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 130:sc= -0.288 USER MOD Set 1.2: A 28 ASN : amide:sc= 0.63 X(o=0.34,f=0.34) USER MOD Set 2.1: A 21 SER OG : rot -130:sc= 1.01 USER MOD Set 2.2: A 26 THR OG1 : rot -115:sc= 1.19 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0048 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0666 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 118:sc= 1.23 USER MOD Single : A 33 THR OG1 : rot 47:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.953 7.420 6.694 1.00 0.00 N ATOM 2 CA GLY A 1 -8.747 7.852 7.331 1.00 0.00 C ATOM 3 C GLY A 1 -7.720 8.223 6.300 1.00 0.00 C ATOM 4 O GLY A 1 -7.975 9.084 5.449 1.00 0.00 O ATOM 0 H2 GLY A 1 -10.656 7.166 7.417 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.953 8.708 7.974 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.361 7.059 7.971 1.00 0.00 H new ATOM 8 N GLY A 2 -6.597 7.556 6.330 1.00 0.00 N ATOM 9 CA GLY A 2 -5.542 7.846 5.395 1.00 0.00 C ATOM 10 C GLY A 2 -5.598 6.931 4.198 1.00 0.00 C ATOM 11 O GLY A 2 -5.460 7.376 3.053 1.00 0.00 O ATOM 0 H GLY A 2 -6.389 6.808 6.992 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.620 8.882 5.066 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.577 7.741 5.890 1.00 0.00 H new ATOM 15 N GLY A 3 -5.844 5.672 4.456 1.00 0.00 N ATOM 16 CA GLY A 3 -5.891 4.675 3.425 1.00 0.00 C ATOM 17 C GLY A 3 -5.344 3.377 3.947 1.00 0.00 C ATOM 18 O GLY A 3 -6.009 2.672 4.688 1.00 0.00 O ATOM 0 H GLY A 3 -6.018 5.311 5.394 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.918 4.537 3.086 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.312 5.003 2.562 1.00 0.00 H new ATOM 22 N CYS A 4 -4.160 3.062 3.584 1.00 0.00 N ATOM 23 CA CYS A 4 -3.515 1.893 4.094 1.00 0.00 C ATOM 24 C CYS A 4 -2.179 2.287 4.639 1.00 0.00 C ATOM 25 O CYS A 4 -1.269 2.623 3.892 1.00 0.00 O ATOM 26 CB CYS A 4 -3.392 0.773 3.044 1.00 0.00 C ATOM 27 SG CYS A 4 -4.991 0.108 2.473 1.00 0.00 S ATOM 0 H CYS A 4 -3.601 3.602 2.924 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.131 1.475 4.890 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.842 1.155 2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.802 -0.041 3.464 1.00 0.00 H new ATOM 32 N GLY A 5 -2.065 2.266 5.944 1.00 0.00 N ATOM 33 CA GLY A 5 -0.839 2.662 6.605 1.00 0.00 C ATOM 34 C GLY A 5 0.241 1.610 6.517 1.00 0.00 C ATOM 35 O GLY A 5 1.310 1.744 7.135 1.00 0.00 O ATOM 0 H GLY A 5 -2.811 1.977 6.577 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.475 3.588 6.160 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.049 2.873 7.653 1.00 0.00 H new ATOM 39 N GLU A 6 -0.014 0.580 5.756 1.00 0.00 N ATOM 40 CA GLU A 6 0.941 -0.452 5.584 1.00 0.00 C ATOM 41 C GLU A 6 1.799 -0.123 4.406 1.00 0.00 C ATOM 42 O GLU A 6 1.371 0.583 3.484 1.00 0.00 O ATOM 43 CB GLU A 6 0.305 -1.844 5.449 1.00 0.00 C ATOM 44 CG GLU A 6 -0.646 -2.030 4.280 1.00 0.00 C ATOM 45 CD GLU A 6 -1.155 -3.447 4.196 1.00 0.00 C ATOM 46 OE1 GLU A 6 -0.446 -4.307 3.647 1.00 0.00 O ATOM 47 OE2 GLU A 6 -2.268 -3.732 4.707 1.00 0.00 O ATOM 0 H GLU A 6 -0.887 0.444 5.246 1.00 0.00 H new ATOM 0 HA GLU A 6 1.554 -0.503 6.484 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.104 -2.580 5.362 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.235 -2.066 6.370 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.488 -1.346 4.384 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.137 -1.770 3.352 1.00 0.00 H new ATOM 54 N THR A 7 2.989 -0.561 4.449 1.00 0.00 N ATOM 55 CA THR A 7 3.877 -0.358 3.397 1.00 0.00 C ATOM 56 C THR A 7 4.138 -1.684 2.690 1.00 0.00 C ATOM 57 O THR A 7 3.978 -2.762 3.291 1.00 0.00 O ATOM 58 CB THR A 7 5.157 0.285 3.931 1.00 0.00 C ATOM 59 OG1 THR A 7 5.540 -0.352 5.169 1.00 0.00 O ATOM 60 CG2 THR A 7 4.960 1.773 4.171 1.00 0.00 C ATOM 0 H THR A 7 3.377 -1.082 5.235 1.00 0.00 H new ATOM 0 HA THR A 7 3.452 0.324 2.661 1.00 0.00 H new ATOM 0 HB THR A 7 5.942 0.154 3.186 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.362 0.060 5.509 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.885 2.206 4.551 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.689 2.260 3.234 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.164 1.922 4.901 1.00 0.00 H new ATOM 68 N CYS A 8 4.494 -1.617 1.438 1.00 0.00 N ATOM 69 CA CYS A 8 4.726 -2.791 0.640 1.00 0.00 C ATOM 70 C CYS A 8 6.137 -2.819 0.181 1.00 0.00 C ATOM 71 O CYS A 8 6.431 -3.292 -0.902 1.00 0.00 O ATOM 72 CB CYS A 8 3.800 -2.810 -0.555 1.00 0.00 C ATOM 73 SG CYS A 8 3.856 -1.323 -1.619 1.00 0.00 S ATOM 0 H CYS A 8 4.633 -0.739 0.937 1.00 0.00 H new ATOM 0 HA CYS A 8 4.527 -3.671 1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.040 -3.681 -1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.778 -2.942 -0.199 1.00 0.00 H new ATOM 78 N VAL A 9 7.014 -2.380 1.055 1.00 0.00 N ATOM 79 CA VAL A 9 8.456 -2.302 0.781 1.00 0.00 C ATOM 80 C VAL A 9 8.981 -3.676 0.355 1.00 0.00 C ATOM 81 O VAL A 9 9.834 -3.784 -0.537 1.00 0.00 O ATOM 82 CB VAL A 9 9.263 -1.819 2.021 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.719 -1.564 1.660 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.638 -0.581 2.646 1.00 0.00 C ATOM 0 H VAL A 9 6.758 -2.061 1.989 1.00 0.00 H new ATOM 0 HA VAL A 9 8.592 -1.575 -0.020 1.00 0.00 H new ATOM 0 HB VAL A 9 9.230 -2.617 2.762 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.260 -1.228 2.545 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.168 -2.485 1.288 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.773 -0.797 0.888 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.228 -0.272 3.509 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.617 0.226 1.913 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.621 -0.808 2.964 1.00 0.00 H new ATOM 94 N GLY A 10 8.413 -4.717 0.962 1.00 0.00 N ATOM 95 CA GLY A 10 8.773 -6.080 0.642 1.00 0.00 C ATOM 96 C GLY A 10 8.390 -6.467 -0.776 1.00 0.00 C ATOM 97 O GLY A 10 9.029 -7.337 -1.378 1.00 0.00 O ATOM 0 H GLY A 10 7.697 -4.631 1.683 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.848 -6.208 0.772 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.284 -6.756 1.344 1.00 0.00 H new ATOM 101 N GLY A 11 7.379 -5.812 -1.314 1.00 0.00 N ATOM 102 CA GLY A 11 6.956 -6.086 -2.660 1.00 0.00 C ATOM 103 C GLY A 11 5.445 -6.150 -2.831 1.00 0.00 C ATOM 104 O GLY A 11 4.940 -5.963 -3.946 1.00 0.00 O ATOM 0 H GLY A 11 6.841 -5.090 -0.835 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.354 -5.315 -3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.388 -7.034 -2.980 1.00 0.00 H new ATOM 108 N THR A 12 4.715 -6.400 -1.758 1.00 0.00 N ATOM 109 CA THR A 12 3.290 -6.572 -1.831 1.00 0.00 C ATOM 110 C THR A 12 2.695 -6.109 -0.505 1.00 0.00 C ATOM 111 O THR A 12 3.413 -5.993 0.506 1.00 0.00 O ATOM 112 CB THR A 12 2.931 -8.081 -2.059 1.00 0.00 C ATOM 113 OG1 THR A 12 3.738 -8.626 -3.115 1.00 0.00 O ATOM 114 CG2 THR A 12 1.470 -8.271 -2.451 1.00 0.00 C ATOM 0 H THR A 12 5.100 -6.488 -0.818 1.00 0.00 H new ATOM 0 HA THR A 12 2.890 -5.993 -2.663 1.00 0.00 H new ATOM 0 HB THR A 12 3.118 -8.592 -1.115 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.508 -9.569 -3.249 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.268 -9.332 -2.598 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.828 -7.886 -1.659 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.268 -7.731 -3.376 1.00 0.00 H new ATOM 122 N CYS A 13 1.449 -5.797 -0.533 1.00 0.00 N ATOM 123 CA CYS A 13 0.698 -5.409 0.638 1.00 0.00 C ATOM 124 C CYS A 13 -0.003 -6.653 1.172 1.00 0.00 C ATOM 125 O CYS A 13 -0.252 -7.603 0.410 1.00 0.00 O ATOM 126 CB CYS A 13 -0.344 -4.343 0.267 1.00 0.00 C ATOM 127 SG CYS A 13 0.346 -2.855 -0.537 1.00 0.00 S ATOM 0 H CYS A 13 0.895 -5.800 -1.389 1.00 0.00 H new ATOM 0 HA CYS A 13 1.363 -4.989 1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.082 -4.791 -0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.872 -4.040 1.171 1.00 0.00 H new ATOM 132 N ASN A 14 -0.329 -6.666 2.441 1.00 0.00 N ATOM 133 CA ASN A 14 -0.977 -7.828 3.048 1.00 0.00 C ATOM 134 C ASN A 14 -2.472 -7.740 2.929 1.00 0.00 C ATOM 135 O ASN A 14 -3.180 -8.732 3.071 1.00 0.00 O ATOM 136 CB ASN A 14 -0.554 -8.047 4.506 1.00 0.00 C ATOM 137 CG ASN A 14 0.839 -8.636 4.632 1.00 0.00 C ATOM 138 OD1 ASN A 14 1.008 -9.859 4.636 1.00 0.00 O ATOM 139 ND2 ASN A 14 1.840 -7.800 4.738 1.00 0.00 N ATOM 0 H ASN A 14 -0.161 -5.891 3.083 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.638 -8.700 2.488 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.591 -7.096 5.037 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.269 -8.711 4.991 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.793 -8.154 4.827 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.668 -6.795 4.731 1.00 0.00 H new ATOM 146 N THR A 15 -2.957 -6.562 2.684 1.00 0.00 N ATOM 147 CA THR A 15 -4.354 -6.367 2.451 1.00 0.00 C ATOM 148 C THR A 15 -4.578 -6.232 0.940 1.00 0.00 C ATOM 149 O THR A 15 -3.963 -5.375 0.307 1.00 0.00 O ATOM 150 CB THR A 15 -4.839 -5.094 3.162 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.476 -5.151 4.555 1.00 0.00 O ATOM 152 CG2 THR A 15 -6.347 -4.937 3.032 1.00 0.00 C ATOM 0 H THR A 15 -2.397 -5.711 2.640 1.00 0.00 H new ATOM 0 HA THR A 15 -4.915 -7.216 2.842 1.00 0.00 H new ATOM 0 HB THR A 15 -4.363 -4.234 2.691 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.866 -4.413 4.765 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.664 -4.028 3.544 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.617 -4.872 1.978 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.842 -5.798 3.481 1.00 0.00 H new ATOM 160 N PRO A 16 -5.465 -7.067 0.336 1.00 0.00 N ATOM 161 CA PRO A 16 -5.728 -7.047 -1.128 1.00 0.00 C ATOM 162 C PRO A 16 -6.436 -5.795 -1.580 1.00 0.00 C ATOM 163 O PRO A 16 -6.483 -5.452 -2.762 1.00 0.00 O ATOM 164 CB PRO A 16 -6.581 -8.277 -1.371 1.00 0.00 C ATOM 165 CG PRO A 16 -7.222 -8.565 -0.052 1.00 0.00 C ATOM 166 CD PRO A 16 -6.241 -8.132 1.005 1.00 0.00 C ATOM 0 HA PRO A 16 -4.799 -7.053 -1.697 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.329 -8.093 -2.142 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.975 -9.118 -1.708 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.163 -8.025 0.048 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.452 -9.626 0.044 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.748 -7.761 1.896 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.602 -8.956 1.322 1.00 0.00 H new ATOM 174 N GLY A 17 -6.920 -5.123 -0.627 1.00 0.00 N ATOM 175 CA GLY A 17 -7.609 -3.882 -0.834 1.00 0.00 C ATOM 176 C GLY A 17 -6.628 -2.740 -0.916 1.00 0.00 C ATOM 177 O GLY A 17 -6.959 -1.628 -1.346 1.00 0.00 O ATOM 0 H GLY A 17 -6.859 -5.407 0.351 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.194 -3.933 -1.752 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.311 -3.708 -0.018 1.00 0.00 H new ATOM 181 N CYS A 18 -5.414 -3.020 -0.535 1.00 0.00 N ATOM 182 CA CYS A 18 -4.404 -2.046 -0.543 1.00 0.00 C ATOM 183 C CYS A 18 -3.497 -2.275 -1.735 1.00 0.00 C ATOM 184 O CYS A 18 -2.989 -3.383 -1.948 1.00 0.00 O ATOM 185 CB CYS A 18 -3.621 -2.047 0.775 1.00 0.00 C ATOM 186 SG CYS A 18 -4.664 -1.884 2.280 1.00 0.00 S ATOM 0 H CYS A 18 -5.114 -3.940 -0.212 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.858 -1.059 -0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.049 -2.973 0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.901 -1.228 0.756 1.00 0.00 H new ATOM 191 N THR A 19 -3.330 -1.246 -2.509 1.00 0.00 N ATOM 192 CA THR A 19 -2.547 -1.284 -3.706 1.00 0.00 C ATOM 193 C THR A 19 -1.126 -0.940 -3.340 1.00 0.00 C ATOM 194 O THR A 19 -0.905 -0.101 -2.462 1.00 0.00 O ATOM 195 CB THR A 19 -3.024 -0.182 -4.649 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.442 0.016 -4.489 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.730 -0.550 -6.097 1.00 0.00 C ATOM 0 H THR A 19 -3.745 -0.334 -2.321 1.00 0.00 H new ATOM 0 HA THR A 19 -2.631 -2.266 -4.171 1.00 0.00 H new ATOM 0 HB THR A 19 -2.492 0.736 -4.402 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.627 0.970 -4.363 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.078 0.248 -6.753 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.656 -0.685 -6.227 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.245 -1.477 -6.349 1.00 0.00 H new ATOM 205 N CYS A 20 -0.180 -1.549 -3.976 1.00 0.00 N ATOM 206 CA CYS A 20 1.175 -1.223 -3.699 1.00 0.00 C ATOM 207 C CYS A 20 1.616 -0.077 -4.574 1.00 0.00 C ATOM 208 O CYS A 20 1.832 -0.227 -5.775 1.00 0.00 O ATOM 209 CB CYS A 20 2.090 -2.420 -3.866 1.00 0.00 C ATOM 210 SG CYS A 20 3.858 -2.090 -3.505 1.00 0.00 S ATOM 0 H CYS A 20 -0.321 -2.269 -4.685 1.00 0.00 H new ATOM 0 HA CYS A 20 1.243 -0.918 -2.655 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.743 -3.220 -3.212 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.004 -2.786 -4.889 1.00 0.00 H new ATOM 215 N SER A 21 1.677 1.061 -3.981 1.00 0.00 N ATOM 216 CA SER A 21 2.164 2.254 -4.579 1.00 0.00 C ATOM 217 C SER A 21 3.540 2.453 -3.964 1.00 0.00 C ATOM 218 O SER A 21 3.815 3.474 -3.310 1.00 0.00 O ATOM 219 CB SER A 21 1.225 3.381 -4.174 1.00 0.00 C ATOM 220 OG SER A 21 -0.123 3.016 -4.437 1.00 0.00 O ATOM 0 H SER A 21 1.373 1.193 -3.016 1.00 0.00 H new ATOM 0 HA SER A 21 2.219 2.222 -5.667 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.349 3.604 -3.114 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.477 4.289 -4.722 1.00 0.00 H new ATOM 0 HG SER A 21 -0.565 3.734 -4.936 1.00 0.00 H new ATOM 226 N TRP A 22 4.369 1.423 -4.175 1.00 0.00 N ATOM 227 CA TRP A 22 5.656 1.203 -3.565 1.00 0.00 C ATOM 228 C TRP A 22 6.424 2.488 -3.288 1.00 0.00 C ATOM 229 O TRP A 22 6.555 3.362 -4.158 1.00 0.00 O ATOM 230 CB TRP A 22 6.479 0.228 -4.416 1.00 0.00 C ATOM 231 CG TRP A 22 7.677 -0.372 -3.725 1.00 0.00 C ATOM 232 CD1 TRP A 22 7.709 -1.558 -3.065 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.001 0.174 -3.619 1.00 0.00 C ATOM 234 NE1 TRP A 22 8.958 -1.781 -2.544 1.00 0.00 N ATOM 235 CE2 TRP A 22 9.768 -0.736 -2.869 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.607 1.339 -4.078 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.103 -0.513 -2.569 1.00 0.00 C ATOM 238 CZ3 TRP A 22 10.934 1.560 -3.780 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.669 0.637 -3.031 1.00 0.00 C ATOM 0 H TRP A 22 4.126 0.676 -4.826 1.00 0.00 H new ATOM 0 HA TRP A 22 5.474 0.759 -2.586 1.00 0.00 H new ATOM 0 HB2 TRP A 22 5.827 -0.581 -4.746 1.00 0.00 H new ATOM 0 HB3 TRP A 22 6.819 0.749 -5.311 1.00 0.00 H new ATOM 0 HD1 TRP A 22 6.870 -2.231 -2.964 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.235 -2.598 -2.000 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.047 2.058 -4.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 11.673 -1.225 -1.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.414 2.461 -4.131 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.707 0.840 -2.814 1.00 0.00 H new ATOM 250 N PRO A 23 6.961 2.594 -2.085 1.00 0.00 N ATOM 251 CA PRO A 23 6.877 1.531 -1.081 1.00 0.00 C ATOM 252 C PRO A 23 5.641 1.599 -0.163 1.00 0.00 C ATOM 253 O PRO A 23 5.566 0.858 0.812 1.00 0.00 O ATOM 254 CB PRO A 23 8.168 1.735 -0.264 1.00 0.00 C ATOM 255 CG PRO A 23 8.870 2.890 -0.918 1.00 0.00 C ATOM 256 CD PRO A 23 7.794 3.674 -1.608 1.00 0.00 C ATOM 0 HA PRO A 23 6.777 0.556 -1.557 1.00 0.00 H new ATOM 0 HB2 PRO A 23 7.943 1.951 0.780 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.788 0.839 -0.277 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.390 3.502 -0.181 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.619 2.542 -1.629 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.263 4.340 -0.928 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.182 4.290 -2.419 1.00 0.00 H new ATOM 264 N VAL A 24 4.667 2.431 -0.479 1.00 0.00 N ATOM 265 CA VAL A 24 3.519 2.581 0.402 1.00 0.00 C ATOM 266 C VAL A 24 2.240 1.980 -0.192 1.00 0.00 C ATOM 267 O VAL A 24 2.028 2.024 -1.387 1.00 0.00 O ATOM 268 CB VAL A 24 3.274 4.061 0.805 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.458 4.629 1.567 1.00 0.00 C ATOM 270 CG2 VAL A 24 2.963 4.934 -0.406 1.00 0.00 C ATOM 0 H VAL A 24 4.644 3.005 -1.322 1.00 0.00 H new ATOM 0 HA VAL A 24 3.768 2.019 1.302 1.00 0.00 H new ATOM 0 HB VAL A 24 2.403 4.068 1.460 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.255 5.666 1.834 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.621 4.046 2.473 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.349 4.584 0.941 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.798 5.961 -0.081 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.802 4.904 -1.102 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.067 4.562 -0.902 1.00 0.00 H new ATOM 280 N CYS A 25 1.411 1.396 0.631 1.00 0.00 N ATOM 281 CA CYS A 25 0.182 0.868 0.174 1.00 0.00 C ATOM 282 C CYS A 25 -0.926 1.925 0.235 1.00 0.00 C ATOM 283 O CYS A 25 -0.914 2.801 1.093 1.00 0.00 O ATOM 284 CB CYS A 25 -0.192 -0.307 1.022 1.00 0.00 C ATOM 285 SG CYS A 25 0.988 -1.691 0.998 1.00 0.00 S ATOM 0 H CYS A 25 1.580 1.280 1.630 1.00 0.00 H new ATOM 0 HA CYS A 25 0.298 0.557 -0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.309 0.031 2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.165 -0.675 0.695 1.00 0.00 H new ATOM 290 N THR A 26 -1.855 1.842 -0.682 1.00 0.00 N ATOM 291 CA THR A 26 -3.007 2.734 -0.757 1.00 0.00 C ATOM 292 C THR A 26 -4.262 1.911 -0.956 1.00 0.00 C ATOM 293 O THR A 26 -4.210 0.729 -0.789 1.00 0.00 O ATOM 294 CB THR A 26 -2.839 3.698 -1.915 1.00 0.00 C ATOM 295 OG1 THR A 26 -2.437 2.958 -3.089 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.819 4.773 -1.576 1.00 0.00 C ATOM 0 H THR A 26 -1.841 1.138 -1.420 1.00 0.00 H new ATOM 0 HA THR A 26 -3.085 3.304 0.169 1.00 0.00 H new ATOM 0 HB THR A 26 -3.788 4.197 -2.112 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.535 3.233 -3.356 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.714 5.454 -2.421 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.154 5.329 -0.701 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.857 4.307 -1.363 1.00 0.00 H new ATOM 304 N ARG A 27 -5.373 2.517 -1.299 1.00 0.00 N ATOM 305 CA ARG A 27 -6.565 1.818 -1.518 1.00 0.00 C ATOM 306 C ARG A 27 -7.054 2.084 -2.916 1.00 0.00 C ATOM 307 O ARG A 27 -7.016 3.217 -3.393 1.00 0.00 O ATOM 308 CB ARG A 27 -7.636 2.232 -0.525 1.00 0.00 C ATOM 309 CG ARG A 27 -7.373 1.840 0.912 1.00 0.00 C ATOM 310 CD ARG A 27 -8.554 2.174 1.808 1.00 0.00 C ATOM 311 NE ARG A 27 -8.256 1.919 3.228 1.00 0.00 N ATOM 312 CZ ARG A 27 -9.111 2.077 4.247 1.00 0.00 C ATOM 313 NH1 ARG A 27 -10.374 2.387 4.016 1.00 0.00 N ATOM 314 NH2 ARG A 27 -8.684 1.933 5.500 1.00 0.00 N ATOM 0 H ARG A 27 -5.450 3.526 -1.430 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.365 0.755 -1.385 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.753 3.315 -0.573 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.585 1.794 -0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.165 0.771 0.966 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.484 2.356 1.274 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.825 3.222 1.676 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.418 1.581 1.506 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.316 1.594 3.455 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.703 2.507 3.058 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.021 2.506 4.796 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.707 1.703 5.683 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.334 2.053 6.277 1.00 0.00 H new ATOM 328 N ASN A 28 -7.488 1.054 -3.556 1.00 0.00 N ATOM 329 CA ASN A 28 -8.057 1.147 -4.904 1.00 0.00 C ATOM 330 C ASN A 28 -9.457 0.572 -4.883 1.00 0.00 C ATOM 331 O ASN A 28 -9.686 -0.481 -4.280 1.00 0.00 O ATOM 332 CB ASN A 28 -7.200 0.404 -5.962 1.00 0.00 C ATOM 333 CG ASN A 28 -7.337 -1.114 -5.938 1.00 0.00 C ATOM 334 OD1 ASN A 28 -8.147 -1.686 -6.672 1.00 0.00 O ATOM 335 ND2 ASN A 28 -6.585 -1.762 -5.097 1.00 0.00 N ATOM 0 H ASN A 28 -7.469 0.107 -3.178 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.075 2.199 -5.190 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.476 0.765 -6.953 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.152 0.664 -5.809 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.654 -2.777 -5.029 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -5.926 -1.255 -4.506 1.00 0.00 H new ATOM 342 N GLY A 29 -10.394 1.287 -5.486 1.00 0.00 N ATOM 343 CA GLY A 29 -11.786 0.847 -5.558 1.00 0.00 C ATOM 344 C GLY A 29 -12.418 0.708 -4.188 1.00 0.00 C ATOM 345 O GLY A 29 -13.391 -0.031 -4.006 1.00 0.00 O ATOM 0 H GLY A 29 -10.217 2.184 -5.938 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.360 1.560 -6.149 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.836 -0.110 -6.077 1.00 0.00 H new ATOM 349 N LEU A 30 -11.856 1.403 -3.230 1.00 0.00 N ATOM 350 CA LEU A 30 -12.296 1.322 -1.873 1.00 0.00 C ATOM 351 C LEU A 30 -12.536 2.679 -1.287 1.00 0.00 C ATOM 352 O LEU A 30 -11.979 3.685 -1.761 1.00 0.00 O ATOM 353 CB LEU A 30 -11.286 0.567 -1.000 1.00 0.00 C ATOM 354 CG LEU A 30 -11.212 -0.922 -1.200 1.00 0.00 C ATOM 355 CD1 LEU A 30 -10.096 -1.506 -0.377 1.00 0.00 C ATOM 356 CD2 LEU A 30 -12.518 -1.601 -0.844 1.00 0.00 C ATOM 0 H LEU A 30 -11.076 2.043 -3.378 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.237 0.773 -1.886 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.296 0.986 -1.182 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.526 0.760 0.046 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.016 -1.099 -2.257 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.055 -2.584 -0.532 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -9.149 -1.060 -0.680 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.275 -1.298 0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -12.424 -2.675 -1.002 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -12.756 -1.407 0.202 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -13.316 -1.210 -1.476 1.00 0.00 H new ATOM 368 N PRO A 31 -13.357 2.728 -0.249 1.00 0.00 N ATOM 369 CA PRO A 31 -13.594 3.937 0.493 1.00 0.00 C ATOM 370 C PRO A 31 -12.379 4.242 1.339 1.00 0.00 C ATOM 371 O PRO A 31 -11.768 3.331 1.924 1.00 0.00 O ATOM 372 CB PRO A 31 -14.801 3.624 1.395 1.00 0.00 C ATOM 373 CG PRO A 31 -15.172 2.192 1.145 1.00 0.00 C ATOM 374 CD PRO A 31 -14.105 1.578 0.282 1.00 0.00 C ATOM 0 HA PRO A 31 -13.782 4.797 -0.150 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -14.550 3.780 2.444 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -15.637 4.285 1.165 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -15.258 1.651 2.087 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -16.142 2.130 0.652 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -13.459 0.916 0.859 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -14.538 0.981 -0.520 1.00 0.00 H new ATOM 382 N VAL A 32 -11.992 5.470 1.387 1.00 0.00 N ATOM 383 CA VAL A 32 -10.853 5.834 2.157 1.00 0.00 C ATOM 384 C VAL A 32 -11.304 6.337 3.497 1.00 0.00 C ATOM 385 O VAL A 32 -11.826 7.450 3.627 1.00 0.00 O ATOM 386 CB VAL A 32 -9.996 6.909 1.494 1.00 0.00 C ATOM 387 CG1 VAL A 32 -8.709 7.136 2.271 1.00 0.00 C ATOM 388 CG2 VAL A 32 -9.713 6.594 0.041 1.00 0.00 C ATOM 0 H VAL A 32 -12.449 6.241 0.901 1.00 0.00 H new ATOM 0 HA VAL A 32 -10.237 4.940 2.252 1.00 0.00 H new ATOM 0 HB VAL A 32 -10.569 7.836 1.512 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -8.117 7.907 1.777 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.948 7.456 3.285 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.138 6.208 2.308 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.100 7.386 -0.390 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.181 5.645 -0.029 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.653 6.524 -0.506 1.00 0.00 H new ATOM 398 N THR A 33 -11.141 5.520 4.451 1.00 0.00 N ATOM 399 CA THR A 33 -11.489 5.828 5.794 1.00 0.00 C ATOM 400 C THR A 33 -10.225 6.154 6.566 1.00 0.00 C ATOM 401 O THR A 33 -9.486 5.262 6.988 1.00 0.00 O ATOM 402 CB THR A 33 -12.280 4.664 6.448 1.00 0.00 C ATOM 403 OG1 THR A 33 -11.600 3.412 6.228 1.00 0.00 O ATOM 404 CG2 THR A 33 -13.674 4.568 5.866 1.00 0.00 C ATOM 0 H THR A 33 -10.750 4.586 4.329 1.00 0.00 H new ATOM 0 HA THR A 33 -12.146 6.697 5.811 1.00 0.00 H new ATOM 0 HB THR A 33 -12.347 4.867 7.517 1.00 0.00 H new ATOM 0 HG1 THR A 33 -10.648 3.516 6.435 1.00 0.00 H new ATOM 0 HG21 THR A 33 -14.210 3.745 6.339 1.00 0.00 H new ATOM 0 HG22 THR A 33 -14.209 5.501 6.046 1.00 0.00 H new ATOM 0 HG23 THR A 33 -13.609 4.389 4.793 1.00 0.00 H new TER 412 THR A 33