USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 274 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 33 ASN : amide:sc= -0.405 X(o=-0.4,f=-0.035) USER MOD Set 1.2: A 34 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 32 HIS : no HE2:sc= 1.27 K(o=1.1,f=-5.3!) USER MOD Set 2.2: B 117 TYR OH : rot 180:sc= -0.179 USER MOD Single : A 15 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0674) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN :FLIP amide:sc= 0 F(o=-1.4,f=0) USER MOD Single : A 35 LYS NZ :NH3+ -162:sc= 1.26 (180deg=1.22) USER MOD Single : A 36 THR OG1 : rot 110:sc= -0.0318 USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.06 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.104 USER MOD Single : B 118 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N PRO A 14 8.373 -0.455 4.706 1.00 15.00 N ATOM 41 CA PRO A 14 7.695 -0.316 5.995 1.00 15.00 C ATOM 42 C PRO A 14 6.907 -1.574 6.362 1.00 15.00 C ATOM 43 O PRO A 14 6.088 -2.056 5.579 1.00 15.00 O ATOM 44 CB PRO A 14 6.761 0.849 5.708 1.00 15.00 C ATOM 45 CG PRO A 14 7.572 1.722 4.835 1.00 15.00 C ATOM 46 CD PRO A 14 8.198 0.760 3.872 1.00 15.00 C ATOM 0 HA PRO A 14 8.371 -0.162 6.836 1.00 15.00 H new ATOM 0 HB2 PRO A 14 5.847 0.520 5.213 1.00 15.00 H new ATOM 0 HB3 PRO A 14 6.461 1.360 6.623 1.00 15.00 H new ATOM 0 HG2 PRO A 14 6.957 2.461 4.322 1.00 15.00 H new ATOM 0 HG3 PRO A 14 8.324 2.271 5.402 1.00 15.00 H new ATOM 0 HD2 PRO A 14 7.557 0.573 3.010 1.00 15.00 H new ATOM 0 HD3 PRO A 14 9.149 1.130 3.488 1.00 15.00 H new ATOM 54 N LYS A 15 7.154 -2.091 7.557 1.00 15.00 N ATOM 55 CA LYS A 15 6.620 -3.389 7.974 1.00 15.00 C ATOM 56 C LYS A 15 5.129 -3.342 8.304 1.00 15.00 C ATOM 57 O LYS A 15 4.575 -4.300 8.842 1.00 15.00 O ATOM 58 CB LYS A 15 7.413 -3.908 9.173 1.00 15.00 C ATOM 59 CG LYS A 15 8.832 -4.344 8.824 1.00 15.00 C ATOM 60 CD LYS A 15 8.894 -5.800 8.371 1.00 15.00 C ATOM 61 CE LYS A 15 8.170 -6.034 7.051 1.00 15.00 C ATOM 62 NZ LYS A 15 8.826 -5.340 5.909 1.00 15.00 N1+ ATOM 0 H LYS A 15 7.726 -1.630 8.264 1.00 15.00 H new ATOM 0 HA LYS A 15 6.729 -4.070 7.130 1.00 15.00 H new ATOM 0 HB2 LYS A 15 7.458 -3.128 9.933 1.00 15.00 H new ATOM 0 HB3 LYS A 15 6.880 -4.751 9.613 1.00 15.00 H new ATOM 0 HG2 LYS A 15 9.223 -3.703 8.034 1.00 15.00 H new ATOM 0 HG3 LYS A 15 9.476 -4.208 9.693 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.937 -6.100 8.268 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.454 -6.435 9.140 1.00 15.00 H new ATOM 0 HE2 LYS A 15 8.130 -7.104 6.847 1.00 15.00 H new ATOM 0 HE3 LYS A 15 7.140 -5.688 7.139 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 8.379 -5.638 5.019 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 8.722 -4.311 6.022 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 9.836 -5.585 5.888 1.00 15.00 H new ATOM 76 N GLY A 16 4.483 -2.242 7.976 1.00 15.00 N ATOM 77 CA GLY A 16 3.047 -2.171 8.110 1.00 15.00 C ATOM 78 C GLY A 16 2.357 -2.352 6.775 1.00 15.00 C ATOM 79 O GLY A 16 1.160 -2.630 6.720 1.00 15.00 O ATOM 0 H GLY A 16 4.925 -1.395 7.619 1.00 15.00 H new ATOM 0 HA2 GLY A 16 2.707 -2.939 8.804 1.00 15.00 H new ATOM 0 HA3 GLY A 16 2.767 -1.208 8.538 1.00 15.00 H new ATOM 83 N TRP A 17 3.131 -2.233 5.701 1.00 15.00 N ATOM 84 CA TRP A 17 2.583 -2.200 4.350 1.00 15.00 C ATOM 85 C TRP A 17 2.825 -3.511 3.602 1.00 15.00 C ATOM 86 O TRP A 17 3.937 -4.035 3.574 1.00 15.00 O ATOM 87 CB TRP A 17 3.207 -1.039 3.571 1.00 15.00 C ATOM 88 CG TRP A 17 2.831 0.320 4.080 1.00 15.00 C ATOM 89 CD1 TRP A 17 3.383 0.945 5.149 1.00 15.00 C ATOM 90 CD2 TRP A 17 1.841 1.228 3.552 1.00 15.00 C ATOM 91 NE1 TRP A 17 2.841 2.194 5.310 1.00 15.00 N ATOM 92 CE2 TRP A 17 1.891 2.393 4.347 1.00 15.00 C ATOM 93 CE3 TRP A 17 0.925 1.188 2.489 1.00 15.00 C ATOM 94 CZ2 TRP A 17 1.074 3.496 4.111 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.117 2.282 2.266 1.00 15.00 C ATOM 96 CH2 TRP A 17 0.199 3.423 3.066 1.00 15.00 C ATOM 0 H TRP A 17 4.147 -2.157 5.742 1.00 15.00 H new ATOM 0 HA TRP A 17 1.505 -2.060 4.432 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.292 -1.138 3.602 1.00 15.00 H new ATOM 0 HB3 TRP A 17 2.909 -1.117 2.525 1.00 15.00 H new ATOM 0 HD1 TRP A 17 4.144 0.518 5.785 1.00 15.00 H new ATOM 0 HE1 TRP A 17 3.104 2.866 6.031 1.00 15.00 H new ATOM 0 HE3 TRP A 17 0.855 0.315 1.857 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 1.131 4.377 4.733 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.595 2.256 1.455 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -0.443 4.265 2.854 1.00 15.00 H new ATOM 107 N GLU A 18 1.765 -4.015 2.994 1.00 15.00 N ATOM 108 CA GLU A 18 1.815 -5.191 2.137 1.00 15.00 C ATOM 109 C GLU A 18 1.603 -4.760 0.681 1.00 15.00 C ATOM 110 O GLU A 18 0.897 -3.783 0.419 1.00 15.00 O ATOM 111 CB GLU A 18 0.725 -6.182 2.571 1.00 15.00 C ATOM 112 CG GLU A 18 0.632 -7.433 1.710 1.00 15.00 C ATOM 113 CD GLU A 18 1.920 -8.238 1.685 1.00 15.00 C ATOM 114 OE1 GLU A 18 2.086 -9.127 2.547 1.00 15.00 O ATOM 115 OE2 GLU A 18 2.770 -7.990 0.804 1.00 15.00 O1- ATOM 0 H GLU A 18 0.831 -3.614 3.082 1.00 15.00 H new ATOM 0 HA GLU A 18 2.786 -5.679 2.223 1.00 15.00 H new ATOM 0 HB2 GLU A 18 0.912 -6.479 3.603 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.239 -5.673 2.555 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -0.176 -8.063 2.082 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.370 -7.147 0.691 1.00 15.00 H new ATOM 122 N VAL A 19 2.193 -5.488 -0.258 1.00 15.00 N ATOM 123 CA VAL A 19 2.074 -5.150 -1.671 1.00 15.00 C ATOM 124 C VAL A 19 1.082 -6.083 -2.356 1.00 15.00 C ATOM 125 O VAL A 19 1.382 -7.253 -2.605 1.00 15.00 O ATOM 126 CB VAL A 19 3.433 -5.237 -2.402 1.00 15.00 C ATOM 127 CG1 VAL A 19 3.319 -4.676 -3.813 1.00 15.00 C ATOM 128 CG2 VAL A 19 4.522 -4.518 -1.617 1.00 15.00 C ATOM 0 H VAL A 19 2.758 -6.315 -0.068 1.00 15.00 H new ATOM 0 HA VAL A 19 1.719 -4.121 -1.725 1.00 15.00 H new ATOM 0 HB VAL A 19 3.713 -6.288 -2.474 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.286 -4.746 -4.312 1.00 15.00 H new ATOM 0 HG12 VAL A 19 2.580 -5.248 -4.373 1.00 15.00 H new ATOM 0 HG13 VAL A 19 3.010 -3.632 -3.766 1.00 15.00 H new ATOM 0 HG21 VAL A 19 5.468 -4.594 -2.153 1.00 15.00 H new ATOM 0 HG22 VAL A 19 4.254 -3.468 -1.502 1.00 15.00 H new ATOM 0 HG23 VAL A 19 4.625 -4.977 -0.633 1.00 15.00 H new ATOM 138 N ARG A 20 -0.105 -5.572 -2.650 1.00 15.00 N ATOM 139 CA ARG A 20 -1.132 -6.367 -3.311 1.00 15.00 C ATOM 140 C ARG A 20 -1.334 -5.874 -4.739 1.00 15.00 C ATOM 141 O ARG A 20 -1.577 -4.691 -4.967 1.00 15.00 O ATOM 142 CB ARG A 20 -2.451 -6.299 -2.538 1.00 15.00 C ATOM 143 CG ARG A 20 -3.528 -7.218 -3.096 1.00 15.00 C ATOM 144 CD ARG A 20 -4.850 -7.045 -2.365 1.00 15.00 C ATOM 145 NE ARG A 20 -4.754 -7.363 -0.938 1.00 15.00 N ATOM 146 CZ ARG A 20 -5.734 -7.131 -0.057 1.00 15.00 C ATOM 147 NH1 ARG A 20 -6.874 -6.575 -0.446 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -5.583 -7.459 1.220 1.00 15.00 N ATOM 0 H ARG A 20 -0.381 -4.612 -2.442 1.00 15.00 H new ATOM 0 HA ARG A 20 -0.803 -7.406 -3.336 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.266 -6.559 -1.496 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -2.818 -5.273 -2.550 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -3.669 -7.011 -4.157 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -3.200 -8.254 -3.014 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -5.193 -6.017 -2.481 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -5.602 -7.686 -2.826 1.00 15.00 H new ATOM 0 HE ARG A 20 -3.891 -7.785 -0.597 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -7.009 -6.320 -1.424 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -7.615 -6.402 0.233 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -4.715 -7.891 1.536 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -6.335 -7.279 1.885 1.00 15.00 H new ATOM 162 N HIS A 21 -1.259 -6.783 -5.699 1.00 15.00 N ATOM 163 CA HIS A 21 -1.352 -6.410 -7.101 1.00 15.00 C ATOM 164 C HIS A 21 -2.805 -6.440 -7.560 1.00 15.00 C ATOM 165 O HIS A 21 -3.465 -7.477 -7.510 1.00 15.00 O ATOM 166 CB HIS A 21 -0.506 -7.353 -7.962 1.00 15.00 C ATOM 167 CG HIS A 21 -0.163 -6.797 -9.311 1.00 15.00 C ATOM 168 ND1 HIS A 21 -0.982 -6.914 -10.409 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.928 -6.115 -9.732 1.00 15.00 C ATOM 170 CE1 HIS A 21 -0.411 -6.331 -11.446 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.750 -5.836 -11.061 1.00 15.00 N ATOM 0 H HIS A 21 -1.134 -7.782 -5.533 1.00 15.00 H new ATOM 0 HA HIS A 21 -0.969 -5.396 -7.216 1.00 15.00 H new ATOM 0 HB2 HIS A 21 0.417 -7.586 -7.430 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -1.044 -8.292 -8.093 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.782 -5.841 -9.130 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.824 -6.269 -12.442 1.00 15.00 H new ATOM 0 HE2 HIS A 21 1.406 -5.329 -11.655 1.00 15.00 H new ATOM 180 N ALA A 22 -3.288 -5.293 -8.005 1.00 15.00 N ATOM 181 CA ALA A 22 -4.677 -5.144 -8.407 1.00 15.00 C ATOM 182 C ALA A 22 -4.822 -5.253 -9.923 1.00 15.00 C ATOM 183 O ALA A 22 -3.836 -5.130 -10.655 1.00 15.00 O ATOM 184 CB ALA A 22 -5.202 -3.802 -7.918 1.00 15.00 C ATOM 0 H ALA A 22 -2.732 -4.443 -8.098 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.262 -5.947 -7.959 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -6.244 -3.688 -8.218 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -5.130 -3.757 -6.831 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.608 -2.998 -8.354 1.00 15.00 H new ATOM 190 N PRO A 23 -6.059 -5.471 -10.417 1.00 15.00 N ATOM 191 CA PRO A 23 -6.355 -5.536 -11.861 1.00 15.00 C ATOM 192 C PRO A 23 -6.170 -4.188 -12.565 1.00 15.00 C ATOM 193 O PRO A 23 -6.551 -4.023 -13.723 1.00 15.00 O ATOM 194 CB PRO A 23 -7.829 -5.962 -11.916 1.00 15.00 C ATOM 195 CG PRO A 23 -8.137 -6.489 -10.557 1.00 15.00 C ATOM 196 CD PRO A 23 -7.266 -5.716 -9.614 1.00 15.00 C ATOM 0 HA PRO A 23 -5.679 -6.221 -12.373 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -8.473 -5.119 -12.166 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -7.990 -6.724 -12.679 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -9.191 -6.355 -10.315 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -7.929 -7.557 -10.495 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.738 -4.786 -9.297 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -7.043 -6.284 -8.711 1.00 15.00 H new ATOM 204 N ASN A 24 -5.574 -3.234 -11.856 1.00 15.00 N ATOM 205 CA ASN A 24 -5.224 -1.933 -12.423 1.00 15.00 C ATOM 206 C ASN A 24 -3.936 -2.035 -13.222 1.00 15.00 C ATOM 207 O ASN A 24 -3.413 -1.029 -13.705 1.00 15.00 O ATOM 208 CB ASN A 24 -5.058 -0.886 -11.311 1.00 15.00 C ATOM 209 CG ASN A 24 -6.383 -0.356 -10.781 1.00 15.00 C ATOM 210 OD1 ASN A 24 -7.425 -1.175 -10.827 1.00 15.00 O flip ATOM 211 ND2 ASN A 24 -6.470 0.789 -10.339 1.00 15.00 N flip ATOM 0 H ASN A 24 -5.320 -3.339 -10.874 1.00 15.00 H new ATOM 0 HA ASN A 24 -6.033 -1.622 -13.084 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -4.495 -1.326 -10.488 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -4.467 -0.053 -11.691 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -5.647 1.392 -10.319 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -7.365 1.135 -9.993 1.00 15.00 H new ATOM 218 N GLY A 25 -3.443 -3.266 -13.380 1.00 15.00 N ATOM 219 CA GLY A 25 -2.112 -3.465 -13.909 1.00 15.00 C ATOM 220 C GLY A 25 -1.099 -2.845 -12.985 1.00 15.00 C ATOM 221 O GLY A 25 0.002 -2.474 -13.390 1.00 15.00 O ATOM 0 H GLY A 25 -3.946 -4.123 -13.150 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -1.911 -4.530 -14.022 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -2.034 -3.019 -14.901 1.00 15.00 H new ATOM 225 N ARG A 26 -1.489 -2.749 -11.723 1.00 15.00 N ATOM 226 CA ARG A 26 -0.754 -1.977 -10.753 1.00 15.00 C ATOM 227 C ARG A 26 -0.904 -2.573 -9.358 1.00 15.00 C ATOM 228 O ARG A 26 -2.004 -2.946 -8.950 1.00 15.00 O ATOM 229 CB ARG A 26 -1.268 -0.532 -10.763 1.00 15.00 C ATOM 230 CG ARG A 26 -0.547 0.355 -9.785 1.00 15.00 C ATOM 231 CD ARG A 26 -0.737 1.824 -10.104 1.00 15.00 C ATOM 232 NE ARG A 26 0.101 2.642 -9.242 1.00 15.00 N ATOM 233 CZ ARG A 26 0.478 3.887 -9.524 1.00 15.00 C ATOM 234 NH1 ARG A 26 -0.048 4.534 -10.556 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 1.354 4.497 -8.743 1.00 15.00 N ATOM 0 H ARG A 26 -2.322 -3.205 -11.351 1.00 15.00 H new ATOM 0 HA ARG A 26 0.303 -1.994 -11.017 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -1.160 -0.121 -11.767 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -2.333 -0.529 -10.531 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -0.909 0.153 -8.777 1.00 15.00 H new ATOM 0 HG3 ARG A 26 0.517 0.116 -9.795 1.00 15.00 H new ATOM 0 HD2 ARG A 26 -0.488 2.011 -11.148 1.00 15.00 H new ATOM 0 HD3 ARG A 26 -1.783 2.099 -9.972 1.00 15.00 H new ATOM 0 HE ARG A 26 0.421 2.235 -8.363 1.00 15.00 H new ATOM 0 HH11 ARG A 26 -0.748 4.078 -11.141 1.00 15.00 H new ATOM 0 HH12 ARG A 26 0.247 5.488 -10.764 1.00 15.00 H new ATOM 0 HH21 ARG A 26 1.736 4.013 -7.930 1.00 15.00 H new ATOM 0 HH22 ARG A 26 1.647 5.451 -8.953 1.00 15.00 H new ATOM 249 N PRO A 27 0.197 -2.669 -8.606 1.00 15.00 N ATOM 250 CA PRO A 27 0.160 -3.090 -7.215 1.00 15.00 C ATOM 251 C PRO A 27 -0.016 -1.906 -6.268 1.00 15.00 C ATOM 252 O PRO A 27 0.726 -0.922 -6.348 1.00 15.00 O ATOM 253 CB PRO A 27 1.536 -3.726 -7.004 1.00 15.00 C ATOM 254 CG PRO A 27 2.432 -3.162 -8.067 1.00 15.00 C ATOM 255 CD PRO A 27 1.572 -2.411 -9.057 1.00 15.00 C ATOM 0 HA PRO A 27 -0.675 -3.760 -7.010 1.00 15.00 H new ATOM 0 HB2 PRO A 27 1.921 -3.497 -6.010 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.478 -4.812 -7.081 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.174 -2.496 -7.626 1.00 15.00 H new ATOM 0 HG3 PRO A 27 2.979 -3.961 -8.567 1.00 15.00 H new ATOM 0 HD2 PRO A 27 1.799 -1.345 -9.054 1.00 15.00 H new ATOM 0 HD3 PRO A 27 1.731 -2.768 -10.075 1.00 15.00 H new ATOM 263 N PHE A 28 -1.001 -1.990 -5.385 1.00 15.00 N ATOM 264 CA PHE A 28 -1.196 -0.953 -4.392 1.00 15.00 C ATOM 265 C PHE A 28 -0.585 -1.386 -3.058 1.00 15.00 C ATOM 266 O PHE A 28 -0.575 -2.570 -2.712 1.00 15.00 O ATOM 267 CB PHE A 28 -2.684 -0.561 -4.233 1.00 15.00 C ATOM 268 CG PHE A 28 -3.644 -1.670 -3.871 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.528 -2.358 -2.674 1.00 15.00 C ATOM 270 CD2 PHE A 28 -4.692 -1.996 -4.720 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.428 -3.350 -2.334 1.00 15.00 C ATOM 272 CE2 PHE A 28 -5.593 -2.989 -4.385 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.461 -3.666 -3.192 1.00 15.00 C ATOM 0 H PHE A 28 -1.670 -2.759 -5.339 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.682 -0.057 -4.740 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.752 0.211 -3.467 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -3.019 -0.113 -5.168 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -2.722 -2.115 -1.997 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -4.805 -1.467 -5.655 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -4.323 -3.877 -1.397 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -6.401 -3.234 -5.058 1.00 15.00 H new ATOM 0 HZ PHE A 28 -6.165 -4.442 -2.929 1.00 15.00 H new ATOM 283 N PHE A 29 -0.075 -0.417 -2.330 1.00 15.00 N ATOM 284 CA PHE A 29 0.572 -0.654 -1.050 1.00 15.00 C ATOM 285 C PHE A 29 -0.416 -0.431 0.066 1.00 15.00 C ATOM 286 O PHE A 29 -1.148 0.561 0.052 1.00 15.00 O ATOM 287 CB PHE A 29 1.752 0.300 -0.906 1.00 15.00 C ATOM 288 CG PHE A 29 2.741 0.123 -2.011 1.00 15.00 C ATOM 289 CD1 PHE A 29 3.730 -0.834 -1.912 1.00 15.00 C ATOM 290 CD2 PHE A 29 2.647 0.881 -3.168 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.614 -1.044 -2.947 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.537 0.684 -4.208 1.00 15.00 C ATOM 293 CZ PHE A 29 4.520 -0.286 -4.097 1.00 15.00 C ATOM 0 H PHE A 29 -0.096 0.564 -2.607 1.00 15.00 H new ATOM 0 HA PHE A 29 0.930 -1.682 -1.000 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.391 1.328 -0.902 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.243 0.131 0.053 1.00 15.00 H new ATOM 0 HD1 PHE A 29 3.812 -1.425 -1.012 1.00 15.00 H new ATOM 0 HD2 PHE A 29 1.874 1.630 -3.258 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.380 -1.801 -2.859 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.466 1.284 -5.103 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.212 -0.449 -4.910 1.00 15.00 H new ATOM 303 N ILE A 30 -0.442 -1.325 1.043 1.00 15.00 N ATOM 304 CA ILE A 30 -1.447 -1.216 2.079 1.00 15.00 C ATOM 305 C ILE A 30 -0.924 -1.449 3.493 1.00 15.00 C ATOM 306 O ILE A 30 -0.430 -2.520 3.818 1.00 15.00 O ATOM 307 CB ILE A 30 -2.620 -2.186 1.815 1.00 15.00 C ATOM 308 CG1 ILE A 30 -2.100 -3.602 1.532 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.482 -1.695 0.666 1.00 15.00 C ATOM 310 CD1 ILE A 30 -3.194 -4.632 1.341 1.00 15.00 C ATOM 0 H ILE A 30 0.202 -2.110 1.137 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.783 -0.180 2.030 1.00 15.00 H new ATOM 0 HB ILE A 30 -3.238 -2.219 2.712 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -1.478 -3.578 0.638 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -1.460 -3.915 2.357 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -4.301 -2.395 0.500 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.888 -0.713 0.909 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.877 -1.623 -0.238 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.746 -5.606 1.145 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.803 -4.687 2.243 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.821 -4.345 0.497 1.00 15.00 H new ATOM 322 N ASP A 31 -1.097 -0.447 4.342 1.00 15.00 N ATOM 323 CA ASP A 31 -0.675 -0.534 5.735 1.00 15.00 C ATOM 324 C ASP A 31 -1.797 -1.085 6.607 1.00 15.00 C ATOM 325 O ASP A 31 -2.930 -0.598 6.561 1.00 15.00 O ATOM 326 CB ASP A 31 -0.250 0.833 6.255 1.00 15.00 C ATOM 327 CG ASP A 31 0.165 0.778 7.705 1.00 15.00 C ATOM 328 OD1 ASP A 31 -0.728 0.706 8.567 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 1.375 0.785 7.993 1.00 15.00 O ATOM 0 H ASP A 31 -1.529 0.442 4.090 1.00 15.00 H new ATOM 0 HA ASP A 31 0.176 -1.213 5.783 1.00 15.00 H new ATOM 0 HB2 ASP A 31 0.578 1.209 5.654 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -1.073 1.538 6.139 1.00 15.00 H new ATOM 334 N HIS A 32 -1.465 -2.067 7.434 1.00 15.00 N ATOM 335 CA HIS A 32 -2.464 -2.781 8.226 1.00 15.00 C ATOM 336 C HIS A 32 -2.678 -2.193 9.623 1.00 15.00 C ATOM 337 O HIS A 32 -3.630 -2.573 10.303 1.00 15.00 O ATOM 338 CB HIS A 32 -2.094 -4.261 8.355 1.00 15.00 C ATOM 339 CG HIS A 32 -2.349 -5.054 7.111 1.00 15.00 C ATOM 340 ND1 HIS A 32 -3.444 -5.871 6.954 1.00 15.00 N ATOM 341 CD2 HIS A 32 -1.652 -5.139 5.953 1.00 15.00 C ATOM 342 CE1 HIS A 32 -3.415 -6.419 5.757 1.00 15.00 C ATOM 343 NE2 HIS A 32 -2.335 -5.997 5.123 1.00 15.00 N ATOM 0 H HIS A 32 -0.508 -2.390 7.576 1.00 15.00 H new ATOM 0 HA HIS A 32 -3.402 -2.669 7.683 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -1.039 -4.341 8.617 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -2.661 -4.698 9.177 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -4.167 -6.028 7.656 1.00 15.00 H new ATOM 0 HD2 HIS A 32 -0.729 -4.627 5.723 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -4.152 -7.101 5.359 1.00 15.00 H new ATOM 352 N ASN A 33 -1.826 -1.275 10.068 1.00 15.00 N ATOM 353 CA ASN A 33 -1.957 -0.766 11.436 1.00 15.00 C ATOM 354 C ASN A 33 -2.465 0.670 11.463 1.00 15.00 C ATOM 355 O ASN A 33 -2.871 1.179 12.506 1.00 15.00 O ATOM 356 CB ASN A 33 -0.649 -0.914 12.244 1.00 15.00 C ATOM 357 CG ASN A 33 0.422 0.158 12.010 1.00 15.00 C ATOM 358 OD1 ASN A 33 1.087 0.580 12.956 1.00 15.00 O ATOM 359 ND2 ASN A 33 0.646 0.568 10.774 1.00 15.00 N ATOM 0 H ASN A 33 -1.060 -0.876 9.525 1.00 15.00 H new ATOM 0 HA ASN A 33 -2.707 -1.388 11.925 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -0.901 -0.919 13.304 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -0.214 -1.887 12.015 1.00 15.00 H new ATOM 0 HD21 ASN A 33 1.383 1.248 10.588 1.00 15.00 H new ATOM 0 HD22 ASN A 33 0.082 0.204 10.006 1.00 15.00 H new ATOM 366 N THR A 34 -2.451 1.313 10.310 1.00 15.00 N ATOM 367 CA THR A 34 -2.940 2.673 10.186 1.00 15.00 C ATOM 368 C THR A 34 -4.124 2.734 9.220 1.00 15.00 C ATOM 369 O THR A 34 -4.795 3.761 9.107 1.00 15.00 O ATOM 370 CB THR A 34 -1.814 3.603 9.689 1.00 15.00 C ATOM 371 OG1 THR A 34 -0.576 3.236 10.311 1.00 15.00 O ATOM 372 CG2 THR A 34 -2.124 5.051 10.019 1.00 15.00 C ATOM 0 H THR A 34 -2.103 0.911 9.440 1.00 15.00 H new ATOM 0 HA THR A 34 -3.272 3.007 11.169 1.00 15.00 H new ATOM 0 HB THR A 34 -1.736 3.497 8.607 1.00 15.00 H new ATOM 0 HG1 THR A 34 0.138 3.827 9.992 1.00 15.00 H new ATOM 0 HG21 THR A 34 -1.316 5.687 9.659 1.00 15.00 H new ATOM 0 HG22 THR A 34 -3.057 5.342 9.537 1.00 15.00 H new ATOM 0 HG23 THR A 34 -2.222 5.165 11.099 1.00 15.00 H new ATOM 380 N LYS A 35 -4.381 1.609 8.545 1.00 15.00 N ATOM 381 CA LYS A 35 -5.444 1.506 7.551 1.00 15.00 C ATOM 382 C LYS A 35 -5.299 2.557 6.448 1.00 15.00 C ATOM 383 O LYS A 35 -5.982 3.578 6.454 1.00 15.00 O ATOM 384 CB LYS A 35 -6.837 1.591 8.196 1.00 15.00 C ATOM 385 CG LYS A 35 -7.373 0.256 8.711 1.00 15.00 C ATOM 386 CD LYS A 35 -6.500 -0.339 9.809 1.00 15.00 C ATOM 387 CE LYS A 35 -7.028 -1.693 10.266 1.00 15.00 C ATOM 388 NZ LYS A 35 -6.153 -2.324 11.292 1.00 15.00 N1+ ATOM 0 H LYS A 35 -3.855 0.745 8.676 1.00 15.00 H new ATOM 0 HA LYS A 35 -5.344 0.523 7.091 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -6.798 2.298 9.025 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.539 1.994 7.466 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -8.384 0.397 9.092 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -7.440 -0.449 7.882 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -5.479 -0.449 9.444 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -6.464 0.344 10.657 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -8.032 -1.570 10.673 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -7.112 -2.357 9.406 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -6.364 -3.341 11.351 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -5.156 -2.192 11.027 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -6.327 -1.881 12.217 1.00 15.00 H new ATOM 402 N THR A 36 -4.387 2.301 5.514 1.00 15.00 N ATOM 403 CA THR A 36 -4.114 3.236 4.424 1.00 15.00 C ATOM 404 C THR A 36 -3.656 2.505 3.163 1.00 15.00 C ATOM 405 O THR A 36 -3.067 1.424 3.240 1.00 15.00 O ATOM 406 CB THR A 36 -3.043 4.271 4.822 1.00 15.00 C ATOM 407 OG1 THR A 36 -2.071 3.662 5.679 1.00 15.00 O ATOM 408 CG2 THR A 36 -3.660 5.473 5.520 1.00 15.00 C ATOM 0 H THR A 36 -3.823 1.452 5.489 1.00 15.00 H new ATOM 0 HA THR A 36 -5.050 3.754 4.217 1.00 15.00 H new ATOM 0 HB THR A 36 -2.561 4.621 3.909 1.00 15.00 H new ATOM 0 HG1 THR A 36 -1.223 3.568 5.197 1.00 15.00 H new ATOM 0 HG21 THR A 36 -2.876 6.182 5.786 1.00 15.00 H new ATOM 0 HG22 THR A 36 -4.373 5.955 4.852 1.00 15.00 H new ATOM 0 HG23 THR A 36 -4.174 5.145 6.423 1.00 15.00 H new ATOM 416 N THR A 37 -3.959 3.088 2.008 1.00 15.00 N ATOM 417 CA THR A 37 -3.539 2.536 0.727 1.00 15.00 C ATOM 418 C THR A 37 -2.907 3.623 -0.139 1.00 15.00 C ATOM 419 O THR A 37 -3.433 4.732 -0.230 1.00 15.00 O ATOM 420 CB THR A 37 -4.733 1.917 -0.030 1.00 15.00 C ATOM 421 OG1 THR A 37 -5.393 0.968 0.811 1.00 15.00 O ATOM 422 CG2 THR A 37 -4.274 1.234 -1.311 1.00 15.00 C ATOM 0 H THR A 37 -4.499 3.950 1.934 1.00 15.00 H new ATOM 0 HA THR A 37 -2.806 1.755 0.929 1.00 15.00 H new ATOM 0 HB THR A 37 -5.423 2.717 -0.297 1.00 15.00 H new ATOM 0 HG1 THR A 37 -6.152 0.577 0.330 1.00 15.00 H new ATOM 0 HG21 THR A 37 -5.135 0.807 -1.824 1.00 15.00 H new ATOM 0 HG22 THR A 37 -3.791 1.964 -1.960 1.00 15.00 H new ATOM 0 HG23 THR A 37 -3.567 0.441 -1.067 1.00 15.00 H new ATOM 430 N THR A 38 -1.776 3.311 -0.754 1.00 15.00 N ATOM 431 CA THR A 38 -1.121 4.237 -1.663 1.00 15.00 C ATOM 432 C THR A 38 -0.602 3.497 -2.884 1.00 15.00 C ATOM 433 O THR A 38 -0.270 2.320 -2.811 1.00 15.00 O ATOM 434 CB THR A 38 0.029 5.014 -0.979 1.00 15.00 C ATOM 435 OG1 THR A 38 0.604 5.958 -1.893 1.00 15.00 O ATOM 436 CG2 THR A 38 1.112 4.071 -0.474 1.00 15.00 C ATOM 0 H THR A 38 -1.292 2.420 -0.639 1.00 15.00 H new ATOM 0 HA THR A 38 -1.867 4.969 -1.973 1.00 15.00 H new ATOM 0 HB THR A 38 -0.393 5.544 -0.125 1.00 15.00 H new ATOM 0 HG1 THR A 38 1.329 6.444 -1.448 1.00 15.00 H new ATOM 0 HG21 THR A 38 1.905 4.649 0.001 1.00 15.00 H new ATOM 0 HG22 THR A 38 0.683 3.379 0.251 1.00 15.00 H new ATOM 0 HG23 THR A 38 1.525 3.509 -1.312 1.00 15.00 H new ATOM 444 N TRP A 39 -0.569 4.181 -4.014 1.00 15.00 N ATOM 445 CA TRP A 39 -0.087 3.578 -5.240 1.00 15.00 C ATOM 446 C TRP A 39 1.383 3.921 -5.444 1.00 15.00 C ATOM 447 O TRP A 39 2.037 3.408 -6.354 1.00 15.00 O ATOM 448 CB TRP A 39 -0.929 4.041 -6.429 1.00 15.00 C ATOM 449 CG TRP A 39 -2.372 3.654 -6.313 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.359 4.378 -5.708 1.00 15.00 C ATOM 451 CD2 TRP A 39 -2.995 2.452 -6.801 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.552 3.709 -5.791 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.358 2.525 -6.452 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.542 1.319 -7.501 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -5.266 1.518 -6.770 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -3.449 0.324 -7.814 1.00 15.00 C ATOM 457 CH2 TRP A 39 -4.796 0.429 -7.448 1.00 15.00 C ATOM 0 H TRP A 39 -0.870 5.151 -4.106 1.00 15.00 H new ATOM 0 HA TRP A 39 -0.181 2.495 -5.165 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.856 5.125 -6.518 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.518 3.617 -7.345 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -3.220 5.338 -5.233 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.443 4.040 -5.420 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -1.505 1.228 -7.788 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -6.306 1.595 -6.490 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -3.112 -0.551 -8.351 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -5.478 -0.367 -7.707 1.00 15.00 H new ATOM 468 N GLU A 40 1.894 4.793 -4.589 1.00 15.00 N ATOM 469 CA GLU A 40 3.300 5.151 -4.611 1.00 15.00 C ATOM 470 C GLU A 40 4.030 4.431 -3.492 1.00 15.00 C ATOM 471 O GLU A 40 3.575 4.424 -2.350 1.00 15.00 O ATOM 472 CB GLU A 40 3.480 6.662 -4.473 1.00 15.00 C ATOM 473 CG GLU A 40 2.888 7.455 -5.627 1.00 15.00 C ATOM 474 CD GLU A 40 3.381 6.986 -6.984 1.00 15.00 C ATOM 475 OE1 GLU A 40 4.610 6.862 -7.175 1.00 15.00 O ATOM 476 OE2 GLU A 40 2.542 6.751 -7.876 1.00 15.00 O1- ATOM 0 H GLU A 40 1.351 5.267 -3.868 1.00 15.00 H new ATOM 0 HA GLU A 40 3.721 4.847 -5.569 1.00 15.00 H new ATOM 0 HB2 GLU A 40 3.017 6.991 -3.542 1.00 15.00 H new ATOM 0 HB3 GLU A 40 4.544 6.887 -4.397 1.00 15.00 H new ATOM 0 HG2 GLU A 40 1.801 7.377 -5.595 1.00 15.00 H new ATOM 0 HG3 GLU A 40 3.136 8.509 -5.501 1.00 15.00 H new ATOM 483 N ASP A 41 5.161 3.836 -3.835 1.00 15.00 N ATOM 484 CA ASP A 41 5.948 3.037 -2.898 1.00 15.00 C ATOM 485 C ASP A 41 6.329 3.842 -1.651 1.00 15.00 C ATOM 486 O ASP A 41 7.048 4.840 -1.745 1.00 15.00 O ATOM 487 CB ASP A 41 7.204 2.536 -3.614 1.00 15.00 C ATOM 488 CG ASP A 41 8.064 1.603 -2.781 1.00 15.00 C ATOM 489 OD1 ASP A 41 7.773 1.408 -1.586 1.00 15.00 O ATOM 490 OD2 ASP A 41 9.053 1.071 -3.334 1.00 15.00 O1- ATOM 0 H ASP A 41 5.563 3.891 -4.771 1.00 15.00 H new ATOM 0 HA ASP A 41 5.346 2.192 -2.563 1.00 15.00 H new ATOM 0 HB2 ASP A 41 6.907 2.020 -4.527 1.00 15.00 H new ATOM 0 HB3 ASP A 41 7.805 3.395 -3.914 1.00 15.00 H new ATOM 495 N PRO A 42 5.846 3.416 -0.462 1.00 15.00 N ATOM 496 CA PRO A 42 6.145 4.087 0.809 1.00 15.00 C ATOM 497 C PRO A 42 7.636 4.130 1.144 1.00 15.00 C ATOM 498 O PRO A 42 8.041 4.817 2.086 1.00 15.00 O ATOM 499 CB PRO A 42 5.393 3.255 1.853 1.00 15.00 C ATOM 500 CG PRO A 42 4.338 2.543 1.084 1.00 15.00 C ATOM 501 CD PRO A 42 4.930 2.275 -0.269 1.00 15.00 C ATOM 0 HA PRO A 42 5.843 5.134 0.772 1.00 15.00 H new ATOM 0 HB2 PRO A 42 6.059 2.553 2.354 1.00 15.00 H new ATOM 0 HB3 PRO A 42 4.959 3.889 2.626 1.00 15.00 H new ATOM 0 HG2 PRO A 42 4.054 1.614 1.578 1.00 15.00 H new ATOM 0 HG3 PRO A 42 3.436 3.150 1.003 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.460 1.323 -0.296 1.00 15.00 H new ATOM 0 HD3 PRO A 42 4.165 2.236 -1.044 1.00 15.00 H new ATOM 618 N PRO B 114 -8.137 4.763 -5.426 1.00 15.00 N ATOM 619 CA PRO B 114 -7.759 4.099 -4.176 1.00 15.00 C ATOM 620 C PRO B 114 -8.936 3.377 -3.525 1.00 15.00 C ATOM 621 O PRO B 114 -9.994 3.967 -3.298 1.00 15.00 O ATOM 622 CB PRO B 114 -7.274 5.249 -3.285 1.00 15.00 C ATOM 623 CG PRO B 114 -6.892 6.331 -4.234 1.00 15.00 C ATOM 624 CD PRO B 114 -7.839 6.207 -5.392 1.00 15.00 C ATOM 0 HA PRO B 114 -7.006 3.328 -4.339 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -8.058 5.579 -2.604 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -6.426 4.944 -2.671 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -6.974 7.311 -3.764 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -5.858 6.219 -4.560 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -8.740 6.801 -5.241 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -7.385 6.547 -6.323 1.00 15.00 H new ATOM 632 N PRO B 115 -8.769 2.077 -3.238 1.00 15.00 N ATOM 633 CA PRO B 115 -9.798 1.273 -2.568 1.00 15.00 C ATOM 634 C PRO B 115 -9.941 1.655 -1.097 1.00 15.00 C ATOM 635 O PRO B 115 -8.945 1.905 -0.417 1.00 15.00 O ATOM 636 CB PRO B 115 -9.267 -0.157 -2.710 1.00 15.00 C ATOM 637 CG PRO B 115 -7.790 -0.001 -2.799 1.00 15.00 C ATOM 638 CD PRO B 115 -7.561 1.284 -3.543 1.00 15.00 C ATOM 0 HA PRO B 115 -10.789 1.414 -2.999 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -9.550 -0.772 -1.856 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -9.669 -0.643 -3.599 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -7.340 0.035 -1.807 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -7.338 -0.843 -3.324 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.655 1.787 -3.206 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -7.452 1.114 -4.614 1.00 15.00 H new ATOM 646 N GLU B 116 -11.175 1.702 -0.604 1.00 15.00 N ATOM 647 CA GLU B 116 -11.413 2.005 0.800 1.00 15.00 C ATOM 648 C GLU B 116 -10.789 0.918 1.671 1.00 15.00 C ATOM 649 O GLU B 116 -11.099 -0.266 1.532 1.00 15.00 O ATOM 650 CB GLU B 116 -12.912 2.158 1.101 1.00 15.00 C ATOM 651 CG GLU B 116 -13.773 0.953 0.738 1.00 15.00 C ATOM 652 CD GLU B 116 -14.090 0.871 -0.742 1.00 15.00 C ATOM 653 OE1 GLU B 116 -15.075 1.503 -1.173 1.00 15.00 O1- ATOM 654 OE2 GLU B 116 -13.364 0.171 -1.478 1.00 15.00 O ATOM 0 H GLU B 116 -12.019 1.535 -1.152 1.00 15.00 H new ATOM 0 HA GLU B 116 -10.943 2.961 1.030 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -13.034 2.364 2.164 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -13.287 3.028 0.563 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -13.259 0.042 1.044 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -14.705 0.998 1.301 1.00 15.00 H new ATOM 661 N TYR B 117 -9.899 1.318 2.560 1.00 15.00 N ATOM 662 CA TYR B 117 -9.095 0.354 3.283 1.00 15.00 C ATOM 663 C TYR B 117 -9.680 0.033 4.647 1.00 15.00 C ATOM 664 O TYR B 117 -9.841 0.914 5.494 1.00 15.00 O ATOM 665 CB TYR B 117 -7.667 0.857 3.457 1.00 15.00 C ATOM 666 CG TYR B 117 -6.740 -0.216 3.978 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.631 -0.470 5.336 1.00 15.00 C ATOM 668 CD2 TYR B 117 -5.983 -0.981 3.109 1.00 15.00 C ATOM 669 CE1 TYR B 117 -5.789 -1.452 5.813 1.00 15.00 C ATOM 670 CE2 TYR B 117 -5.143 -1.965 3.579 1.00 15.00 C ATOM 671 CZ TYR B 117 -5.046 -2.196 4.927 1.00 15.00 C ATOM 672 OH TYR B 117 -4.200 -3.170 5.386 1.00 15.00 O ATOM 0 H TYR B 117 -9.716 2.293 2.796 1.00 15.00 H new ATOM 0 HA TYR B 117 -9.091 -0.558 2.686 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -7.294 1.223 2.500 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -7.663 1.702 4.145 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -7.216 0.112 6.033 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -6.052 -0.804 2.046 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -5.714 -1.635 6.875 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -4.561 -2.555 2.886 1.00 15.00 H new ATOM 0 HH TYR B 117 -3.753 -3.599 4.627 1.00 15.00 H new ATOM 682 N MET B 118 -9.973 -1.238 4.856 1.00 15.00 N ATOM 683 CA MET B 118 -10.349 -1.736 6.167 1.00 15.00 C ATOM 684 C MET B 118 -9.962 -3.194 6.257 1.00 15.00 C ATOM 685 O MET B 118 -10.725 -4.067 6.672 1.00 15.00 O ATOM 686 CB MET B 118 -11.839 -1.526 6.417 1.00 15.00 C ATOM 687 CG MET B 118 -12.280 -1.882 7.828 1.00 15.00 C ATOM 688 SD MET B 118 -11.351 -0.990 9.089 1.00 15.00 S ATOM 689 CE MET B 118 -11.973 -1.784 10.565 1.00 15.00 C ATOM 0 H MET B 118 -9.957 -1.951 4.126 1.00 15.00 H new ATOM 0 HA MET B 118 -9.821 -1.183 6.944 1.00 15.00 H new ATOM 0 HB2 MET B 118 -12.087 -0.483 6.221 1.00 15.00 H new ATOM 0 HB3 MET B 118 -12.406 -2.128 5.706 1.00 15.00 H new ATOM 0 HG2 MET B 118 -13.342 -1.661 7.940 1.00 15.00 H new ATOM 0 HG3 MET B 118 -12.159 -2.954 7.983 1.00 15.00 H new ATOM 0 HE1 MET B 118 -11.497 -1.346 11.442 1.00 15.00 H new ATOM 0 HE2 MET B 118 -13.052 -1.640 10.628 1.00 15.00 H new ATOM 0 HE3 MET B 118 -11.751 -2.850 10.526 1.00 15.00 H new ATOM 699 N GLU B 119 -8.733 -3.414 5.871 1.00 15.00 N ATOM 700 CA GLU B 119 -8.136 -4.742 5.849 1.00 15.00 C ATOM 701 C GLU B 119 -7.456 -5.022 7.181 1.00 15.00 C ATOM 702 O GLU B 119 -6.563 -4.283 7.598 1.00 15.00 O ATOM 703 CB GLU B 119 -7.111 -4.848 4.712 1.00 15.00 C ATOM 704 CG GLU B 119 -7.692 -4.597 3.330 1.00 15.00 C ATOM 705 CD GLU B 119 -8.533 -5.751 2.828 1.00 15.00 C ATOM 706 OE1 GLU B 119 -9.751 -5.765 3.093 1.00 15.00 O1- ATOM 707 OE2 GLU B 119 -7.977 -6.643 2.153 1.00 15.00 O ATOM 0 H GLU B 119 -8.104 -2.675 5.558 1.00 15.00 H new ATOM 0 HA GLU B 119 -8.923 -5.478 5.682 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -6.308 -4.133 4.893 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -6.663 -5.842 4.732 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -8.301 -3.694 3.356 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -6.879 -4.413 2.627 1.00 15.00 H new ATOM 714 N ALA B 120 -7.900 -6.067 7.856 1.00 15.00 N ATOM 715 CA ALA B 120 -7.288 -6.481 9.105 1.00 15.00 C ATOM 716 C ALA B 120 -6.052 -7.326 8.827 1.00 15.00 C ATOM 717 O ALA B 120 -4.928 -6.791 8.920 1.00 15.00 O ATOM 718 CB ALA B 120 -8.288 -7.249 9.959 1.00 15.00 C ATOM 719 OXT ALA B 120 -6.213 -8.513 8.482 1.00 15.00 O ATOM 0 H ALA B 120 -8.685 -6.646 7.558 1.00 15.00 H new ATOM 0 HA ALA B 120 -6.982 -5.593 9.658 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -7.813 -7.552 10.892 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -9.144 -6.611 10.178 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -8.624 -8.134 9.419 1.00 15.00 H new