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 Single : A 1 GLY N :NH3+ 180:sc= -0.034 (180deg=-0.034) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 15 THR OG1 : rot 71:sc= 1.13 USER MOD Single : A 19 THR OG1 : rot -140:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 170:sc= -0.012 USER MOD Single : A 28 ASN : amide:sc= -1.16 K(o=-1.2,f=-0.14) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0919 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.402 7.812 6.122 1.00 0.00 N ATOM 2 CA GLY A 1 -8.389 8.583 6.803 1.00 0.00 C ATOM 3 C GLY A 1 -7.035 8.234 6.267 1.00 0.00 C ATOM 4 O GLY A 1 -6.344 7.355 6.797 1.00 0.00 O ATOM 0 H2 GLY A 1 -10.339 8.060 6.499 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.579 9.648 6.669 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.428 8.385 7.874 1.00 0.00 H new ATOM 8 N GLY A 2 -6.661 8.879 5.204 1.00 0.00 N ATOM 9 CA GLY A 2 -5.430 8.552 4.546 1.00 0.00 C ATOM 10 C GLY A 2 -5.643 7.406 3.598 1.00 0.00 C ATOM 11 O GLY A 2 -5.741 7.603 2.384 1.00 0.00 O ATOM 0 H GLY A 2 -7.191 9.636 4.772 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.057 9.420 4.002 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.672 8.288 5.284 1.00 0.00 H new ATOM 15 N GLY A 3 -5.792 6.229 4.150 1.00 0.00 N ATOM 16 CA GLY A 3 -6.013 5.068 3.359 1.00 0.00 C ATOM 17 C GLY A 3 -5.528 3.829 4.044 1.00 0.00 C ATOM 18 O GLY A 3 -6.186 3.315 4.941 1.00 0.00 O ATOM 0 H GLY A 3 -5.762 6.059 5.155 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -7.077 4.972 3.144 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.503 5.178 2.402 1.00 0.00 H new ATOM 22 N CYS A 4 -4.380 3.375 3.647 1.00 0.00 N ATOM 23 CA CYS A 4 -3.788 2.185 4.197 1.00 0.00 C ATOM 24 C CYS A 4 -2.466 2.544 4.839 1.00 0.00 C ATOM 25 O CYS A 4 -1.683 3.298 4.267 1.00 0.00 O ATOM 26 CB CYS A 4 -3.547 1.138 3.086 1.00 0.00 C ATOM 27 SG CYS A 4 -5.029 0.642 2.155 1.00 0.00 S ATOM 0 H CYS A 4 -3.817 3.822 2.923 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.465 1.761 4.938 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.814 1.538 2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.106 0.249 3.536 1.00 0.00 H new ATOM 32 N GLY A 5 -2.215 2.017 6.016 1.00 0.00 N ATOM 33 CA GLY A 5 -0.948 2.234 6.688 1.00 0.00 C ATOM 34 C GLY A 5 -0.015 1.076 6.419 1.00 0.00 C ATOM 35 O GLY A 5 1.003 0.880 7.101 1.00 0.00 O ATOM 0 H GLY A 5 -2.873 1.432 6.532 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.497 3.163 6.340 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.109 2.340 7.761 1.00 0.00 H new ATOM 39 N GLU A 6 -0.384 0.295 5.434 1.00 0.00 N ATOM 40 CA GLU A 6 0.371 -0.851 5.004 1.00 0.00 C ATOM 41 C GLU A 6 1.474 -0.376 4.112 1.00 0.00 C ATOM 42 O GLU A 6 1.328 0.637 3.414 1.00 0.00 O ATOM 43 CB GLU A 6 -0.513 -1.787 4.190 1.00 0.00 C ATOM 44 CG GLU A 6 -1.702 -2.339 4.908 1.00 0.00 C ATOM 45 CD GLU A 6 -1.362 -3.411 5.894 1.00 0.00 C ATOM 46 OE1 GLU A 6 -0.816 -3.109 6.969 1.00 0.00 O ATOM 47 OE2 GLU A 6 -1.667 -4.589 5.616 1.00 0.00 O ATOM 0 H GLU A 6 -1.239 0.444 4.898 1.00 0.00 H new ATOM 0 HA GLU A 6 0.758 -1.376 5.878 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.861 -1.252 3.306 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.096 -2.620 3.839 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.211 -1.527 5.428 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.404 -2.739 4.177 1.00 0.00 H new ATOM 54 N THR A 7 2.540 -1.069 4.114 1.00 0.00 N ATOM 55 CA THR A 7 3.620 -0.758 3.278 1.00 0.00 C ATOM 56 C THR A 7 3.962 -1.959 2.415 1.00 0.00 C ATOM 57 O THR A 7 3.729 -3.103 2.814 1.00 0.00 O ATOM 58 CB THR A 7 4.819 -0.320 4.092 1.00 0.00 C ATOM 59 OG1 THR A 7 5.046 -1.238 5.175 1.00 0.00 O ATOM 60 CG2 THR A 7 4.664 1.098 4.620 1.00 0.00 C ATOM 0 H THR A 7 2.688 -1.884 4.709 1.00 0.00 H new ATOM 0 HA THR A 7 3.338 0.071 2.630 1.00 0.00 H new ATOM 0 HB THR A 7 5.685 -0.325 3.430 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.825 -0.946 5.694 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.547 1.370 5.198 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.551 1.788 3.783 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.782 1.154 5.258 1.00 0.00 H new ATOM 68 N CYS A 8 4.481 -1.710 1.249 1.00 0.00 N ATOM 69 CA CYS A 8 4.787 -2.755 0.326 1.00 0.00 C ATOM 70 C CYS A 8 6.211 -2.632 -0.117 1.00 0.00 C ATOM 71 O CYS A 8 6.529 -2.806 -1.285 1.00 0.00 O ATOM 72 CB CYS A 8 3.858 -2.660 -0.860 1.00 0.00 C ATOM 73 SG CYS A 8 4.000 -1.132 -1.853 1.00 0.00 S ATOM 0 H CYS A 8 4.703 -0.773 0.913 1.00 0.00 H new ATOM 0 HA CYS A 8 4.652 -3.724 0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.041 -3.514 -1.512 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.832 -2.746 -0.503 1.00 0.00 H new ATOM 78 N VAL A 9 7.078 -2.398 0.839 1.00 0.00 N ATOM 79 CA VAL A 9 8.505 -2.216 0.572 1.00 0.00 C ATOM 80 C VAL A 9 9.092 -3.449 -0.152 1.00 0.00 C ATOM 81 O VAL A 9 9.965 -3.316 -1.014 1.00 0.00 O ATOM 82 CB VAL A 9 9.315 -1.901 1.862 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.765 -1.591 1.529 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.691 -0.740 2.624 1.00 0.00 C ATOM 0 H VAL A 9 6.826 -2.327 1.825 1.00 0.00 H new ATOM 0 HA VAL A 9 8.595 -1.349 -0.083 1.00 0.00 H new ATOM 0 HB VAL A 9 9.288 -2.786 2.497 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.311 -1.374 2.447 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.216 -2.450 1.033 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.809 -0.726 0.867 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.275 -0.538 3.522 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.681 0.147 1.991 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.670 -0.996 2.905 1.00 0.00 H new ATOM 94 N GLY A 10 8.578 -4.621 0.168 1.00 0.00 N ATOM 95 CA GLY A 10 8.988 -5.822 -0.520 1.00 0.00 C ATOM 96 C GLY A 10 8.260 -5.961 -1.838 1.00 0.00 C ATOM 97 O GLY A 10 8.814 -6.472 -2.828 1.00 0.00 O ATOM 0 H GLY A 10 7.879 -4.763 0.897 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.064 -5.797 -0.694 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.786 -6.692 0.105 1.00 0.00 H new ATOM 101 N GLY A 11 7.045 -5.465 -1.868 1.00 0.00 N ATOM 102 CA GLY A 11 6.248 -5.497 -3.068 1.00 0.00 C ATOM 103 C GLY A 11 4.906 -6.158 -2.884 1.00 0.00 C ATOM 104 O GLY A 11 4.242 -6.484 -3.865 1.00 0.00 O ATOM 0 H GLY A 11 6.586 -5.032 -1.067 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.096 -4.477 -3.420 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.800 -6.024 -3.846 1.00 0.00 H new ATOM 108 N THR A 12 4.488 -6.348 -1.659 1.00 0.00 N ATOM 109 CA THR A 12 3.244 -6.986 -1.386 1.00 0.00 C ATOM 110 C THR A 12 2.580 -6.250 -0.233 1.00 0.00 C ATOM 111 O THR A 12 3.255 -5.614 0.580 1.00 0.00 O ATOM 112 CB THR A 12 3.494 -8.444 -0.956 1.00 0.00 C ATOM 113 OG1 THR A 12 4.413 -9.070 -1.872 1.00 0.00 O ATOM 114 CG2 THR A 12 2.205 -9.260 -0.913 1.00 0.00 C ATOM 0 H THR A 12 5.007 -6.062 -0.829 1.00 0.00 H new ATOM 0 HA THR A 12 2.614 -6.971 -2.275 1.00 0.00 H new ATOM 0 HB THR A 12 3.913 -8.418 0.050 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.571 -9.997 -1.595 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.431 -10.281 -0.605 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.513 -8.810 -0.200 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.749 -9.272 -1.903 1.00 0.00 H new ATOM 122 N CYS A 13 1.309 -6.320 -0.189 1.00 0.00 N ATOM 123 CA CYS A 13 0.554 -5.762 0.895 1.00 0.00 C ATOM 124 C CYS A 13 -0.270 -6.858 1.514 1.00 0.00 C ATOM 125 O CYS A 13 -0.820 -7.715 0.798 1.00 0.00 O ATOM 126 CB CYS A 13 -0.370 -4.618 0.469 1.00 0.00 C ATOM 127 SG CYS A 13 0.430 -3.268 -0.471 1.00 0.00 S ATOM 0 H CYS A 13 0.741 -6.769 -0.907 1.00 0.00 H new ATOM 0 HA CYS A 13 1.266 -5.340 1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.176 -5.032 -0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.829 -4.193 1.362 1.00 0.00 H new ATOM 132 N ASN A 14 -0.316 -6.866 2.818 1.00 0.00 N ATOM 133 CA ASN A 14 -1.099 -7.835 3.573 1.00 0.00 C ATOM 134 C ASN A 14 -2.573 -7.622 3.317 1.00 0.00 C ATOM 135 O ASN A 14 -3.289 -8.547 2.940 1.00 0.00 O ATOM 136 CB ASN A 14 -0.804 -7.670 5.048 1.00 0.00 C ATOM 137 CG ASN A 14 0.615 -8.026 5.398 1.00 0.00 C ATOM 138 OD1 ASN A 14 1.185 -8.981 4.870 1.00 0.00 O ATOM 139 ND2 ASN A 14 1.226 -7.215 6.196 1.00 0.00 N ATOM 0 H ASN A 14 0.189 -6.199 3.401 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.831 -8.843 3.257 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.998 -6.638 5.340 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.485 -8.298 5.623 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.214 -7.355 6.407 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.721 -6.434 6.615 1.00 0.00 H new ATOM 146 N THR A 15 -3.011 -6.397 3.502 1.00 0.00 N ATOM 147 CA THR A 15 -4.374 -6.014 3.231 1.00 0.00 C ATOM 148 C THR A 15 -4.580 -5.947 1.692 1.00 0.00 C ATOM 149 O THR A 15 -4.008 -5.080 1.027 1.00 0.00 O ATOM 150 CB THR A 15 -4.653 -4.641 3.882 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.296 -4.701 5.286 1.00 0.00 O ATOM 152 CG2 THR A 15 -6.119 -4.263 3.764 1.00 0.00 C ATOM 0 H THR A 15 -2.426 -5.636 3.847 1.00 0.00 H new ATOM 0 HA THR A 15 -5.067 -6.744 3.648 1.00 0.00 H new ATOM 0 HB THR A 15 -4.058 -3.889 3.364 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.321 -4.740 5.374 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.283 -3.292 4.231 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.398 -4.211 2.712 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.730 -5.014 4.264 1.00 0.00 H new ATOM 160 N PRO A 16 -5.402 -6.864 1.114 1.00 0.00 N ATOM 161 CA PRO A 16 -5.564 -7.007 -0.357 1.00 0.00 C ATOM 162 C PRO A 16 -6.355 -5.898 -1.022 1.00 0.00 C ATOM 163 O PRO A 16 -6.486 -5.832 -2.251 1.00 0.00 O ATOM 164 CB PRO A 16 -6.245 -8.353 -0.512 1.00 0.00 C ATOM 165 CG PRO A 16 -7.036 -8.511 0.745 1.00 0.00 C ATOM 166 CD PRO A 16 -6.224 -7.866 1.840 1.00 0.00 C ATOM 0 HA PRO A 16 -4.599 -6.940 -0.859 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.888 -8.375 -1.392 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.517 -9.156 -0.628 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.012 -8.035 0.653 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.215 -9.564 0.962 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.861 -7.396 2.589 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.602 -8.594 2.361 1.00 0.00 H new ATOM 174 N GLY A 17 -6.843 -5.058 -0.224 1.00 0.00 N ATOM 175 CA GLY A 17 -7.583 -3.899 -0.684 1.00 0.00 C ATOM 176 C GLY A 17 -6.640 -2.764 -0.995 1.00 0.00 C ATOM 177 O GLY A 17 -6.996 -1.791 -1.674 1.00 0.00 O ATOM 0 H GLY A 17 -6.758 -5.125 0.790 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.159 -4.156 -1.573 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.297 -3.589 0.079 1.00 0.00 H new ATOM 181 N CYS A 18 -5.430 -2.908 -0.524 1.00 0.00 N ATOM 182 CA CYS A 18 -4.425 -1.924 -0.712 1.00 0.00 C ATOM 183 C CYS A 18 -3.448 -2.387 -1.791 1.00 0.00 C ATOM 184 O CYS A 18 -2.960 -3.527 -1.771 1.00 0.00 O ATOM 185 CB CYS A 18 -3.710 -1.655 0.614 1.00 0.00 C ATOM 186 SG CYS A 18 -4.847 -1.376 2.023 1.00 0.00 S ATOM 0 H CYS A 18 -5.122 -3.724 0.005 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.878 -0.990 -1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.061 -2.500 0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.067 -0.782 0.499 1.00 0.00 H new ATOM 191 N THR A 19 -3.205 -1.520 -2.729 1.00 0.00 N ATOM 192 CA THR A 19 -2.340 -1.759 -3.847 1.00 0.00 C ATOM 193 C THR A 19 -0.959 -1.195 -3.510 1.00 0.00 C ATOM 194 O THR A 19 -0.845 -0.311 -2.664 1.00 0.00 O ATOM 195 CB THR A 19 -2.912 -1.005 -5.051 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.332 -1.189 -5.056 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.347 -1.531 -6.369 1.00 0.00 C ATOM 0 H THR A 19 -3.621 -0.589 -2.737 1.00 0.00 H new ATOM 0 HA THR A 19 -2.264 -2.823 -4.069 1.00 0.00 H new ATOM 0 HB THR A 19 -2.641 0.047 -4.964 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.642 -1.319 -5.977 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.777 -0.970 -7.199 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.264 -1.412 -6.374 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.596 -2.587 -6.476 1.00 0.00 H new ATOM 205 N CYS A 20 0.063 -1.687 -4.136 1.00 0.00 N ATOM 206 CA CYS A 20 1.381 -1.224 -3.866 1.00 0.00 C ATOM 207 C CYS A 20 1.683 0.046 -4.647 1.00 0.00 C ATOM 208 O CYS A 20 1.533 0.104 -5.870 1.00 0.00 O ATOM 209 CB CYS A 20 2.412 -2.299 -4.181 1.00 0.00 C ATOM 210 SG CYS A 20 4.135 -1.828 -3.760 1.00 0.00 S ATOM 0 H CYS A 20 0.005 -2.418 -4.845 1.00 0.00 H new ATOM 0 HA CYS A 20 1.440 -0.994 -2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.152 -3.208 -3.638 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.361 -2.537 -5.243 1.00 0.00 H new ATOM 215 N SER A 21 2.045 1.045 -3.928 1.00 0.00 N ATOM 216 CA SER A 21 2.497 2.293 -4.445 1.00 0.00 C ATOM 217 C SER A 21 3.742 2.612 -3.636 1.00 0.00 C ATOM 218 O SER A 21 3.729 3.471 -2.739 1.00 0.00 O ATOM 219 CB SER A 21 1.406 3.369 -4.274 1.00 0.00 C ATOM 220 OG SER A 21 1.772 4.614 -4.857 1.00 0.00 O ATOM 0 H SER A 21 2.035 1.017 -2.908 1.00 0.00 H new ATOM 0 HA SER A 21 2.715 2.259 -5.513 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.479 3.017 -4.728 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.206 3.514 -3.212 1.00 0.00 H new ATOM 0 HG SER A 21 1.049 5.262 -4.724 1.00 0.00 H new ATOM 226 N TRP A 22 4.776 1.816 -3.907 1.00 0.00 N ATOM 227 CA TRP A 22 6.018 1.752 -3.176 1.00 0.00 C ATOM 228 C TRP A 22 6.505 3.114 -2.653 1.00 0.00 C ATOM 229 O TRP A 22 6.503 4.122 -3.371 1.00 0.00 O ATOM 230 CB TRP A 22 7.086 1.054 -4.025 1.00 0.00 C ATOM 231 CG TRP A 22 8.294 0.584 -3.258 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.455 -0.639 -2.695 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.491 1.319 -2.953 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.671 -0.721 -2.073 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.323 0.463 -2.208 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.936 2.605 -3.235 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.568 0.855 -1.743 1.00 0.00 C ATOM 238 CZ3 TRP A 22 11.173 2.997 -2.774 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.977 2.125 -2.035 1.00 0.00 C ATOM 0 H TRP A 22 4.757 1.164 -4.691 1.00 0.00 H new ATOM 0 HA TRP A 22 5.828 1.162 -2.279 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.632 0.197 -4.522 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.413 1.739 -4.807 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.727 -1.436 -2.732 1.00 0.00 H new ATOM 0 HE1 TRP A 22 10.031 -1.541 -1.585 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.322 3.286 -3.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 12.191 0.182 -1.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.528 3.995 -2.987 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.942 2.462 -1.687 1.00 0.00 H new ATOM 250 N PRO A 23 6.931 3.139 -1.392 1.00 0.00 N ATOM 251 CA PRO A 23 6.968 1.951 -0.551 1.00 0.00 C ATOM 252 C PRO A 23 5.681 1.705 0.251 1.00 0.00 C ATOM 253 O PRO A 23 5.639 0.807 1.090 1.00 0.00 O ATOM 254 CB PRO A 23 8.148 2.237 0.400 1.00 0.00 C ATOM 255 CG PRO A 23 8.644 3.604 0.027 1.00 0.00 C ATOM 256 CD PRO A 23 7.508 4.272 -0.693 1.00 0.00 C ATOM 0 HA PRO A 23 7.073 1.048 -1.153 1.00 0.00 H new ATOM 0 HB2 PRO A 23 7.828 2.207 1.442 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.934 1.490 0.286 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.932 4.170 0.913 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.526 3.539 -0.610 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.801 4.739 -0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.851 5.049 -1.376 1.00 0.00 H new ATOM 264 N VAL A 24 4.633 2.454 -0.019 1.00 0.00 N ATOM 265 CA VAL A 24 3.425 2.326 0.765 1.00 0.00 C ATOM 266 C VAL A 24 2.291 1.668 -0.012 1.00 0.00 C ATOM 267 O VAL A 24 2.304 1.612 -1.222 1.00 0.00 O ATOM 268 CB VAL A 24 2.941 3.683 1.347 1.00 0.00 C ATOM 269 CG1 VAL A 24 3.964 4.270 2.300 1.00 0.00 C ATOM 270 CG2 VAL A 24 2.612 4.681 0.239 1.00 0.00 C ATOM 0 H VAL A 24 4.593 3.149 -0.765 1.00 0.00 H new ATOM 0 HA VAL A 24 3.695 1.675 1.597 1.00 0.00 H new ATOM 0 HB VAL A 24 2.027 3.485 1.906 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.596 5.219 2.690 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.131 3.578 3.126 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.902 4.435 1.770 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.277 5.619 0.682 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.502 4.862 -0.364 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.822 4.275 -0.393 1.00 0.00 H new ATOM 280 N CYS A 25 1.346 1.130 0.682 1.00 0.00 N ATOM 281 CA CYS A 25 0.201 0.601 0.063 1.00 0.00 C ATOM 282 C CYS A 25 -0.911 1.638 0.063 1.00 0.00 C ATOM 283 O CYS A 25 -1.170 2.300 1.081 1.00 0.00 O ATOM 284 CB CYS A 25 -0.244 -0.584 0.823 1.00 0.00 C ATOM 285 SG CYS A 25 0.977 -1.930 0.952 1.00 0.00 S ATOM 0 H CYS A 25 1.356 1.049 1.699 1.00 0.00 H new ATOM 0 HA CYS A 25 0.435 0.326 -0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.519 -0.268 1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.146 -0.978 0.355 1.00 0.00 H new ATOM 290 N THR A 26 -1.556 1.760 -1.043 1.00 0.00 N ATOM 291 CA THR A 26 -2.639 2.685 -1.232 1.00 0.00 C ATOM 292 C THR A 26 -3.917 1.953 -1.586 1.00 0.00 C ATOM 293 O THR A 26 -3.968 0.761 -1.504 1.00 0.00 O ATOM 294 CB THR A 26 -2.302 3.690 -2.319 1.00 0.00 C ATOM 295 OG1 THR A 26 -1.710 3.017 -3.449 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.385 4.783 -1.796 1.00 0.00 C ATOM 0 H THR A 26 -1.345 1.206 -1.873 1.00 0.00 H new ATOM 0 HA THR A 26 -2.790 3.219 -0.294 1.00 0.00 H new ATOM 0 HB THR A 26 -3.227 4.168 -2.642 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.644 3.640 -4.203 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.163 5.486 -2.599 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.876 5.310 -0.978 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.457 4.338 -1.436 1.00 0.00 H new ATOM 304 N ARG A 27 -4.931 2.661 -1.991 1.00 0.00 N ATOM 305 CA ARG A 27 -6.166 2.092 -2.291 1.00 0.00 C ATOM 306 C ARG A 27 -6.430 2.160 -3.768 1.00 0.00 C ATOM 307 O ARG A 27 -5.769 2.895 -4.519 1.00 0.00 O ATOM 308 CB ARG A 27 -7.251 2.824 -1.533 1.00 0.00 C ATOM 309 CG ARG A 27 -7.402 2.426 -0.074 1.00 0.00 C ATOM 310 CD ARG A 27 -7.754 3.630 0.784 1.00 0.00 C ATOM 311 NE ARG A 27 -8.791 4.483 0.185 1.00 0.00 N ATOM 312 CZ ARG A 27 -8.609 5.777 -0.150 1.00 0.00 C ATOM 313 NH1 ARG A 27 -7.459 6.385 0.123 1.00 0.00 N ATOM 314 NH2 ARG A 27 -9.574 6.446 -0.767 1.00 0.00 N ATOM 0 H ARG A 27 -4.898 3.673 -2.117 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.159 1.044 -1.993 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.048 3.894 -1.582 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.202 2.657 -2.039 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.179 1.667 0.021 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.474 1.979 0.283 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.095 3.285 1.760 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.856 4.224 0.952 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.707 4.070 0.012 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.709 5.873 0.588 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.326 7.364 -0.132 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.455 5.982 -0.989 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.435 7.424 -1.020 1.00 0.00 H new ATOM 328 N ASN A 28 -7.379 1.406 -4.153 1.00 0.00 N ATOM 329 CA ASN A 28 -7.855 1.339 -5.523 1.00 0.00 C ATOM 330 C ASN A 28 -9.360 1.142 -5.529 1.00 0.00 C ATOM 331 O ASN A 28 -9.864 0.077 -5.176 1.00 0.00 O ATOM 332 CB ASN A 28 -7.134 0.257 -6.410 1.00 0.00 C ATOM 333 CG ASN A 28 -7.335 -1.226 -6.017 1.00 0.00 C ATOM 334 OD1 ASN A 28 -7.431 -2.093 -6.893 1.00 0.00 O ATOM 335 ND2 ASN A 28 -7.309 -1.546 -4.741 1.00 0.00 N ATOM 0 H ASN A 28 -7.882 0.785 -3.520 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.601 2.292 -5.988 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.472 0.383 -7.438 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.065 0.468 -6.398 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.369 -2.525 -4.459 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.229 -0.816 -4.034 1.00 0.00 H new ATOM 342 N GLY A 29 -10.074 2.201 -5.846 1.00 0.00 N ATOM 343 CA GLY A 29 -11.521 2.149 -5.902 1.00 0.00 C ATOM 344 C GLY A 29 -12.151 2.006 -4.525 1.00 0.00 C ATOM 345 O GLY A 29 -13.209 1.384 -4.377 1.00 0.00 O ATOM 0 H GLY A 29 -9.675 3.113 -6.070 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -11.896 3.055 -6.378 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.828 1.311 -6.527 1.00 0.00 H new ATOM 349 N LEU A 30 -11.535 2.601 -3.529 1.00 0.00 N ATOM 350 CA LEU A 30 -12.007 2.460 -2.171 1.00 0.00 C ATOM 351 C LEU A 30 -12.208 3.786 -1.480 1.00 0.00 C ATOM 352 O LEU A 30 -11.492 4.752 -1.754 1.00 0.00 O ATOM 353 CB LEU A 30 -11.073 1.568 -1.352 1.00 0.00 C ATOM 354 CG LEU A 30 -11.193 0.081 -1.625 1.00 0.00 C ATOM 355 CD1 LEU A 30 -10.017 -0.664 -1.032 1.00 0.00 C ATOM 356 CD2 LEU A 30 -12.485 -0.463 -1.035 1.00 0.00 C ATOM 0 H LEU A 30 -10.707 3.187 -3.634 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.984 1.982 -2.236 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.045 1.874 -1.544 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.266 1.743 -0.294 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.201 -0.066 -2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.120 -1.729 -1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -9.092 -0.296 -1.476 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.991 -0.503 0.046 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -12.557 -1.531 -1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -12.491 -0.298 0.042 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -13.335 0.050 -1.485 1.00 0.00 H new ATOM 368 N PRO A 31 -13.202 3.849 -0.582 1.00 0.00 N ATOM 369 CA PRO A 31 -13.479 5.035 0.232 1.00 0.00 C ATOM 370 C PRO A 31 -12.290 5.380 1.106 1.00 0.00 C ATOM 371 O PRO A 31 -11.519 4.489 1.513 1.00 0.00 O ATOM 372 CB PRO A 31 -14.669 4.622 1.111 1.00 0.00 C ATOM 373 CG PRO A 31 -15.258 3.422 0.456 1.00 0.00 C ATOM 374 CD PRO A 31 -14.146 2.754 -0.298 1.00 0.00 C ATOM 0 HA PRO A 31 -13.684 5.913 -0.380 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -14.345 4.394 2.126 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -15.400 5.427 1.183 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -15.684 2.746 1.198 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -16.066 3.706 -0.218 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -13.679 1.967 0.294 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -14.508 2.290 -1.216 1.00 0.00 H new ATOM 382 N VAL A 32 -12.109 6.640 1.362 1.00 0.00 N ATOM 383 CA VAL A 32 -11.015 7.076 2.163 1.00 0.00 C ATOM 384 C VAL A 32 -11.318 6.937 3.634 1.00 0.00 C ATOM 385 O VAL A 32 -12.249 7.533 4.175 1.00 0.00 O ATOM 386 CB VAL A 32 -10.493 8.490 1.790 1.00 0.00 C ATOM 387 CG1 VAL A 32 -11.571 9.559 1.873 1.00 0.00 C ATOM 388 CG2 VAL A 32 -9.286 8.865 2.627 1.00 0.00 C ATOM 0 H VAL A 32 -12.714 7.388 1.022 1.00 0.00 H new ATOM 0 HA VAL A 32 -10.186 6.405 1.937 1.00 0.00 H new ATOM 0 HB VAL A 32 -10.186 8.441 0.745 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -11.147 10.526 1.601 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -12.381 9.313 1.187 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -11.959 9.606 2.891 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -8.942 9.860 2.344 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.560 8.862 3.682 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.487 8.143 2.457 1.00 0.00 H new ATOM 398 N THR A 33 -10.565 6.101 4.237 1.00 0.00 N ATOM 399 CA THR A 33 -10.664 5.783 5.643 1.00 0.00 C ATOM 400 C THR A 33 -9.624 6.559 6.468 1.00 0.00 C ATOM 401 O THR A 33 -9.074 6.041 7.443 1.00 0.00 O ATOM 402 CB THR A 33 -10.407 4.289 5.786 1.00 0.00 C ATOM 403 OG1 THR A 33 -9.231 3.958 5.025 1.00 0.00 O ATOM 404 CG2 THR A 33 -11.585 3.492 5.266 1.00 0.00 C ATOM 0 H THR A 33 -9.824 5.586 3.761 1.00 0.00 H new ATOM 0 HA THR A 33 -11.651 6.060 6.013 1.00 0.00 H new ATOM 0 HB THR A 33 -10.266 4.044 6.839 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.048 2.999 5.106 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.381 2.427 5.377 1.00 0.00 H new ATOM 0 HG22 THR A 33 -12.479 3.752 5.833 1.00 0.00 H new ATOM 0 HG23 THR A 33 -11.744 3.723 4.213 1.00 0.00 H new TER 412 THR A 33