USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 248 hydrogens (2 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 Set 1.1: A 23 SER OG : rot -179:sc= 0.126 USER MOD Set 1.2: A 26 HIS : no HD1:sc= 0.252 K(o=0.54,f=-0.39) USER MOD Set 1.3: A 30 LYS NZ :NH3+ 138:sc= 0.167 (180deg=0) USER MOD Set 2.1: A 3 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0475) USER MOD Set 2.2: A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.0221 X(o=-0.022,f=-0.48) USER MOD Single : A 18 SER OG : rot 35:sc= 0.168 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 24.309 5.756 -0.917 1.00 0.00 N ATOM 2 CA GLU A 1 24.029 4.322 -0.722 1.00 0.00 C ATOM 3 C GLU A 1 22.616 3.986 -1.198 1.00 0.00 C ATOM 4 O GLU A 1 21.638 4.523 -0.674 1.00 0.00 O ATOM 5 CB GLU A 1 24.252 3.921 0.746 1.00 0.00 C ATOM 6 CG GLU A 1 24.095 2.411 0.991 1.00 0.00 C ATOM 7 CD GLU A 1 25.076 1.579 0.164 1.00 0.00 C ATOM 8 OE1 GLU A 1 24.611 0.935 -0.802 1.00 0.00 O ATOM 9 OE2 GLU A 1 26.277 1.597 0.514 1.00 0.00 O ATOM 0 H1 GLU A 1 25.273 5.969 -0.589 1.00 0.00 H new ATOM 0 H2 GLU A 1 24.227 5.992 -1.927 1.00 0.00 H new ATOM 0 H3 GLU A 1 23.625 6.320 -0.373 1.00 0.00 H new ATOM 0 HA GLU A 1 24.726 3.740 -1.326 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.251 4.231 1.053 1.00 0.00 H new ATOM 0 HB3 GLU A 1 23.544 4.460 1.375 1.00 0.00 H new ATOM 0 HG2 GLU A 1 24.247 2.200 2.050 1.00 0.00 H new ATOM 0 HG3 GLU A 1 23.075 2.111 0.749 1.00 0.00 H new ATOM 18 N CYS A 2 22.534 3.083 -2.185 1.00 0.00 N ATOM 19 CA CYS A 2 21.293 2.558 -2.731 1.00 0.00 C ATOM 20 C CYS A 2 21.344 1.030 -2.843 1.00 0.00 C ATOM 21 O CYS A 2 22.416 0.432 -2.961 1.00 0.00 O ATOM 22 CB CYS A 2 20.985 3.241 -4.071 1.00 0.00 C ATOM 23 SG CYS A 2 22.050 2.795 -5.470 1.00 0.00 S ATOM 0 H CYS A 2 23.362 2.691 -2.634 1.00 0.00 H new ATOM 0 HA CYS A 2 20.473 2.786 -2.050 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.954 3.013 -4.341 1.00 0.00 H new ATOM 0 HB3 CYS A 2 21.046 4.320 -3.926 1.00 0.00 H new ATOM 28 N LYS A 3 20.158 0.411 -2.796 1.00 0.00 N ATOM 29 CA LYS A 3 19.962 -1.031 -2.802 1.00 0.00 C ATOM 30 C LYS A 3 19.762 -1.519 -4.240 1.00 0.00 C ATOM 31 O LYS A 3 18.798 -1.134 -4.901 1.00 0.00 O ATOM 32 CB LYS A 3 18.755 -1.376 -1.913 1.00 0.00 C ATOM 33 CG LYS A 3 18.927 -1.000 -0.431 1.00 0.00 C ATOM 34 CD LYS A 3 20.081 -1.723 0.271 1.00 0.00 C ATOM 35 CE LYS A 3 20.151 -1.290 1.736 1.00 0.00 C ATOM 36 NZ LYS A 3 21.271 -1.944 2.433 1.00 0.00 N ATOM 0 H LYS A 3 19.279 0.927 -2.751 1.00 0.00 H new ATOM 0 HA LYS A 3 20.841 -1.535 -2.400 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.874 -0.867 -2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.562 -2.446 -1.983 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.088 0.075 -0.357 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.000 -1.220 0.098 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.938 -2.802 0.208 1.00 0.00 H new ATOM 0 HD3 LYS A 3 21.022 -1.496 -0.230 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.267 -0.208 1.793 1.00 0.00 H new ATOM 0 HE3 LYS A 3 19.214 -1.537 2.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 21.345 -1.568 3.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 21.104 -2.970 2.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 22.156 -1.757 1.920 1.00 0.00 H new ATOM 50 N GLY A 4 20.686 -2.365 -4.721 1.00 0.00 N ATOM 51 CA GLY A 4 20.687 -2.890 -6.080 1.00 0.00 C ATOM 52 C GLY A 4 19.582 -3.922 -6.317 1.00 0.00 C ATOM 53 O GLY A 4 18.836 -4.280 -5.407 1.00 0.00 O ATOM 0 H GLY A 4 21.466 -2.705 -4.158 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.565 -2.066 -6.783 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.655 -3.346 -6.288 1.00 0.00 H new ATOM 57 N PHE A 5 19.487 -4.389 -7.567 1.00 0.00 N ATOM 58 CA PHE A 5 18.501 -5.325 -8.053 1.00 0.00 C ATOM 59 C PHE A 5 18.614 -6.667 -7.321 1.00 0.00 C ATOM 60 O PHE A 5 19.642 -7.341 -7.398 1.00 0.00 O ATOM 61 CB PHE A 5 18.756 -5.454 -9.559 1.00 0.00 C ATOM 62 CG PHE A 5 17.839 -6.368 -10.336 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.546 -6.681 -9.871 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.295 -6.894 -11.559 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.721 -7.532 -10.616 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.468 -7.740 -12.308 1.00 0.00 C ATOM 67 CZ PHE A 5 16.188 -8.056 -11.829 1.00 0.00 C ATOM 0 H PHE A 5 20.138 -4.100 -8.297 1.00 0.00 H new ATOM 0 HA PHE A 5 17.483 -4.982 -7.867 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.694 -4.459 -9.999 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.779 -5.802 -9.700 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.192 -6.264 -8.940 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.282 -6.645 -11.920 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.733 -7.783 -10.259 1.00 0.00 H new ATOM 0 HE2 PHE A 5 17.813 -8.146 -13.247 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.553 -8.713 -12.404 1.00 0.00 H new ATOM 77 N GLY A 6 17.543 -7.028 -6.602 1.00 0.00 N ATOM 78 CA GLY A 6 17.449 -8.240 -5.807 1.00 0.00 C ATOM 79 C GLY A 6 18.113 -8.085 -4.437 1.00 0.00 C ATOM 80 O GLY A 6 18.721 -9.039 -3.953 1.00 0.00 O ATOM 0 H GLY A 6 16.696 -6.461 -6.562 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.400 -8.504 -5.673 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.919 -9.063 -6.346 1.00 0.00 H new ATOM 84 N LYS A 7 17.971 -6.903 -3.816 1.00 0.00 N ATOM 85 CA LYS A 7 18.459 -6.599 -2.475 1.00 0.00 C ATOM 86 C LYS A 7 17.334 -5.965 -1.655 1.00 0.00 C ATOM 87 O LYS A 7 16.623 -5.083 -2.141 1.00 0.00 O ATOM 88 CB LYS A 7 19.690 -5.688 -2.565 1.00 0.00 C ATOM 89 CG LYS A 7 20.409 -5.546 -1.217 1.00 0.00 C ATOM 90 CD LYS A 7 21.643 -4.653 -1.371 1.00 0.00 C ATOM 91 CE LYS A 7 22.350 -4.483 -0.026 1.00 0.00 C ATOM 92 NZ LYS A 7 23.475 -3.539 -0.127 1.00 0.00 N ATOM 0 H LYS A 7 17.497 -6.112 -4.253 1.00 0.00 H new ATOM 0 HA LYS A 7 18.765 -7.515 -1.969 1.00 0.00 H new ATOM 0 HB2 LYS A 7 20.384 -6.090 -3.304 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.385 -4.703 -2.917 1.00 0.00 H new ATOM 0 HG2 LYS A 7 19.731 -5.119 -0.478 1.00 0.00 H new ATOM 0 HG3 LYS A 7 20.705 -6.528 -0.848 1.00 0.00 H new ATOM 0 HD2 LYS A 7 22.328 -5.091 -2.096 1.00 0.00 H new ATOM 0 HD3 LYS A 7 21.348 -3.678 -1.760 1.00 0.00 H new ATOM 0 HE2 LYS A 7 21.638 -4.125 0.718 1.00 0.00 H new ATOM 0 HE3 LYS A 7 22.714 -5.450 0.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 23.934 -3.445 0.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 24.165 -3.894 -0.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 23.122 -2.610 -0.434 1.00 0.00 H new ATOM 106 N SER A 8 17.186 -6.442 -0.411 1.00 0.00 N ATOM 107 CA SER A 8 16.119 -6.070 0.510 1.00 0.00 C ATOM 108 C SER A 8 16.139 -4.565 0.796 1.00 0.00 C ATOM 109 O SER A 8 17.161 -4.016 1.212 1.00 0.00 O ATOM 110 CB SER A 8 16.253 -6.890 1.798 1.00 0.00 C ATOM 111 OG SER A 8 15.162 -6.632 2.657 1.00 0.00 O ATOM 0 H SER A 8 17.833 -7.121 -0.010 1.00 0.00 H new ATOM 0 HA SER A 8 15.155 -6.293 0.052 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.293 -7.953 1.559 1.00 0.00 H new ATOM 0 HB3 SER A 8 17.188 -6.641 2.301 1.00 0.00 H new ATOM 0 HG SER A 8 15.257 -7.162 3.475 1.00 0.00 H new ATOM 117 N CYS A 9 14.997 -3.917 0.538 1.00 0.00 N ATOM 118 CA CYS A 9 14.824 -2.473 0.639 1.00 0.00 C ATOM 119 C CYS A 9 14.410 -2.022 2.045 1.00 0.00 C ATOM 120 O CYS A 9 14.056 -2.826 2.909 1.00 0.00 O ATOM 121 CB CYS A 9 13.763 -2.027 -0.373 1.00 0.00 C ATOM 122 SG CYS A 9 12.061 -2.470 0.077 1.00 0.00 S ATOM 0 H CYS A 9 14.148 -4.401 0.246 1.00 0.00 H new ATOM 0 HA CYS A 9 15.787 -2.010 0.425 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.824 -0.945 -0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 9 13.996 -2.468 -1.342 1.00 0.00 H new ATOM 127 N VAL A 10 14.384 -0.694 2.207 1.00 0.00 N ATOM 128 CA VAL A 10 13.582 0.010 3.198 1.00 0.00 C ATOM 129 C VAL A 10 12.124 -0.029 2.711 1.00 0.00 C ATOM 130 O VAL A 10 11.890 0.348 1.560 1.00 0.00 O ATOM 131 CB VAL A 10 14.086 1.466 3.318 1.00 0.00 C ATOM 132 CG1 VAL A 10 13.088 2.387 4.041 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.423 1.489 4.071 1.00 0.00 C ATOM 0 H VAL A 10 14.941 -0.065 1.630 1.00 0.00 H new ATOM 0 HA VAL A 10 13.658 -0.454 4.182 1.00 0.00 H new ATOM 0 HB VAL A 10 14.205 1.844 2.303 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.497 3.396 4.095 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.147 2.406 3.492 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.912 2.013 5.049 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.776 2.517 4.154 1.00 0.00 H new ATOM 0 HG22 VAL A 10 15.286 1.070 5.068 1.00 0.00 H new ATOM 0 HG23 VAL A 10 16.158 0.896 3.526 1.00 0.00 H new ATOM 143 N PRO A 11 11.148 -0.445 3.548 1.00 0.00 N ATOM 144 CA PRO A 11 9.732 -0.449 3.200 1.00 0.00 C ATOM 145 C PRO A 11 9.216 0.991 3.059 1.00 0.00 C ATOM 146 O PRO A 11 8.837 1.641 4.034 1.00 0.00 O ATOM 147 CB PRO A 11 9.029 -1.242 4.306 1.00 0.00 C ATOM 148 CG PRO A 11 9.939 -1.055 5.518 1.00 0.00 C ATOM 149 CD PRO A 11 11.333 -0.951 4.901 1.00 0.00 C ATOM 0 HA PRO A 11 9.536 -0.918 2.236 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.025 -0.861 4.496 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.926 -2.294 4.041 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.680 -0.158 6.080 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.867 -1.895 6.208 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.966 -0.281 5.483 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.825 -1.923 4.888 1.00 0.00 H new ATOM 157 N GLY A 12 9.241 1.472 1.812 1.00 0.00 N ATOM 158 CA GLY A 12 8.909 2.833 1.423 1.00 0.00 C ATOM 159 C GLY A 12 9.398 3.183 0.011 1.00 0.00 C ATOM 160 O GLY A 12 9.037 4.250 -0.482 1.00 0.00 O ATOM 0 H GLY A 12 9.506 0.892 1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.828 2.967 1.472 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.349 3.528 2.138 1.00 0.00 H new ATOM 164 N LYS A 13 10.214 2.315 -0.622 1.00 0.00 N ATOM 165 CA LYS A 13 10.913 2.539 -1.887 1.00 0.00 C ATOM 166 C LYS A 13 11.892 3.719 -1.761 1.00 0.00 C ATOM 167 O LYS A 13 12.144 4.435 -2.731 1.00 0.00 O ATOM 168 CB LYS A 13 9.917 2.696 -3.061 1.00 0.00 C ATOM 169 CG LYS A 13 8.883 1.563 -3.187 1.00 0.00 C ATOM 170 CD LYS A 13 7.789 1.941 -4.192 1.00 0.00 C ATOM 171 CE LYS A 13 6.800 0.787 -4.362 1.00 0.00 C ATOM 172 NZ LYS A 13 5.687 1.152 -5.252 1.00 0.00 N ATOM 0 H LYS A 13 10.408 1.391 -0.236 1.00 0.00 H new ATOM 0 HA LYS A 13 11.511 1.658 -2.119 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.387 3.641 -2.945 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.481 2.759 -3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.377 0.646 -3.507 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.436 1.361 -2.214 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.263 2.832 -3.849 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.239 2.187 -5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.320 -0.081 -4.767 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.407 0.498 -3.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.037 0.345 -5.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.176 1.965 -4.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.060 1.404 -6.189 1.00 0.00 H new ATOM 186 N ASN A 14 12.431 3.912 -0.547 1.00 0.00 N ATOM 187 CA ASN A 14 13.266 5.049 -0.183 1.00 0.00 C ATOM 188 C ASN A 14 14.722 4.876 -0.636 1.00 0.00 C ATOM 189 O ASN A 14 15.428 5.878 -0.740 1.00 0.00 O ATOM 190 CB ASN A 14 13.200 5.309 1.337 1.00 0.00 C ATOM 191 CG ASN A 14 11.797 5.652 1.856 1.00 0.00 C ATOM 192 OD1 ASN A 14 10.924 6.079 1.103 1.00 0.00 O ATOM 193 ND2 ASN A 14 11.580 5.487 3.165 1.00 0.00 N ATOM 0 H ASN A 14 12.289 3.259 0.224 1.00 0.00 H new ATOM 0 HA ASN A 14 12.868 5.916 -0.709 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.563 4.425 1.862 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.877 6.127 1.584 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.670 5.717 3.564 1.00 0.00 H new ATOM 0 HD22 ASN A 14 12.324 5.131 3.764 1.00 0.00 H new ATOM 200 N GLU A 15 15.172 3.630 -0.876 1.00 0.00 N ATOM 201 CA GLU A 15 16.591 3.297 -1.017 1.00 0.00 C ATOM 202 C GLU A 15 16.951 2.595 -2.327 1.00 0.00 C ATOM 203 O GLU A 15 18.122 2.654 -2.686 1.00 0.00 O ATOM 204 CB GLU A 15 17.072 2.471 0.188 1.00 0.00 C ATOM 205 CG GLU A 15 17.069 3.248 1.513 1.00 0.00 C ATOM 206 CD GLU A 15 17.969 4.484 1.483 1.00 0.00 C ATOM 207 OE1 GLU A 15 19.199 4.295 1.351 1.00 0.00 O ATOM 208 OE2 GLU A 15 17.415 5.599 1.599 1.00 0.00 O ATOM 0 H GLU A 15 14.553 2.826 -0.977 1.00 0.00 H new ATOM 0 HA GLU A 15 17.114 4.253 -1.046 1.00 0.00 H new ATOM 0 HB2 GLU A 15 16.436 1.592 0.292 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.082 2.112 -0.009 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.049 3.554 1.746 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.395 2.587 2.316 1.00 0.00 H new ATOM 215 N CYS A 16 16.015 1.948 -3.044 1.00 0.00 N ATOM 216 CA CYS A 16 16.334 1.235 -4.283 1.00 0.00 C ATOM 217 C CYS A 16 16.968 2.173 -5.322 1.00 0.00 C ATOM 218 O CYS A 16 16.496 3.295 -5.514 1.00 0.00 O ATOM 219 CB CYS A 16 15.084 0.560 -4.855 1.00 0.00 C ATOM 220 SG CYS A 16 14.356 -0.733 -3.820 1.00 0.00 S ATOM 0 H CYS A 16 15.030 1.907 -2.781 1.00 0.00 H new ATOM 0 HA CYS A 16 17.065 0.463 -4.043 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.329 1.325 -5.035 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.336 0.127 -5.823 1.00 0.00 H new ATOM 225 N CYS A 17 18.049 1.702 -5.966 1.00 0.00 N ATOM 226 CA CYS A 17 18.848 2.443 -6.946 1.00 0.00 C ATOM 227 C CYS A 17 18.021 2.898 -8.158 1.00 0.00 C ATOM 228 O CYS A 17 16.902 2.434 -8.378 1.00 0.00 O ATOM 229 CB CYS A 17 20.030 1.585 -7.426 1.00 0.00 C ATOM 230 SG CYS A 17 21.238 1.061 -6.179 1.00 0.00 S ATOM 0 H CYS A 17 18.401 0.757 -5.809 1.00 0.00 H new ATOM 0 HA CYS A 17 19.215 3.337 -6.442 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.627 0.691 -7.901 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.561 2.144 -8.197 1.00 0.00 H new ATOM 235 N SER A 18 18.598 3.817 -8.947 1.00 0.00 N ATOM 236 CA SER A 18 17.986 4.397 -10.137 1.00 0.00 C ATOM 237 C SER A 18 17.659 3.325 -11.187 1.00 0.00 C ATOM 238 O SER A 18 18.552 2.676 -11.734 1.00 0.00 O ATOM 239 CB SER A 18 18.882 5.511 -10.699 1.00 0.00 C ATOM 240 OG SER A 18 20.180 5.053 -11.022 1.00 0.00 O ATOM 0 H SER A 18 19.532 4.184 -8.763 1.00 0.00 H new ATOM 0 HA SER A 18 17.033 4.844 -9.855 1.00 0.00 H new ATOM 0 HB2 SER A 18 18.417 5.932 -11.590 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.956 6.316 -9.968 1.00 0.00 H new ATOM 0 HG SER A 18 20.128 4.135 -11.362 1.00 0.00 H new ATOM 246 N GLY A 19 16.354 3.151 -11.440 1.00 0.00 N ATOM 247 CA GLY A 19 15.787 2.206 -12.396 1.00 0.00 C ATOM 248 C GLY A 19 15.174 0.974 -11.723 1.00 0.00 C ATOM 249 O GLY A 19 14.956 -0.027 -12.402 1.00 0.00 O ATOM 0 H GLY A 19 15.637 3.693 -10.958 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.022 2.710 -12.987 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.566 1.886 -13.089 1.00 0.00 H new ATOM 253 N LEU A 20 14.887 1.063 -10.413 1.00 0.00 N ATOM 254 CA LEU A 20 14.325 0.007 -9.576 1.00 0.00 C ATOM 255 C LEU A 20 13.134 0.555 -8.773 1.00 0.00 C ATOM 256 O LEU A 20 12.878 1.760 -8.742 1.00 0.00 O ATOM 257 CB LEU A 20 15.391 -0.546 -8.609 1.00 0.00 C ATOM 258 CG LEU A 20 16.710 -1.038 -9.236 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.699 -1.396 -8.123 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.525 -2.259 -10.143 1.00 0.00 C ATOM 0 H LEU A 20 15.052 1.922 -9.889 1.00 0.00 H new ATOM 0 HA LEU A 20 13.986 -0.802 -10.223 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.629 0.233 -7.885 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.949 -1.374 -8.054 1.00 0.00 H new ATOM 0 HG LEU A 20 17.088 -0.225 -9.855 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.633 -1.744 -8.564 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.893 -0.515 -7.511 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.276 -2.184 -7.500 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.490 -2.557 -10.554 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.107 -3.083 -9.564 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.846 -2.008 -10.958 1.00 0.00 H new ATOM 272 N THR A 21 12.416 -0.363 -8.117 1.00 0.00 N ATOM 273 CA THR A 21 11.273 -0.098 -7.250 1.00 0.00 C ATOM 274 C THR A 21 11.062 -1.320 -6.354 1.00 0.00 C ATOM 275 O THR A 21 11.053 -2.452 -6.842 1.00 0.00 O ATOM 276 CB THR A 21 10.015 0.244 -8.081 1.00 0.00 C ATOM 277 OG1 THR A 21 8.954 0.565 -7.205 1.00 0.00 O ATOM 278 CG2 THR A 21 9.531 -0.857 -9.040 1.00 0.00 C ATOM 0 H THR A 21 12.630 -1.358 -8.182 1.00 0.00 H new ATOM 0 HA THR A 21 11.466 0.773 -6.624 1.00 0.00 H new ATOM 0 HB THR A 21 10.312 1.082 -8.712 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.154 0.784 -7.727 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.644 -0.512 -9.572 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.319 -1.086 -9.758 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.287 -1.754 -8.471 1.00 0.00 H new ATOM 286 N CYS A 22 10.907 -1.096 -5.041 1.00 0.00 N ATOM 287 CA CYS A 22 10.708 -2.186 -4.101 1.00 0.00 C ATOM 288 C CYS A 22 9.297 -2.758 -4.215 1.00 0.00 C ATOM 289 O CYS A 22 8.316 -2.049 -3.992 1.00 0.00 O ATOM 290 CB CYS A 22 11.003 -1.762 -2.664 1.00 0.00 C ATOM 291 SG CYS A 22 11.271 -3.217 -1.626 1.00 0.00 S ATOM 0 H CYS A 22 10.917 -0.169 -4.616 1.00 0.00 H new ATOM 0 HA CYS A 22 11.420 -2.969 -4.364 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.885 -1.122 -2.640 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.172 -1.175 -2.273 1.00 0.00 H new ATOM 296 N SER A 23 9.218 -4.058 -4.527 1.00 0.00 N ATOM 297 CA SER A 23 7.995 -4.841 -4.465 1.00 0.00 C ATOM 298 C SER A 23 7.414 -4.793 -3.051 1.00 0.00 C ATOM 299 O SER A 23 8.137 -4.983 -2.075 1.00 0.00 O ATOM 300 CB SER A 23 8.319 -6.282 -4.860 1.00 0.00 C ATOM 301 OG SER A 23 7.142 -7.055 -4.953 1.00 0.00 O ATOM 0 H SER A 23 10.026 -4.599 -4.836 1.00 0.00 H new ATOM 0 HA SER A 23 7.254 -4.431 -5.151 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.842 -6.292 -5.816 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.991 -6.723 -4.124 1.00 0.00 H new ATOM 0 HG SER A 23 7.374 -7.977 -5.190 1.00 0.00 H new ATOM 307 N ASN A 24 6.106 -4.542 -2.950 1.00 0.00 N ATOM 308 CA ASN A 24 5.370 -4.613 -1.692 1.00 0.00 C ATOM 309 C ASN A 24 5.280 -6.063 -1.189 1.00 0.00 C ATOM 310 O ASN A 24 5.350 -6.292 0.018 1.00 0.00 O ATOM 311 CB ASN A 24 3.975 -4.000 -1.880 1.00 0.00 C ATOM 312 CG ASN A 24 4.049 -2.535 -2.323 1.00 0.00 C ATOM 313 OD1 ASN A 24 3.743 -2.215 -3.470 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.466 -1.644 -1.419 1.00 0.00 N ATOM 0 H ASN A 24 5.526 -4.282 -3.748 1.00 0.00 H new ATOM 0 HA ASN A 24 5.904 -4.041 -0.933 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.422 -4.576 -2.622 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.419 -4.069 -0.945 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.540 -0.658 -1.671 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.711 -1.949 -0.477 1.00 0.00 H new ATOM 321 N LYS A 25 5.121 -7.023 -2.115 1.00 0.00 N ATOM 322 CA LYS A 25 4.990 -8.450 -1.838 1.00 0.00 C ATOM 323 C LYS A 25 6.354 -9.054 -1.473 1.00 0.00 C ATOM 324 O LYS A 25 6.557 -9.444 -0.324 1.00 0.00 O ATOM 325 CB LYS A 25 4.368 -9.163 -3.053 1.00 0.00 C ATOM 326 CG LYS A 25 2.870 -8.856 -3.220 1.00 0.00 C ATOM 327 CD LYS A 25 2.308 -9.554 -4.464 1.00 0.00 C ATOM 328 CE LYS A 25 0.825 -9.214 -4.630 1.00 0.00 C ATOM 329 NZ LYS A 25 0.258 -9.849 -5.830 1.00 0.00 N ATOM 0 H LYS A 25 5.080 -6.811 -3.112 1.00 0.00 H new ATOM 0 HA LYS A 25 4.328 -8.590 -0.983 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.899 -8.862 -3.956 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.504 -10.239 -2.946 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.326 -9.186 -2.335 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.722 -7.779 -3.303 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.863 -9.241 -5.349 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.434 -10.633 -4.374 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.274 -9.542 -3.749 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.704 -8.133 -4.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.748 -9.598 -5.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.768 -9.516 -6.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.352 -10.882 -5.754 1.00 0.00 H new ATOM 343 N HIS A 26 7.266 -9.144 -2.454 1.00 0.00 N ATOM 344 CA HIS A 26 8.575 -9.789 -2.338 1.00 0.00 C ATOM 345 C HIS A 26 9.530 -9.053 -1.385 1.00 0.00 C ATOM 346 O HIS A 26 10.453 -9.675 -0.860 1.00 0.00 O ATOM 347 CB HIS A 26 9.209 -9.929 -3.731 1.00 0.00 C ATOM 348 CG HIS A 26 8.383 -10.752 -4.691 1.00 0.00 C ATOM 349 ND1 HIS A 26 7.232 -10.353 -5.334 1.00 0.00 N ATOM 350 CD2 HIS A 26 8.634 -12.040 -5.083 1.00 0.00 C ATOM 351 CE1 HIS A 26 6.808 -11.380 -6.090 1.00 0.00 C ATOM 352 NE2 HIS A 26 7.631 -12.435 -5.974 1.00 0.00 N ATOM 0 H HIS A 26 7.102 -8.754 -3.382 1.00 0.00 H new ATOM 0 HA HIS A 26 8.409 -10.775 -1.903 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.360 -8.936 -4.154 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.194 -10.385 -3.629 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.466 -12.648 -4.759 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.923 -11.360 -6.709 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.543 -13.338 -6.440 1.00 0.00 H new ATOM 360 N LYS A 27 9.298 -7.749 -1.162 1.00 0.00 N ATOM 361 CA LYS A 27 10.066 -6.868 -0.285 1.00 0.00 C ATOM 362 C LYS A 27 11.561 -6.848 -0.638 1.00 0.00 C ATOM 363 O LYS A 27 12.427 -6.951 0.231 1.00 0.00 O ATOM 364 CB LYS A 27 9.718 -7.176 1.188 1.00 0.00 C ATOM 365 CG LYS A 27 10.097 -6.079 2.203 1.00 0.00 C ATOM 366 CD LYS A 27 9.583 -4.668 1.873 1.00 0.00 C ATOM 367 CE LYS A 27 8.067 -4.619 1.658 1.00 0.00 C ATOM 368 NZ LYS A 27 7.621 -3.260 1.309 1.00 0.00 N ATOM 0 H LYS A 27 8.526 -7.261 -1.616 1.00 0.00 H new ATOM 0 HA LYS A 27 9.774 -5.831 -0.448 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.646 -7.358 1.259 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.218 -8.101 1.475 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.715 -6.366 3.182 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.183 -6.042 2.283 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.852 -3.991 2.684 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.084 -4.305 0.975 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.787 -5.311 0.864 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.558 -4.950 2.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.590 -3.258 1.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.868 -2.605 2.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.090 -2.955 0.432 1.00 0.00 H new ATOM 382 N TRP A 28 11.844 -6.674 -1.938 1.00 0.00 N ATOM 383 CA TRP A 28 13.167 -6.359 -2.461 1.00 0.00 C ATOM 384 C TRP A 28 13.061 -5.479 -3.713 1.00 0.00 C ATOM 385 O TRP A 28 12.005 -5.387 -4.340 1.00 0.00 O ATOM 386 CB TRP A 28 13.986 -7.642 -2.691 1.00 0.00 C ATOM 387 CG TRP A 28 13.645 -8.581 -3.817 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.600 -8.519 -4.674 1.00 0.00 C ATOM 389 CD2 TRP A 28 14.400 -9.763 -4.227 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.663 -9.553 -5.581 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.761 -10.354 -5.357 1.00 0.00 C ATOM 392 CE3 TRP A 28 15.577 -10.386 -3.757 1.00 0.00 C ATOM 393 CZ2 TRP A 28 14.267 -11.498 -5.994 1.00 0.00 C ATOM 394 CZ3 TRP A 28 16.095 -11.532 -4.388 1.00 0.00 C ATOM 395 CH2 TRP A 28 15.444 -12.088 -5.504 1.00 0.00 C ATOM 0 H TRP A 28 11.135 -6.752 -2.667 1.00 0.00 H new ATOM 0 HA TRP A 28 13.712 -5.776 -1.718 1.00 0.00 H new ATOM 0 HB2 TRP A 28 15.024 -7.339 -2.829 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.943 -8.220 -1.768 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.826 -7.766 -4.650 1.00 0.00 H new ATOM 0 HE1 TRP A 28 11.982 -9.707 -6.325 1.00 0.00 H new ATOM 0 HE3 TRP A 28 16.088 -9.976 -2.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 13.759 -11.919 -6.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.999 -11.988 -4.013 1.00 0.00 H new ATOM 0 HH2 TRP A 28 15.848 -12.967 -5.983 1.00 0.00 H new ATOM 406 N CYS A 29 14.171 -4.821 -4.067 1.00 0.00 N ATOM 407 CA CYS A 29 14.274 -3.970 -5.244 1.00 0.00 C ATOM 408 C CYS A 29 14.195 -4.816 -6.516 1.00 0.00 C ATOM 409 O CYS A 29 14.817 -5.874 -6.599 1.00 0.00 O ATOM 410 CB CYS A 29 15.584 -3.186 -5.188 1.00 0.00 C ATOM 411 SG CYS A 29 15.800 -2.168 -3.704 1.00 0.00 S ATOM 0 H CYS A 29 15.036 -4.870 -3.529 1.00 0.00 H new ATOM 0 HA CYS A 29 13.443 -3.264 -5.259 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.414 -3.889 -5.253 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.643 -2.541 -6.065 1.00 0.00 H new ATOM 416 N LYS A 30 13.407 -4.349 -7.491 1.00 0.00 N ATOM 417 CA LYS A 30 13.248 -4.983 -8.796 1.00 0.00 C ATOM 418 C LYS A 30 12.940 -3.946 -9.878 1.00 0.00 C ATOM 419 O LYS A 30 12.378 -2.891 -9.595 1.00 0.00 O ATOM 420 CB LYS A 30 12.206 -6.109 -8.744 1.00 0.00 C ATOM 421 CG LYS A 30 10.811 -5.683 -8.256 1.00 0.00 C ATOM 422 CD LYS A 30 9.797 -6.828 -8.373 1.00 0.00 C ATOM 423 CE LYS A 30 10.176 -8.026 -7.495 1.00 0.00 C ATOM 424 NZ LYS A 30 9.181 -9.103 -7.598 1.00 0.00 N ATOM 0 H LYS A 30 12.851 -3.500 -7.388 1.00 0.00 H new ATOM 0 HA LYS A 30 14.196 -5.448 -9.067 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.110 -6.540 -9.740 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.578 -6.898 -8.090 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.872 -5.355 -7.218 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.466 -4.830 -8.840 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.809 -6.467 -8.087 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.730 -7.148 -9.413 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.154 -8.403 -7.794 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.261 -7.705 -6.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.667 -10.021 -7.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.566 -9.088 -6.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.605 -8.963 -8.453 1.00 0.00 H new ATOM 438 N VAL A 31 13.350 -4.262 -11.113 1.00 0.00 N ATOM 439 CA VAL A 31 13.450 -3.335 -12.237 1.00 0.00 C ATOM 440 C VAL A 31 12.114 -2.648 -12.549 1.00 0.00 C ATOM 441 O VAL A 31 11.165 -3.284 -13.009 1.00 0.00 O ATOM 442 CB VAL A 31 14.056 -4.056 -13.463 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.134 -3.126 -14.684 1.00 0.00 C ATOM 444 CG2 VAL A 31 15.480 -4.563 -13.165 1.00 0.00 C ATOM 0 H VAL A 31 13.632 -5.210 -11.362 1.00 0.00 H new ATOM 0 HA VAL A 31 14.126 -2.527 -11.957 1.00 0.00 H new ATOM 0 HB VAL A 31 13.396 -4.896 -13.680 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.565 -3.667 -15.526 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.133 -2.785 -14.946 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.760 -2.266 -14.447 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.879 -5.065 -14.046 1.00 0.00 H new ATOM 0 HG22 VAL A 31 16.120 -3.719 -12.907 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.450 -5.264 -12.331 1.00 0.00 H new ATOM 454 N LEU A 32 12.088 -1.327 -12.314 1.00 0.00 N ATOM 455 CA LEU A 32 11.055 -0.408 -12.771 1.00 0.00 C ATOM 456 C LEU A 32 11.156 -0.231 -14.287 1.00 0.00 C ATOM 457 O LEU A 32 10.206 -0.513 -15.016 1.00 0.00 O ATOM 458 CB LEU A 32 11.205 0.935 -12.026 1.00 0.00 C ATOM 459 CG LEU A 32 10.229 2.046 -12.465 1.00 0.00 C ATOM 460 CD1 LEU A 32 8.760 1.666 -12.217 1.00 0.00 C ATOM 461 CD2 LEU A 32 10.563 3.340 -11.708 1.00 0.00 C ATOM 0 H LEU A 32 12.819 -0.859 -11.778 1.00 0.00 H new ATOM 0 HA LEU A 32 10.066 -0.810 -12.551 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.070 0.757 -10.959 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.225 1.295 -12.163 1.00 0.00 H new ATOM 0 HG LEU A 32 10.349 2.189 -13.539 1.00 0.00 H new ATOM 0 HD11 LEU A 32 8.113 2.481 -12.543 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.518 0.764 -12.779 1.00 0.00 H new ATOM 0 HD13 LEU A 32 8.606 1.484 -11.153 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.876 4.129 -12.015 1.00 0.00 H new ATOM 0 HD22 LEU A 32 10.465 3.170 -10.636 1.00 0.00 H new ATOM 0 HD23 LEU A 32 11.586 3.641 -11.936 1.00 0.00 H new ATOM 473 N LEU A 33 12.315 0.272 -14.722 1.00 0.00 N ATOM 474 CA LEU A 33 12.599 0.689 -16.089 1.00 0.00 C ATOM 475 C LEU A 33 13.180 -0.488 -16.880 1.00 0.00 C ATOM 476 O LEU A 33 14.380 -0.754 -16.837 1.00 0.00 O ATOM 477 CB LEU A 33 13.551 1.902 -16.082 1.00 0.00 C ATOM 478 CG LEU A 33 13.006 3.167 -15.380 1.00 0.00 C ATOM 479 CD1 LEU A 33 14.062 4.280 -15.450 1.00 0.00 C ATOM 480 CD2 LEU A 33 11.692 3.674 -15.997 1.00 0.00 C ATOM 0 H LEU A 33 13.113 0.403 -14.100 1.00 0.00 H new ATOM 0 HA LEU A 33 11.676 0.997 -16.580 1.00 0.00 H new ATOM 0 HB2 LEU A 33 14.482 1.609 -15.596 1.00 0.00 H new ATOM 0 HB3 LEU A 33 13.796 2.156 -17.113 1.00 0.00 H new ATOM 0 HG LEU A 33 12.793 2.896 -14.346 1.00 0.00 H new ATOM 0 HD11 LEU A 33 13.682 5.174 -14.956 1.00 0.00 H new ATOM 0 HD12 LEU A 33 14.973 3.949 -14.951 1.00 0.00 H new ATOM 0 HD13 LEU A 33 14.282 4.508 -16.493 1.00 0.00 H new ATOM 0 HD21 LEU A 33 11.358 4.564 -15.463 1.00 0.00 H new ATOM 0 HD22 LEU A 33 11.854 3.921 -17.046 1.00 0.00 H new ATOM 0 HD23 LEU A 33 10.931 2.898 -15.920 1.00 0.00 H new HETATM 492 N NH2 A 34 12.320 -1.203 -17.612 1.00 0.00 N TER 495 NH2 A 34