USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 476 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 31 CYS SG : rot 82:sc= -0.213 USER MOD Set 1.2: A 34 CYS SG : rot -54:sc= -0.372 USER MOD Set 1.3: A 54 HIS : no HD1:sc= 0.15 K(o=-7.2,f=-8) USER MOD Set 1.4: A 58 MET CE :methyl 163:sc= -0.0391 (180deg=-0.56) USER MOD Set 1.5: A 59 HIS : no HD1:sc= -6.69! C(o=-7.2!,f=-6.5!) USER MOD Set 2.1: A 15 HIS : no HE2:sc= -5.47! C(o=-5.3!,f=-11!) USER MOD Set 2.2: A 30 THR OG1 : rot -43:sc= 0.0716 USER MOD Set 2.3: A 37 GLN : amide:sc= 0.0705 K(o=-5.3,f=-7.1!) USER MOD Set 3.1: A 13 TYR OH : rot 110:sc= -0.174 USER MOD Set 3.2: A 66 SER OG : rot -125:sc= 0.125 USER MOD Set 3.3: A 68 HIS : no HE2:sc= -1.03 K(o=-1.1,f=0.73) USER MOD Single : A 8 SER OG : rot -35:sc= 0.069 USER MOD Single : A 23 HIS : no HD1:sc= -0.0394 X(o=-0.039,f=-0.49) USER MOD Single : A 24 HIS : no HD1:sc= -0.905 K(o=-0.9,f=-0.3) USER MOD Single : A 26 ASN : amide:sc= -4.13! C(o=-4.1!,f=-2.3!) USER MOD Single : A 27 GLN : amide:sc= -0.634 K(o=-0.63,f=-1.5) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 62:sc= 0.0703 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 90:sc= 0.072 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -126:sc= -0.753 (180deg=-1.11) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 147:sc= 1.01 (180deg=-0.112) USER MOD Single : A 70 GLN : amide:sc= -0.0177 K(o=-0.018,f=-1.5!) USER MOD Single : A 71 SER OG : rot -150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N SER A 8 7.551 -4.330 10.236 1.00 0.00 N ATOM 67 CA SER A 8 6.129 -4.014 10.175 1.00 0.00 C ATOM 68 C SER A 8 5.874 -2.570 10.596 1.00 0.00 C ATOM 69 O SER A 8 4.802 -2.241 11.102 1.00 0.00 O ATOM 70 CB SER A 8 5.335 -4.967 11.072 1.00 0.00 C ATOM 71 OG SER A 8 5.780 -4.892 12.415 1.00 0.00 O ATOM 0 HA SER A 8 5.799 -4.136 9.144 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.275 -4.719 11.023 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.441 -5.989 10.707 1.00 0.00 H new ATOM 0 HG SER A 8 6.749 -4.745 12.431 1.00 0.00 H new ATOM 77 N GLU A 9 6.868 -1.714 10.383 1.00 0.00 N ATOM 78 CA GLU A 9 6.752 -0.305 10.741 1.00 0.00 C ATOM 79 C GLU A 9 5.832 0.429 9.770 1.00 0.00 C ATOM 80 O GLU A 9 5.045 1.286 10.172 1.00 0.00 O ATOM 81 CB GLU A 9 8.132 0.356 10.753 1.00 0.00 C ATOM 82 CG GLU A 9 8.161 1.691 11.479 1.00 0.00 C ATOM 83 CD GLU A 9 8.355 1.537 12.975 1.00 0.00 C ATOM 84 OE1 GLU A 9 7.349 1.328 13.684 1.00 0.00 O ATOM 85 OE2 GLU A 9 9.512 1.627 13.436 1.00 0.00 O ATOM 0 H GLU A 9 7.762 -1.971 9.965 1.00 0.00 H new ATOM 0 HA GLU A 9 6.320 -0.244 11.740 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.845 -0.320 11.224 1.00 0.00 H new ATOM 0 HB3 GLU A 9 8.464 0.503 9.725 1.00 0.00 H new ATOM 0 HG2 GLU A 9 8.966 2.304 11.073 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.229 2.223 11.290 1.00 0.00 H new ATOM 92 N ALA A 10 5.939 0.087 8.490 1.00 0.00 N ATOM 93 CA ALA A 10 5.116 0.712 7.462 1.00 0.00 C ATOM 94 C ALA A 10 3.636 0.633 7.819 1.00 0.00 C ATOM 95 O ALA A 10 2.855 1.517 7.469 1.00 0.00 O ATOM 96 CB ALA A 10 5.371 0.058 6.112 1.00 0.00 C ATOM 0 H ALA A 10 6.587 -0.619 8.141 1.00 0.00 H new ATOM 0 HA ALA A 10 5.392 1.765 7.402 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.750 0.535 5.354 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.422 0.172 5.845 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.125 -1.002 6.169 1.00 0.00 H new ATOM 102 N TRP A 11 3.257 -0.432 8.517 1.00 0.00 N ATOM 103 CA TRP A 11 1.869 -0.627 8.920 1.00 0.00 C ATOM 104 C TRP A 11 1.343 0.594 9.667 1.00 0.00 C ATOM 105 O TRP A 11 0.151 0.895 9.619 1.00 0.00 O ATOM 106 CB TRP A 11 1.743 -1.872 9.800 1.00 0.00 C ATOM 107 CG TRP A 11 1.476 -3.125 9.021 1.00 0.00 C ATOM 108 CD1 TRP A 11 2.302 -4.206 8.900 1.00 0.00 C ATOM 109 CD2 TRP A 11 0.304 -3.424 8.255 1.00 0.00 C ATOM 110 NE1 TRP A 11 1.714 -5.159 8.104 1.00 0.00 N ATOM 111 CE2 TRP A 11 0.488 -4.704 7.696 1.00 0.00 C ATOM 112 CE3 TRP A 11 -0.883 -2.737 7.988 1.00 0.00 C ATOM 113 CZ2 TRP A 11 -0.471 -5.308 6.887 1.00 0.00 C ATOM 114 CZ3 TRP A 11 -1.833 -3.337 7.184 1.00 0.00 C ATOM 115 CH2 TRP A 11 -1.624 -4.612 6.642 1.00 0.00 C ATOM 0 H TRP A 11 3.891 -1.173 8.815 1.00 0.00 H new ATOM 0 HA TRP A 11 1.270 -0.765 8.020 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.662 -1.998 10.373 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.937 -1.721 10.518 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.274 -4.298 9.362 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.124 -6.060 7.857 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.055 -1.755 8.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.311 -6.290 6.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.753 -2.814 6.969 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.387 -5.054 6.019 1.00 0.00 H new ATOM 126 N GLU A 12 2.240 1.292 10.357 1.00 0.00 N ATOM 127 CA GLU A 12 1.863 2.480 11.114 1.00 0.00 C ATOM 128 C GLU A 12 1.196 3.513 10.210 1.00 0.00 C ATOM 129 O GLU A 12 0.520 4.425 10.686 1.00 0.00 O ATOM 130 CB GLU A 12 3.093 3.094 11.787 1.00 0.00 C ATOM 131 CG GLU A 12 3.766 2.168 12.786 1.00 0.00 C ATOM 132 CD GLU A 12 4.716 2.901 13.713 1.00 0.00 C ATOM 133 OE1 GLU A 12 5.660 3.543 13.206 1.00 0.00 O ATOM 134 OE2 GLU A 12 4.517 2.832 14.944 1.00 0.00 O ATOM 0 H GLU A 12 3.231 1.056 10.407 1.00 0.00 H new ATOM 0 HA GLU A 12 1.149 2.179 11.881 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.815 3.373 11.020 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.798 4.011 12.296 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.003 1.663 13.379 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.314 1.395 12.247 1.00 0.00 H new ATOM 141 N TYR A 13 1.392 3.362 8.905 1.00 0.00 N ATOM 142 CA TYR A 13 0.812 4.282 7.934 1.00 0.00 C ATOM 143 C TYR A 13 -0.337 3.623 7.177 1.00 0.00 C ATOM 144 O TYR A 13 -0.736 4.084 6.108 1.00 0.00 O ATOM 145 CB TYR A 13 1.881 4.756 6.948 1.00 0.00 C ATOM 146 CG TYR A 13 3.148 5.242 7.616 1.00 0.00 C ATOM 147 CD1 TYR A 13 3.297 6.575 7.979 1.00 0.00 C ATOM 148 CD2 TYR A 13 4.195 4.370 7.883 1.00 0.00 C ATOM 149 CE1 TYR A 13 4.453 7.024 8.589 1.00 0.00 C ATOM 150 CE2 TYR A 13 5.354 4.809 8.494 1.00 0.00 C ATOM 151 CZ TYR A 13 5.478 6.137 8.845 1.00 0.00 C ATOM 152 OH TYR A 13 6.631 6.580 9.452 1.00 0.00 O ATOM 0 H TYR A 13 1.948 2.611 8.495 1.00 0.00 H new ATOM 0 HA TYR A 13 0.420 5.142 8.476 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.128 3.938 6.271 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.470 5.561 6.338 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.496 7.272 7.781 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.102 3.330 7.608 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.553 8.064 8.864 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.158 4.116 8.695 1.00 0.00 H new ATOM 0 HH TYR A 13 6.680 6.221 10.363 1.00 0.00 H new ATOM 162 N PHE A 14 -0.865 2.542 7.741 1.00 0.00 N ATOM 163 CA PHE A 14 -1.968 1.817 7.121 1.00 0.00 C ATOM 164 C PHE A 14 -2.822 1.121 8.175 1.00 0.00 C ATOM 165 O PHE A 14 -2.330 0.741 9.238 1.00 0.00 O ATOM 166 CB PHE A 14 -1.433 0.790 6.121 1.00 0.00 C ATOM 167 CG PHE A 14 -0.676 1.403 4.978 1.00 0.00 C ATOM 168 CD1 PHE A 14 0.642 1.798 5.136 1.00 0.00 C ATOM 169 CD2 PHE A 14 -1.283 1.585 3.746 1.00 0.00 C ATOM 170 CE1 PHE A 14 1.342 2.363 4.086 1.00 0.00 C ATOM 171 CE2 PHE A 14 -0.589 2.148 2.692 1.00 0.00 C ATOM 172 CZ PHE A 14 0.725 2.539 2.863 1.00 0.00 C ATOM 0 H PHE A 14 -0.547 2.149 8.627 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.592 2.538 6.592 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.781 0.091 6.645 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.268 0.212 5.725 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.129 1.663 6.091 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.311 1.283 3.608 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.370 2.666 4.222 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.073 2.282 1.736 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.269 2.982 2.042 1.00 0.00 H new ATOM 182 N HIS A 15 -4.107 0.956 7.874 1.00 0.00 N ATOM 183 CA HIS A 15 -5.031 0.305 8.796 1.00 0.00 C ATOM 184 C HIS A 15 -5.960 -0.648 8.050 1.00 0.00 C ATOM 185 O HIS A 15 -6.614 -0.263 7.080 1.00 0.00 O ATOM 186 CB HIS A 15 -5.853 1.351 9.550 1.00 0.00 C ATOM 187 CG HIS A 15 -7.164 1.666 8.898 1.00 0.00 C ATOM 188 ND1 HIS A 15 -8.172 0.737 8.746 1.00 0.00 N ATOM 189 CD2 HIS A 15 -7.631 2.817 8.359 1.00 0.00 C ATOM 190 CE1 HIS A 15 -9.201 1.302 8.140 1.00 0.00 C ATOM 191 NE2 HIS A 15 -8.898 2.564 7.894 1.00 0.00 N ATOM 0 H HIS A 15 -4.531 1.264 6.999 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.446 -0.272 9.512 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.037 0.995 10.564 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.269 2.268 9.635 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -8.130 -0.235 9.053 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.105 3.759 8.305 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.132 0.815 7.889 1.00 0.00 H new ATOM 199 N LEU A 16 -6.012 -1.894 8.508 1.00 0.00 N ATOM 200 CA LEU A 16 -6.860 -2.904 7.885 1.00 0.00 C ATOM 201 C LEU A 16 -8.333 -2.525 8.001 1.00 0.00 C ATOM 202 O LEU A 16 -8.761 -1.959 9.007 1.00 0.00 O ATOM 203 CB LEU A 16 -6.620 -4.270 8.530 1.00 0.00 C ATOM 204 CG LEU A 16 -5.227 -4.869 8.334 1.00 0.00 C ATOM 205 CD1 LEU A 16 -5.001 -6.021 9.301 1.00 0.00 C ATOM 206 CD2 LEU A 16 -5.044 -5.334 6.897 1.00 0.00 C ATOM 0 H LEU A 16 -5.477 -2.229 9.309 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.600 -2.959 6.828 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.809 -4.182 9.600 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.354 -4.971 8.133 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.487 -4.096 8.542 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.005 -6.435 9.147 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.089 -5.659 10.325 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.747 -6.796 9.125 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.047 -5.757 6.776 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.791 -6.092 6.662 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.163 -4.486 6.222 1.00 0.00 H new ATOM 218 N ALA A 17 -9.105 -2.845 6.967 1.00 0.00 N ATOM 219 CA ALA A 17 -10.531 -2.542 6.956 1.00 0.00 C ATOM 220 C ALA A 17 -11.363 -3.814 7.077 1.00 0.00 C ATOM 221 O ALA A 17 -11.009 -4.869 6.550 1.00 0.00 O ATOM 222 CB ALA A 17 -10.900 -1.786 5.688 1.00 0.00 C ATOM 0 H ALA A 17 -8.767 -3.314 6.127 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.750 -1.912 7.818 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.968 -1.566 5.693 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.338 -0.853 5.644 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.659 -2.396 4.817 1.00 0.00 H new ATOM 228 N PRO A 18 -12.495 -3.715 7.789 1.00 0.00 N ATOM 229 CA PRO A 18 -13.401 -4.849 7.996 1.00 0.00 C ATOM 230 C PRO A 18 -14.125 -5.254 6.716 1.00 0.00 C ATOM 231 O PRO A 18 -14.275 -4.451 5.796 1.00 0.00 O ATOM 232 CB PRO A 18 -14.399 -4.322 9.030 1.00 0.00 C ATOM 233 CG PRO A 18 -14.383 -2.843 8.852 1.00 0.00 C ATOM 234 CD PRO A 18 -12.979 -2.489 8.445 1.00 0.00 C ATOM 0 HA PRO A 18 -12.867 -5.744 8.316 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -15.396 -4.730 8.862 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.106 -4.602 10.042 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -15.099 -2.534 8.091 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.661 -2.336 9.776 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -12.960 -1.636 7.767 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -12.365 -2.225 9.306 1.00 0.00 H new ATOM 242 N ALA A 19 -14.572 -6.505 6.666 1.00 0.00 N ATOM 243 CA ALA A 19 -15.282 -7.015 5.499 1.00 0.00 C ATOM 244 C ALA A 19 -16.532 -7.785 5.912 1.00 0.00 C ATOM 245 O ALA A 19 -16.454 -8.945 6.315 1.00 0.00 O ATOM 246 CB ALA A 19 -14.365 -7.901 4.669 1.00 0.00 C ATOM 0 H ALA A 19 -14.455 -7.183 7.419 1.00 0.00 H new ATOM 0 HA ALA A 19 -15.593 -6.164 4.893 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.908 -8.275 3.801 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.503 -7.322 4.336 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -14.026 -8.742 5.274 1.00 0.00 H new ATOM 252 N ARG A 20 -17.685 -7.130 5.808 1.00 0.00 N ATOM 253 CA ARG A 20 -18.952 -7.753 6.173 1.00 0.00 C ATOM 254 C ARG A 20 -19.402 -8.738 5.098 1.00 0.00 C ATOM 255 O ARG A 20 -19.799 -9.863 5.400 1.00 0.00 O ATOM 256 CB ARG A 20 -20.027 -6.685 6.384 1.00 0.00 C ATOM 257 CG ARG A 20 -19.916 -5.965 7.718 1.00 0.00 C ATOM 258 CD ARG A 20 -20.851 -4.767 7.784 1.00 0.00 C ATOM 259 NE ARG A 20 -21.266 -4.471 9.152 1.00 0.00 N ATOM 260 CZ ARG A 20 -22.345 -3.759 9.455 1.00 0.00 C ATOM 261 NH1 ARG A 20 -23.115 -3.273 8.491 1.00 0.00 N ATOM 262 NH2 ARG A 20 -22.658 -3.533 10.725 1.00 0.00 N ATOM 0 H ARG A 20 -17.767 -6.170 5.474 1.00 0.00 H new ATOM 0 HA ARG A 20 -18.805 -8.300 7.104 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -19.963 -5.953 5.579 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -21.010 -7.151 6.313 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -20.152 -6.657 8.527 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -18.888 -5.635 7.870 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -20.353 -3.895 7.360 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -21.732 -4.961 7.172 1.00 0.00 H new ATOM 0 HE ARG A 20 -20.696 -4.831 9.917 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -22.879 -3.446 7.514 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -23.943 -2.726 8.727 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -22.069 -3.906 11.470 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -23.487 -2.986 10.956 1.00 0.00 H new ATOM 276 N ALA A 21 -19.339 -8.306 3.843 1.00 0.00 N ATOM 277 CA ALA A 21 -19.739 -9.149 2.723 1.00 0.00 C ATOM 278 C ALA A 21 -18.598 -9.315 1.725 1.00 0.00 C ATOM 279 O ALA A 21 -17.542 -8.700 1.868 1.00 0.00 O ATOM 280 CB ALA A 21 -20.965 -8.567 2.035 1.00 0.00 C ATOM 0 H ALA A 21 -19.015 -7.377 3.576 1.00 0.00 H new ATOM 0 HA ALA A 21 -19.990 -10.135 3.114 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -21.252 -9.207 1.201 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -21.788 -8.508 2.747 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -20.734 -7.569 1.664 1.00 0.00 H new ATOM 286 N GLY A 22 -18.818 -10.150 0.714 1.00 0.00 N ATOM 287 CA GLY A 22 -17.799 -10.381 -0.292 1.00 0.00 C ATOM 288 C GLY A 22 -16.690 -11.289 0.204 1.00 0.00 C ATOM 289 O GLY A 22 -16.954 -12.338 0.793 1.00 0.00 O ATOM 0 H GLY A 22 -19.684 -10.670 0.574 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -18.259 -10.823 -1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -17.373 -9.426 -0.599 1.00 0.00 H new ATOM 293 N HIS A 23 -15.446 -10.887 -0.036 1.00 0.00 N ATOM 294 CA HIS A 23 -14.294 -11.673 0.389 1.00 0.00 C ATOM 295 C HIS A 23 -13.957 -11.397 1.851 1.00 0.00 C ATOM 296 O HIS A 23 -14.332 -10.360 2.400 1.00 0.00 O ATOM 297 CB HIS A 23 -13.084 -11.362 -0.492 1.00 0.00 C ATOM 298 CG HIS A 23 -13.301 -11.675 -1.941 1.00 0.00 C ATOM 299 ND1 HIS A 23 -14.122 -10.928 -2.758 1.00 0.00 N ATOM 300 CD2 HIS A 23 -12.797 -12.663 -2.718 1.00 0.00 C ATOM 301 CE1 HIS A 23 -14.115 -11.442 -3.975 1.00 0.00 C ATOM 302 NE2 HIS A 23 -13.318 -12.496 -3.977 1.00 0.00 N ATOM 0 H HIS A 23 -15.210 -10.022 -0.522 1.00 0.00 H new ATOM 0 HA HIS A 23 -14.548 -12.728 0.286 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.833 -10.306 -0.391 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.226 -11.930 -0.131 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -12.113 -13.438 -2.405 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -14.667 -11.065 -4.824 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -13.122 -13.089 -4.783 1.00 0.00 H new ATOM 310 N HIS A 24 -13.249 -12.332 2.478 1.00 0.00 N ATOM 311 CA HIS A 24 -12.863 -12.189 3.877 1.00 0.00 C ATOM 312 C HIS A 24 -12.055 -10.911 4.090 1.00 0.00 C ATOM 313 O HIS A 24 -11.446 -10.373 3.166 1.00 0.00 O ATOM 314 CB HIS A 24 -12.049 -13.401 4.330 1.00 0.00 C ATOM 315 CG HIS A 24 -10.570 -13.216 4.189 1.00 0.00 C ATOM 316 ND1 HIS A 24 -9.686 -13.399 5.232 1.00 0.00 N ATOM 317 CD2 HIS A 24 -9.819 -12.864 3.119 1.00 0.00 C ATOM 318 CE1 HIS A 24 -8.456 -13.166 4.810 1.00 0.00 C ATOM 319 NE2 HIS A 24 -8.509 -12.840 3.531 1.00 0.00 N ATOM 0 H HIS A 24 -12.931 -13.196 2.039 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.773 -12.127 4.474 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.282 -13.616 5.373 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.355 -14.271 3.749 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.182 -12.643 2.126 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.560 -13.231 5.409 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -7.707 -12.608 2.945 1.00 0.00 H new ATOM 327 N PRO A 25 -12.051 -10.414 5.335 1.00 0.00 N ATOM 328 CA PRO A 25 -11.323 -9.195 5.698 1.00 0.00 C ATOM 329 C PRO A 25 -9.811 -9.391 5.666 1.00 0.00 C ATOM 330 O PRO A 25 -9.322 -10.460 5.304 1.00 0.00 O ATOM 331 CB PRO A 25 -11.796 -8.911 7.126 1.00 0.00 C ATOM 332 CG PRO A 25 -12.209 -10.240 7.659 1.00 0.00 C ATOM 333 CD PRO A 25 -12.756 -11.004 6.485 1.00 0.00 C ATOM 0 HA PRO A 25 -11.518 -8.381 5.000 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.999 -8.473 7.727 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.627 -8.205 7.135 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.362 -10.762 8.104 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.962 -10.131 8.439 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.557 -12.072 6.573 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -13.836 -10.887 6.397 1.00 0.00 H new ATOM 341 N ASN A 26 -9.076 -8.351 6.048 1.00 0.00 N ATOM 342 CA ASN A 26 -7.619 -8.410 6.063 1.00 0.00 C ATOM 343 C ASN A 26 -7.069 -8.622 4.656 1.00 0.00 C ATOM 344 O ASN A 26 -6.143 -9.407 4.453 1.00 0.00 O ATOM 345 CB ASN A 26 -7.143 -9.535 6.984 1.00 0.00 C ATOM 346 CG ASN A 26 -5.633 -9.675 6.992 1.00 0.00 C ATOM 347 OD1 ASN A 26 -5.074 -10.535 6.310 1.00 0.00 O ATOM 348 ND2 ASN A 26 -4.964 -8.828 7.765 1.00 0.00 N ATOM 0 H ASN A 26 -9.465 -7.458 6.351 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.245 -7.458 6.440 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.493 -9.343 7.998 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.591 -10.476 6.665 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.946 -8.874 7.810 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.468 -8.131 8.313 1.00 0.00 H new ATOM 355 N GLN A 27 -7.646 -7.917 3.688 1.00 0.00 N ATOM 356 CA GLN A 27 -7.213 -8.028 2.300 1.00 0.00 C ATOM 357 C GLN A 27 -6.600 -6.719 1.815 1.00 0.00 C ATOM 358 O GLN A 27 -5.568 -6.717 1.143 1.00 0.00 O ATOM 359 CB GLN A 27 -8.392 -8.415 1.406 1.00 0.00 C ATOM 360 CG GLN A 27 -9.636 -7.572 1.639 1.00 0.00 C ATOM 361 CD GLN A 27 -10.864 -8.144 0.959 1.00 0.00 C ATOM 362 OE1 GLN A 27 -11.885 -8.391 1.602 1.00 0.00 O ATOM 363 NE2 GLN A 27 -10.772 -8.357 -0.348 1.00 0.00 N ATOM 0 H GLN A 27 -8.414 -7.263 3.839 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.452 -8.807 2.244 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.091 -8.323 0.362 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.637 -9.463 1.576 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.822 -7.494 2.710 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.459 -6.561 1.271 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.906 -8.138 -0.841 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.567 -8.740 -0.860 1.00 0.00 H new ATOM 372 N TYR A 28 -7.242 -5.608 2.158 1.00 0.00 N ATOM 373 CA TYR A 28 -6.760 -4.292 1.754 1.00 0.00 C ATOM 374 C TYR A 28 -6.369 -3.458 2.971 1.00 0.00 C ATOM 375 O TYR A 28 -6.955 -3.593 4.044 1.00 0.00 O ATOM 376 CB TYR A 28 -7.832 -3.560 0.944 1.00 0.00 C ATOM 377 CG TYR A 28 -7.779 -3.857 -0.537 1.00 0.00 C ATOM 378 CD1 TYR A 28 -6.997 -3.091 -1.392 1.00 0.00 C ATOM 379 CD2 TYR A 28 -8.512 -4.904 -1.083 1.00 0.00 C ATOM 380 CE1 TYR A 28 -6.946 -3.358 -2.747 1.00 0.00 C ATOM 381 CE2 TYR A 28 -8.466 -5.180 -2.436 1.00 0.00 C ATOM 382 CZ TYR A 28 -7.682 -4.404 -3.263 1.00 0.00 C ATOM 383 OH TYR A 28 -7.635 -4.674 -4.612 1.00 0.00 O ATOM 0 H TYR A 28 -8.097 -5.592 2.714 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.876 -4.432 1.132 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.815 -3.835 1.326 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.720 -2.486 1.095 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.418 -2.272 -0.991 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.129 -5.513 -0.438 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.334 -2.751 -3.398 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -9.041 -5.999 -2.843 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.209 -5.443 -4.812 1.00 0.00 H new ATOM 393 N ALA A 29 -5.374 -2.595 2.793 1.00 0.00 N ATOM 394 CA ALA A 29 -4.905 -1.737 3.874 1.00 0.00 C ATOM 395 C ALA A 29 -5.168 -0.268 3.562 1.00 0.00 C ATOM 396 O ALA A 29 -4.811 0.224 2.491 1.00 0.00 O ATOM 397 CB ALA A 29 -3.422 -1.968 4.126 1.00 0.00 C ATOM 0 H ALA A 29 -4.877 -2.472 1.911 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.460 -1.995 4.776 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.085 -1.321 4.936 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.258 -3.010 4.402 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.859 -1.739 3.221 1.00 0.00 H new ATOM 403 N THR A 30 -5.795 0.429 4.504 1.00 0.00 N ATOM 404 CA THR A 30 -6.108 1.842 4.329 1.00 0.00 C ATOM 405 C THR A 30 -4.970 2.723 4.831 1.00 0.00 C ATOM 406 O THR A 30 -4.685 2.764 6.028 1.00 0.00 O ATOM 407 CB THR A 30 -7.404 2.226 5.067 1.00 0.00 C ATOM 408 OG1 THR A 30 -8.416 1.242 4.825 1.00 0.00 O ATOM 409 CG2 THR A 30 -7.899 3.592 4.616 1.00 0.00 C ATOM 0 H THR A 30 -6.096 0.038 5.397 1.00 0.00 H new ATOM 0 HA THR A 30 -6.246 2.005 3.260 1.00 0.00 H new ATOM 0 HB THR A 30 -7.189 2.270 6.135 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.412 0.995 3.877 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.815 3.842 5.151 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.138 4.343 4.829 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.098 3.571 3.545 1.00 0.00 H new ATOM 417 N CYS A 31 -4.323 3.428 3.909 1.00 0.00 N ATOM 418 CA CYS A 31 -3.216 4.310 4.258 1.00 0.00 C ATOM 419 C CYS A 31 -3.675 5.409 5.212 1.00 0.00 C ATOM 420 O CYS A 31 -4.589 6.173 4.901 1.00 0.00 O ATOM 421 CB CYS A 31 -2.615 4.933 2.996 1.00 0.00 C ATOM 422 SG CYS A 31 -0.958 5.650 3.238 1.00 0.00 S ATOM 0 H CYS A 31 -4.547 3.406 2.914 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.454 3.714 4.759 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.560 4.171 2.219 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.286 5.711 2.633 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.064 4.708 3.175 1.00 0.00 H new ATOM 427 N ARG A 32 -3.035 5.482 6.374 1.00 0.00 N ATOM 428 CA ARG A 32 -3.378 6.486 7.374 1.00 0.00 C ATOM 429 C ARG A 32 -2.740 7.830 7.035 1.00 0.00 C ATOM 430 O ARG A 32 -2.985 8.833 7.708 1.00 0.00 O ATOM 431 CB ARG A 32 -2.925 6.030 8.762 1.00 0.00 C ATOM 432 CG ARG A 32 -3.611 4.761 9.240 1.00 0.00 C ATOM 433 CD ARG A 32 -2.766 4.024 10.268 1.00 0.00 C ATOM 434 NE ARG A 32 -3.585 3.242 11.190 1.00 0.00 N ATOM 435 CZ ARG A 32 -3.084 2.510 12.178 1.00 0.00 C ATOM 436 NH1 ARG A 32 -1.773 2.461 12.373 1.00 0.00 N ATOM 437 NH2 ARG A 32 -3.894 1.825 12.975 1.00 0.00 N ATOM 0 H ARG A 32 -2.276 4.858 6.646 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.461 6.607 7.375 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.847 5.867 8.748 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.117 6.829 9.478 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.579 5.011 9.675 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.803 4.107 8.389 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.066 3.364 9.756 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.172 4.743 10.832 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.598 3.259 11.068 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.147 2.987 11.763 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.391 1.898 13.133 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.903 1.860 12.829 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.508 1.263 13.734 1.00 0.00 H new ATOM 451 N LEU A 33 -1.921 7.844 5.989 1.00 0.00 N ATOM 452 CA LEU A 33 -1.248 9.065 5.561 1.00 0.00 C ATOM 453 C LEU A 33 -2.120 9.857 4.591 1.00 0.00 C ATOM 454 O LEU A 33 -2.393 11.038 4.808 1.00 0.00 O ATOM 455 CB LEU A 33 0.091 8.728 4.902 1.00 0.00 C ATOM 456 CG LEU A 33 1.236 8.375 5.851 1.00 0.00 C ATOM 457 CD1 LEU A 33 2.436 7.859 5.072 1.00 0.00 C ATOM 458 CD2 LEU A 33 1.624 9.583 6.692 1.00 0.00 C ATOM 0 H LEU A 33 -1.707 7.024 5.422 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.068 9.680 6.443 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.062 7.890 4.222 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.399 9.579 4.294 1.00 0.00 H new ATOM 0 HG LEU A 33 0.896 7.585 6.520 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.241 7.613 5.765 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.152 6.967 4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.777 8.627 4.378 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.441 9.313 7.362 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.944 10.394 6.038 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.765 9.908 7.280 1.00 0.00 H new ATOM 470 N CYS A 34 -2.556 9.198 3.523 1.00 0.00 N ATOM 471 CA CYS A 34 -3.398 9.838 2.520 1.00 0.00 C ATOM 472 C CYS A 34 -4.840 9.351 2.630 1.00 0.00 C ATOM 473 O CYS A 34 -5.781 10.140 2.552 1.00 0.00 O ATOM 474 CB CYS A 34 -2.859 9.558 1.116 1.00 0.00 C ATOM 475 SG CYS A 34 -2.756 7.788 0.699 1.00 0.00 S ATOM 0 H CYS A 34 -2.340 8.220 3.330 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.381 10.913 2.700 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.499 10.056 0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.867 10.000 1.024 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.064 7.168 1.608 1.00 0.00 H new ATOM 480 N GLY A 35 -5.005 8.044 2.813 1.00 0.00 N ATOM 481 CA GLY A 35 -6.335 7.474 2.930 1.00 0.00 C ATOM 482 C GLY A 35 -6.716 6.639 1.724 1.00 0.00 C ATOM 483 O GLY A 35 -7.891 6.555 1.365 1.00 0.00 O ATOM 0 H GLY A 35 -4.242 7.370 2.882 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.384 6.856 3.826 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.061 8.277 3.056 1.00 0.00 H new ATOM 487 N ARG A 36 -5.721 6.021 1.095 1.00 0.00 N ATOM 488 CA ARG A 36 -5.959 5.191 -0.080 1.00 0.00 C ATOM 489 C ARG A 36 -5.868 3.710 0.274 1.00 0.00 C ATOM 490 O ARG A 36 -5.333 3.344 1.320 1.00 0.00 O ATOM 491 CB ARG A 36 -4.949 5.526 -1.179 1.00 0.00 C ATOM 492 CG ARG A 36 -5.365 6.701 -2.050 1.00 0.00 C ATOM 493 CD ARG A 36 -4.770 6.599 -3.445 1.00 0.00 C ATOM 494 NE ARG A 36 -5.562 5.734 -4.316 1.00 0.00 N ATOM 495 CZ ARG A 36 -5.080 5.150 -5.407 1.00 0.00 C ATOM 496 NH1 ARG A 36 -3.816 5.337 -5.760 1.00 0.00 N ATOM 497 NH2 ARG A 36 -5.864 4.378 -6.149 1.00 0.00 N ATOM 0 H ARG A 36 -4.743 6.079 1.379 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.965 5.399 -0.444 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.985 5.748 -0.720 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.807 4.649 -1.810 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.452 6.737 -2.119 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.044 7.632 -1.584 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.705 7.594 -3.885 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.753 6.213 -3.378 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.539 5.570 -4.073 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.211 5.931 -5.193 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.449 4.887 -6.598 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.838 4.233 -5.881 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.493 3.930 -6.987 1.00 0.00 H new ATOM 511 N GLN A 37 -6.396 2.864 -0.605 1.00 0.00 N ATOM 512 CA GLN A 37 -6.376 1.422 -0.384 1.00 0.00 C ATOM 513 C GLN A 37 -5.148 0.790 -1.030 1.00 0.00 C ATOM 514 O GLN A 37 -4.895 0.974 -2.221 1.00 0.00 O ATOM 515 CB GLN A 37 -7.648 0.782 -0.942 1.00 0.00 C ATOM 516 CG GLN A 37 -8.927 1.393 -0.396 1.00 0.00 C ATOM 517 CD GLN A 37 -9.392 0.727 0.885 1.00 0.00 C ATOM 518 OE1 GLN A 37 -8.580 0.339 1.726 1.00 0.00 O ATOM 519 NE2 GLN A 37 -10.703 0.590 1.039 1.00 0.00 N ATOM 0 H GLN A 37 -6.842 3.151 -1.476 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.330 1.244 0.690 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.645 0.876 -2.028 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.638 -0.284 -0.714 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.768 2.455 -0.211 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.712 1.314 -1.148 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -11.339 0.926 0.316 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -11.074 0.148 1.880 1.00 0.00 H new ATOM 528 N VAL A 38 -4.386 0.044 -0.236 1.00 0.00 N ATOM 529 CA VAL A 38 -3.184 -0.617 -0.731 1.00 0.00 C ATOM 530 C VAL A 38 -3.117 -2.064 -0.256 1.00 0.00 C ATOM 531 O VAL A 38 -2.689 -2.341 0.865 1.00 0.00 O ATOM 532 CB VAL A 38 -1.910 0.121 -0.276 1.00 0.00 C ATOM 533 CG1 VAL A 38 -0.668 -0.598 -0.780 1.00 0.00 C ATOM 534 CG2 VAL A 38 -1.932 1.565 -0.755 1.00 0.00 C ATOM 0 H VAL A 38 -4.580 -0.118 0.752 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.237 -0.597 -1.820 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.881 0.124 0.814 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.222 -0.063 -0.449 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.649 -1.613 -0.383 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.685 -0.634 -1.869 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.025 2.072 -0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.984 1.586 -1.844 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.803 2.073 -0.340 1.00 0.00 H new ATOM 544 N SER A 39 -3.542 -2.984 -1.116 1.00 0.00 N ATOM 545 CA SER A 39 -3.534 -4.403 -0.783 1.00 0.00 C ATOM 546 C SER A 39 -2.105 -4.930 -0.685 1.00 0.00 C ATOM 547 O SER A 39 -1.161 -4.284 -1.140 1.00 0.00 O ATOM 548 CB SER A 39 -4.313 -5.199 -1.832 1.00 0.00 C ATOM 549 OG SER A 39 -4.227 -6.592 -1.583 1.00 0.00 O ATOM 0 H SER A 39 -3.896 -2.772 -2.049 1.00 0.00 H new ATOM 0 HA SER A 39 -4.015 -4.526 0.187 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.358 -4.889 -1.826 1.00 0.00 H new ATOM 0 HB3 SER A 39 -3.921 -4.979 -2.825 1.00 0.00 H new ATOM 0 HG SER A 39 -4.629 -6.794 -0.712 1.00 0.00 H new ATOM 555 N ARG A 40 -1.955 -6.109 -0.089 1.00 0.00 N ATOM 556 CA ARG A 40 -0.643 -6.723 0.070 1.00 0.00 C ATOM 557 C ARG A 40 -0.370 -7.721 -1.052 1.00 0.00 C ATOM 558 O ARG A 40 0.664 -7.657 -1.716 1.00 0.00 O ATOM 559 CB ARG A 40 -0.545 -7.424 1.426 1.00 0.00 C ATOM 560 CG ARG A 40 -0.604 -6.472 2.609 1.00 0.00 C ATOM 561 CD ARG A 40 0.089 -7.058 3.830 1.00 0.00 C ATOM 562 NE ARG A 40 -0.706 -8.111 4.457 1.00 0.00 N ATOM 563 CZ ARG A 40 -0.361 -8.717 5.588 1.00 0.00 C ATOM 564 NH1 ARG A 40 0.758 -8.376 6.212 1.00 0.00 N ATOM 565 NH2 ARG A 40 -1.136 -9.666 6.096 1.00 0.00 N ATOM 0 H ARG A 40 -2.726 -6.657 0.291 1.00 0.00 H new ATOM 0 HA ARG A 40 0.108 -5.934 0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.356 -8.147 1.511 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.388 -7.986 1.469 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.133 -5.526 2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.644 -6.253 2.850 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.059 -7.461 3.538 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.278 -6.266 4.555 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.573 -8.397 4.002 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.356 -7.647 5.824 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.020 -8.843 7.080 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.997 -9.931 5.618 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.871 -10.131 6.964 1.00 0.00 H new ATOM 579 N GLY A 41 -1.306 -8.643 -1.257 1.00 0.00 N ATOM 580 CA GLY A 41 -1.147 -9.641 -2.298 1.00 0.00 C ATOM 581 C GLY A 41 -0.619 -10.958 -1.764 1.00 0.00 C ATOM 582 O GLY A 41 -0.215 -11.065 -0.606 1.00 0.00 O ATOM 0 H GLY A 41 -2.171 -8.716 -0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.107 -9.809 -2.785 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.465 -9.262 -3.059 1.00 0.00 H new ATOM 586 N PRO A 42 -0.619 -11.991 -2.619 1.00 0.00 N ATOM 587 CA PRO A 42 -0.139 -13.326 -2.248 1.00 0.00 C ATOM 588 C PRO A 42 1.372 -13.364 -2.048 1.00 0.00 C ATOM 589 O PRO A 42 1.945 -14.419 -1.777 1.00 0.00 O ATOM 590 CB PRO A 42 -0.543 -14.193 -3.443 1.00 0.00 C ATOM 591 CG PRO A 42 -0.620 -13.245 -4.590 1.00 0.00 C ATOM 592 CD PRO A 42 -1.086 -11.936 -4.014 1.00 0.00 C ATOM 0 HA PRO A 42 -0.559 -13.661 -1.300 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.189 -14.979 -3.627 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.501 -14.684 -3.270 1.00 0.00 H new ATOM 0 HG2 PRO A 42 0.352 -13.136 -5.072 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.314 -13.606 -5.349 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.658 -11.087 -4.548 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.170 -11.835 -4.071 1.00 0.00 H new ATOM 600 N GLY A 43 2.012 -12.207 -2.183 1.00 0.00 N ATOM 601 CA GLY A 43 3.451 -12.131 -2.013 1.00 0.00 C ATOM 602 C GLY A 43 3.892 -10.829 -1.375 1.00 0.00 C ATOM 603 O GLY A 43 4.377 -9.927 -2.057 1.00 0.00 O ATOM 0 H GLY A 43 1.560 -11.321 -2.407 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.785 -12.965 -1.397 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.935 -12.238 -2.984 1.00 0.00 H new ATOM 607 N VAL A 44 3.722 -10.729 -0.060 1.00 0.00 N ATOM 608 CA VAL A 44 4.105 -9.528 0.672 1.00 0.00 C ATOM 609 C VAL A 44 5.187 -9.833 1.701 1.00 0.00 C ATOM 610 O VAL A 44 5.182 -9.285 2.803 1.00 0.00 O ATOM 611 CB VAL A 44 2.896 -8.896 1.386 1.00 0.00 C ATOM 612 CG1 VAL A 44 2.371 -9.824 2.471 1.00 0.00 C ATOM 613 CG2 VAL A 44 3.269 -7.540 1.967 1.00 0.00 C ATOM 0 H VAL A 44 3.321 -11.466 0.520 1.00 0.00 H new ATOM 0 HA VAL A 44 4.494 -8.822 -0.061 1.00 0.00 H new ATOM 0 HB VAL A 44 2.102 -8.746 0.654 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.517 -9.360 2.964 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.063 -10.769 2.024 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.157 -10.009 3.203 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.403 -7.108 2.468 1.00 0.00 H new ATOM 0 HG22 VAL A 44 4.080 -7.662 2.685 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.592 -6.877 1.165 1.00 0.00 H new ATOM 623 N ASN A 45 6.115 -10.711 1.335 1.00 0.00 N ATOM 624 CA ASN A 45 7.204 -11.090 2.227 1.00 0.00 C ATOM 625 C ASN A 45 8.552 -10.973 1.521 1.00 0.00 C ATOM 626 O ASN A 45 9.414 -11.840 1.658 1.00 0.00 O ATOM 627 CB ASN A 45 7.004 -12.520 2.733 1.00 0.00 C ATOM 628 CG ASN A 45 6.199 -12.572 4.017 1.00 0.00 C ATOM 629 OD1 ASN A 45 6.747 -12.440 5.112 1.00 0.00 O ATOM 630 ND2 ASN A 45 4.891 -12.764 3.889 1.00 0.00 N ATOM 0 H ASN A 45 6.134 -11.174 0.426 1.00 0.00 H new ATOM 0 HA ASN A 45 7.198 -10.407 3.076 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.498 -13.106 1.966 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.977 -12.983 2.898 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.298 -12.807 4.718 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.479 -12.868 2.962 1.00 0.00 H new ATOM 637 N VAL A 46 8.725 -9.893 0.765 1.00 0.00 N ATOM 638 CA VAL A 46 9.968 -9.661 0.038 1.00 0.00 C ATOM 639 C VAL A 46 10.835 -8.627 0.748 1.00 0.00 C ATOM 640 O VAL A 46 11.450 -7.774 0.110 1.00 0.00 O ATOM 641 CB VAL A 46 9.696 -9.185 -1.401 1.00 0.00 C ATOM 642 CG1 VAL A 46 10.972 -9.227 -2.228 1.00 0.00 C ATOM 643 CG2 VAL A 46 8.606 -10.029 -2.044 1.00 0.00 C ATOM 0 H VAL A 46 8.021 -9.166 0.640 1.00 0.00 H new ATOM 0 HA VAL A 46 10.497 -10.613 0.004 1.00 0.00 H new ATOM 0 HB VAL A 46 9.350 -8.152 -1.364 1.00 0.00 H new ATOM 0 HG11 VAL A 46 10.760 -8.887 -3.242 1.00 0.00 H new ATOM 0 HG12 VAL A 46 11.720 -8.576 -1.776 1.00 0.00 H new ATOM 0 HG13 VAL A 46 11.352 -10.248 -2.260 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.427 -9.679 -3.060 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.921 -11.072 -2.070 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.688 -9.942 -1.463 1.00 0.00 H new ATOM 653 N GLY A 47 10.879 -8.711 2.074 1.00 0.00 N ATOM 654 CA GLY A 47 11.674 -7.777 2.850 1.00 0.00 C ATOM 655 C GLY A 47 10.993 -6.434 3.016 1.00 0.00 C ATOM 656 O GLY A 47 10.859 -5.929 4.131 1.00 0.00 O ATOM 0 H GLY A 47 10.379 -9.409 2.625 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.873 -8.204 3.833 1.00 0.00 H new ATOM 0 HA3 GLY A 47 12.639 -7.634 2.363 1.00 0.00 H new ATOM 660 N THR A 48 10.562 -5.849 1.902 1.00 0.00 N ATOM 661 CA THR A 48 9.893 -4.554 1.928 1.00 0.00 C ATOM 662 C THR A 48 8.382 -4.714 1.809 1.00 0.00 C ATOM 663 O THR A 48 7.858 -4.982 0.727 1.00 0.00 O ATOM 664 CB THR A 48 10.393 -3.642 0.792 1.00 0.00 C ATOM 665 OG1 THR A 48 11.812 -3.476 0.885 1.00 0.00 O ATOM 666 CG2 THR A 48 9.713 -2.282 0.852 1.00 0.00 C ATOM 0 H THR A 48 10.665 -6.252 0.971 1.00 0.00 H new ATOM 0 HA THR A 48 10.132 -4.093 2.886 1.00 0.00 H new ATOM 0 HB THR A 48 10.145 -4.114 -0.159 1.00 0.00 H new ATOM 0 HG1 THR A 48 12.122 -2.896 0.158 1.00 0.00 H new ATOM 0 HG21 THR A 48 10.082 -1.655 0.040 1.00 0.00 H new ATOM 0 HG22 THR A 48 8.635 -2.409 0.751 1.00 0.00 H new ATOM 0 HG23 THR A 48 9.934 -1.806 1.807 1.00 0.00 H new ATOM 674 N THR A 49 7.683 -4.546 2.928 1.00 0.00 N ATOM 675 CA THR A 49 6.232 -4.671 2.949 1.00 0.00 C ATOM 676 C THR A 49 5.595 -3.877 1.815 1.00 0.00 C ATOM 677 O THR A 49 5.848 -2.682 1.662 1.00 0.00 O ATOM 678 CB THR A 49 5.646 -4.190 4.290 1.00 0.00 C ATOM 679 OG1 THR A 49 6.526 -4.542 5.363 1.00 0.00 O ATOM 680 CG2 THR A 49 4.274 -4.801 4.531 1.00 0.00 C ATOM 0 H THR A 49 8.100 -4.323 3.832 1.00 0.00 H new ATOM 0 HA THR A 49 6.004 -5.729 2.820 1.00 0.00 H new ATOM 0 HB THR A 49 5.541 -3.106 4.248 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.164 -3.814 5.515 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.880 -4.447 5.484 1.00 0.00 H new ATOM 0 HG22 THR A 49 3.599 -4.507 3.727 1.00 0.00 H new ATOM 0 HG23 THR A 49 4.359 -5.887 4.555 1.00 0.00 H new ATOM 688 N ALA A 50 4.766 -4.548 1.021 1.00 0.00 N ATOM 689 CA ALA A 50 4.091 -3.903 -0.098 1.00 0.00 C ATOM 690 C ALA A 50 3.686 -2.476 0.253 1.00 0.00 C ATOM 691 O ALA A 50 3.599 -1.611 -0.620 1.00 0.00 O ATOM 692 CB ALA A 50 2.871 -4.712 -0.515 1.00 0.00 C ATOM 0 H ALA A 50 4.546 -5.538 1.132 1.00 0.00 H new ATOM 0 HA ALA A 50 4.789 -3.859 -0.934 1.00 0.00 H new ATOM 0 HB1 ALA A 50 2.376 -4.219 -1.352 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.183 -5.712 -0.816 1.00 0.00 H new ATOM 0 HB3 ALA A 50 2.179 -4.785 0.324 1.00 0.00 H new ATOM 698 N LEU A 51 3.440 -2.234 1.536 1.00 0.00 N ATOM 699 CA LEU A 51 3.044 -0.910 2.003 1.00 0.00 C ATOM 700 C LEU A 51 4.143 0.113 1.735 1.00 0.00 C ATOM 701 O LEU A 51 3.885 1.186 1.191 1.00 0.00 O ATOM 702 CB LEU A 51 2.722 -0.951 3.498 1.00 0.00 C ATOM 703 CG LEU A 51 1.758 -2.049 3.948 1.00 0.00 C ATOM 704 CD1 LEU A 51 1.762 -2.175 5.464 1.00 0.00 C ATOM 705 CD2 LEU A 51 0.352 -1.767 3.438 1.00 0.00 C ATOM 0 H LEU A 51 3.508 -2.937 2.271 1.00 0.00 H new ATOM 0 HA LEU A 51 2.152 -0.609 1.454 1.00 0.00 H new ATOM 0 HB2 LEU A 51 3.656 -1.068 4.047 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.302 0.013 3.785 1.00 0.00 H new ATOM 0 HG LEU A 51 2.093 -2.996 3.524 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.070 -2.961 5.766 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.766 -2.425 5.806 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.452 -1.229 5.909 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.320 -2.559 3.768 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.007 -0.811 3.832 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.361 -1.729 2.349 1.00 0.00 H new ATOM 717 N TRP A 52 5.367 -0.228 2.119 1.00 0.00 N ATOM 718 CA TRP A 52 6.506 0.661 1.918 1.00 0.00 C ATOM 719 C TRP A 52 6.503 1.239 0.507 1.00 0.00 C ATOM 720 O TRP A 52 6.559 2.455 0.323 1.00 0.00 O ATOM 721 CB TRP A 52 7.815 -0.089 2.173 1.00 0.00 C ATOM 722 CG TRP A 52 8.064 -0.373 3.623 1.00 0.00 C ATOM 723 CD1 TRP A 52 7.896 -1.567 4.264 1.00 0.00 C ATOM 724 CD2 TRP A 52 8.523 0.554 4.612 1.00 0.00 C ATOM 725 NE1 TRP A 52 8.223 -1.438 5.593 1.00 0.00 N ATOM 726 CE2 TRP A 52 8.612 -0.146 5.831 1.00 0.00 C ATOM 727 CE3 TRP A 52 8.870 1.908 4.587 1.00 0.00 C ATOM 728 CZ2 TRP A 52 9.032 0.463 7.011 1.00 0.00 C ATOM 729 CZ3 TRP A 52 9.286 2.511 5.758 1.00 0.00 C ATOM 730 CH2 TRP A 52 9.365 1.789 6.957 1.00 0.00 C ATOM 0 H TRP A 52 5.597 -1.113 2.571 1.00 0.00 H new ATOM 0 HA TRP A 52 6.423 1.484 2.627 1.00 0.00 H new ATOM 0 HB2 TRP A 52 7.799 -1.030 1.623 1.00 0.00 H new ATOM 0 HB3 TRP A 52 8.644 0.497 1.777 1.00 0.00 H new ATOM 0 HD1 TRP A 52 7.556 -2.479 3.796 1.00 0.00 H new ATOM 0 HE1 TRP A 52 8.183 -2.183 6.289 1.00 0.00 H new ATOM 0 HE3 TRP A 52 8.814 2.473 3.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 9.093 -0.092 7.936 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 9.555 3.557 5.750 1.00 0.00 H new ATOM 0 HH2 TRP A 52 9.695 2.289 7.856 1.00 0.00 H new ATOM 741 N LYS A 53 6.438 0.360 -0.487 1.00 0.00 N ATOM 742 CA LYS A 53 6.427 0.782 -1.883 1.00 0.00 C ATOM 743 C LYS A 53 5.558 2.022 -2.069 1.00 0.00 C ATOM 744 O LYS A 53 5.942 2.962 -2.766 1.00 0.00 O ATOM 745 CB LYS A 53 5.915 -0.350 -2.776 1.00 0.00 C ATOM 746 CG LYS A 53 7.011 -1.279 -3.269 1.00 0.00 C ATOM 747 CD LYS A 53 7.394 -2.300 -2.212 1.00 0.00 C ATOM 748 CE LYS A 53 8.622 -3.097 -2.626 1.00 0.00 C ATOM 749 NZ LYS A 53 8.262 -4.278 -3.458 1.00 0.00 N ATOM 0 H LYS A 53 6.392 -0.650 -0.352 1.00 0.00 H new ATOM 0 HA LYS A 53 7.449 1.029 -2.170 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.178 -0.933 -2.223 1.00 0.00 H new ATOM 0 HB3 LYS A 53 5.401 0.081 -3.636 1.00 0.00 H new ATOM 0 HG2 LYS A 53 6.675 -1.794 -4.169 1.00 0.00 H new ATOM 0 HG3 LYS A 53 7.888 -0.694 -3.546 1.00 0.00 H new ATOM 0 HD2 LYS A 53 7.590 -1.792 -1.268 1.00 0.00 H new ATOM 0 HD3 LYS A 53 6.559 -2.979 -2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 53 9.302 -2.453 -3.184 1.00 0.00 H new ATOM 0 HE3 LYS A 53 9.156 -3.429 -1.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 9.126 -4.795 -3.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 7.634 -4.906 -2.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 7.775 -3.960 -4.320 1.00 0.00 H new ATOM 763 N HIS A 54 4.387 2.019 -1.440 1.00 0.00 N ATOM 764 CA HIS A 54 3.466 3.146 -1.534 1.00 0.00 C ATOM 765 C HIS A 54 4.034 4.374 -0.830 1.00 0.00 C ATOM 766 O HIS A 54 4.003 5.481 -1.368 1.00 0.00 O ATOM 767 CB HIS A 54 2.112 2.776 -0.927 1.00 0.00 C ATOM 768 CG HIS A 54 1.101 3.879 -1.000 1.00 0.00 C ATOM 769 ND1 HIS A 54 0.502 4.274 -2.178 1.00 0.00 N ATOM 770 CD2 HIS A 54 0.584 4.672 -0.033 1.00 0.00 C ATOM 771 CE1 HIS A 54 -0.339 5.262 -1.932 1.00 0.00 C ATOM 772 NE2 HIS A 54 -0.308 5.523 -0.637 1.00 0.00 N ATOM 0 H HIS A 54 4.054 1.249 -0.860 1.00 0.00 H new ATOM 0 HA HIS A 54 3.331 3.385 -2.589 1.00 0.00 H new ATOM 0 HB2 HIS A 54 1.719 1.900 -1.443 1.00 0.00 H new ATOM 0 HB3 HIS A 54 2.256 2.494 0.116 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.828 4.641 1.019 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -0.948 5.770 -2.665 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -0.857 6.240 -0.163 1.00 0.00 H new ATOM 780 N LEU A 55 4.553 4.171 0.376 1.00 0.00 N ATOM 781 CA LEU A 55 5.128 5.262 1.155 1.00 0.00 C ATOM 782 C LEU A 55 6.239 5.960 0.376 1.00 0.00 C ATOM 783 O LEU A 55 6.254 7.185 0.259 1.00 0.00 O ATOM 784 CB LEU A 55 5.675 4.734 2.483 1.00 0.00 C ATOM 785 CG LEU A 55 4.642 4.158 3.452 1.00 0.00 C ATOM 786 CD1 LEU A 55 5.328 3.362 4.552 1.00 0.00 C ATOM 787 CD2 LEU A 55 3.791 5.270 4.048 1.00 0.00 C ATOM 0 H LEU A 55 4.587 3.261 0.836 1.00 0.00 H new ATOM 0 HA LEU A 55 4.339 5.987 1.357 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.413 3.961 2.268 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.201 5.546 2.985 1.00 0.00 H new ATOM 0 HG LEU A 55 3.988 3.485 2.898 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.577 2.960 5.232 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.893 2.542 4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 55 6.006 4.013 5.104 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.061 4.841 4.735 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.431 5.968 4.587 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.270 5.798 3.249 1.00 0.00 H new ATOM 799 N LYS A 56 7.166 5.172 -0.156 1.00 0.00 N ATOM 800 CA LYS A 56 8.280 5.712 -0.927 1.00 0.00 C ATOM 801 C LYS A 56 7.819 6.152 -2.313 1.00 0.00 C ATOM 802 O LYS A 56 8.563 6.801 -3.049 1.00 0.00 O ATOM 803 CB LYS A 56 9.392 4.670 -1.055 1.00 0.00 C ATOM 804 CG LYS A 56 9.894 4.149 0.281 1.00 0.00 C ATOM 805 CD LYS A 56 10.334 2.698 0.184 1.00 0.00 C ATOM 806 CE LYS A 56 11.479 2.397 1.139 1.00 0.00 C ATOM 807 NZ LYS A 56 10.986 1.967 2.477 1.00 0.00 N ATOM 0 H LYS A 56 7.168 4.156 -0.068 1.00 0.00 H new ATOM 0 HA LYS A 56 8.667 6.583 -0.398 1.00 0.00 H new ATOM 0 HB2 LYS A 56 9.026 3.832 -1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.227 5.107 -1.602 1.00 0.00 H new ATOM 0 HG2 LYS A 56 10.729 4.761 0.621 1.00 0.00 H new ATOM 0 HG3 LYS A 56 9.106 4.242 1.028 1.00 0.00 H new ATOM 0 HD2 LYS A 56 9.490 2.045 0.409 1.00 0.00 H new ATOM 0 HD3 LYS A 56 10.644 2.478 -0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 56 12.109 1.615 0.716 1.00 0.00 H new ATOM 0 HE3 LYS A 56 12.103 3.284 1.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 11.412 2.566 3.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 9.951 2.059 2.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 11.251 0.975 2.642 1.00 0.00 H new ATOM 821 N SER A 57 6.587 5.795 -2.663 1.00 0.00 N ATOM 822 CA SER A 57 6.028 6.151 -3.962 1.00 0.00 C ATOM 823 C SER A 57 5.468 7.570 -3.942 1.00 0.00 C ATOM 824 O SER A 57 5.637 8.329 -4.896 1.00 0.00 O ATOM 825 CB SER A 57 4.929 5.162 -4.357 1.00 0.00 C ATOM 826 OG SER A 57 4.297 5.556 -5.562 1.00 0.00 O ATOM 0 H SER A 57 5.957 5.260 -2.065 1.00 0.00 H new ATOM 0 HA SER A 57 6.829 6.106 -4.699 1.00 0.00 H new ATOM 0 HB2 SER A 57 5.357 4.167 -4.476 1.00 0.00 H new ATOM 0 HB3 SER A 57 4.189 5.098 -3.559 1.00 0.00 H new ATOM 0 HG SER A 57 3.600 4.907 -5.793 1.00 0.00 H new ATOM 832 N MET A 58 4.800 7.920 -2.848 1.00 0.00 N ATOM 833 CA MET A 58 4.215 9.248 -2.703 1.00 0.00 C ATOM 834 C MET A 58 4.679 9.907 -1.408 1.00 0.00 C ATOM 835 O MET A 58 4.856 11.125 -1.348 1.00 0.00 O ATOM 836 CB MET A 58 2.688 9.161 -2.725 1.00 0.00 C ATOM 837 CG MET A 58 2.090 8.632 -1.432 1.00 0.00 C ATOM 838 SD MET A 58 0.350 9.067 -1.242 1.00 0.00 S ATOM 839 CE MET A 58 -0.265 8.734 -2.890 1.00 0.00 C ATOM 0 H MET A 58 4.650 7.303 -2.049 1.00 0.00 H new ATOM 0 HA MET A 58 4.549 9.859 -3.542 1.00 0.00 H new ATOM 0 HB2 MET A 58 2.279 10.151 -2.926 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.381 8.516 -3.548 1.00 0.00 H new ATOM 0 HG2 MET A 58 2.194 7.547 -1.405 1.00 0.00 H new ATOM 0 HG3 MET A 58 2.654 9.027 -0.587 1.00 0.00 H new ATOM 0 HE1 MET A 58 -1.352 8.660 -2.865 1.00 0.00 H new ATOM 0 HE2 MET A 58 0.028 9.544 -3.558 1.00 0.00 H new ATOM 0 HE3 MET A 58 0.154 7.795 -3.252 1.00 0.00 H new ATOM 849 N HIS A 59 4.874 9.097 -0.373 1.00 0.00 N ATOM 850 CA HIS A 59 5.319 9.602 0.921 1.00 0.00 C ATOM 851 C HIS A 59 6.838 9.531 1.040 1.00 0.00 C ATOM 852 O HIS A 59 7.385 9.532 2.143 1.00 0.00 O ATOM 853 CB HIS A 59 4.669 8.807 2.054 1.00 0.00 C ATOM 854 CG HIS A 59 3.172 8.811 2.007 1.00 0.00 C ATOM 855 ND1 HIS A 59 2.417 9.951 2.186 1.00 0.00 N ATOM 856 CD2 HIS A 59 2.289 7.807 1.798 1.00 0.00 C ATOM 857 CE1 HIS A 59 1.135 9.647 2.091 1.00 0.00 C ATOM 858 NE2 HIS A 59 1.030 8.352 1.855 1.00 0.00 N ATOM 0 H HIS A 59 4.731 8.088 -0.405 1.00 0.00 H new ATOM 0 HA HIS A 59 5.015 10.646 0.999 1.00 0.00 H new ATOM 0 HB2 HIS A 59 5.023 7.777 2.013 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.995 9.218 3.009 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.530 6.769 1.619 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.312 10.340 2.190 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.156 7.840 1.735 1.00 0.00 H new ATOM 866 N ARG A 60 7.514 9.467 -0.102 1.00 0.00 N ATOM 867 CA ARG A 60 8.970 9.393 -0.126 1.00 0.00 C ATOM 868 C ARG A 60 9.582 10.434 0.806 1.00 0.00 C ATOM 869 O ARG A 60 10.551 10.155 1.511 1.00 0.00 O ATOM 870 CB ARG A 60 9.489 9.599 -1.550 1.00 0.00 C ATOM 871 CG ARG A 60 10.999 9.753 -1.631 1.00 0.00 C ATOM 872 CD ARG A 60 11.407 10.636 -2.800 1.00 0.00 C ATOM 873 NE ARG A 60 11.260 9.951 -4.081 1.00 0.00 N ATOM 874 CZ ARG A 60 11.109 10.584 -5.240 1.00 0.00 C ATOM 875 NH1 ARG A 60 11.087 11.909 -5.277 1.00 0.00 N ATOM 876 NH2 ARG A 60 10.981 9.891 -6.364 1.00 0.00 N ATOM 0 H ARG A 60 7.077 9.465 -1.023 1.00 0.00 H new ATOM 0 HA ARG A 60 9.265 8.402 0.220 1.00 0.00 H new ATOM 0 HB2 ARG A 60 9.185 8.752 -2.165 1.00 0.00 H new ATOM 0 HB3 ARG A 60 9.018 10.486 -1.975 1.00 0.00 H new ATOM 0 HG2 ARG A 60 11.372 10.183 -0.701 1.00 0.00 H new ATOM 0 HG3 ARG A 60 11.461 8.771 -1.737 1.00 0.00 H new ATOM 0 HD2 ARG A 60 10.799 11.540 -2.801 1.00 0.00 H new ATOM 0 HD3 ARG A 60 12.443 10.949 -2.673 1.00 0.00 H new ATOM 0 HE ARG A 60 11.274 8.931 -4.087 1.00 0.00 H new ATOM 0 HH11 ARG A 60 11.186 12.445 -4.415 1.00 0.00 H new ATOM 0 HH12 ARG A 60 10.971 12.392 -6.168 1.00 0.00 H new ATOM 0 HH21 ARG A 60 10.998 8.871 -6.339 1.00 0.00 H new ATOM 0 HH22 ARG A 60 10.865 10.378 -7.253 1.00 0.00 H new ATOM 890 N GLU A 61 9.010 11.634 0.802 1.00 0.00 N ATOM 891 CA GLU A 61 9.502 12.717 1.646 1.00 0.00 C ATOM 892 C GLU A 61 9.174 12.454 3.113 1.00 0.00 C ATOM 893 O GLU A 61 10.023 12.620 3.988 1.00 0.00 O ATOM 894 CB GLU A 61 8.894 14.051 1.207 1.00 0.00 C ATOM 895 CG GLU A 61 9.404 14.539 -0.138 1.00 0.00 C ATOM 896 CD GLU A 61 8.801 15.869 -0.543 1.00 0.00 C ATOM 897 OE1 GLU A 61 7.688 16.185 -0.073 1.00 0.00 O ATOM 898 OE2 GLU A 61 9.442 16.596 -1.331 1.00 0.00 O ATOM 0 H GLU A 61 8.206 11.881 0.224 1.00 0.00 H new ATOM 0 HA GLU A 61 10.585 12.766 1.537 1.00 0.00 H new ATOM 0 HB2 GLU A 61 7.810 13.948 1.159 1.00 0.00 H new ATOM 0 HB3 GLU A 61 9.110 14.805 1.963 1.00 0.00 H new ATOM 0 HG2 GLU A 61 10.489 14.633 -0.098 1.00 0.00 H new ATOM 0 HG3 GLU A 61 9.177 13.794 -0.901 1.00 0.00 H new ATOM 905 N GLU A 62 7.937 12.044 3.373 1.00 0.00 N ATOM 906 CA GLU A 62 7.496 11.760 4.734 1.00 0.00 C ATOM 907 C GLU A 62 8.467 10.812 5.433 1.00 0.00 C ATOM 908 O GLU A 62 8.872 11.049 6.572 1.00 0.00 O ATOM 909 CB GLU A 62 6.092 11.154 4.723 1.00 0.00 C ATOM 910 CG GLU A 62 5.282 11.473 5.969 1.00 0.00 C ATOM 911 CD GLU A 62 5.454 12.909 6.425 1.00 0.00 C ATOM 912 OE1 GLU A 62 5.135 13.824 5.637 1.00 0.00 O ATOM 913 OE2 GLU A 62 5.909 13.118 7.569 1.00 0.00 O ATOM 0 H GLU A 62 7.222 11.901 2.660 1.00 0.00 H new ATOM 0 HA GLU A 62 7.473 12.700 5.285 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.555 11.518 3.847 1.00 0.00 H new ATOM 0 HB3 GLU A 62 6.173 10.072 4.620 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.227 11.283 5.771 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.581 10.802 6.774 1.00 0.00 H new ATOM 920 N LEU A 63 8.835 9.738 4.743 1.00 0.00 N ATOM 921 CA LEU A 63 9.757 8.753 5.296 1.00 0.00 C ATOM 922 C LEU A 63 11.099 9.393 5.636 1.00 0.00 C ATOM 923 O LEU A 63 11.488 9.458 6.802 1.00 0.00 O ATOM 924 CB LEU A 63 9.963 7.605 4.306 1.00 0.00 C ATOM 925 CG LEU A 63 8.701 6.861 3.869 1.00 0.00 C ATOM 926 CD1 LEU A 63 9.023 5.865 2.765 1.00 0.00 C ATOM 927 CD2 LEU A 63 8.060 6.156 5.055 1.00 0.00 C ATOM 0 H LEU A 63 8.509 9.527 3.800 1.00 0.00 H new ATOM 0 HA LEU A 63 9.320 8.359 6.214 1.00 0.00 H new ATOM 0 HB2 LEU A 63 10.453 8.002 3.417 1.00 0.00 H new ATOM 0 HB3 LEU A 63 10.649 6.885 4.753 1.00 0.00 H new ATOM 0 HG LEU A 63 7.991 7.589 3.477 1.00 0.00 H new ATOM 0 HD11 LEU A 63 8.112 5.345 2.467 1.00 0.00 H new ATOM 0 HD12 LEU A 63 9.436 6.394 1.906 1.00 0.00 H new ATOM 0 HD13 LEU A 63 9.752 5.141 3.129 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.163 5.632 4.725 1.00 0.00 H new ATOM 0 HD22 LEU A 63 8.765 5.439 5.477 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.792 6.891 5.814 1.00 0.00 H new ATOM 939 N GLU A 64 11.800 9.866 4.611 1.00 0.00 N ATOM 940 CA GLU A 64 13.098 10.503 4.802 1.00 0.00 C ATOM 941 C GLU A 64 13.044 11.515 5.943 1.00 0.00 C ATOM 942 O GLU A 64 13.825 11.442 6.891 1.00 0.00 O ATOM 943 CB GLU A 64 13.547 11.194 3.513 1.00 0.00 C ATOM 944 CG GLU A 64 13.680 10.249 2.330 1.00 0.00 C ATOM 945 CD GLU A 64 14.376 10.891 1.146 1.00 0.00 C ATOM 946 OE1 GLU A 64 13.786 11.809 0.538 1.00 0.00 O ATOM 947 OE2 GLU A 64 15.509 10.476 0.827 1.00 0.00 O ATOM 0 H GLU A 64 11.491 9.820 3.640 1.00 0.00 H new ATOM 0 HA GLU A 64 13.820 9.728 5.060 1.00 0.00 H new ATOM 0 HB2 GLU A 64 12.832 11.978 3.263 1.00 0.00 H new ATOM 0 HB3 GLU A 64 14.506 11.682 3.687 1.00 0.00 H new ATOM 0 HG2 GLU A 64 14.237 9.364 2.638 1.00 0.00 H new ATOM 0 HG3 GLU A 64 12.689 9.912 2.025 1.00 0.00 H new ATOM 954 N LYS A 65 12.116 12.461 5.843 1.00 0.00 N ATOM 955 CA LYS A 65 11.958 13.489 6.864 1.00 0.00 C ATOM 956 C LYS A 65 11.902 12.869 8.257 1.00 0.00 C ATOM 957 O LYS A 65 12.568 13.334 9.181 1.00 0.00 O ATOM 958 CB LYS A 65 10.688 14.303 6.606 1.00 0.00 C ATOM 959 CG LYS A 65 10.621 15.595 7.402 1.00 0.00 C ATOM 960 CD LYS A 65 9.260 16.260 7.273 1.00 0.00 C ATOM 961 CE LYS A 65 8.207 15.539 8.100 1.00 0.00 C ATOM 962 NZ LYS A 65 6.835 15.762 7.567 1.00 0.00 N ATOM 0 H LYS A 65 11.462 12.537 5.064 1.00 0.00 H new ATOM 0 HA LYS A 65 12.823 14.150 6.814 1.00 0.00 H new ATOM 0 HB2 LYS A 65 10.626 14.537 5.543 1.00 0.00 H new ATOM 0 HB3 LYS A 65 9.819 13.691 6.848 1.00 0.00 H new ATOM 0 HG2 LYS A 65 10.828 15.388 8.452 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.395 16.279 7.054 1.00 0.00 H new ATOM 0 HD2 LYS A 65 9.329 17.299 7.596 1.00 0.00 H new ATOM 0 HD3 LYS A 65 8.957 16.271 6.226 1.00 0.00 H new ATOM 0 HE2 LYS A 65 8.423 14.471 8.111 1.00 0.00 H new ATOM 0 HE3 LYS A 65 8.256 15.885 9.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 6.256 14.914 7.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 6.403 16.575 8.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 6.886 15.953 6.546 1.00 0.00 H new ATOM 976 N SER A 66 11.103 11.815 8.398 1.00 0.00 N ATOM 977 CA SER A 66 10.959 11.132 9.679 1.00 0.00 C ATOM 978 C SER A 66 12.284 10.516 10.118 1.00 0.00 C ATOM 979 O SER A 66 12.697 10.660 11.268 1.00 0.00 O ATOM 980 CB SER A 66 9.885 10.047 9.583 1.00 0.00 C ATOM 981 OG SER A 66 9.557 9.540 10.865 1.00 0.00 O ATOM 0 H SER A 66 10.546 11.416 7.642 1.00 0.00 H new ATOM 0 HA SER A 66 10.657 11.868 10.424 1.00 0.00 H new ATOM 0 HB2 SER A 66 8.992 10.456 9.111 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.239 9.236 8.947 1.00 0.00 H new ATOM 0 HG SER A 66 9.662 8.566 10.868 1.00 0.00 H new ATOM 987 N GLY A 67 12.945 9.828 9.192 1.00 0.00 N ATOM 988 CA GLY A 67 14.216 9.199 9.502 1.00 0.00 C ATOM 989 C GLY A 67 14.155 7.688 9.400 1.00 0.00 C ATOM 990 O GLY A 67 14.605 6.979 10.301 1.00 0.00 O ATOM 0 H GLY A 67 12.623 9.695 8.233 1.00 0.00 H new ATOM 0 HA2 GLY A 67 14.980 9.575 8.822 1.00 0.00 H new ATOM 0 HA3 GLY A 67 14.521 9.480 10.510 1.00 0.00 H new ATOM 994 N HIS A 68 13.596 7.193 8.301 1.00 0.00 N ATOM 995 CA HIS A 68 13.476 5.755 8.085 1.00 0.00 C ATOM 996 C HIS A 68 14.415 5.293 6.974 1.00 0.00 C ATOM 997 O HIS A 68 14.018 4.543 6.084 1.00 0.00 O ATOM 998 CB HIS A 68 12.034 5.388 7.735 1.00 0.00 C ATOM 999 CG HIS A 68 11.071 5.602 8.862 1.00 0.00 C ATOM 1000 ND1 HIS A 68 9.883 4.912 8.978 1.00 0.00 N ATOM 1001 CD2 HIS A 68 11.127 6.435 9.928 1.00 0.00 C ATOM 1002 CE1 HIS A 68 9.249 5.312 10.066 1.00 0.00 C ATOM 1003 NE2 HIS A 68 9.983 6.235 10.660 1.00 0.00 N ATOM 0 H HIS A 68 13.219 7.766 7.546 1.00 0.00 H new ATOM 0 HA HIS A 68 13.757 5.249 9.009 1.00 0.00 H new ATOM 0 HB2 HIS A 68 11.715 5.981 6.878 1.00 0.00 H new ATOM 0 HB3 HIS A 68 11.998 4.342 7.431 1.00 0.00 H new ATOM 0 HD1 HIS A 68 9.546 4.204 8.326 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.923 7.127 10.159 1.00 0.00 H new ATOM 0 HE1 HIS A 68 8.293 4.946 10.411 1.00 0.00 H new ATOM 1011 N GLY A 69 15.664 5.747 7.034 1.00 0.00 N ATOM 1012 CA GLY A 69 16.639 5.370 6.027 1.00 0.00 C ATOM 1013 C GLY A 69 16.970 3.891 6.066 1.00 0.00 C ATOM 1014 O GLY A 69 16.711 3.166 5.106 1.00 0.00 O ATOM 0 H GLY A 69 16.017 6.369 7.761 1.00 0.00 H new ATOM 0 HA2 GLY A 69 16.255 5.627 5.040 1.00 0.00 H new ATOM 0 HA3 GLY A 69 17.552 5.948 6.175 1.00 0.00 H new ATOM 1018 N GLN A 70 17.546 3.444 7.177 1.00 0.00 N ATOM 1019 CA GLN A 70 17.915 2.043 7.335 1.00 0.00 C ATOM 1020 C GLN A 70 16.704 1.201 7.724 1.00 0.00 C ATOM 1021 O GLN A 70 16.774 0.382 8.640 1.00 0.00 O ATOM 1022 CB GLN A 70 19.012 1.898 8.392 1.00 0.00 C ATOM 1023 CG GLN A 70 18.567 2.298 9.789 1.00 0.00 C ATOM 1024 CD GLN A 70 19.733 2.504 10.736 1.00 0.00 C ATOM 1025 OE1 GLN A 70 20.888 2.565 10.313 1.00 0.00 O ATOM 1026 NE2 GLN A 70 19.436 2.612 12.026 1.00 0.00 N ATOM 0 H GLN A 70 17.767 4.032 7.981 1.00 0.00 H new ATOM 0 HA GLN A 70 18.292 1.683 6.378 1.00 0.00 H new ATOM 0 HB2 GLN A 70 19.352 0.863 8.411 1.00 0.00 H new ATOM 0 HB3 GLN A 70 19.867 2.510 8.103 1.00 0.00 H new ATOM 0 HG2 GLN A 70 17.984 3.217 9.731 1.00 0.00 H new ATOM 0 HG3 GLN A 70 17.909 1.528 10.191 1.00 0.00 H new ATOM 0 HE21 GLN A 70 18.465 2.556 12.332 1.00 0.00 H new ATOM 0 HE22 GLN A 70 20.179 2.751 12.711 1.00 0.00 H new ATOM 1035 N SER A 71 15.595 1.409 7.022 1.00 0.00 N ATOM 1036 CA SER A 71 14.367 0.672 7.296 1.00 0.00 C ATOM 1037 C SER A 71 14.102 -0.366 6.210 1.00 0.00 C ATOM 1038 O SER A 71 13.673 -1.483 6.495 1.00 0.00 O ATOM 1039 CB SER A 71 13.182 1.634 7.399 1.00 0.00 C ATOM 1040 OG SER A 71 13.249 2.400 8.589 1.00 0.00 O ATOM 0 H SER A 71 15.522 2.082 6.259 1.00 0.00 H new ATOM 0 HA SER A 71 14.488 0.154 8.247 1.00 0.00 H new ATOM 0 HB2 SER A 71 13.173 2.299 6.535 1.00 0.00 H new ATOM 0 HB3 SER A 71 12.249 1.071 7.378 1.00 0.00 H new ATOM 0 HG SER A 71 12.342 2.627 8.883 1.00 0.00 H new