4.775 1.00 0.00 H new ATOM 215 N SER A 21 1.891 0.945 -4.107 1.00 0.00 N ATOM 216 CA SER A 21 2.427 2.012 -4.837 1.00 0.00 C ATOM 217 C SER A 21 3.735 2.299 -4.131 1.00 0.00 C ATOM 218 O SER A 21 3.850 3.248 -3.344 1.00 0.00 O ATOM 219 CB SER A 21 1.461 3.200 -4.796 1.00 0.00 C ATOM 220 OG SER A 21 1.737 4.144 -5.813 1.00 0.00 O ATOM 0 H SER A 21 1.912 1.090 -3.098 1.00 0.00 H new ATOM 0 HA SER A 21 2.583 1.801 -5.895 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.438 2.839 -4.904 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.526 3.686 -3.823 1.00 0.00 H new ATOM 0 HG SER A 21 1.098 4.885 -5.754 1.00 0.00 H new ATOM 226 N TRP A 22 4.663 1.352 -4.335 1.00 0.00 N ATOM 227 CA TRP A 22 5.928 1.246 -3.670 1.00 0.00 C ATOM 228 C TRP A 22 6.555 2.595 -3.373 1.00 0.00 C ATOM 229 O TRP A 22 6.669 3.465 -4.249 1.00 0.00 O ATOM 230 CB TRP A 22 6.881 0.345 -4.471 1.00 0.00 C ATOM 231 CG TRP A 22 8.104 -0.098 -3.716 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.232 -1.241 -2.997 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.356 0.594 -3.583 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.481 -1.312 -2.429 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.186 -0.199 -2.769 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.851 1.801 -4.067 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.474 0.178 -2.433 1.00 0.00 C ATOM 238 CZ3 TRP A 22 11.131 2.176 -3.731 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.929 1.365 -2.921 1.00 0.00 C ATOM 0 H TRP A 22 4.521 0.604 -5.014 1.00 0.00 H new ATOM 0 HA TRP A 22 5.743 0.783 -2.701 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.334 -0.538 -4.801 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.197 0.878 -5.368 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.461 -1.989 -2.887 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.824 -2.076 -1.847 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.241 2.432 -4.696 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 12.095 -0.446 -1.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.525 3.112 -4.099 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.930 1.687 -2.676 1.00 0.00 H new ATOM 250 N PRO A 23 7.025 2.760 -2.146 1.00 0.00 N ATOM 251 CA PRO A 23 7.035 1.695 -1.146 1.00 0.00 C ATOM 252 C PRO A 23 5.798 1.636 -0.233 1.00 0.00 C ATOM 253 O PRO A 23 5.790 0.884 0.749 1.00 0.00 O ATOM 254 CB PRO A 23 8.290 2.037 -0.318 1.00 0.00 C ATOM 255 CG PRO A 23 8.828 3.309 -0.911 1.00 0.00 C ATOM 256 CD PRO A 23 7.675 3.939 -1.630 1.00 0.00 C ATOM 0 HA PRO A 23 7.032 0.716 -1.625 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.041 2.169 0.735 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.027 1.236 -0.373 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.214 3.970 -0.135 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.652 3.105 -1.595 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.031 4.511 -0.963 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.997 4.617 -2.421 1.00 0.00 H new ATOM 264 N VAL A 24 4.757 2.374 -0.535 1.00 0.00 N ATOM 265 CA VAL A 24 3.628 2.413 0.364 1.00 0.00 C ATOM 266 C VAL A 24 2.347 1.894 -0.286 1.00 0.00 C ATOM 267 O VAL A 24 2.176 1.979 -1.491 1.00 0.00 O ATOM 268 CB VAL A 24 3.400 3.837 0.934 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.611 4.311 1.726 1.00 0.00 C ATOM 270 CG2 VAL A 24 3.078 4.833 -0.172 1.00 0.00 C ATOM 0 H VAL A 24 4.667 2.944 -1.376 1.00 0.00 H new ATOM 0 HA VAL A 24 3.875 1.745 1.189 1.00 0.00 H new ATOM 0 HB VAL A 24 2.544 3.782 1.606 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.423 5.312 2.114 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.793 3.628 2.556 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.486 4.332 1.076 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.924 5.821 0.262 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.907 4.872 -0.879 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.172 4.520 -0.692 1.00 0.00 H new ATOM 280 N CYS A 25 1.470 1.326 0.492 1.00 0.00 N ATOM 281 CA CYS A 25 0.239 0.904 -0.019 1.00 0.00 C ATOM 282 C CYS A 25 -0.831 1.944 0.199 1.00 0.00 C ATOM 283 O CYS A 25 -0.791 2.729 1.158 1.00 0.00 O ATOM 284 CB CYS A 25 -0.160 -0.407 0.584 1.00 0.00 C ATOM 285 SG CYS A 25 0.786 -1.837 -0.016 1.00 0.00 S ATOM 0 H CYS A 25 1.606 1.153 1.488 1.00 0.00 H new ATOM 0 HA CYS A 25 0.352 0.767 -1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.048 -0.343 1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.218 -0.577 0.382 1.00 0.00 H new ATOM 290 N THR A 26 -1.739 1.973 -0.709 1.00 0.00 N ATOM 291 CA THR A 26 -2.865 2.842 -0.683 1.00 0.00 C ATOM 292 C THR A 26 -4.117 2.077 -1.053 1.00 0.00 C ATOM 293 O THR A 26 -4.102 0.873 -1.063 1.00 0.00 O ATOM 294 CB THR A 26 -2.642 4.031 -1.604 1.00 0.00 C ATOM 295 OG1 THR A 26 -1.731 3.665 -2.670 1.00 0.00 O ATOM 296 CG2 THR A 26 -2.102 5.211 -0.824 1.00 0.00 C ATOM 0 H THR A 26 -1.718 1.365 -1.528 1.00 0.00 H new ATOM 0 HA THR A 26 -2.994 3.231 0.327 1.00 0.00 H new ATOM 0 HB THR A 26 -3.597 4.322 -2.043 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.593 4.435 -3.261 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.948 6.053 -1.499 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.815 5.492 -0.049 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.153 4.938 -0.362 1.00 0.00 H new ATOM 304 N ARG A 27 -5.176 2.752 -1.363 1.00 0.00 N ATOM 305 CA ARG A 27 -6.401 2.144 -1.607 1.00 0.00 C ATOM 306 C ARG A 27 -6.741 2.209 -3.073 1.00 0.00 C ATOM 307 O ARG A 27 -6.287 3.089 -3.805 1.00 0.00 O ATOM 308 CB ARG A 27 -7.474 2.848 -0.790 1.00 0.00 C ATOM 309 CG ARG A 27 -7.571 4.341 -1.058 1.00 0.00 C ATOM 310 CD ARG A 27 -8.547 5.049 -0.137 1.00 0.00 C ATOM 311 NE ARG A 27 -9.944 4.651 -0.339 1.00 0.00 N ATOM 312 CZ ARG A 27 -10.973 5.518 -0.460 1.00 0.00 C ATOM 313 NH1 ARG A 27 -10.753 6.834 -0.485 1.00 0.00 N ATOM 314 NH2 ARG A 27 -12.211 5.062 -0.574 1.00 0.00 N ATOM 0 H ARG A 27 -5.191 3.768 -1.451 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.346 1.095 -1.317 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.439 2.387 -1.002 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.272 2.691 0.270 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.584 4.789 -0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.877 4.499 -2.092 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.267 4.848 0.897 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.460 6.125 -0.288 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.152 3.654 -0.392 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.801 7.193 -0.412 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.537 7.480 -0.577 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.387 4.057 -0.570 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.989 5.716 -0.665 1.00 0.00 H new ATOM 328 N ASN A 28 -7.513 1.274 -3.482 1.00 0.00 N ATOM 329 CA ASN A 28 -8.049 1.238 -4.862 1.00 0.00 C ATOM 330 C ASN A 28 -9.196 2.209 -4.961 1.00 0.00 C ATOM 331 O ASN A 28 -9.532 2.715 -6.031 1.00 0.00 O ATOM 332 CB ASN A 28 -8.563 -0.154 -5.286 1.00 0.00 C ATOM 333 CG ASN A 28 -7.520 -1.244 -5.313 1.00 0.00 C ATOM 334 OD1 ASN A 28 -6.845 -1.458 -6.320 1.00 0.00 O ATOM 335 ND2 ASN A 28 -7.355 -1.931 -4.216 1.00 0.00 N ATOM 0 H ASN A 28 -7.814 0.494 -2.898 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.226 1.500 -5.527 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.360 -0.452 -4.604 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.006 -0.073 -6.278 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.651 -2.668 -4.177 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.930 -1.731 -3.397 1.00 0.00 H new ATOM 342 N GLY A 29 -9.763 2.475 -3.828 1.00 0.00 N ATOM 343 CA GLY A 29 -10.892 3.347 -3.748 1.00 0.00 C ATOM 344 C GLY A 29 -12.155 2.578 -3.492 1.00 0.00 C ATOM 345 O GLY A 29 -13.193 2.843 -4.101 1.00 0.00 O ATOM 0 H GLY A 29 -9.457 2.095 -2.932 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.738 4.074 -2.950 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.987 3.909 -4.677 1.00 0.00 H new ATOM 349 N LEU A 30 -12.067 1.623 -2.582 1.00 0.00 N ATOM 350 CA LEU A 30 -13.203 0.804 -2.192 1.00 0.00 C ATOM 351 C LEU A 30 -14.069 1.672 -1.279 1.00 0.00 C ATOM 352 O LEU A 30 -13.578 2.735 -0.845 1.00 0.00 O ATOM 353 CB LEU A 30 -12.733 -0.476 -1.422 1.00 0.00 C ATOM 354 CG LEU A 30 -11.782 -1.472 -2.140 1.00 0.00 C ATOM 355 CD1 LEU A 30 -10.363 -0.947 -2.234 1.00 0.00 C ATOM 356 CD2 LEU A 30 -11.805 -2.817 -1.443 1.00 0.00 C ATOM 0 H LEU A 30 -11.203 1.393 -2.091 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.754 0.468 -3.070 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.239 -0.148 -0.507 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -13.624 -1.028 -1.123 1.00 0.00 H new ATOM 0 HG LEU A 30 -12.148 -1.590 -3.160 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.737 -1.679 -2.744 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -10.357 -0.012 -2.794 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.973 -0.772 -1.231 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -11.134 -3.505 -1.957 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -11.480 -2.697 -0.410 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -12.818 -3.218 -1.460 1.00 0.00 H new ATOM 368 N PRO A 31 -15.354 1.282 -0.979 1.00 0.00 N ATOM 369 CA PRO A 31 -16.230 2.066 -0.083 1.00 0.00 C ATOM 370 C PRO A 31 -15.460 2.468 1.163 1.00 0.00 C ATOM 371 O PRO A 31 -14.743 1.647 1.753 1.00 0.00 O ATOM 372 CB PRO A 31 -17.332 1.072 0.260 1.00 0.00 C ATOM 373 CG PRO A 31 -17.445 0.224 -0.957 1.00 0.00 C ATOM 374 CD PRO A 31 -16.044 0.077 -1.487 1.00 0.00 C ATOM 0 HA PRO A 31 -16.608 2.988 -0.524 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -17.075 0.478 1.137 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -18.271 1.579 0.482 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -17.876 -0.748 -0.717 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -18.096 0.688 -1.698 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -15.573 -0.837 -1.127 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -16.029 0.035 -2.576 1.00 0.00 H new ATOM 382 N VAL A 32 -15.616 3.693 1.569 1.00 0.00 N ATOM 383 CA VAL A 32 -14.755 4.276 2.582 1.00 0.00 C ATOM 384 C VAL A 32 -14.946 3.669 3.953 1.00 0.00 C ATOM 385 O VAL A 32 -15.991 3.791 4.587 1.00 0.00 O ATOM 386 CB VAL A 32 -14.890 5.799 2.668 1.00 0.00 C ATOM 387 CG1 VAL A 32 -13.861 6.394 3.627 1.00 0.00 C ATOM 388 CG2 VAL A 32 -14.788 6.434 1.299 1.00 0.00 C ATOM 0 H VAL A 32 -16.337 4.322 1.216 1.00 0.00 H new ATOM 0 HA VAL A 32 -13.745 4.037 2.250 1.00 0.00 H new ATOM 0 HB VAL A 32 -15.880 6.020 3.066 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -13.983 7.476 3.666 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -14.008 5.976 4.623 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -12.857 6.154 3.278 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -14.887 7.516 1.391 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -13.820 6.195 0.858 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -15.583 6.050 0.660 1.00 0.00 H new ATOM 398 N THR A 33 -13.934 2.994 4.357 1.00 0.00 N ATOM 399 CA THR A 33 -13.815 2.414 5.670 1.00 0.00 C ATOM 400 C THR A 33 -12.493 2.935 6.281 1.00 0.00 C ATOM 401 O THR A 33 -12.144 2.666 7.438 1.00 0.00 O ATOM 402 CB THR A 33 -13.790 0.867 5.566 1.00 0.00 C ATOM 403 OG1 THR A 33 -14.862 0.438 4.703 1.00 0.00 O ATOM 404 CG2 THR A 33 -13.988 0.218 6.933 1.00 0.00 C ATOM 0 H THR A 33 -13.123 2.815 3.765 1.00 0.00 H new ATOM 0 HA THR A 33 -14.662 2.691 6.297 1.00 0.00 H new ATOM 0 HB THR A 33 -12.820 0.567 5.169 1.00 0.00 H new ATOM 0 HG1 THR A 33 -14.852 -0.539 4.630 1.00 0.00 H new ATOM 0 HG21 THR A 33 -13.966 -0.867 6.827 1.00 0.00 H new ATOM 0 HG22 THR A 33 -13.190 0.534 7.605 1.00 0.00 H new ATOM 0 HG23 THR A 33 -14.950 0.523 7.345 1.00 0.00 H new TER 412 THR A 33