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 -160:sc= 0.235 USER MOD Set 1.2: A 28 ASN : amide:sc= 0.235 K(o=0.47,f=-0.059) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.107 (180deg=-0.107) USER MOD Single : A 7 THR OG1 : rot 180:sc=0.000131 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.102 USER MOD Single : A 14 ASN : amide:sc= 1.17 K(o=1.2,f=-0.0025) USER MOD Single : A 15 THR OG1 : rot 82:sc= 1.26 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 -8.972 5.990 6.819 1.00 0.00 N ATOM 2 CA GLY A 1 -7.591 5.881 7.227 1.00 0.00 C ATOM 3 C GLY A 1 -6.679 6.427 6.149 1.00 0.00 C ATOM 4 O GLY A 1 -5.503 6.041 6.047 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.586 5.612 7.568 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.435 6.429 8.156 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.345 4.838 7.427 1.00 0.00 H new ATOM 8 N GLY A 2 -7.229 7.322 5.340 1.00 0.00 N ATOM 9 CA GLY A 2 -6.514 7.897 4.224 1.00 0.00 C ATOM 10 C GLY A 2 -6.465 6.933 3.062 1.00 0.00 C ATOM 11 O GLY A 2 -7.206 7.069 2.077 1.00 0.00 O ATOM 0 H GLY A 2 -8.184 7.666 5.444 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.999 8.823 3.914 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -5.500 8.156 4.530 1.00 0.00 H new ATOM 15 N GLY A 3 -5.637 5.952 3.201 1.00 0.00 N ATOM 16 CA GLY A 3 -5.495 4.937 2.219 1.00 0.00 C ATOM 17 C GLY A 3 -5.296 3.626 2.902 1.00 0.00 C ATOM 18 O GLY A 3 -6.256 2.963 3.252 1.00 0.00 O ATOM 0 H GLY A 3 -5.032 5.834 4.014 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.380 4.900 1.584 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.647 5.156 1.570 1.00 0.00 H new ATOM 22 N CYS A 4 -4.073 3.270 3.111 1.00 0.00 N ATOM 23 CA CYS A 4 -3.723 2.100 3.875 1.00 0.00 C ATOM 24 C CYS A 4 -2.482 2.424 4.655 1.00 0.00 C ATOM 25 O CYS A 4 -1.595 3.114 4.146 1.00 0.00 O ATOM 26 CB CYS A 4 -3.503 0.843 2.999 1.00 0.00 C ATOM 27 SG CYS A 4 -4.968 0.278 2.076 1.00 0.00 S ATOM 0 H CYS A 4 -3.269 3.786 2.754 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.554 1.853 4.535 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.703 1.050 2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.159 0.030 3.638 1.00 0.00 H new ATOM 32 N GLY A 5 -2.406 1.953 5.869 1.00 0.00 N ATOM 33 CA GLY A 5 -1.269 2.249 6.706 1.00 0.00 C ATOM 34 C GLY A 5 -0.156 1.256 6.517 1.00 0.00 C ATOM 35 O GLY A 5 0.789 1.213 7.299 1.00 0.00 O ATOM 0 H GLY A 5 -3.115 1.363 6.303 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.903 3.251 6.480 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.579 2.251 7.751 1.00 0.00 H new ATOM 39 N GLU A 6 -0.260 0.465 5.475 1.00 0.00 N ATOM 40 CA GLU A 6 0.726 -0.533 5.193 1.00 0.00 C ATOM 41 C GLU A 6 1.795 0.037 4.310 1.00 0.00 C ATOM 42 O GLU A 6 1.562 0.999 3.560 1.00 0.00 O ATOM 43 CB GLU A 6 0.140 -1.734 4.458 1.00 0.00 C ATOM 44 CG GLU A 6 -1.013 -2.413 5.113 1.00 0.00 C ATOM 45 CD GLU A 6 -1.214 -3.798 4.549 1.00 0.00 C ATOM 46 OE1 GLU A 6 -0.334 -4.660 4.779 1.00 0.00 O ATOM 47 OE2 GLU A 6 -2.213 -4.056 3.858 1.00 0.00 O ATOM 0 H GLU A 6 -1.029 0.500 4.806 1.00 0.00 H new ATOM 0 HA GLU A 6 1.123 -0.853 6.156 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.174 -1.408 3.466 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.933 -2.468 4.316 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.841 -2.475 6.188 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.918 -1.822 4.969 1.00 0.00 H new ATOM 54 N THR A 7 2.934 -0.531 4.389 1.00 0.00 N ATOM 55 CA THR A 7 3.971 -0.250 3.500 1.00 0.00 C ATOM 56 C THR A 7 4.168 -1.501 2.666 1.00 0.00 C ATOM 57 O THR A 7 3.763 -2.594 3.091 1.00 0.00 O ATOM 58 CB THR A 7 5.249 0.090 4.255 1.00 0.00 C ATOM 59 OG1 THR A 7 5.539 -0.949 5.206 1.00 0.00 O ATOM 60 CG2 THR A 7 5.146 1.432 4.965 1.00 0.00 C ATOM 0 H THR A 7 3.171 -1.225 5.098 1.00 0.00 H new ATOM 0 HA THR A 7 3.730 0.610 2.875 1.00 0.00 H new ATOM 0 HB THR A 7 6.059 0.163 3.529 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.363 -0.729 5.690 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.078 1.637 5.492 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.962 2.218 4.233 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.324 1.403 5.680 1.00 0.00 H new ATOM 68 N CYS A 8 4.748 -1.380 1.528 1.00 0.00 N ATOM 69 CA CYS A 8 4.914 -2.506 0.686 1.00 0.00 C ATOM 70 C CYS A 8 6.295 -2.521 0.117 1.00 0.00 C ATOM 71 O CYS A 8 6.492 -2.699 -1.074 1.00 0.00 O ATOM 72 CB CYS A 8 3.885 -2.465 -0.400 1.00 0.00 C ATOM 73 SG CYS A 8 3.964 -1.008 -1.488 1.00 0.00 S ATOM 0 H CYS A 8 5.118 -0.505 1.156 1.00 0.00 H new ATOM 0 HA CYS A 8 4.779 -3.421 1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.989 -3.361 -1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.896 -2.504 0.057 1.00 0.00 H new ATOM 78 N VAL A 9 7.256 -2.391 0.987 1.00 0.00 N ATOM 79 CA VAL A 9 8.658 -2.355 0.591 1.00 0.00 C ATOM 80 C VAL A 9 9.060 -3.682 -0.077 1.00 0.00 C ATOM 81 O VAL A 9 9.891 -3.704 -0.992 1.00 0.00 O ATOM 82 CB VAL A 9 9.602 -2.039 1.779 1.00 0.00 C ATOM 83 CG1 VAL A 9 11.044 -1.893 1.298 1.00 0.00 C ATOM 84 CG2 VAL A 9 9.155 -0.771 2.491 1.00 0.00 C ATOM 0 H VAL A 9 7.103 -2.306 1.992 1.00 0.00 H new ATOM 0 HA VAL A 9 8.767 -1.543 -0.128 1.00 0.00 H new ATOM 0 HB VAL A 9 9.555 -2.870 2.482 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.690 -1.671 2.147 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.367 -2.822 0.829 1.00 0.00 H new ATOM 0 HG13 VAL A 9 11.105 -1.081 0.574 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.829 -0.564 3.322 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.174 0.065 1.792 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.142 -0.904 2.870 1.00 0.00 H new ATOM 94 N GLY A 10 8.427 -4.756 0.347 1.00 0.00 N ATOM 95 CA GLY A 10 8.657 -6.056 -0.244 1.00 0.00 C ATOM 96 C GLY A 10 7.999 -6.167 -1.609 1.00 0.00 C ATOM 97 O GLY A 10 8.448 -6.930 -2.465 1.00 0.00 O ATOM 0 H GLY A 10 7.744 -4.753 1.105 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.729 -6.230 -0.340 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.266 -6.831 0.415 1.00 0.00 H new ATOM 101 N GLY A 11 6.946 -5.397 -1.816 1.00 0.00 N ATOM 102 CA GLY A 11 6.288 -5.380 -3.100 1.00 0.00 C ATOM 103 C GLY A 11 4.816 -5.745 -3.050 1.00 0.00 C ATOM 104 O GLY A 11 4.155 -5.792 -4.087 1.00 0.00 O ATOM 0 H GLY A 11 6.534 -4.781 -1.115 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.390 -4.386 -3.534 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.800 -6.073 -3.767 1.00 0.00 H new ATOM 108 N THR A 12 4.287 -6.030 -1.890 1.00 0.00 N ATOM 109 CA THR A 12 2.907 -6.390 -1.766 1.00 0.00 C ATOM 110 C THR A 12 2.418 -5.910 -0.401 1.00 0.00 C ATOM 111 O THR A 12 3.222 -5.585 0.466 1.00 0.00 O ATOM 112 CB THR A 12 2.747 -7.940 -1.878 1.00 0.00 C ATOM 113 OG1 THR A 12 3.476 -8.420 -3.020 1.00 0.00 O ATOM 114 CG2 THR A 12 1.293 -8.344 -2.051 1.00 0.00 C ATOM 0 H THR A 12 4.802 -6.018 -1.009 1.00 0.00 H new ATOM 0 HA THR A 12 2.321 -5.929 -2.561 1.00 0.00 H new ATOM 0 HB THR A 12 3.131 -8.373 -0.954 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.375 -9.393 -3.087 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.223 -9.429 -2.125 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.715 -8.001 -1.193 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.895 -7.892 -2.960 1.00 0.00 H new ATOM 122 N CYS A 13 1.149 -5.831 -0.248 1.00 0.00 N ATOM 123 CA CYS A 13 0.513 -5.439 0.992 1.00 0.00 C ATOM 124 C CYS A 13 -0.214 -6.655 1.561 1.00 0.00 C ATOM 125 O CYS A 13 -0.384 -7.664 0.855 1.00 0.00 O ATOM 126 CB CYS A 13 -0.492 -4.320 0.719 1.00 0.00 C ATOM 127 SG CYS A 13 0.195 -2.914 -0.222 1.00 0.00 S ATOM 0 H CYS A 13 0.487 -6.040 -0.995 1.00 0.00 H new ATOM 0 HA CYS A 13 1.258 -5.080 1.702 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.338 -4.732 0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.878 -3.953 1.670 1.00 0.00 H new ATOM 132 N ASN A 14 -0.630 -6.586 2.805 1.00 0.00 N ATOM 133 CA ASN A 14 -1.349 -7.695 3.426 1.00 0.00 C ATOM 134 C ASN A 14 -2.809 -7.626 3.070 1.00 0.00 C ATOM 135 O ASN A 14 -3.443 -8.643 2.810 1.00 0.00 O ATOM 136 CB ASN A 14 -1.186 -7.702 4.952 1.00 0.00 C ATOM 137 CG ASN A 14 0.228 -7.999 5.403 1.00 0.00 C ATOM 138 OD1 ASN A 14 0.591 -9.155 5.650 1.00 0.00 O ATOM 139 ND2 ASN A 14 1.030 -6.981 5.515 1.00 0.00 N ATOM 0 H ASN A 14 -0.487 -5.779 3.413 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.919 -8.620 3.042 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.490 -6.733 5.347 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.859 -8.445 5.379 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.994 -7.122 5.815 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.694 -6.042 5.302 1.00 0.00 H new ATOM 146 N THR A 15 -3.334 -6.434 3.038 1.00 0.00 N ATOM 147 CA THR A 15 -4.705 -6.227 2.693 1.00 0.00 C ATOM 148 C THR A 15 -4.848 -6.282 1.176 1.00 0.00 C ATOM 149 O THR A 15 -4.185 -5.525 0.469 1.00 0.00 O ATOM 150 CB THR A 15 -5.156 -4.848 3.186 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.743 -4.681 4.547 1.00 0.00 O ATOM 152 CG2 THR A 15 -6.671 -4.696 3.098 1.00 0.00 C ATOM 0 H THR A 15 -2.820 -5.579 3.251 1.00 0.00 H new ATOM 0 HA THR A 15 -5.319 -6.999 3.157 1.00 0.00 H new ATOM 0 HB THR A 15 -4.700 -4.088 2.551 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.803 -4.405 4.572 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.959 -3.707 3.455 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.989 -4.815 2.062 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.149 -5.458 3.714 1.00 0.00 H new ATOM 160 N PRO A 16 -5.719 -7.169 0.641 1.00 0.00 N ATOM 161 CA PRO A 16 -5.944 -7.299 -0.814 1.00 0.00 C ATOM 162 C PRO A 16 -6.669 -6.100 -1.411 1.00 0.00 C ATOM 163 O PRO A 16 -6.899 -6.007 -2.614 1.00 0.00 O ATOM 164 CB PRO A 16 -6.779 -8.564 -0.950 1.00 0.00 C ATOM 165 CG PRO A 16 -6.675 -9.255 0.367 1.00 0.00 C ATOM 166 CD PRO A 16 -6.503 -8.170 1.383 1.00 0.00 C ATOM 0 HA PRO A 16 -5.001 -7.347 -1.358 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.816 -8.326 -1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.405 -9.196 -1.755 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.569 -9.844 0.571 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.830 -9.943 0.382 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.460 -7.771 1.718 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.977 -8.523 2.270 1.00 0.00 H new ATOM 174 N GLY A 17 -7.006 -5.227 -0.553 1.00 0.00 N ATOM 175 CA GLY A 17 -7.650 -3.984 -0.905 1.00 0.00 C ATOM 176 C GLY A 17 -6.632 -2.874 -1.011 1.00 0.00 C ATOM 177 O GLY A 17 -6.909 -1.786 -1.537 1.00 0.00 O ATOM 0 H GLY A 17 -6.847 -5.338 0.448 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.176 -4.095 -1.853 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.398 -3.729 -0.154 1.00 0.00 H new ATOM 181 N CYS A 18 -5.446 -3.163 -0.535 1.00 0.00 N ATOM 182 CA CYS A 18 -4.372 -2.242 -0.560 1.00 0.00 C ATOM 183 C CYS A 18 -3.418 -2.631 -1.663 1.00 0.00 C ATOM 184 O CYS A 18 -3.052 -3.811 -1.826 1.00 0.00 O ATOM 185 CB CYS A 18 -3.680 -2.172 0.805 1.00 0.00 C ATOM 186 SG CYS A 18 -4.822 -1.737 2.166 1.00 0.00 S ATOM 0 H CYS A 18 -5.211 -4.063 -0.116 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.749 -1.240 -0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.217 -3.135 1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.878 -1.435 0.762 1.00 0.00 H new ATOM 191 N THR A 19 -3.083 -1.673 -2.447 1.00 0.00 N ATOM 192 CA THR A 19 -2.237 -1.846 -3.570 1.00 0.00 C ATOM 193 C THR A 19 -0.918 -1.186 -3.263 1.00 0.00 C ATOM 194 O THR A 19 -0.870 -0.174 -2.537 1.00 0.00 O ATOM 195 CB THR A 19 -2.869 -1.167 -4.779 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.252 -1.538 -4.837 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.195 -1.595 -6.073 1.00 0.00 C ATOM 0 H THR A 19 -3.402 -0.712 -2.320 1.00 0.00 H new ATOM 0 HA THR A 19 -2.093 -2.905 -3.784 1.00 0.00 H new ATOM 0 HB THR A 19 -2.752 -0.089 -4.672 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.593 -1.388 -5.743 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.671 -1.092 -6.915 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.139 -1.327 -6.039 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.291 -2.674 -6.194 1.00 0.00 H new ATOM 205 N CYS A 20 0.117 -1.726 -3.782 1.00 0.00 N ATOM 206 CA CYS A 20 1.411 -1.243 -3.533 1.00 0.00 C ATOM 207 C CYS A 20 1.744 -0.085 -4.446 1.00 0.00 C ATOM 208 O CYS A 20 1.692 -0.193 -5.669 1.00 0.00 O ATOM 209 CB CYS A 20 2.421 -2.350 -3.704 1.00 0.00 C ATOM 210 SG CYS A 20 4.130 -1.846 -3.322 1.00 0.00 S ATOM 0 H CYS A 20 0.084 -2.533 -4.405 1.00 0.00 H new ATOM 0 HA CYS A 20 1.448 -0.884 -2.504 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.145 -3.185 -3.060 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.379 -2.713 -4.731 1.00 0.00 H new ATOM 215 N SER A 21 2.038 1.003 -3.841 1.00 0.00 N ATOM 216 CA SER A 21 2.500 2.172 -4.488 1.00 0.00 C ATOM 217 C SER A 21 3.826 2.459 -3.795 1.00 0.00 C ATOM 218 O SER A 21 3.930 3.344 -2.938 1.00 0.00 O ATOM 219 CB SER A 21 1.468 3.309 -4.297 1.00 0.00 C ATOM 220 OG SER A 21 1.795 4.478 -5.030 1.00 0.00 O ATOM 0 H SER A 21 1.959 1.108 -2.830 1.00 0.00 H new ATOM 0 HA SER A 21 2.628 2.072 -5.566 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.484 2.956 -4.606 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.400 3.557 -3.238 1.00 0.00 H new ATOM 0 HG SER A 21 1.111 5.163 -4.875 1.00 0.00 H new ATOM 226 N TRP A 22 4.802 1.609 -4.122 1.00 0.00 N ATOM 227 CA TRP A 22 6.078 1.488 -3.456 1.00 0.00 C ATOM 228 C TRP A 22 6.694 2.831 -3.078 1.00 0.00 C ATOM 229 O TRP A 22 6.758 3.759 -3.897 1.00 0.00 O ATOM 230 CB TRP A 22 7.040 0.645 -4.303 1.00 0.00 C ATOM 231 CG TRP A 22 8.239 0.116 -3.553 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.313 -1.073 -2.908 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.515 0.748 -3.358 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.547 -1.232 -2.333 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.301 -0.126 -2.587 1.00 0.00 C ATOM 236 CE3 TRP A 22 10.064 1.959 -3.755 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.602 0.181 -2.209 1.00 0.00 C ATOM 238 CZ3 TRP A 22 11.352 2.262 -3.380 1.00 0.00 C ATOM 239 CH2 TRP A 22 12.108 1.376 -2.615 1.00 0.00 C ATOM 0 H TRP A 22 4.707 0.957 -4.901 1.00 0.00 H new ATOM 0 HA TRP A 22 5.896 0.976 -2.511 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.490 -0.197 -4.723 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.389 1.248 -5.141 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.511 -1.795 -2.854 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.852 -2.047 -1.801 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.489 2.653 -4.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 12.189 -0.504 -1.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.785 3.203 -3.684 1.00 0.00 H new ATOM 0 HH2 TRP A 22 13.117 1.644 -2.339 1.00 0.00 H new ATOM 250 N PRO A 23 7.180 2.923 -1.838 1.00 0.00 N ATOM 251 CA PRO A 23 7.175 1.800 -0.898 1.00 0.00 C ATOM 252 C PRO A 23 5.939 1.733 0.015 1.00 0.00 C ATOM 253 O PRO A 23 5.950 1.016 1.018 1.00 0.00 O ATOM 254 CB PRO A 23 8.439 2.059 -0.055 1.00 0.00 C ATOM 255 CG PRO A 23 9.004 3.353 -0.570 1.00 0.00 C ATOM 256 CD PRO A 23 7.867 4.056 -1.263 1.00 0.00 C ATOM 0 HA PRO A 23 7.154 0.849 -1.430 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.196 2.131 1.005 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.157 1.246 -0.163 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.398 3.959 0.246 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.829 3.172 -1.259 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.239 4.615 -0.569 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.213 4.761 -2.019 1.00 0.00 H new ATOM 264 N VAL A 24 4.874 2.432 -0.325 1.00 0.00 N ATOM 265 CA VAL A 24 3.719 2.464 0.550 1.00 0.00 C ATOM 266 C VAL A 24 2.452 1.869 -0.071 1.00 0.00 C ATOM 267 O VAL A 24 2.271 1.876 -1.270 1.00 0.00 O ATOM 268 CB VAL A 24 3.429 3.882 1.079 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.569 4.378 1.937 1.00 0.00 C ATOM 270 CG2 VAL A 24 3.152 4.863 -0.058 1.00 0.00 C ATOM 0 H VAL A 24 4.784 2.975 -1.183 1.00 0.00 H new ATOM 0 HA VAL A 24 3.994 1.823 1.388 1.00 0.00 H new ATOM 0 HB VAL A 24 2.530 3.822 1.693 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.342 5.381 2.299 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.704 3.707 2.786 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.485 4.404 1.346 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.952 5.852 0.355 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.020 4.913 -0.715 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.286 4.525 -0.627 1.00 0.00 H new ATOM 280 N CYS A 25 1.589 1.335 0.745 1.00 0.00 N ATOM 281 CA CYS A 25 0.361 0.829 0.275 1.00 0.00 C ATOM 282 C CYS A 25 -0.684 1.924 0.204 1.00 0.00 C ATOM 283 O CYS A 25 -0.651 2.896 0.969 1.00 0.00 O ATOM 284 CB CYS A 25 -0.100 -0.272 1.182 1.00 0.00 C ATOM 285 SG CYS A 25 0.987 -1.716 1.199 1.00 0.00 S ATOM 0 H CYS A 25 1.730 1.245 1.751 1.00 0.00 H new ATOM 0 HA CYS A 25 0.503 0.437 -0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.184 0.118 2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.098 -0.585 0.877 1.00 0.00 H new ATOM 290 N THR A 26 -1.565 1.772 -0.734 1.00 0.00 N ATOM 291 CA THR A 26 -2.699 2.629 -0.950 1.00 0.00 C ATOM 292 C THR A 26 -3.884 1.718 -1.131 1.00 0.00 C ATOM 293 O THR A 26 -3.721 0.528 -1.003 1.00 0.00 O ATOM 294 CB THR A 26 -2.500 3.468 -2.218 1.00 0.00 C ATOM 295 OG1 THR A 26 -2.045 2.616 -3.299 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.517 4.599 -1.981 1.00 0.00 C ATOM 0 H THR A 26 -1.514 1.008 -1.408 1.00 0.00 H new ATOM 0 HA THR A 26 -2.837 3.315 -0.114 1.00 0.00 H new ATOM 0 HB THR A 26 -3.456 3.915 -2.491 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.920 3.154 -4.109 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.397 5.175 -2.898 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.893 5.249 -1.191 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.553 4.187 -1.683 1.00 0.00 H new ATOM 304 N ARG A 27 -5.036 2.223 -1.451 1.00 0.00 N ATOM 305 CA ARG A 27 -6.144 1.423 -1.639 1.00 0.00 C ATOM 306 C ARG A 27 -6.723 1.646 -2.995 1.00 0.00 C ATOM 307 O ARG A 27 -6.422 2.643 -3.650 1.00 0.00 O ATOM 308 CB ARG A 27 -7.151 1.571 -0.502 1.00 0.00 C ATOM 309 CG ARG A 27 -7.372 2.973 0.036 1.00 0.00 C ATOM 310 CD ARG A 27 -8.136 3.876 -0.897 1.00 0.00 C ATOM 311 NE ARG A 27 -8.073 5.252 -0.422 1.00 0.00 N ATOM 312 CZ ARG A 27 -8.767 6.284 -0.909 1.00 0.00 C ATOM 313 NH1 ARG A 27 -9.704 6.093 -1.828 1.00 0.00 N ATOM 314 NH2 ARG A 27 -8.540 7.505 -0.447 1.00 0.00 N ATOM 0 H ARG A 27 -5.206 3.220 -1.584 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.834 0.378 -1.604 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.110 1.183 -0.845 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.827 0.937 0.324 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.910 2.907 0.982 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.404 3.425 0.250 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.719 3.810 -1.902 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.175 3.552 -0.961 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.440 5.445 0.354 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.900 5.152 -2.169 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.229 6.887 -2.194 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.838 7.654 0.278 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.068 8.296 -0.816 1.00 0.00 H new ATOM 328 N ASN A 28 -7.474 0.720 -3.419 1.00 0.00 N ATOM 329 CA ASN A 28 -8.111 0.755 -4.724 1.00 0.00 C ATOM 330 C ASN A 28 -9.559 0.388 -4.555 1.00 0.00 C ATOM 331 O ASN A 28 -9.874 -0.527 -3.789 1.00 0.00 O ATOM 332 CB ASN A 28 -7.430 -0.230 -5.712 1.00 0.00 C ATOM 333 CG ASN A 28 -7.725 -1.705 -5.432 1.00 0.00 C ATOM 334 OD1 ASN A 28 -8.659 -2.288 -5.984 1.00 0.00 O ATOM 335 ND2 ASN A 28 -6.965 -2.304 -4.571 1.00 0.00 N ATOM 0 H ASN A 28 -7.688 -0.118 -2.879 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.015 1.758 -5.140 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.754 0.008 -6.725 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.352 -0.074 -5.677 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.133 -3.282 -4.336 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.198 -1.798 -4.128 1.00 0.00 H new ATOM 342 N GLY A 29 -10.437 1.146 -5.188 1.00 0.00 N ATOM 343 CA GLY A 29 -11.866 0.883 -5.128 1.00 0.00 C ATOM 344 C GLY A 29 -12.419 0.954 -3.719 1.00 0.00 C ATOM 345 O GLY A 29 -13.460 0.377 -3.420 1.00 0.00 O ATOM 0 H GLY A 29 -10.183 1.956 -5.754 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.390 1.604 -5.755 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.066 -0.105 -5.542 1.00 0.00 H new ATOM 349 N LEU A 30 -11.730 1.657 -2.857 1.00 0.00 N ATOM 350 CA LEU A 30 -12.121 1.740 -1.490 1.00 0.00 C ATOM 351 C LEU A 30 -12.442 3.136 -1.089 1.00 0.00 C ATOM 352 O LEU A 30 -11.841 4.086 -1.598 1.00 0.00 O ATOM 353 CB LEU A 30 -11.069 1.140 -0.553 1.00 0.00 C ATOM 354 CG LEU A 30 -11.037 -0.373 -0.497 1.00 0.00 C ATOM 355 CD1 LEU A 30 -9.829 -0.862 0.281 1.00 0.00 C ATOM 356 CD2 LEU A 30 -12.307 -0.911 0.139 1.00 0.00 C ATOM 0 H LEU A 30 -10.887 2.182 -3.090 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.029 1.145 -1.395 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.086 1.496 -0.862 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.244 1.520 0.453 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.967 -0.742 -1.520 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.829 -1.952 0.306 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.918 -0.511 -0.203 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.871 -0.475 1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -12.265 -2.000 0.170 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -12.399 -0.522 1.153 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -13.169 -0.598 -0.449 1.00 0.00 H new ATOM 368 N PRO A 31 -13.412 3.285 -0.194 1.00 0.00 N ATOM 369 CA PRO A 31 -13.782 4.576 0.356 1.00 0.00 C ATOM 370 C PRO A 31 -12.650 5.130 1.211 1.00 0.00 C ATOM 371 O PRO A 31 -11.741 4.387 1.624 1.00 0.00 O ATOM 372 CB PRO A 31 -15.010 4.290 1.235 1.00 0.00 C ATOM 373 CG PRO A 31 -15.391 2.864 0.984 1.00 0.00 C ATOM 374 CD PRO A 31 -14.213 2.184 0.360 1.00 0.00 C ATOM 0 HA PRO A 31 -13.988 5.311 -0.422 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -14.779 4.450 2.288 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -15.832 4.961 0.984 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -15.668 2.372 1.916 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -16.258 2.809 0.325 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -13.648 1.612 1.096 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -14.522 1.486 -0.418 1.00 0.00 H new ATOM 382 N VAL A 32 -12.681 6.408 1.470 1.00 0.00 N ATOM 383 CA VAL A 32 -11.641 7.008 2.250 1.00 0.00 C ATOM 384 C VAL A 32 -11.844 6.649 3.708 1.00 0.00 C ATOM 385 O VAL A 32 -12.836 7.043 4.342 1.00 0.00 O ATOM 386 CB VAL A 32 -11.584 8.537 2.114 1.00 0.00 C ATOM 387 CG1 VAL A 32 -10.322 9.093 2.764 1.00 0.00 C ATOM 388 CG2 VAL A 32 -11.703 8.981 0.669 1.00 0.00 C ATOM 0 H VAL A 32 -13.410 7.048 1.154 1.00 0.00 H new ATOM 0 HA VAL A 32 -10.696 6.618 1.872 1.00 0.00 H new ATOM 0 HB VAL A 32 -12.445 8.945 2.643 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.304 10.177 2.655 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -10.314 8.835 3.823 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -9.444 8.665 2.280 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.658 10.069 0.618 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -10.884 8.556 0.089 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -12.653 8.637 0.260 1.00 0.00 H new ATOM 398 N THR A 33 -10.951 5.875 4.195 1.00 0.00 N ATOM 399 CA THR A 33 -10.953 5.441 5.547 1.00 0.00 C ATOM 400 C THR A 33 -9.502 5.146 5.959 1.00 0.00 C ATOM 401 O THR A 33 -8.856 4.221 5.442 1.00 0.00 O ATOM 402 CB THR A 33 -11.923 4.212 5.759 1.00 0.00 C ATOM 403 OG1 THR A 33 -11.988 3.824 7.144 1.00 0.00 O ATOM 404 CG2 THR A 33 -11.543 3.004 4.896 1.00 0.00 C ATOM 0 H THR A 33 -10.170 5.511 3.649 1.00 0.00 H new ATOM 0 HA THR A 33 -11.344 6.225 6.196 1.00 0.00 H new ATOM 0 HB THR A 33 -12.909 4.550 5.440 1.00 0.00 H new ATOM 0 HG1 THR A 33 -12.597 3.063 7.242 1.00 0.00 H new ATOM 0 HG21 THR A 33 -12.243 2.189 5.082 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.582 3.282 3.843 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.533 2.680 5.148 1.00 0.00 H new TER 412 THR A 33