USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 242 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 Set 1.1: A 24 ASN :FLIP amide:sc= -1.58 F(o=-2.4,f=-1.3) USER MOD Set 1.2: A 31 LYS NZ :NH3+ -130:sc= 0.235 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.576) USER MOD Single : A 15 ASN : amide:sc=-0.00745 K(o=-0.0074,f=-1) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0286) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.399 -3.088 -0.397 1.00 4.15 N ATOM 2 CA ALA A 1 2.991 -3.291 -1.714 1.00 13.03 C ATOM 3 C ALA A 1 1.965 -3.060 -2.819 1.00 15.33 C ATOM 4 O ALA A 1 1.180 -3.949 -3.145 1.00 71.01 O ATOM 5 CB ALA A 1 3.576 -4.692 -1.820 1.00 54.21 C ATOM 0 H1 ALA A 1 3.118 -3.251 0.336 1.00 4.15 H new ATOM 0 H2 ALA A 1 2.044 -2.113 -0.322 1.00 4.15 H new ATOM 0 H3 ALA A 1 1.612 -3.754 -0.264 1.00 4.15 H new ATOM 0 HA ALA A 1 3.793 -2.563 -1.840 1.00 13.03 H new ATOM 0 HB1 ALA A 1 4.014 -4.829 -2.808 1.00 54.21 H new ATOM 0 HB2 ALA A 1 4.346 -4.823 -1.060 1.00 54.21 H new ATOM 0 HB3 ALA A 1 2.787 -5.428 -1.668 1.00 54.21 H new ATOM 11 N GLU A 2 1.980 -1.859 -3.390 1.00 12.31 N ATOM 12 CA GLU A 2 1.048 -1.511 -4.457 1.00 64.24 C ATOM 13 C GLU A 2 1.784 -1.325 -5.782 1.00 4.31 C ATOM 14 O GLU A 2 3.014 -1.287 -5.821 1.00 50.23 O ATOM 15 CB GLU A 2 0.285 -0.234 -4.102 1.00 62.52 C ATOM 16 CG GLU A 2 1.177 0.889 -3.599 1.00 62.11 C ATOM 17 CD GLU A 2 1.408 0.824 -2.102 1.00 54.44 C ATOM 18 OE1 GLU A 2 0.933 -0.144 -1.470 1.00 41.33 O ATOM 19 OE2 GLU A 2 2.063 1.740 -1.562 1.00 2.44 O1- ATOM 0 H GLU A 2 2.626 -1.112 -3.132 1.00 12.31 H new ATOM 0 HA GLU A 2 0.338 -2.331 -4.566 1.00 64.24 H new ATOM 0 HB2 GLU A 2 -0.258 0.111 -4.982 1.00 62.52 H new ATOM 0 HB3 GLU A 2 -0.458 -0.465 -3.339 1.00 62.52 H new ATOM 0 HG2 GLU A 2 2.137 0.844 -4.113 1.00 62.11 H new ATOM 0 HG3 GLU A 2 0.725 1.848 -3.852 1.00 62.11 H new ATOM 26 N CYS A 3 1.022 -1.212 -6.864 1.00 61.23 N ATOM 27 CA CYS A 3 1.599 -1.030 -8.190 1.00 22.43 C ATOM 28 C CYS A 3 1.097 0.261 -8.831 1.00 63.23 C ATOM 29 O CYS A 3 0.223 0.937 -8.288 1.00 44.34 O ATOM 30 CB CYS A 3 1.257 -2.223 -9.085 1.00 2.21 C ATOM 31 SG CYS A 3 -0.510 -2.664 -9.092 1.00 13.44 S ATOM 0 H CYS A 3 0.003 -1.243 -6.849 1.00 61.23 H new ATOM 0 HA CYS A 3 2.682 -0.963 -8.081 1.00 22.43 H new ATOM 0 HB2 CYS A 3 1.569 -1.999 -10.105 1.00 2.21 H new ATOM 0 HB3 CYS A 3 1.835 -3.087 -8.757 1.00 2.21 H new ATOM 36 N LYS A 4 1.656 0.596 -9.989 1.00 33.14 N ATOM 37 CA LYS A 4 1.265 1.804 -10.706 1.00 53.23 C ATOM 38 C LYS A 4 0.298 1.476 -11.838 1.00 25.51 C ATOM 39 O LYS A 4 0.160 0.319 -12.234 1.00 45.22 O ATOM 40 CB LYS A 4 2.501 2.512 -11.265 1.00 43.13 C ATOM 41 CG LYS A 4 3.528 2.873 -10.205 1.00 3.24 C ATOM 42 CD LYS A 4 3.293 4.270 -9.655 1.00 63.21 C ATOM 43 CE LYS A 4 2.475 4.234 -8.373 1.00 34.12 C ATOM 44 NZ LYS A 4 3.340 4.079 -7.169 1.00 21.42 N1+ ATOM 0 H LYS A 4 2.381 0.048 -10.451 1.00 33.14 H new ATOM 0 HA LYS A 4 0.761 2.467 -10.003 1.00 53.23 H new ATOM 0 HB2 LYS A 4 2.971 1.870 -12.010 1.00 43.13 H new ATOM 0 HB3 LYS A 4 2.187 3.421 -11.779 1.00 43.13 H new ATOM 0 HG2 LYS A 4 3.483 2.148 -9.392 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.529 2.812 -10.631 1.00 3.24 H new ATOM 0 HD2 LYS A 4 4.251 4.753 -9.463 1.00 63.21 H new ATOM 0 HD3 LYS A 4 2.776 4.874 -10.401 1.00 63.21 H new ATOM 0 HE2 LYS A 4 1.893 5.152 -8.287 1.00 34.12 H new ATOM 0 HE3 LYS A 4 1.764 3.409 -8.418 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 2.746 4.059 -6.315 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 3.876 3.191 -7.239 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 4.002 4.879 -7.112 1.00 21.42 H new ATOM 58 N GLY A 5 -0.371 2.503 -12.356 1.00 3.21 N ATOM 59 CA GLY A 5 -1.316 2.302 -13.439 1.00 61.54 C ATOM 60 C GLY A 5 -0.850 2.930 -14.738 1.00 65.43 C ATOM 61 O GLY A 5 0.300 3.352 -14.855 1.00 52.03 O ATOM 0 H GLY A 5 -0.275 3.470 -12.045 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.469 1.233 -13.590 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.280 2.726 -13.159 1.00 61.54 H new ATOM 65 N PHE A 6 -1.747 2.993 -15.717 1.00 62.22 N ATOM 66 CA PHE A 6 -1.421 3.572 -17.016 1.00 61.31 C ATOM 67 C PHE A 6 -1.444 5.095 -16.953 1.00 73.20 C ATOM 68 O PHE A 6 -2.243 5.685 -16.226 1.00 75.54 O ATOM 69 CB PHE A 6 -2.405 3.078 -18.079 1.00 31.24 C ATOM 70 CG PHE A 6 -2.227 3.742 -19.414 1.00 54.34 C ATOM 71 CD1 PHE A 6 -1.355 3.217 -20.354 1.00 34.44 C ATOM 72 CD2 PHE A 6 -2.933 4.893 -19.730 1.00 21.12 C ATOM 73 CE1 PHE A 6 -1.190 3.827 -21.583 1.00 53.11 C ATOM 74 CE2 PHE A 6 -2.771 5.507 -20.957 1.00 15.33 C ATOM 75 CZ PHE A 6 -1.899 4.973 -21.886 1.00 32.40 C ATOM 0 H PHE A 6 -2.704 2.651 -15.636 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.415 3.253 -17.287 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.288 2.001 -18.199 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.423 3.251 -17.729 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -0.798 2.321 -20.124 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -3.617 5.314 -19.009 1.00 21.12 H new ATOM 0 HE1 PHE A 6 -0.507 3.408 -22.307 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -3.326 6.404 -21.190 1.00 15.33 H new ATOM 0 HZ PHE A 6 -1.772 5.450 -22.846 1.00 32.40 H new ATOM 85 N GLY A 7 -0.562 5.728 -17.720 1.00 64.33 N ATOM 86 CA GLY A 7 -0.497 7.178 -17.737 1.00 23.01 C ATOM 87 C GLY A 7 0.206 7.740 -16.518 1.00 63.15 C ATOM 88 O GLY A 7 0.169 8.946 -16.273 1.00 11.01 O ATOM 0 H GLY A 7 0.109 5.262 -18.331 1.00 64.33 H new ATOM 0 HA2 GLY A 7 0.025 7.505 -18.637 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.507 7.584 -17.789 1.00 23.01 H new ATOM 92 N LYS A 8 0.847 6.866 -15.750 1.00 63.32 N ATOM 93 CA LYS A 8 1.562 7.281 -14.549 1.00 62.34 C ATOM 94 C LYS A 8 3.064 7.342 -14.804 1.00 2.34 C ATOM 95 O LYS A 8 3.574 6.700 -15.721 1.00 55.00 O ATOM 96 CB LYS A 8 1.267 6.318 -13.397 1.00 70.13 C ATOM 97 CG LYS A 8 -0.207 6.227 -13.041 1.00 33.03 C ATOM 98 CD LYS A 8 -0.671 7.452 -12.272 1.00 71.23 C ATOM 99 CE LYS A 8 -1.308 8.480 -13.193 1.00 4.43 C ATOM 100 NZ LYS A 8 -2.751 8.201 -13.424 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.886 5.864 -15.938 1.00 63.32 H new ATOM 0 HA LYS A 8 1.217 8.279 -14.277 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.630 5.325 -13.663 1.00 70.13 H new ATOM 0 HB3 LYS A 8 1.826 6.636 -12.517 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.797 6.123 -13.952 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.383 5.333 -12.443 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -1.388 7.153 -11.508 1.00 71.23 H new ATOM 0 HD3 LYS A 8 0.177 7.901 -11.755 1.00 71.23 H new ATOM 0 HE2 LYS A 8 -1.195 9.474 -12.760 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -0.782 8.487 -14.148 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -3.148 8.925 -14.057 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -2.858 7.263 -13.861 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -3.258 8.220 -12.516 1.00 40.52 H new ATOM 114 N SER A 9 3.768 8.117 -13.985 1.00 71.51 N ATOM 115 CA SER A 9 5.212 8.264 -14.123 1.00 10.03 C ATOM 116 C SER A 9 5.947 7.250 -13.252 1.00 73.23 C ATOM 117 O SER A 9 5.625 7.075 -12.076 1.00 53.44 O ATOM 118 CB SER A 9 5.641 9.684 -13.746 1.00 64.14 C ATOM 119 OG SER A 9 5.620 9.866 -12.341 1.00 12.22 O ATOM 0 H SER A 9 3.361 8.653 -13.218 1.00 71.51 H new ATOM 0 HA SER A 9 5.473 8.079 -15.165 1.00 10.03 H new ATOM 0 HB2 SER A 9 6.644 9.877 -14.126 1.00 64.14 H new ATOM 0 HB3 SER A 9 4.976 10.406 -14.220 1.00 64.14 H new ATOM 0 HG SER A 9 5.900 10.780 -12.125 1.00 12.22 H new ATOM 125 N CYS A 10 6.935 6.584 -13.837 1.00 12.14 N ATOM 126 CA CYS A 10 7.717 5.586 -13.117 1.00 42.33 C ATOM 127 C CYS A 10 9.152 5.540 -13.635 1.00 22.01 C ATOM 128 O CYS A 10 9.474 6.149 -14.656 1.00 13.30 O ATOM 129 CB CYS A 10 7.071 4.205 -13.252 1.00 33.13 C ATOM 130 SG CYS A 10 7.230 3.469 -14.910 1.00 13.45 S ATOM 0 H CYS A 10 7.214 6.717 -14.809 1.00 12.14 H new ATOM 0 HA CYS A 10 7.738 5.869 -12.065 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.522 3.532 -12.523 1.00 33.13 H new ATOM 0 HB3 CYS A 10 6.013 4.284 -13.001 1.00 33.13 H new ATOM 135 N VAL A 11 10.010 4.814 -12.925 1.00 51.10 N ATOM 136 CA VAL A 11 11.409 4.687 -13.314 1.00 2.34 C ATOM 137 C VAL A 11 11.667 3.358 -14.013 1.00 74.32 C ATOM 138 O VAL A 11 11.241 2.296 -13.559 1.00 54.34 O ATOM 139 CB VAL A 11 12.342 4.803 -12.094 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.798 4.685 -12.522 1.00 1.23 C ATOM 141 CG2 VAL A 11 12.099 6.111 -11.359 1.00 11.40 C ATOM 0 H VAL A 11 9.760 4.305 -12.077 1.00 51.10 H new ATOM 0 HA VAL A 11 11.621 5.503 -14.004 1.00 2.34 H new ATOM 0 HB VAL A 11 12.121 3.983 -11.411 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.442 4.769 -11.647 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.960 3.719 -13.000 1.00 1.23 H new ATOM 0 HG13 VAL A 11 14.036 5.482 -13.226 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.767 6.175 -10.500 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.291 6.947 -12.031 1.00 11.40 H new ATOM 0 HG23 VAL A 11 11.065 6.150 -11.018 1.00 11.40 H new ATOM 151 N PRO A 12 12.382 3.414 -15.146 1.00 12.45 N ATOM 152 CA PRO A 12 12.714 2.223 -15.934 1.00 74.11 C ATOM 153 C PRO A 12 13.723 1.324 -15.227 1.00 14.25 C ATOM 154 O PRO A 12 14.760 1.789 -14.757 1.00 33.30 O ATOM 155 CB PRO A 12 13.320 2.801 -17.215 1.00 41.03 C ATOM 156 CG PRO A 12 13.849 4.136 -16.815 1.00 13.22 C ATOM 157 CD PRO A 12 12.921 4.646 -15.747 1.00 33.30 C ATOM 0 HA PRO A 12 11.842 1.593 -16.106 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.113 2.161 -17.602 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.571 2.891 -18.002 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.869 4.055 -16.440 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.876 4.816 -17.666 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.449 5.254 -15.012 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.130 5.268 -16.166 1.00 33.30 H new ATOM 165 N GLY A 13 13.410 0.034 -15.156 1.00 24.02 N ATOM 166 CA GLY A 13 14.300 -0.911 -14.505 1.00 15.11 C ATOM 167 C GLY A 13 13.746 -1.416 -13.188 1.00 54.33 C ATOM 168 O GLY A 13 14.158 -2.467 -12.696 1.00 21.42 O ATOM 0 H GLY A 13 12.556 -0.374 -15.537 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.476 -1.757 -15.170 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.265 -0.436 -14.331 1.00 15.11 H new ATOM 172 N LYS A 14 12.809 -0.669 -12.616 1.00 21.14 N ATOM 173 CA LYS A 14 12.196 -1.047 -11.348 1.00 72.23 C ATOM 174 C LYS A 14 10.947 -1.890 -11.578 1.00 25.33 C ATOM 175 O LYS A 14 10.565 -2.153 -12.718 1.00 41.32 O ATOM 176 CB LYS A 14 11.839 0.202 -10.539 1.00 51.30 C ATOM 177 CG LYS A 14 13.019 0.802 -9.794 1.00 11.21 C ATOM 178 CD LYS A 14 12.648 2.117 -9.128 1.00 71.14 C ATOM 179 CE LYS A 14 13.869 2.997 -8.915 1.00 53.22 C ATOM 180 NZ LYS A 14 13.494 4.368 -8.471 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.457 0.203 -13.011 1.00 21.14 H new ATOM 0 HA LYS A 14 12.917 -1.642 -10.787 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.424 0.953 -11.211 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.058 -0.051 -9.822 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.371 0.098 -9.040 1.00 11.21 H new ATOM 0 HG3 LYS A 14 13.844 0.964 -10.488 1.00 11.21 H new ATOM 0 HD2 LYS A 14 11.920 2.645 -9.744 1.00 71.14 H new ATOM 0 HD3 LYS A 14 12.170 1.918 -8.169 1.00 71.14 H new ATOM 0 HE2 LYS A 14 14.521 2.540 -8.171 1.00 53.22 H new ATOM 0 HE3 LYS A 14 14.438 3.059 -9.842 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 14.254 5.033 -8.720 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 12.613 4.657 -8.942 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 13.353 4.373 -7.441 1.00 42.43 H new ATOM 194 N ASN A 15 10.314 -2.312 -10.487 1.00 2.13 N ATOM 195 CA ASN A 15 9.107 -3.126 -10.571 1.00 41.14 C ATOM 196 C ASN A 15 7.958 -2.476 -9.806 1.00 31.31 C ATOM 197 O ASN A 15 7.574 -2.939 -8.733 1.00 24.33 O ATOM 198 CB ASN A 15 9.373 -4.528 -10.019 1.00 22.22 C ATOM 199 CG ASN A 15 10.466 -5.252 -10.781 1.00 23.11 C ATOM 200 OD1 ASN A 15 10.742 -4.937 -11.940 1.00 74.41 O ATOM 201 ND2 ASN A 15 11.094 -6.226 -10.133 1.00 43.51 N ATOM 0 H ASN A 15 10.617 -2.104 -9.536 1.00 2.13 H new ATOM 0 HA ASN A 15 8.823 -3.204 -11.621 1.00 41.14 H new ATOM 0 HB2 ASN A 15 9.654 -4.454 -8.968 1.00 22.22 H new ATOM 0 HB3 ASN A 15 8.454 -5.113 -10.063 1.00 22.22 H new ATOM 0 HD21 ASN A 15 11.839 -6.748 -10.595 1.00 43.51 H new ATOM 0 HD22 ASN A 15 10.832 -6.452 -9.174 1.00 43.51 H new ATOM 208 N GLU A 16 7.415 -1.400 -10.367 1.00 31.14 N ATOM 209 CA GLU A 16 6.310 -0.686 -9.737 1.00 33.22 C ATOM 210 C GLU A 16 5.030 -0.835 -10.553 1.00 2.53 C ATOM 211 O GLU A 16 3.942 -1.001 -10.000 1.00 24.31 O ATOM 212 CB GLU A 16 6.656 0.796 -9.577 1.00 54.43 C ATOM 213 CG GLU A 16 7.923 1.042 -8.775 1.00 35.22 C ATOM 214 CD GLU A 16 7.905 2.373 -8.048 1.00 54.12 C ATOM 215 OE1 GLU A 16 7.939 3.419 -8.729 1.00 21.10 O1- ATOM 216 OE2 GLU A 16 7.857 2.368 -6.801 1.00 61.02 O ATOM 0 H GLU A 16 7.722 -1.004 -11.255 1.00 31.14 H new ATOM 0 HA GLU A 16 6.145 -1.122 -8.752 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.769 1.243 -10.565 1.00 54.43 H new ATOM 0 HB3 GLU A 16 5.824 1.304 -9.090 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.051 0.238 -8.050 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.784 1.009 -9.443 1.00 35.22 H new ATOM 223 N CYS A 17 5.167 -0.774 -11.874 1.00 22.13 N ATOM 224 CA CYS A 17 4.023 -0.900 -12.769 1.00 65.30 C ATOM 225 C CYS A 17 3.218 -2.157 -12.447 1.00 52.41 C ATOM 226 O CYS A 17 3.762 -3.151 -11.965 1.00 25.35 O ATOM 227 CB CYS A 17 4.490 -0.939 -14.225 1.00 73.32 C ATOM 228 SG CYS A 17 4.907 0.694 -14.916 1.00 31.12 S ATOM 0 H CYS A 17 6.060 -0.638 -12.348 1.00 22.13 H new ATOM 0 HA CYS A 17 3.381 -0.031 -12.624 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.364 -1.586 -14.298 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.707 -1.390 -14.835 1.00 73.32 H new ATOM 233 N CYS A 18 1.918 -2.105 -12.719 1.00 1.10 N ATOM 234 CA CYS A 18 1.037 -3.237 -12.460 1.00 24.32 C ATOM 235 C CYS A 18 1.303 -4.370 -13.446 1.00 74.24 C ATOM 236 O CYS A 18 2.175 -4.266 -14.307 1.00 50.02 O ATOM 237 CB CYS A 18 -0.427 -2.801 -12.549 1.00 4.33 C ATOM 238 SG CYS A 18 -1.259 -2.651 -10.936 1.00 62.41 S ATOM 0 H CYS A 18 1.452 -1.291 -13.119 1.00 1.10 H new ATOM 0 HA CYS A 18 1.240 -3.601 -11.453 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.478 -1.841 -13.063 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -0.972 -3.519 -13.161 1.00 4.33 H new ATOM 243 N SER A 19 0.543 -5.454 -13.313 1.00 52.22 N ATOM 244 CA SER A 19 0.699 -6.609 -14.189 1.00 35.43 C ATOM 245 C SER A 19 0.107 -6.328 -15.568 1.00 3.11 C ATOM 246 O SER A 19 -0.991 -5.786 -15.685 1.00 4.44 O ATOM 247 CB SER A 19 0.026 -7.837 -13.573 1.00 63.32 C ATOM 248 OG SER A 19 0.868 -8.974 -13.656 1.00 13.21 O ATOM 0 H SER A 19 -0.186 -5.556 -12.607 1.00 52.22 H new ATOM 0 HA SER A 19 1.765 -6.807 -14.303 1.00 35.43 H new ATOM 0 HB2 SER A 19 -0.219 -7.637 -12.530 1.00 63.32 H new ATOM 0 HB3 SER A 19 -0.914 -8.038 -14.088 1.00 63.32 H new ATOM 0 HG SER A 19 0.416 -9.745 -13.254 1.00 13.21 H new ATOM 254 N GLY A 20 0.845 -6.702 -16.608 1.00 63.03 N ATOM 255 CA GLY A 20 0.378 -6.484 -17.965 1.00 1.04 C ATOM 256 C GLY A 20 0.943 -5.217 -18.575 1.00 23.32 C ATOM 257 O GLY A 20 0.953 -5.058 -19.797 1.00 54.53 O ATOM 0 H GLY A 20 1.758 -7.152 -16.536 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.657 -7.337 -18.584 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.711 -6.431 -17.967 1.00 1.04 H new ATOM 261 N TYR A 21 1.415 -4.312 -17.725 1.00 2.43 N ATOM 262 CA TYR A 21 1.980 -3.049 -18.187 1.00 63.12 C ATOM 263 C TYR A 21 3.498 -3.145 -18.309 1.00 34.51 C ATOM 264 O TYR A 21 4.106 -4.122 -17.875 1.00 50.42 O ATOM 265 CB TYR A 21 1.604 -1.917 -17.230 1.00 24.11 C ATOM 266 CG TYR A 21 0.115 -1.664 -17.145 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.619 -1.339 -18.279 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.556 -1.752 -15.932 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.979 -1.106 -18.206 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.915 -1.523 -15.850 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.623 -1.200 -16.990 1.00 31.10 C ATOM 272 OH TYR A 21 -3.978 -0.971 -16.912 1.00 64.51 O ATOM 0 H TYR A 21 1.418 -4.429 -16.712 1.00 2.43 H new ATOM 0 HA TYR A 21 1.567 -2.834 -19.172 1.00 63.12 H new ATOM 0 HB2 TYR A 21 1.981 -2.154 -16.235 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.102 -1.002 -17.550 1.00 24.11 H new ATOM 0 HD1 TYR A 21 -0.118 -1.267 -19.233 1.00 13.52 H new ATOM 0 HD2 TYR A 21 -0.005 -2.004 -15.038 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.535 -0.852 -19.096 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.421 -1.596 -14.899 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.275 -1.079 -15.984 1.00 64.51 H new ATOM 282 N ALA A 22 4.103 -2.121 -18.902 1.00 74.33 N ATOM 283 CA ALA A 22 5.549 -2.087 -19.079 1.00 10.41 C ATOM 284 C ALA A 22 6.091 -0.672 -18.904 1.00 43.31 C ATOM 285 O ALA A 22 5.624 0.266 -19.552 1.00 4.42 O ATOM 286 CB ALA A 22 5.927 -2.633 -20.448 1.00 64.02 C ATOM 0 H ALA A 22 3.614 -1.304 -19.268 1.00 74.33 H new ATOM 0 HA ALA A 22 5.998 -2.718 -18.312 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.010 -2.601 -20.566 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.582 -3.663 -20.537 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.460 -2.026 -21.223 1.00 64.02 H new ATOM 292 N CYS A 23 7.077 -0.526 -18.026 1.00 60.50 N ATOM 293 CA CYS A 23 7.681 0.775 -17.765 1.00 72.21 C ATOM 294 C CYS A 23 8.492 1.249 -18.968 1.00 53.41 C ATOM 295 O CYS A 23 9.643 0.855 -19.147 1.00 72.41 O ATOM 296 CB CYS A 23 8.578 0.705 -16.527 1.00 23.42 C ATOM 297 SG CYS A 23 8.733 2.284 -15.632 1.00 21.13 S ATOM 0 H CYS A 23 7.475 -1.292 -17.483 1.00 60.50 H new ATOM 0 HA CYS A 23 6.879 1.491 -17.584 1.00 72.21 H new ATOM 0 HB2 CYS A 23 8.182 -0.049 -15.847 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.571 0.372 -16.829 1.00 23.42 H new ATOM 302 N ASN A 24 7.882 2.100 -19.787 1.00 74.20 N ATOM 303 CA ASN A 24 8.547 2.628 -20.974 1.00 11.20 C ATOM 304 C ASN A 24 9.594 3.669 -20.591 1.00 54.44 C ATOM 305 O ASN A 24 9.261 4.807 -20.260 1.00 54.43 O ATOM 306 CB ASN A 24 7.521 3.246 -21.926 1.00 4.14 C ATOM 307 CG ASN A 24 7.940 3.132 -23.379 1.00 45.30 C ATOM 308 OD1 ASN A 24 7.708 4.192 -24.146 1.00 72.20 O flip ATOM 309 ND2 ASN A 24 8.466 2.105 -23.807 1.00 52.45 N flip ATOM 0 H ASN A 24 6.929 2.439 -19.651 1.00 74.20 H new ATOM 0 HA ASN A 24 9.048 1.802 -21.478 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.558 2.753 -21.788 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.380 4.297 -21.672 1.00 4.14 H new ATOM 0 HD21 ASN A 24 8.625 1.315 -23.182 1.00 52.45 H new ATOM 0 HD22 ASN A 24 8.743 2.044 -24.787 1.00 52.45 H new ATOM 316 N SER A 25 10.862 3.271 -20.640 1.00 22.34 N ATOM 317 CA SER A 25 11.958 4.168 -20.297 1.00 71.40 C ATOM 318 C SER A 25 11.964 5.393 -21.206 1.00 32.32 C ATOM 319 O SER A 25 12.529 6.432 -20.863 1.00 53.43 O ATOM 320 CB SER A 25 13.297 3.435 -20.402 1.00 53.44 C ATOM 321 OG SER A 25 13.770 3.426 -21.738 1.00 75.14 O ATOM 0 H SER A 25 11.155 2.333 -20.914 1.00 22.34 H new ATOM 0 HA SER A 25 11.813 4.501 -19.269 1.00 71.40 H new ATOM 0 HB2 SER A 25 14.031 3.917 -19.756 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.184 2.411 -20.046 1.00 53.44 H new ATOM 0 HG SER A 25 14.628 2.953 -21.778 1.00 75.14 H new ATOM 327 N ARG A 26 11.328 5.264 -22.366 1.00 42.44 N ATOM 328 CA ARG A 26 11.260 6.359 -23.326 1.00 31.44 C ATOM 329 C ARG A 26 10.758 7.637 -22.659 1.00 13.21 C ATOM 330 O ARG A 26 11.444 8.659 -22.658 1.00 72.04 O ATOM 331 CB ARG A 26 10.344 5.986 -24.492 1.00 33.04 C ATOM 332 CG ARG A 26 10.701 6.684 -25.795 1.00 25.03 C ATOM 333 CD ARG A 26 10.015 8.036 -25.911 1.00 65.03 C ATOM 334 NE ARG A 26 8.621 7.907 -26.324 1.00 61.15 N ATOM 335 CZ ARG A 26 7.717 8.869 -26.170 1.00 53.50 C ATOM 336 NH1 ARG A 26 8.061 10.023 -25.616 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 6.467 8.677 -26.571 1.00 53.32 N ATOM 0 H ARG A 26 10.853 4.412 -22.664 1.00 42.44 H new ATOM 0 HA ARG A 26 12.266 6.539 -23.706 1.00 31.44 H new ATOM 0 HB2 ARG A 26 10.385 4.907 -24.644 1.00 33.04 H new ATOM 0 HB3 ARG A 26 9.315 6.232 -24.228 1.00 33.04 H new ATOM 0 HG2 ARG A 26 11.781 6.817 -25.853 1.00 25.03 H new ATOM 0 HG3 ARG A 26 10.412 6.055 -26.637 1.00 25.03 H new ATOM 0 HD2 ARG A 26 10.063 8.551 -24.951 1.00 65.03 H new ATOM 0 HD3 ARG A 26 10.551 8.654 -26.631 1.00 65.03 H new ATOM 0 HE ARG A 26 8.325 7.031 -26.754 1.00 61.15 H new ATOM 0 HH11 ARG A 26 9.021 10.174 -25.307 1.00 22.15 H new ATOM 0 HH12 ARG A 26 7.366 10.760 -25.499 1.00 22.15 H new ATOM 0 HH21 ARG A 26 6.199 7.790 -26.998 1.00 53.32 H new ATOM 0 HH22 ARG A 26 5.774 9.416 -26.452 1.00 53.32 H new ATOM 351 N ASP A 27 9.558 7.569 -22.092 1.00 25.21 N ATOM 352 CA ASP A 27 8.964 8.720 -21.421 1.00 72.01 C ATOM 353 C ASP A 27 8.873 8.484 -19.917 1.00 23.25 C ATOM 354 O ASP A 27 8.205 9.229 -19.200 1.00 32.34 O ATOM 355 CB ASP A 27 7.573 9.007 -21.990 1.00 50.12 C ATOM 356 CG ASP A 27 7.200 10.473 -21.893 1.00 42.31 C ATOM 357 OD1 ASP A 27 7.922 11.309 -22.476 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.185 10.785 -21.236 1.00 22.53 O ATOM 0 H ASP A 27 8.978 6.730 -22.084 1.00 25.21 H new ATOM 0 HA ASP A 27 9.605 9.584 -21.597 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.539 8.695 -23.034 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.834 8.411 -21.454 1.00 50.12 H new ATOM 363 N LYS A 28 9.549 7.442 -19.445 1.00 42.14 N ATOM 364 CA LYS A 28 9.546 7.107 -18.026 1.00 52.15 C ATOM 365 C LYS A 28 8.121 7.023 -17.490 1.00 40.13 C ATOM 366 O LYS A 28 7.757 7.734 -16.553 1.00 34.23 O ATOM 367 CB LYS A 28 10.339 8.149 -17.233 1.00 72.24 C ATOM 368 CG LYS A 28 11.841 7.920 -17.260 1.00 75.25 C ATOM 369 CD LYS A 28 12.607 9.228 -17.146 1.00 51.14 C ATOM 370 CE LYS A 28 14.109 8.992 -17.111 1.00 0.20 C ATOM 371 NZ LYS A 28 14.549 8.415 -15.810 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.106 6.815 -20.025 1.00 42.14 H new ATOM 0 HA LYS A 28 10.019 6.132 -17.908 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.124 9.139 -17.634 1.00 72.24 H new ATOM 0 HB3 LYS A 28 9.997 8.143 -16.198 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.124 7.259 -16.441 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.116 7.416 -18.186 1.00 75.25 H new ATOM 0 HD2 LYS A 28 12.358 9.872 -17.990 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.299 9.754 -16.242 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.390 8.319 -17.921 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.629 9.934 -17.285 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 15.587 8.348 -15.793 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 14.229 9.027 -15.033 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 14.139 7.466 -15.694 1.00 44.45 H new ATOM 385 N TRP A 29 7.320 6.149 -18.088 1.00 40.04 N ATOM 386 CA TRP A 29 5.934 5.971 -17.669 1.00 31.55 C ATOM 387 C TRP A 29 5.489 4.525 -17.861 1.00 40.33 C ATOM 388 O TRP A 29 6.302 3.649 -18.157 1.00 14.02 O ATOM 389 CB TRP A 29 5.017 6.909 -18.456 1.00 25.22 C ATOM 390 CG TRP A 29 4.818 6.490 -19.880 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.787 6.111 -20.765 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.575 6.409 -20.585 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.221 5.798 -21.978 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.864 5.973 -21.892 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.245 6.661 -20.237 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.872 5.785 -22.851 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.261 6.474 -21.190 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.578 6.039 -22.484 1.00 52.44 C ATOM 0 H TRP A 29 7.606 5.552 -18.864 1.00 40.04 H new ATOM 0 HA TRP A 29 5.867 6.214 -16.609 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.047 6.957 -17.960 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.436 7.915 -18.436 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.843 6.064 -20.544 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.728 5.486 -22.807 1.00 12.54 H new ATOM 0 HE3 TRP A 29 1.991 6.996 -19.242 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.115 5.451 -23.849 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.230 6.667 -20.933 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.786 5.902 -23.205 1.00 52.44 H new ATOM 409 N CYS A 30 4.194 4.282 -17.694 1.00 72.23 N ATOM 410 CA CYS A 30 3.639 2.943 -17.848 1.00 23.41 C ATOM 411 C CYS A 30 2.801 2.845 -19.120 1.00 52.25 C ATOM 412 O CYS A 30 2.233 3.836 -19.581 1.00 22.34 O ATOM 413 CB CYS A 30 2.786 2.577 -16.633 1.00 43.01 C ATOM 414 SG CYS A 30 3.742 2.335 -15.100 1.00 23.52 S ATOM 0 H CYS A 30 3.508 4.997 -17.451 1.00 72.23 H new ATOM 0 HA CYS A 30 4.469 2.240 -17.925 1.00 23.41 H new ATOM 0 HB2 CYS A 30 2.049 3.364 -16.469 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.233 1.663 -16.852 1.00 43.01 H new ATOM 419 N LYS A 31 2.727 1.643 -19.682 1.00 1.32 N ATOM 420 CA LYS A 31 1.957 1.414 -20.899 1.00 43.32 C ATOM 421 C LYS A 31 1.536 -0.048 -21.009 1.00 52.55 C ATOM 422 O LYS A 31 2.073 -0.913 -20.315 1.00 42.30 O ATOM 423 CB LYS A 31 2.776 1.814 -22.128 1.00 45.32 C ATOM 424 CG LYS A 31 4.169 1.209 -22.153 1.00 1.54 C ATOM 425 CD LYS A 31 4.731 1.161 -23.565 1.00 50.43 C ATOM 426 CE LYS A 31 4.859 2.554 -24.161 1.00 11.43 C ATOM 427 NZ LYS A 31 5.626 2.542 -25.438 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.191 0.812 -19.314 1.00 1.32 H new ATOM 0 HA LYS A 31 1.059 2.030 -20.853 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.240 1.509 -23.027 1.00 45.32 H new ATOM 0 HB3 LYS A 31 2.860 2.900 -22.161 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.832 1.794 -21.516 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.137 0.201 -21.739 1.00 1.54 H new ATOM 0 HD2 LYS A 31 5.708 0.678 -23.553 1.00 50.43 H new ATOM 0 HD3 LYS A 31 4.083 0.552 -24.195 1.00 50.43 H new ATOM 0 HE2 LYS A 31 3.866 2.966 -24.338 1.00 11.43 H new ATOM 0 HE3 LYS A 31 5.354 3.211 -23.446 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 6.370 3.268 -25.403 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 6.061 1.607 -25.573 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 4.983 2.743 -26.231 1.00 64.43 H new ATOM 441 N VAL A 32 0.574 -0.319 -21.884 1.00 33.44 N ATOM 442 CA VAL A 32 0.084 -1.677 -22.087 1.00 33.42 C ATOM 443 C VAL A 32 1.090 -2.514 -22.870 1.00 4.24 C ATOM 444 O VAL A 32 1.484 -2.152 -23.980 1.00 3.11 O ATOM 445 CB VAL A 32 -1.263 -1.682 -22.834 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.796 -3.101 -22.965 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.269 -0.790 -22.122 1.00 2.35 C ATOM 0 H VAL A 32 0.118 0.385 -22.465 1.00 33.44 H new ATOM 0 HA VAL A 32 -0.056 -2.114 -21.098 1.00 33.42 H new ATOM 0 HB VAL A 32 -1.104 -1.285 -23.837 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.748 -3.085 -23.495 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -1.082 -3.708 -23.521 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -1.941 -3.528 -21.973 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.215 -0.805 -22.663 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.425 -1.156 -21.107 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -1.888 0.231 -22.085 1.00 2.35 H new ATOM 457 N LEU A 33 1.501 -3.634 -22.286 1.00 44.22 N ATOM 458 CA LEU A 33 2.461 -4.524 -22.930 1.00 42.51 C ATOM 459 C LEU A 33 2.010 -4.881 -24.343 1.00 75.04 C ATOM 460 O LEU A 33 0.845 -5.212 -24.568 1.00 31.41 O ATOM 461 CB LEU A 33 2.641 -5.797 -22.101 1.00 4.12 C ATOM 462 CG LEU A 33 3.590 -5.693 -20.908 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.306 -6.797 -19.901 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.039 -5.751 -21.372 1.00 13.31 C ATOM 0 H LEU A 33 1.185 -3.947 -21.368 1.00 44.22 H new ATOM 0 HA LEU A 33 3.416 -4.003 -22.995 1.00 42.51 H new ATOM 0 HB2 LEU A 33 1.663 -6.110 -21.735 1.00 4.12 H new ATOM 0 HB3 LEU A 33 3.003 -6.587 -22.759 1.00 4.12 H new ATOM 0 HG LEU A 33 3.424 -4.733 -20.419 1.00 75.23 H new ATOM 0 HD11 LEU A 33 3.992 -6.706 -19.059 1.00 43.54 H new ATOM 0 HD12 LEU A 33 2.280 -6.709 -19.544 1.00 43.54 H new ATOM 0 HD13 LEU A 33 3.443 -7.768 -20.377 1.00 43.54 H new ATOM 0 HD21 LEU A 33 5.701 -5.676 -20.509 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.219 -6.695 -21.886 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.236 -4.924 -22.054 1.00 13.31 H new ATOM 476 N LEU A 34 2.939 -4.816 -25.290 1.00 63.50 N ATOM 477 CA LEU A 34 2.638 -5.136 -26.681 1.00 71.51 C ATOM 478 C LEU A 34 3.013 -6.580 -27.001 1.00 14.14 C ATOM 479 O LEU A 34 2.242 -7.308 -27.624 1.00 4.25 O ATOM 480 CB LEU A 34 3.385 -4.184 -27.616 1.00 61.35 C ATOM 481 CG LEU A 34 2.996 -2.708 -27.522 1.00 63.31 C ATOM 482 CD1 LEU A 34 4.093 -1.828 -28.100 1.00 5.34 C ATOM 483 CD2 LEU A 34 1.677 -2.457 -28.238 1.00 3.04 C ATOM 0 H LEU A 34 3.907 -4.545 -25.120 1.00 63.50 H new ATOM 0 HA LEU A 34 1.565 -5.017 -26.832 1.00 71.51 H new ATOM 0 HB2 LEU A 34 4.452 -4.271 -27.414 1.00 61.35 H new ATOM 0 HB3 LEU A 34 3.227 -4.516 -28.642 1.00 61.35 H new ATOM 0 HG LEU A 34 2.870 -2.453 -26.470 1.00 63.31 H new ATOM 0 HD11 LEU A 34 3.798 -0.781 -28.024 1.00 5.34 H new ATOM 0 HD12 LEU A 34 5.017 -1.986 -27.544 1.00 5.34 H new ATOM 0 HD13 LEU A 34 4.252 -2.085 -29.147 1.00 5.34 H new ATOM 0 HD21 LEU A 34 1.416 -1.402 -28.161 1.00 3.04 H new ATOM 0 HD22 LEU A 34 1.776 -2.730 -29.289 1.00 3.04 H new ATOM 0 HD23 LEU A 34 0.893 -3.059 -27.778 1.00 3.04 H new TER 495 LEU A 34