USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 370 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 49 ASN : amide:sc= -3.2! K(o=-7!,f=-1) USER MOD Set 1.2: A 51 ASN : amide:sc= -3.78! K(o=-7!,f=-1) USER MOD Set 2.1: A 6 SER OG : rot 6:sc= 1.16 USER MOD Set 2.2: A 8 LYS NZ :NH3+ -134:sc= -0.0683 (180deg=-0.534) USER MOD Single : A 12 ASN : amide:sc= -0.416 K(o=-0.42,f=-0.95) USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= -1.06 (180deg=-1.45) USER MOD Single : A 19 THR OG1 : rot 0:sc= 0.472! USER MOD Single : A 20 SER OG : rot 180:sc= 0.00115 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 158:sc= -1.55! (180deg=-2.37!) USER MOD Single : A 30 GLN : amide:sc= -10! C(o=-10!,f=-9.7!) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -1.85! K(o=-1.9!,f=-2.5) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -120:sc= -0.016 USER MOD Single : A 58 LYS NZ :NH3+ -174:sc= -0.125 (180deg=-0.194) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.823 -0.492 4.735 1.00 0.00 N ATOM 55 CA TRP A 4 1.459 -0.415 4.139 1.00 0.00 C ATOM 56 C TRP A 4 1.507 0.555 2.959 1.00 0.00 C ATOM 57 O TRP A 4 2.499 1.223 2.744 1.00 0.00 O ATOM 58 CB TRP A 4 0.459 0.091 5.180 1.00 0.00 C ATOM 59 CG TRP A 4 0.499 -0.797 6.381 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.480 -0.792 7.311 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.456 -1.818 6.797 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.189 -1.737 8.278 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.009 -2.397 8.009 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.672 -2.295 6.252 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.705 -3.414 8.657 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.391 -3.320 6.902 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.908 -3.877 8.103 1.00 0.00 C ATOM 0 HA TRP A 4 1.142 -1.403 3.806 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.700 1.115 5.464 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.546 0.105 4.758 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.351 -0.153 7.301 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.776 -1.923 9.091 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.051 -1.872 5.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.332 -3.839 9.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.316 -3.680 6.477 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.464 -4.660 8.597 1.00 0.00 H new ATOM 78 N VAL A 5 0.453 0.637 2.187 1.00 0.00 N ATOM 79 CA VAL A 5 0.450 1.566 1.012 1.00 0.00 C ATOM 80 C VAL A 5 -0.898 2.295 0.947 1.00 0.00 C ATOM 81 O VAL A 5 -1.424 2.729 1.954 1.00 0.00 O ATOM 82 CB VAL A 5 0.674 0.751 -0.269 1.00 0.00 C ATOM 83 CG1 VAL A 5 1.187 1.665 -1.387 1.00 0.00 C ATOM 84 CG2 VAL A 5 1.704 -0.348 0.006 1.00 0.00 C ATOM 0 H VAL A 5 -0.406 0.102 2.318 1.00 0.00 H new ATOM 0 HA VAL A 5 1.247 2.303 1.113 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.269 0.302 -0.581 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.344 1.079 -2.293 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.453 2.447 -1.583 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.129 2.120 -1.082 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.866 -0.930 -0.901 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.644 0.105 0.320 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.335 -1.003 0.796 1.00 0.00 H new ATOM 94 N SER A 6 -1.462 2.439 -0.223 1.00 0.00 N ATOM 95 CA SER A 6 -2.771 3.145 -0.328 1.00 0.00 C ATOM 96 C SER A 6 -3.347 2.949 -1.750 1.00 0.00 C ATOM 97 O SER A 6 -2.590 2.795 -2.686 1.00 0.00 O ATOM 98 CB SER A 6 -2.553 4.639 -0.059 1.00 0.00 C ATOM 99 OG SER A 6 -2.475 4.853 1.345 1.00 0.00 O ATOM 0 H SER A 6 -1.076 2.101 -1.104 1.00 0.00 H new ATOM 0 HA SER A 6 -3.472 2.740 0.401 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.637 4.978 -0.542 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.371 5.221 -0.483 1.00 0.00 H new ATOM 0 HG SER A 6 -2.487 3.990 1.809 1.00 0.00 H new ATOM 105 N PRO A 7 -4.664 2.968 -1.886 1.00 0.00 N ATOM 106 CA PRO A 7 -5.304 2.795 -3.209 1.00 0.00 C ATOM 107 C PRO A 7 -4.780 3.842 -4.207 1.00 0.00 C ATOM 108 O PRO A 7 -4.405 3.520 -5.317 1.00 0.00 O ATOM 109 CB PRO A 7 -6.820 2.983 -2.946 1.00 0.00 C ATOM 110 CG PRO A 7 -6.996 3.296 -1.431 1.00 0.00 C ATOM 111 CD PRO A 7 -5.612 3.158 -0.764 1.00 0.00 C ATOM 0 HA PRO A 7 -5.087 1.822 -3.649 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.217 3.796 -3.554 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.371 2.083 -3.218 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.390 4.303 -1.291 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.710 2.608 -0.978 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.363 4.046 -0.183 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.587 2.311 -0.078 1.00 0.00 H new ATOM 119 N LYS A 8 -4.766 5.090 -3.826 1.00 0.00 N ATOM 120 CA LYS A 8 -4.286 6.151 -4.757 1.00 0.00 C ATOM 121 C LYS A 8 -2.837 5.877 -5.170 1.00 0.00 C ATOM 122 O LYS A 8 -2.405 6.263 -6.237 1.00 0.00 O ATOM 123 CB LYS A 8 -4.366 7.511 -4.059 1.00 0.00 C ATOM 124 CG LYS A 8 -3.731 7.408 -2.672 1.00 0.00 C ATOM 125 CD LYS A 8 -3.585 8.808 -2.071 1.00 0.00 C ATOM 126 CE LYS A 8 -3.104 8.695 -0.623 1.00 0.00 C ATOM 127 NZ LYS A 8 -4.174 8.075 0.210 1.00 0.00 N ATOM 0 H LYS A 8 -5.066 5.421 -2.909 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.914 6.153 -5.648 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.851 8.267 -4.652 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.406 7.827 -3.973 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.347 6.785 -2.024 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.755 6.927 -2.742 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.876 9.394 -2.656 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.540 9.333 -2.108 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.197 8.092 -0.576 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.852 9.682 -0.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.287 8.617 1.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.071 8.080 -0.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.912 7.095 0.438 1.00 0.00 H new ATOM 141 N GLU A 9 -2.083 5.216 -4.336 1.00 0.00 N ATOM 142 CA GLU A 9 -0.662 4.922 -4.686 1.00 0.00 C ATOM 143 C GLU A 9 -0.600 3.655 -5.544 1.00 0.00 C ATOM 144 O GLU A 9 0.309 3.466 -6.328 1.00 0.00 O ATOM 145 CB GLU A 9 0.140 4.710 -3.399 1.00 0.00 C ATOM 146 CG GLU A 9 0.456 6.064 -2.751 1.00 0.00 C ATOM 147 CD GLU A 9 1.625 6.728 -3.483 1.00 0.00 C ATOM 148 OE1 GLU A 9 1.393 7.292 -4.540 1.00 0.00 O ATOM 149 OE2 GLU A 9 2.730 6.663 -2.972 1.00 0.00 O ATOM 0 H GLU A 9 -2.388 4.866 -3.428 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.241 5.757 -5.245 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.427 4.089 -2.705 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.065 4.178 -3.620 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.422 6.709 -2.788 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.705 5.925 -1.699 1.00 0.00 H new ATOM 156 N LEU A 10 -1.561 2.783 -5.400 1.00 0.00 N ATOM 157 CA LEU A 10 -1.561 1.527 -6.204 1.00 0.00 C ATOM 158 C LEU A 10 -2.160 1.805 -7.585 1.00 0.00 C ATOM 159 O LEU A 10 -1.972 1.046 -8.515 1.00 0.00 O ATOM 160 CB LEU A 10 -2.402 0.466 -5.482 1.00 0.00 C ATOM 161 CG LEU A 10 -1.769 0.123 -4.120 1.00 0.00 C ATOM 162 CD1 LEU A 10 -2.825 -0.513 -3.209 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.611 -0.866 -4.306 1.00 0.00 C ATOM 0 H LEU A 10 -2.348 2.886 -4.759 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.539 1.166 -6.321 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.418 0.833 -5.337 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.472 -0.432 -6.095 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.391 1.041 -3.669 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.376 -0.755 -2.246 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.647 0.187 -3.060 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.204 -1.424 -3.672 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.173 -1.100 -3.336 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.984 -1.781 -4.765 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.148 -0.421 -4.949 1.00 0.00 H new ATOM 175 N ALA A 11 -2.886 2.882 -7.717 1.00 0.00 N ATOM 176 CA ALA A 11 -3.504 3.229 -9.032 1.00 0.00 C ATOM 177 C ALA A 11 -2.424 3.521 -10.088 1.00 0.00 C ATOM 178 O ALA A 11 -2.627 4.338 -10.963 1.00 0.00 O ATOM 179 CB ALA A 11 -4.385 4.467 -8.861 1.00 0.00 C ATOM 0 H ALA A 11 -3.080 3.543 -6.964 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.100 2.381 -9.370 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.839 4.725 -9.818 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.168 4.258 -8.132 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.777 5.301 -8.511 1.00 0.00 H new ATOM 185 N ASN A 12 -1.276 2.884 -10.024 1.00 0.00 N ATOM 186 CA ASN A 12 -0.209 3.170 -11.037 1.00 0.00 C ATOM 187 C ASN A 12 0.601 1.906 -11.351 1.00 0.00 C ATOM 188 O ASN A 12 1.394 1.892 -12.271 1.00 0.00 O ATOM 189 CB ASN A 12 0.729 4.246 -10.488 1.00 0.00 C ATOM 190 CG ASN A 12 1.747 4.632 -11.565 1.00 0.00 C ATOM 191 OD1 ASN A 12 2.806 4.044 -11.654 1.00 0.00 O ATOM 192 ND2 ASN A 12 1.467 5.602 -12.390 1.00 0.00 N ATOM 0 H ASN A 12 -1.034 2.185 -9.321 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.684 3.515 -11.955 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.156 5.122 -10.183 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.244 3.877 -9.601 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.138 5.868 -13.111 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.577 6.095 -12.314 1.00 0.00 H new ATOM 199 N LEU A 13 0.415 0.839 -10.618 1.00 0.00 N ATOM 200 CA LEU A 13 1.191 -0.400 -10.926 1.00 0.00 C ATOM 201 C LEU A 13 0.531 -1.092 -12.136 1.00 0.00 C ATOM 202 O LEU A 13 -0.668 -0.998 -12.289 1.00 0.00 O ATOM 203 CB LEU A 13 1.162 -1.345 -9.713 1.00 0.00 C ATOM 204 CG LEU A 13 1.559 -0.594 -8.433 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.811 -1.607 -7.313 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.839 0.218 -8.671 1.00 0.00 C ATOM 0 H LEU A 13 -0.230 0.771 -9.831 1.00 0.00 H new ATOM 0 HA LEU A 13 2.227 -0.149 -11.152 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.164 -1.768 -9.598 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.844 -2.179 -9.878 1.00 0.00 H new ATOM 0 HG LEU A 13 0.752 0.083 -8.153 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.093 -1.079 -6.402 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.903 -2.183 -7.132 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.616 -2.281 -7.606 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.110 0.746 -7.757 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.649 -0.454 -8.956 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.669 0.940 -9.470 1.00 0.00 H new ATOM 218 N PRO A 14 1.304 -1.761 -12.976 1.00 0.00 N ATOM 219 CA PRO A 14 0.734 -2.439 -14.160 1.00 0.00 C ATOM 220 C PRO A 14 -0.315 -3.480 -13.734 1.00 0.00 C ATOM 221 O PRO A 14 -1.485 -3.360 -14.043 1.00 0.00 O ATOM 222 CB PRO A 14 1.941 -3.113 -14.856 1.00 0.00 C ATOM 223 CG PRO A 14 3.189 -2.872 -13.960 1.00 0.00 C ATOM 224 CD PRO A 14 2.772 -1.900 -12.835 1.00 0.00 C ATOM 0 HA PRO A 14 0.221 -1.745 -14.826 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.762 -4.180 -14.986 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.095 -2.692 -15.850 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.547 -3.812 -13.541 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.006 -2.452 -14.546 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.039 -2.293 -11.854 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.272 -0.937 -12.939 1.00 0.00 H new ATOM 232 N GLY A 15 0.102 -4.504 -13.045 1.00 0.00 N ATOM 233 CA GLY A 15 -0.853 -5.568 -12.610 1.00 0.00 C ATOM 234 C GLY A 15 -2.135 -4.939 -12.060 1.00 0.00 C ATOM 235 O GLY A 15 -3.221 -5.449 -12.257 1.00 0.00 O ATOM 0 H GLY A 15 1.070 -4.653 -12.761 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.091 -6.218 -13.452 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.389 -6.192 -11.846 1.00 0.00 H new ATOM 239 N LEU A 16 -2.020 -3.839 -11.368 1.00 0.00 N ATOM 240 CA LEU A 16 -3.233 -3.175 -10.796 1.00 0.00 C ATOM 241 C LEU A 16 -3.731 -2.101 -11.787 1.00 0.00 C ATOM 242 O LEU A 16 -2.933 -1.532 -12.499 1.00 0.00 O ATOM 243 CB LEU A 16 -2.841 -2.510 -9.472 1.00 0.00 C ATOM 244 CG LEU A 16 -2.079 -3.508 -8.594 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.817 -2.873 -7.228 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.909 -4.787 -8.414 1.00 0.00 C ATOM 0 H LEU A 16 -1.137 -3.368 -11.172 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.024 -3.905 -10.625 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.221 -1.634 -9.664 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.733 -2.161 -8.952 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.133 -3.763 -9.072 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.275 -3.577 -6.597 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.223 -1.968 -7.355 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.766 -2.620 -6.756 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.361 -5.492 -7.789 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.858 -4.541 -7.937 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.099 -5.238 -9.388 1.00 0.00 H new ATOM 258 N PRO A 17 -5.027 -1.832 -11.816 1.00 0.00 N ATOM 259 CA PRO A 17 -5.565 -0.808 -12.733 1.00 0.00 C ATOM 260 C PRO A 17 -4.829 0.522 -12.516 1.00 0.00 C ATOM 261 O PRO A 17 -3.972 0.636 -11.662 1.00 0.00 O ATOM 262 CB PRO A 17 -7.067 -0.696 -12.375 1.00 0.00 C ATOM 263 CG PRO A 17 -7.352 -1.721 -11.237 1.00 0.00 C ATOM 264 CD PRO A 17 -6.043 -2.499 -10.973 1.00 0.00 C ATOM 0 HA PRO A 17 -5.431 -1.067 -13.783 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.310 0.316 -12.050 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.686 -0.908 -13.247 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.682 -1.208 -10.333 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.151 -2.403 -11.527 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.768 -2.463 -9.919 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.148 -3.551 -11.239 1.00 0.00 H new ATOM 272 N LYS A 18 -5.155 1.526 -13.289 1.00 0.00 N ATOM 273 CA LYS A 18 -4.478 2.850 -13.141 1.00 0.00 C ATOM 274 C LYS A 18 -5.360 3.792 -12.321 1.00 0.00 C ATOM 275 O LYS A 18 -4.989 4.916 -12.043 1.00 0.00 O ATOM 276 CB LYS A 18 -4.246 3.452 -14.527 1.00 0.00 C ATOM 277 CG LYS A 18 -3.534 2.418 -15.427 1.00 0.00 C ATOM 278 CD LYS A 18 -2.666 3.134 -16.485 1.00 0.00 C ATOM 279 CE LYS A 18 -1.239 3.335 -15.956 1.00 0.00 C ATOM 280 NZ LYS A 18 -1.266 4.221 -14.758 1.00 0.00 N ATOM 0 H LYS A 18 -5.865 1.485 -14.020 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.524 2.715 -12.631 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.197 3.743 -14.972 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.642 4.356 -14.446 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.910 1.764 -14.818 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.272 1.786 -15.920 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.641 2.547 -17.403 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.108 4.099 -16.735 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.798 2.372 -15.698 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.612 3.775 -16.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.293 4.478 -14.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.805 5.083 -14.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.718 3.721 -13.966 1.00 0.00 H new ATOM 294 N THR A 19 -6.527 3.340 -11.937 1.00 0.00 N ATOM 295 CA THR A 19 -7.459 4.194 -11.132 1.00 0.00 C ATOM 296 C THR A 19 -7.815 3.471 -9.833 1.00 0.00 C ATOM 297 O THR A 19 -8.176 2.311 -9.834 1.00 0.00 O ATOM 298 CB THR A 19 -8.736 4.446 -11.937 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.517 3.259 -11.966 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.367 4.853 -13.364 1.00 0.00 C ATOM 0 H THR A 19 -6.879 2.406 -12.148 1.00 0.00 H new ATOM 0 HA THR A 19 -6.977 5.144 -10.901 1.00 0.00 H new ATOM 0 HB THR A 19 -9.310 5.247 -11.470 1.00 0.00 H new ATOM 0 HG1 THR A 19 -9.058 2.553 -11.465 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.276 5.033 -13.938 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.768 5.763 -13.339 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.794 4.054 -13.834 1.00 0.00 H new ATOM 308 N SER A 20 -7.717 4.149 -8.723 1.00 0.00 N ATOM 309 CA SER A 20 -8.048 3.505 -7.421 1.00 0.00 C ATOM 310 C SER A 20 -9.441 2.876 -7.501 1.00 0.00 C ATOM 311 O SER A 20 -9.724 1.889 -6.853 1.00 0.00 O ATOM 312 CB SER A 20 -8.025 4.561 -6.314 1.00 0.00 C ATOM 313 OG SER A 20 -8.691 5.732 -6.770 1.00 0.00 O ATOM 0 H SER A 20 -7.421 5.123 -8.661 1.00 0.00 H new ATOM 0 HA SER A 20 -7.315 2.730 -7.200 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.513 4.177 -5.418 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.996 4.796 -6.041 1.00 0.00 H new ATOM 0 HG SER A 20 -8.680 6.411 -6.063 1.00 0.00 H new ATOM 319 N ALA A 21 -10.313 3.440 -8.289 1.00 0.00 N ATOM 320 CA ALA A 21 -11.684 2.870 -8.403 1.00 0.00 C ATOM 321 C ALA A 21 -11.588 1.386 -8.758 1.00 0.00 C ATOM 322 O ALA A 21 -12.406 0.584 -8.349 1.00 0.00 O ATOM 323 CB ALA A 21 -12.456 3.609 -9.499 1.00 0.00 C ATOM 0 H ALA A 21 -10.137 4.268 -8.857 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.206 2.985 -7.453 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.459 3.191 -9.582 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.523 4.667 -9.246 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.936 3.495 -10.450 1.00 0.00 H new ATOM 329 N GLY A 22 -10.593 1.013 -9.514 1.00 0.00 N ATOM 330 CA GLY A 22 -10.438 -0.420 -9.895 1.00 0.00 C ATOM 331 C GLY A 22 -9.735 -1.174 -8.765 1.00 0.00 C ATOM 332 O GLY A 22 -10.025 -2.323 -8.497 1.00 0.00 O ATOM 0 H GLY A 22 -9.879 1.640 -9.885 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.414 -0.863 -10.090 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.861 -0.502 -10.816 1.00 0.00 H new ATOM 336 N VAL A 23 -8.811 -0.536 -8.098 1.00 0.00 N ATOM 337 CA VAL A 23 -8.089 -1.217 -6.987 1.00 0.00 C ATOM 338 C VAL A 23 -9.067 -1.509 -5.848 1.00 0.00 C ATOM 339 O VAL A 23 -9.092 -2.594 -5.305 1.00 0.00 O ATOM 340 CB VAL A 23 -6.966 -0.312 -6.475 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.175 -1.046 -5.390 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.032 0.043 -7.633 1.00 0.00 C ATOM 0 H VAL A 23 -8.526 0.427 -8.275 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.663 -2.152 -7.351 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.394 0.600 -6.059 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.375 -0.402 -5.025 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.840 -1.302 -4.565 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.746 -1.957 -5.806 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.231 0.688 -7.270 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.603 -0.869 -8.048 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.595 0.564 -8.408 1.00 0.00 H new ATOM 352 N ILE A 24 -9.876 -0.552 -5.483 1.00 0.00 N ATOM 353 CA ILE A 24 -10.853 -0.784 -4.381 1.00 0.00 C ATOM 354 C ILE A 24 -11.898 -1.799 -4.847 1.00 0.00 C ATOM 355 O ILE A 24 -12.214 -2.743 -4.151 1.00 0.00 O ATOM 356 CB ILE A 24 -11.530 0.542 -4.012 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.449 1.570 -3.657 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.452 0.339 -2.803 1.00 0.00 C ATOM 359 CD1 ILE A 24 -11.098 2.900 -3.257 1.00 0.00 C ATOM 0 H ILE A 24 -9.903 0.379 -5.899 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.340 -1.174 -3.502 1.00 0.00 H new ATOM 0 HB ILE A 24 -12.121 0.896 -4.857 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.835 1.195 -2.838 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.786 1.721 -4.509 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.929 1.285 -2.547 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.216 -0.399 -3.048 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.866 -0.014 -1.954 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.322 3.623 -3.007 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.693 3.279 -4.088 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.742 2.745 -2.391 1.00 0.00 H new ATOM 371 N TYR A 25 -12.436 -1.620 -6.023 1.00 0.00 N ATOM 372 CA TYR A 25 -13.454 -2.584 -6.527 1.00 0.00 C ATOM 373 C TYR A 25 -12.820 -3.972 -6.627 1.00 0.00 C ATOM 374 O TYR A 25 -13.420 -4.968 -6.273 1.00 0.00 O ATOM 375 CB TYR A 25 -13.942 -2.142 -7.908 1.00 0.00 C ATOM 376 CG TYR A 25 -15.002 -3.102 -8.395 1.00 0.00 C ATOM 377 CD1 TYR A 25 -16.356 -2.873 -8.082 1.00 0.00 C ATOM 378 CD2 TYR A 25 -14.636 -4.225 -9.162 1.00 0.00 C ATOM 379 CE1 TYR A 25 -17.343 -3.770 -8.536 1.00 0.00 C ATOM 380 CE2 TYR A 25 -15.624 -5.120 -9.615 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.977 -4.893 -9.302 1.00 0.00 C ATOM 382 OH TYR A 25 -17.945 -5.770 -9.746 1.00 0.00 O ATOM 0 H TYR A 25 -12.215 -0.850 -6.655 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.301 -2.615 -5.842 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.347 -1.131 -7.857 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -13.108 -2.116 -8.610 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.637 -2.011 -7.495 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.598 -4.400 -9.403 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -18.382 -3.596 -8.296 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -15.343 -5.981 -10.203 1.00 0.00 H new ATOM 0 HH TYR A 25 -17.523 -6.489 -10.261 1.00 0.00 H new ATOM 392 N VAL A 26 -11.608 -4.041 -7.103 1.00 0.00 N ATOM 393 CA VAL A 26 -10.924 -5.359 -7.225 1.00 0.00 C ATOM 394 C VAL A 26 -10.479 -5.827 -5.838 1.00 0.00 C ATOM 395 O VAL A 26 -10.405 -7.009 -5.567 1.00 0.00 O ATOM 396 CB VAL A 26 -9.703 -5.212 -8.140 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.867 -6.494 -8.102 1.00 0.00 C ATOM 398 CG2 VAL A 26 -10.173 -4.954 -9.574 1.00 0.00 C ATOM 0 H VAL A 26 -11.060 -3.239 -7.414 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.608 -6.093 -7.651 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.094 -4.376 -7.796 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -8.001 -6.383 -8.754 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.531 -6.679 -7.082 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.473 -7.334 -8.443 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.307 -4.849 -10.227 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.784 -5.791 -9.913 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.763 -4.038 -9.604 1.00 0.00 H new ATOM 408 N ALA A 27 -10.188 -4.912 -4.953 1.00 0.00 N ATOM 409 CA ALA A 27 -9.758 -5.317 -3.586 1.00 0.00 C ATOM 410 C ALA A 27 -10.778 -6.305 -3.023 1.00 0.00 C ATOM 411 O ALA A 27 -10.455 -7.165 -2.231 1.00 0.00 O ATOM 412 CB ALA A 27 -9.681 -4.087 -2.680 1.00 0.00 C ATOM 0 H ALA A 27 -10.229 -3.906 -5.117 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.774 -5.783 -3.633 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.366 -4.390 -1.681 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.960 -3.379 -3.089 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.662 -3.615 -2.623 1.00 0.00 H new ATOM 418 N LYS A 28 -12.009 -6.190 -3.438 1.00 0.00 N ATOM 419 CA LYS A 28 -13.051 -7.126 -2.940 1.00 0.00 C ATOM 420 C LYS A 28 -12.822 -8.505 -3.562 1.00 0.00 C ATOM 421 O LYS A 28 -13.070 -9.524 -2.947 1.00 0.00 O ATOM 422 CB LYS A 28 -14.437 -6.601 -3.332 1.00 0.00 C ATOM 423 CG LYS A 28 -14.488 -5.085 -3.116 1.00 0.00 C ATOM 424 CD LYS A 28 -15.945 -4.613 -3.118 1.00 0.00 C ATOM 425 CE LYS A 28 -16.614 -5.012 -4.436 1.00 0.00 C ATOM 426 NZ LYS A 28 -17.872 -4.230 -4.608 1.00 0.00 N ATOM 0 H LYS A 28 -12.337 -5.487 -4.101 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.993 -7.203 -1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.646 -6.838 -4.375 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.206 -7.090 -2.734 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.013 -4.826 -2.170 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.930 -4.577 -3.902 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -16.482 -5.054 -2.278 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -15.987 -3.531 -2.990 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -15.939 -4.824 -5.271 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -16.833 -6.080 -4.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -18.329 -4.499 -5.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -18.516 -4.430 -3.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -17.650 -3.214 -4.625 1.00 0.00 H new ATOM 440 N LYS A 29 -12.342 -8.544 -4.775 1.00 0.00 N ATOM 441 CA LYS A 29 -12.090 -9.856 -5.435 1.00 0.00 C ATOM 442 C LYS A 29 -10.990 -10.600 -4.673 1.00 0.00 C ATOM 443 O LYS A 29 -10.632 -11.713 -5.005 1.00 0.00 O ATOM 444 CB LYS A 29 -11.652 -9.633 -6.884 1.00 0.00 C ATOM 445 CG LYS A 29 -12.824 -9.063 -7.690 1.00 0.00 C ATOM 446 CD LYS A 29 -12.362 -8.713 -9.110 1.00 0.00 C ATOM 447 CE LYS A 29 -11.788 -9.956 -9.802 1.00 0.00 C ATOM 448 NZ LYS A 29 -12.571 -11.161 -9.407 1.00 0.00 N ATOM 0 H LYS A 29 -12.114 -7.724 -5.337 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.005 -10.448 -5.428 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.806 -8.947 -6.918 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.318 -10.573 -7.323 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.635 -9.790 -7.731 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.217 -8.174 -7.197 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.200 -8.321 -9.687 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.607 -7.928 -9.071 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.821 -9.829 -10.884 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.741 -10.085 -9.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.446 -11.906 -10.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.236 -11.506 -8.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.579 -10.913 -9.338 1.00 0.00 H new ATOM 462 N GLN A 30 -10.453 -9.990 -3.650 1.00 0.00 N ATOM 463 CA GLN A 30 -9.375 -10.647 -2.851 1.00 0.00 C ATOM 464 C GLN A 30 -9.468 -10.159 -1.404 1.00 0.00 C ATOM 465 O GLN A 30 -9.812 -10.902 -0.507 1.00 0.00 O ATOM 466 CB GLN A 30 -8.000 -10.274 -3.419 1.00 0.00 C ATOM 467 CG GLN A 30 -7.798 -10.916 -4.803 1.00 0.00 C ATOM 468 CD GLN A 30 -8.442 -10.045 -5.885 1.00 0.00 C ATOM 469 OE1 GLN A 30 -9.057 -10.551 -6.803 1.00 0.00 O ATOM 470 NE2 GLN A 30 -8.322 -8.749 -5.816 1.00 0.00 N ATOM 0 H GLN A 30 -10.716 -9.058 -3.331 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.498 -11.729 -2.895 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.914 -9.190 -3.498 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.216 -10.607 -2.739 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.734 -11.034 -5.006 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.238 -11.913 -4.818 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.806 -8.325 -5.045 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.744 -8.159 -6.533 1.00 0.00 H new ATOM 479 N GLY A 31 -9.171 -8.907 -1.173 1.00 0.00 N ATOM 480 CA GLY A 31 -9.249 -8.353 0.213 1.00 0.00 C ATOM 481 C GLY A 31 -7.874 -8.412 0.879 1.00 0.00 C ATOM 482 O GLY A 31 -7.714 -8.980 1.941 1.00 0.00 O ATOM 0 H GLY A 31 -8.876 -8.241 -1.887 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.603 -7.323 0.182 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -9.971 -8.921 0.800 1.00 0.00 H new ATOM 486 N TRP A 32 -6.877 -7.828 0.270 1.00 0.00 N ATOM 487 CA TRP A 32 -5.522 -7.852 0.885 1.00 0.00 C ATOM 488 C TRP A 32 -5.619 -7.373 2.335 1.00 0.00 C ATOM 489 O TRP A 32 -6.492 -6.604 2.687 1.00 0.00 O ATOM 490 CB TRP A 32 -4.581 -6.931 0.106 1.00 0.00 C ATOM 491 CG TRP A 32 -4.692 -7.216 -1.358 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.462 -8.418 -1.935 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.021 -6.298 -2.440 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.650 -8.305 -3.301 1.00 0.00 N ATOM 495 CE2 TRP A 32 -4.991 -7.018 -3.665 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.348 -4.923 -2.479 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.275 -6.394 -4.888 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.632 -4.291 -3.709 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.595 -5.026 -4.910 1.00 0.00 C ATOM 0 H TRP A 32 -6.943 -7.338 -0.622 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.130 -8.869 0.857 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -4.832 -5.889 0.303 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.554 -7.080 0.438 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.178 -9.320 -1.413 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.549 -9.078 -3.959 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.381 -4.353 -1.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.248 -6.961 -5.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -5.879 -3.240 -3.729 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.813 -4.538 -5.848 1.00 0.00 H new ATOM 510 N GLN A 33 -4.733 -7.822 3.181 1.00 0.00 N ATOM 511 CA GLN A 33 -4.781 -7.393 4.608 1.00 0.00 C ATOM 512 C GLN A 33 -4.813 -5.866 4.685 1.00 0.00 C ATOM 513 O GLN A 33 -3.789 -5.218 4.768 1.00 0.00 O ATOM 514 CB GLN A 33 -3.545 -7.918 5.341 1.00 0.00 C ATOM 515 CG GLN A 33 -3.659 -7.597 6.832 1.00 0.00 C ATOM 516 CD GLN A 33 -2.546 -8.316 7.596 1.00 0.00 C ATOM 517 OE1 GLN A 33 -2.675 -9.478 7.930 1.00 0.00 O ATOM 518 NE2 GLN A 33 -1.449 -7.673 7.889 1.00 0.00 N ATOM 0 H GLN A 33 -3.978 -8.467 2.946 1.00 0.00 H new ATOM 0 HA GLN A 33 -5.679 -7.796 5.077 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.454 -8.994 5.196 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.644 -7.463 4.928 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.586 -6.521 6.990 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.633 -7.909 7.208 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.339 -6.698 7.610 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.701 -8.145 8.397 1.00 0.00 H new ATOM 527 N ASN A 34 -5.987 -5.286 4.659 1.00 0.00 N ATOM 528 CA ASN A 34 -6.105 -3.796 4.732 1.00 0.00 C ATOM 529 C ASN A 34 -6.502 -3.385 6.153 1.00 0.00 C ATOM 530 O ASN A 34 -7.602 -3.648 6.599 1.00 0.00 O ATOM 531 CB ASN A 34 -7.186 -3.329 3.751 1.00 0.00 C ATOM 532 CG ASN A 34 -8.390 -4.269 3.830 1.00 0.00 C ATOM 533 OD1 ASN A 34 -9.247 -4.106 4.674 1.00 0.00 O ATOM 534 ND2 ASN A 34 -8.492 -5.252 2.976 1.00 0.00 N ATOM 0 H ASN A 34 -6.875 -5.784 4.590 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.149 -3.340 4.474 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.491 -2.310 3.988 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.789 -3.315 2.736 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.292 -5.883 3.018 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -7.772 -5.388 2.267 1.00 0.00 H new ATOM 541 N ARG A 35 -5.625 -2.728 6.866 1.00 0.00 N ATOM 542 CA ARG A 35 -5.964 -2.286 8.254 1.00 0.00 C ATOM 543 C ARG A 35 -6.582 -0.895 8.177 1.00 0.00 C ATOM 544 O ARG A 35 -6.171 -0.078 7.387 1.00 0.00 O ATOM 545 CB ARG A 35 -4.692 -2.251 9.112 1.00 0.00 C ATOM 546 CG ARG A 35 -3.696 -1.204 8.553 1.00 0.00 C ATOM 547 CD ARG A 35 -3.985 0.220 9.105 1.00 0.00 C ATOM 548 NE ARG A 35 -2.774 0.772 9.807 1.00 0.00 N ATOM 549 CZ ARG A 35 -2.148 0.099 10.742 1.00 0.00 C ATOM 550 NH1 ARG A 35 -2.598 -1.057 11.140 1.00 0.00 N ATOM 551 NH2 ARG A 35 -1.077 0.601 11.293 1.00 0.00 N ATOM 0 H ARG A 35 -4.689 -2.478 6.549 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.670 -2.981 8.709 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.947 -2.006 10.143 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.226 -3.236 9.124 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.678 -1.495 8.813 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.755 -1.191 7.465 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.271 0.882 8.287 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.827 0.184 9.796 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.430 1.697 9.548 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.444 -1.446 10.724 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.104 -1.573 11.868 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.730 1.513 10.996 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.586 0.081 12.021 1.00 0.00 H new ATOM 723 N GLU A 47 -5.965 1.734 3.858 1.00 0.00 N ATOM 724 CA GLU A 47 -4.549 1.250 3.850 1.00 0.00 C ATOM 725 C GLU A 47 -4.468 -0.189 3.323 1.00 0.00 C ATOM 726 O GLU A 47 -5.395 -0.965 3.434 1.00 0.00 O ATOM 727 CB GLU A 47 -3.974 1.315 5.274 1.00 0.00 C ATOM 728 CG GLU A 47 -3.539 2.747 5.596 1.00 0.00 C ATOM 729 CD GLU A 47 -2.925 2.794 6.996 1.00 0.00 C ATOM 730 OE1 GLU A 47 -2.253 1.843 7.358 1.00 0.00 O ATOM 731 OE2 GLU A 47 -3.139 3.779 7.683 1.00 0.00 O ATOM 0 HA GLU A 47 -3.966 1.892 3.190 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.723 0.983 5.993 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.124 0.639 5.363 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.815 3.092 4.858 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.395 3.419 5.541 1.00 0.00 H new ATOM 738 N TYR A 48 -3.347 -0.542 2.744 1.00 0.00 N ATOM 739 CA TYR A 48 -3.158 -1.923 2.200 1.00 0.00 C ATOM 740 C TYR A 48 -1.788 -2.448 2.641 1.00 0.00 C ATOM 741 O TYR A 48 -0.791 -1.763 2.536 1.00 0.00 O ATOM 742 CB TYR A 48 -3.209 -1.877 0.670 1.00 0.00 C ATOM 743 CG TYR A 48 -4.639 -1.701 0.211 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.586 -2.716 0.454 1.00 0.00 C ATOM 745 CD2 TYR A 48 -5.027 -0.524 -0.461 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.917 -2.554 0.026 1.00 0.00 C ATOM 747 CE2 TYR A 48 -6.357 -0.364 -0.890 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.303 -1.378 -0.646 1.00 0.00 C ATOM 749 OH TYR A 48 -8.607 -1.221 -1.068 1.00 0.00 O ATOM 0 H TYR A 48 -2.545 0.076 2.624 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.946 -2.578 2.573 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.595 -1.055 0.301 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.795 -2.796 0.255 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.290 -3.618 0.969 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -4.303 0.255 -0.647 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.643 -3.332 0.213 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.653 0.537 -1.407 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.705 -0.353 -1.513 1.00 0.00 H new ATOM 759 N ASN A 49 -1.729 -3.657 3.134 1.00 0.00 N ATOM 760 CA ASN A 49 -0.418 -4.216 3.577 1.00 0.00 C ATOM 761 C ASN A 49 0.394 -4.635 2.348 1.00 0.00 C ATOM 762 O ASN A 49 0.001 -5.508 1.600 1.00 0.00 O ATOM 763 CB ASN A 49 -0.660 -5.436 4.472 1.00 0.00 C ATOM 764 CG ASN A 49 0.619 -5.770 5.243 1.00 0.00 C ATOM 765 OD1 ASN A 49 0.970 -6.924 5.389 1.00 0.00 O ATOM 766 ND2 ASN A 49 1.336 -4.803 5.748 1.00 0.00 N ATOM 0 H ASN A 49 -2.529 -4.280 3.249 1.00 0.00 H new ATOM 0 HA ASN A 49 0.132 -3.460 4.137 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.474 -5.233 5.168 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -0.965 -6.289 3.866 1.00 0.00 H new ATOM 0 HD21 ASN A 49 2.189 -5.017 6.264 1.00 0.00 H new ATOM 0 HD22 ASN A 49 1.043 -3.834 5.626 1.00 0.00 H new ATOM 773 N ALA A 50 1.519 -4.011 2.128 1.00 0.00 N ATOM 774 CA ALA A 50 2.352 -4.363 0.942 1.00 0.00 C ATOM 775 C ALA A 50 2.694 -5.856 0.955 1.00 0.00 C ATOM 776 O ALA A 50 2.920 -6.456 -0.077 1.00 0.00 O ATOM 777 CB ALA A 50 3.646 -3.547 0.968 1.00 0.00 C ATOM 0 H ALA A 50 1.898 -3.271 2.719 1.00 0.00 H new ATOM 0 HA ALA A 50 1.789 -4.136 0.037 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.255 -3.804 0.102 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.406 -2.484 0.941 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.199 -3.771 1.880 1.00 0.00 H new ATOM 783 N ASN A 51 2.747 -6.459 2.110 1.00 0.00 N ATOM 784 CA ASN A 51 3.090 -7.910 2.177 1.00 0.00 C ATOM 785 C ASN A 51 1.933 -8.750 1.627 1.00 0.00 C ATOM 786 O ASN A 51 2.119 -9.874 1.205 1.00 0.00 O ATOM 787 CB ASN A 51 3.358 -8.302 3.631 1.00 0.00 C ATOM 788 CG ASN A 51 4.298 -7.278 4.269 1.00 0.00 C ATOM 789 OD1 ASN A 51 5.492 -7.495 4.343 1.00 0.00 O ATOM 790 ND2 ASN A 51 3.809 -6.162 4.736 1.00 0.00 N ATOM 0 H ASN A 51 2.568 -6.012 3.009 1.00 0.00 H new ATOM 0 HA ASN A 51 3.980 -8.094 1.576 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.421 -8.347 4.186 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.802 -9.296 3.675 1.00 0.00 H new ATOM 0 HD21 ASN A 51 4.428 -5.473 5.163 1.00 0.00 H new ATOM 0 HD22 ASN A 51 2.807 -5.979 4.674 1.00 0.00 H new ATOM 797 N SER A 52 0.740 -8.220 1.634 1.00 0.00 N ATOM 798 CA SER A 52 -0.429 -8.995 1.117 1.00 0.00 C ATOM 799 C SER A 52 -0.609 -8.738 -0.383 1.00 0.00 C ATOM 800 O SER A 52 -1.348 -9.431 -1.053 1.00 0.00 O ATOM 801 CB SER A 52 -1.689 -8.560 1.865 1.00 0.00 C ATOM 802 OG SER A 52 -1.617 -9.015 3.208 1.00 0.00 O ATOM 0 H SER A 52 0.522 -7.284 1.975 1.00 0.00 H new ATOM 0 HA SER A 52 -0.254 -10.059 1.274 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.784 -7.474 1.841 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.574 -8.968 1.378 1.00 0.00 H new ATOM 0 HG SER A 52 -2.374 -9.609 3.393 1.00 0.00 H new ATOM 808 N LEU A 53 0.053 -7.747 -0.917 1.00 0.00 N ATOM 809 CA LEU A 53 -0.093 -7.454 -2.373 1.00 0.00 C ATOM 810 C LEU A 53 0.553 -8.592 -3.190 1.00 0.00 C ATOM 811 O LEU A 53 1.499 -9.196 -2.727 1.00 0.00 O ATOM 812 CB LEU A 53 0.629 -6.138 -2.698 1.00 0.00 C ATOM 813 CG LEU A 53 -0.134 -4.932 -2.125 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.657 -3.654 -2.435 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.543 -4.825 -2.751 1.00 0.00 C ATOM 0 H LEU A 53 0.687 -7.129 -0.410 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.150 -7.371 -2.624 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.638 -6.162 -2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.727 -6.030 -3.778 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.244 -5.061 -1.048 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.126 -2.791 -2.034 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.644 -3.717 -1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.763 -3.545 -3.514 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.064 -3.965 -2.330 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.453 -4.703 -3.830 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.107 -5.732 -2.534 1.00 0.00 H new ATOM 827 N PRO A 54 0.053 -8.856 -4.390 1.00 0.00 N ATOM 828 CA PRO A 54 0.632 -9.916 -5.238 1.00 0.00 C ATOM 829 C PRO A 54 2.105 -9.590 -5.529 1.00 0.00 C ATOM 830 O PRO A 54 2.575 -8.504 -5.256 1.00 0.00 O ATOM 831 CB PRO A 54 -0.214 -9.903 -6.535 1.00 0.00 C ATOM 832 CG PRO A 54 -1.214 -8.716 -6.423 1.00 0.00 C ATOM 833 CD PRO A 54 -1.101 -8.148 -4.992 1.00 0.00 C ATOM 0 HA PRO A 54 0.611 -10.898 -4.765 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.426 -9.786 -7.410 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.748 -10.846 -6.655 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.981 -7.948 -7.160 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.232 -9.052 -6.623 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.939 -7.070 -5.007 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -2.014 -8.326 -4.423 1.00 0.00 H new ATOM 841 N VAL A 55 2.831 -10.521 -6.080 1.00 0.00 N ATOM 842 CA VAL A 55 4.268 -10.265 -6.385 1.00 0.00 C ATOM 843 C VAL A 55 4.390 -9.210 -7.488 1.00 0.00 C ATOM 844 O VAL A 55 5.276 -8.379 -7.469 1.00 0.00 O ATOM 845 CB VAL A 55 4.919 -11.563 -6.861 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.429 -11.359 -6.996 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.642 -12.674 -5.847 1.00 0.00 C ATOM 0 H VAL A 55 2.492 -11.449 -6.333 1.00 0.00 H new ATOM 0 HA VAL A 55 4.766 -9.904 -5.485 1.00 0.00 H new ATOM 0 HB VAL A 55 4.504 -11.843 -7.829 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.892 -12.285 -7.336 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.626 -10.568 -7.720 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.846 -11.078 -6.029 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.106 -13.600 -6.186 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.056 -12.394 -4.878 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.566 -12.821 -5.753 1.00 0.00 H new ATOM 857 N GLU A 56 3.516 -9.244 -8.455 1.00 0.00 N ATOM 858 CA GLU A 56 3.591 -8.249 -9.564 1.00 0.00 C ATOM 859 C GLU A 56 3.486 -6.829 -9.003 1.00 0.00 C ATOM 860 O GLU A 56 4.154 -5.922 -9.458 1.00 0.00 O ATOM 861 CB GLU A 56 2.442 -8.495 -10.543 1.00 0.00 C ATOM 862 CG GLU A 56 2.571 -9.895 -11.144 1.00 0.00 C ATOM 863 CD GLU A 56 1.458 -10.115 -12.171 1.00 0.00 C ATOM 864 OE1 GLU A 56 1.385 -9.340 -13.111 1.00 0.00 O ATOM 865 OE2 GLU A 56 0.698 -11.052 -11.999 1.00 0.00 O ATOM 0 H GLU A 56 2.753 -9.917 -8.526 1.00 0.00 H new ATOM 0 HA GLU A 56 4.545 -8.359 -10.079 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.486 -8.395 -10.029 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.458 -7.746 -11.334 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.546 -10.010 -11.618 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.508 -10.647 -10.357 1.00 0.00 H new ATOM 872 N ALA A 57 2.649 -6.624 -8.024 1.00 0.00 N ATOM 873 CA ALA A 57 2.501 -5.256 -7.447 1.00 0.00 C ATOM 874 C ALA A 57 3.644 -4.975 -6.467 1.00 0.00 C ATOM 875 O ALA A 57 4.174 -3.884 -6.417 1.00 0.00 O ATOM 876 CB ALA A 57 1.161 -5.155 -6.715 1.00 0.00 C ATOM 0 H ALA A 57 2.062 -7.342 -7.599 1.00 0.00 H new ATOM 0 HA ALA A 57 2.534 -4.522 -8.252 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.051 -4.156 -6.293 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.348 -5.344 -7.416 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.128 -5.893 -5.914 1.00 0.00 H new ATOM 882 N LYS A 58 4.027 -5.946 -5.684 1.00 0.00 N ATOM 883 CA LYS A 58 5.132 -5.719 -4.710 1.00 0.00 C ATOM 884 C LYS A 58 6.405 -5.321 -5.461 1.00 0.00 C ATOM 885 O LYS A 58 6.970 -4.273 -5.231 1.00 0.00 O ATOM 886 CB LYS A 58 5.386 -7.000 -3.913 1.00 0.00 C ATOM 887 CG LYS A 58 4.262 -7.189 -2.888 1.00 0.00 C ATOM 888 CD LYS A 58 4.507 -8.463 -2.060 1.00 0.00 C ATOM 889 CE LYS A 58 5.469 -8.164 -0.905 1.00 0.00 C ATOM 890 NZ LYS A 58 5.585 -9.368 -0.033 1.00 0.00 N ATOM 0 H LYS A 58 3.624 -6.883 -5.676 1.00 0.00 H new ATOM 0 HA LYS A 58 4.851 -4.918 -4.026 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.430 -7.857 -4.585 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.350 -6.942 -3.407 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.211 -6.322 -2.229 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.302 -7.258 -3.399 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.562 -8.839 -1.668 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.922 -9.245 -2.696 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.449 -7.888 -1.295 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.106 -7.315 -0.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.156 -9.136 0.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.637 -9.672 0.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.044 -10.137 -0.562 1.00 0.00 H new ATOM 904 N ALA A 59 6.861 -6.149 -6.361 1.00 0.00 N ATOM 905 CA ALA A 59 8.096 -5.807 -7.120 1.00 0.00 C ATOM 906 C ALA A 59 7.961 -4.397 -7.698 1.00 0.00 C ATOM 907 O ALA A 59 8.844 -3.573 -7.565 1.00 0.00 O ATOM 908 CB ALA A 59 8.289 -6.811 -8.259 1.00 0.00 C ATOM 0 H ALA A 59 6.434 -7.043 -6.602 1.00 0.00 H new ATOM 0 HA ALA A 59 8.957 -5.846 -6.453 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.193 -6.561 -8.815 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.383 -7.816 -7.847 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.429 -6.772 -8.928 1.00 0.00 H new ATOM 914 N ALA A 60 6.860 -4.114 -8.340 1.00 0.00 N ATOM 915 CA ALA A 60 6.668 -2.758 -8.927 1.00 0.00 C ATOM 916 C ALA A 60 6.547 -1.725 -7.805 1.00 0.00 C ATOM 917 O ALA A 60 6.890 -0.571 -7.973 1.00 0.00 O ATOM 918 CB ALA A 60 5.393 -2.745 -9.771 1.00 0.00 C ATOM 0 H ALA A 60 6.086 -4.763 -8.483 1.00 0.00 H new ATOM 0 HA ALA A 60 7.524 -2.511 -9.555 1.00 0.00 H new ATOM 0 HB1 ALA A 60 5.251 -1.753 -10.201 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.480 -3.479 -10.572 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.538 -2.993 -9.142 1.00 0.00 H new ATOM 924 N LEU A 61 6.060 -2.124 -6.662 1.00 0.00 N ATOM 925 CA LEU A 61 5.917 -1.158 -5.536 1.00 0.00 C ATOM 926 C LEU A 61 7.300 -0.650 -5.124 1.00 0.00 C ATOM 927 O LEU A 61 7.524 0.537 -5.002 1.00 0.00 O ATOM 928 CB LEU A 61 5.244 -1.850 -4.346 1.00 0.00 C ATOM 929 CG LEU A 61 4.955 -0.829 -3.234 1.00 0.00 C ATOM 930 CD1 LEU A 61 3.909 0.202 -3.707 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.426 -1.575 -2.003 1.00 0.00 C ATOM 0 H LEU A 61 5.755 -3.076 -6.459 1.00 0.00 H new ATOM 0 HA LEU A 61 5.302 -0.316 -5.854 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.315 -2.322 -4.667 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.888 -2.642 -3.964 1.00 0.00 H new ATOM 0 HG LEU A 61 5.874 -0.298 -2.984 1.00 0.00 H new ATOM 0 HD11 LEU A 61 3.716 0.917 -2.908 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.288 0.729 -4.582 1.00 0.00 H new ATOM 0 HD13 LEU A 61 2.983 -0.312 -3.966 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.217 -0.861 -1.207 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.510 -2.105 -2.264 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.174 -2.290 -1.662 1.00 0.00 H new