USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 302 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc=-0.00643 X(o=-0.0064,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -103:sc= 0.244 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 56:sc= 0.00178 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.096 -9.165 -15.821 1.00 0.00 N ATOM 2 CA GLY A 1 -11.906 -8.554 -15.259 1.00 0.00 C ATOM 3 C GLY A 1 -12.056 -8.236 -13.784 1.00 0.00 C ATOM 4 O GLY A 1 -12.873 -7.398 -13.404 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.941 -9.362 -16.830 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.298 -10.054 -15.322 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.902 -8.517 -15.715 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.058 -9.224 -15.398 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.681 -7.637 -15.804 1.00 0.00 H new ATOM 8 N SER A 2 -11.269 -8.910 -12.952 1.00 0.00 N ATOM 9 CA SER A 2 -11.321 -8.699 -11.511 1.00 0.00 C ATOM 10 C SER A 2 -10.096 -7.930 -11.028 1.00 0.00 C ATOM 11 O SER A 2 -8.979 -8.172 -11.485 1.00 0.00 O ATOM 12 CB SER A 2 -11.417 -10.041 -10.780 1.00 0.00 C ATOM 13 OG SER A 2 -10.129 -10.563 -10.504 1.00 0.00 O ATOM 0 H SER A 2 -10.587 -9.607 -13.252 1.00 0.00 H new ATOM 0 HA SER A 2 -12.209 -8.108 -11.288 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.968 -9.913 -9.849 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.978 -10.751 -11.388 1.00 0.00 H new ATOM 0 HG SER A 2 -10.217 -11.419 -10.036 1.00 0.00 H new ATOM 19 N SER A 3 -10.313 -7.002 -10.101 1.00 0.00 N ATOM 20 CA SER A 3 -9.228 -6.196 -9.557 1.00 0.00 C ATOM 21 C SER A 3 -9.140 -6.349 -8.042 1.00 0.00 C ATOM 22 O SER A 3 -10.157 -6.479 -7.361 1.00 0.00 O ATOM 23 CB SER A 3 -9.426 -4.723 -9.921 1.00 0.00 C ATOM 24 OG SER A 3 -8.335 -3.936 -9.480 1.00 0.00 O ATOM 0 H SER A 3 -11.232 -6.790 -9.711 1.00 0.00 H new ATOM 0 HA SER A 3 -8.294 -6.550 -9.994 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.536 -4.624 -11.001 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.348 -4.355 -9.471 1.00 0.00 H new ATOM 0 HG SER A 3 -8.486 -3.000 -9.727 1.00 0.00 H new ATOM 30 N GLY A 4 -7.918 -6.334 -7.521 1.00 0.00 N ATOM 31 CA GLY A 4 -7.719 -6.474 -6.090 1.00 0.00 C ATOM 32 C GLY A 4 -7.677 -7.924 -5.649 1.00 0.00 C ATOM 33 O GLY A 4 -8.486 -8.738 -6.090 1.00 0.00 O ATOM 0 H GLY A 4 -7.061 -6.227 -8.064 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.788 -5.984 -5.806 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.523 -5.960 -5.563 1.00 0.00 H new ATOM 37 N SER A 5 -6.728 -8.246 -4.776 1.00 0.00 N ATOM 38 CA SER A 5 -6.579 -9.609 -4.278 1.00 0.00 C ATOM 39 C SER A 5 -7.095 -9.725 -2.848 1.00 0.00 C ATOM 40 O SER A 5 -6.319 -9.873 -1.905 1.00 0.00 O ATOM 41 CB SER A 5 -5.113 -10.039 -4.339 1.00 0.00 C ATOM 42 OG SER A 5 -4.967 -11.407 -3.998 1.00 0.00 O ATOM 0 H SER A 5 -6.051 -7.583 -4.399 1.00 0.00 H new ATOM 0 HA SER A 5 -7.171 -10.268 -4.914 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.722 -9.867 -5.342 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.523 -9.426 -3.658 1.00 0.00 H new ATOM 0 HG SER A 5 -4.021 -11.657 -4.046 1.00 0.00 H new ATOM 48 N SER A 6 -8.415 -9.658 -2.694 1.00 0.00 N ATOM 49 CA SER A 6 -9.036 -9.751 -1.379 1.00 0.00 C ATOM 50 C SER A 6 -8.488 -8.681 -0.441 1.00 0.00 C ATOM 51 O SER A 6 -8.448 -8.865 0.775 1.00 0.00 O ATOM 52 CB SER A 6 -8.804 -11.140 -0.778 1.00 0.00 C ATOM 53 OG SER A 6 -8.817 -12.138 -1.784 1.00 0.00 O ATOM 0 H SER A 6 -9.073 -9.540 -3.464 1.00 0.00 H new ATOM 0 HA SER A 6 -10.107 -9.589 -1.499 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.848 -11.159 -0.255 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.576 -11.354 -0.039 1.00 0.00 H new ATOM 0 HG SER A 6 -8.665 -13.016 -1.376 1.00 0.00 H new ATOM 59 N GLY A 7 -8.064 -7.559 -1.017 1.00 0.00 N ATOM 60 CA GLY A 7 -7.522 -6.474 -0.218 1.00 0.00 C ATOM 61 C GLY A 7 -6.012 -6.388 -0.307 1.00 0.00 C ATOM 62 O GLY A 7 -5.469 -5.797 -1.243 1.00 0.00 O ATOM 0 H GLY A 7 -8.086 -7.382 -2.021 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.957 -5.531 -0.549 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.814 -6.612 0.823 1.00 0.00 H new ATOM 66 N LEU A 8 -5.328 -6.976 0.668 1.00 0.00 N ATOM 67 CA LEU A 8 -3.869 -6.962 0.697 1.00 0.00 C ATOM 68 C LEU A 8 -3.324 -8.250 1.307 1.00 0.00 C ATOM 69 O LEU A 8 -4.009 -8.950 2.055 1.00 0.00 O ATOM 70 CB LEU A 8 -3.367 -5.755 1.493 1.00 0.00 C ATOM 71 CG LEU A 8 -3.409 -4.410 0.769 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.086 -3.276 1.730 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.442 -4.407 -0.407 1.00 0.00 C ATOM 0 H LEU A 8 -5.760 -7.469 1.450 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.510 -6.888 -0.330 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.960 -5.673 2.404 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.339 -5.949 1.799 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.418 -4.257 0.385 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.121 -2.326 1.197 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.817 -3.265 2.539 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.089 -3.423 2.144 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.485 -3.441 -0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.429 -4.583 -0.045 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.719 -5.195 -1.108 1.00 0.00 H new ATOM 85 N PRO A 9 -2.063 -8.570 0.983 1.00 0.00 N ATOM 86 CA PRO A 9 -1.396 -9.774 1.491 1.00 0.00 C ATOM 87 C PRO A 9 -1.095 -9.684 2.982 1.00 0.00 C ATOM 88 O PRO A 9 -1.192 -8.622 3.597 1.00 0.00 O ATOM 89 CB PRO A 9 -0.096 -9.825 0.684 1.00 0.00 C ATOM 90 CG PRO A 9 0.162 -8.411 0.291 1.00 0.00 C ATOM 91 CD PRO A 9 -1.189 -7.782 0.098 1.00 0.00 C ATOM 0 HA PRO A 9 -2.018 -10.663 1.381 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.724 -10.226 1.279 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.198 -10.467 -0.191 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.729 -7.889 1.062 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.750 -8.362 -0.626 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.184 -6.727 0.374 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.514 -7.838 -0.941 1.00 0.00 H new ATOM 99 N PRO A 10 -0.720 -10.824 3.580 1.00 0.00 N ATOM 100 CA PRO A 10 -0.395 -10.899 5.008 1.00 0.00 C ATOM 101 C PRO A 10 0.906 -10.180 5.346 1.00 0.00 C ATOM 102 O PRO A 10 1.989 -10.621 4.962 1.00 0.00 O ATOM 103 CB PRO A 10 -0.257 -12.404 5.260 1.00 0.00 C ATOM 104 CG PRO A 10 0.112 -12.978 3.936 1.00 0.00 C ATOM 105 CD PRO A 10 -0.584 -12.128 2.909 1.00 0.00 C ATOM 0 HA PRO A 10 -1.153 -10.417 5.625 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.508 -12.611 6.008 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.189 -12.830 5.630 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.192 -12.961 3.790 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.203 -14.019 3.860 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.001 -12.049 1.991 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.554 -12.542 2.635 1.00 0.00 H new ATOM 113 N GLY A 11 0.792 -9.069 6.067 1.00 0.00 N ATOM 114 CA GLY A 11 1.968 -8.307 6.444 1.00 0.00 C ATOM 115 C GLY A 11 1.897 -6.864 5.982 1.00 0.00 C ATOM 116 O GLY A 11 2.680 -6.025 6.425 1.00 0.00 O ATOM 0 H GLY A 11 -0.093 -8.683 6.397 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.082 -8.333 7.528 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.854 -8.778 6.019 1.00 0.00 H new ATOM 120 N TRP A 12 0.957 -6.578 5.090 1.00 0.00 N ATOM 121 CA TRP A 12 0.787 -5.226 4.566 1.00 0.00 C ATOM 122 C TRP A 12 -0.439 -4.554 5.177 1.00 0.00 C ATOM 123 O TRP A 12 -1.454 -5.205 5.423 1.00 0.00 O ATOM 124 CB TRP A 12 0.657 -5.261 3.042 1.00 0.00 C ATOM 125 CG TRP A 12 1.976 -5.172 2.332 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.705 -6.211 1.828 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.720 -3.982 2.051 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.858 -5.737 1.250 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.890 -4.374 1.374 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.510 -2.624 2.305 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.846 -3.454 0.947 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.460 -1.713 1.882 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.615 -2.131 1.208 1.00 0.00 C ATOM 0 H TRP A 12 0.301 -7.262 4.714 1.00 0.00 H new ATOM 0 HA TRP A 12 1.669 -4.645 4.836 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.155 -6.183 2.748 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.022 -4.436 2.719 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.418 -7.251 1.877 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.574 -6.308 0.801 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.622 -2.292 2.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.738 -3.774 0.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.309 -0.661 2.074 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.337 -1.394 0.888 1.00 0.00 H new ATOM 144 N GLU A 13 -0.335 -3.253 5.420 1.00 0.00 N ATOM 145 CA GLU A 13 -1.436 -2.495 6.003 1.00 0.00 C ATOM 146 C GLU A 13 -2.071 -1.573 4.967 1.00 0.00 C ATOM 147 O GLU A 13 -1.527 -1.376 3.880 1.00 0.00 O ATOM 148 CB GLU A 13 -0.945 -1.676 7.199 1.00 0.00 C ATOM 149 CG GLU A 13 -1.999 -1.474 8.274 1.00 0.00 C ATOM 150 CD GLU A 13 -2.619 -2.779 8.735 1.00 0.00 C ATOM 151 OE1 GLU A 13 -2.065 -3.402 9.666 1.00 0.00 O ATOM 152 OE2 GLU A 13 -3.657 -3.178 8.166 1.00 0.00 O ATOM 0 H GLU A 13 0.500 -2.701 5.223 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.191 -3.204 6.343 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.081 -2.174 7.639 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.607 -0.702 6.847 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.549 -0.968 9.128 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.782 -0.819 7.892 1.00 0.00 H new ATOM 159 N GLN A 14 -3.224 -1.010 5.312 1.00 0.00 N ATOM 160 CA GLN A 14 -3.934 -0.109 4.412 1.00 0.00 C ATOM 161 C GLN A 14 -4.281 1.200 5.113 1.00 0.00 C ATOM 162 O GLN A 14 -5.008 1.209 6.107 1.00 0.00 O ATOM 163 CB GLN A 14 -5.209 -0.775 3.890 1.00 0.00 C ATOM 164 CG GLN A 14 -5.763 -0.127 2.631 1.00 0.00 C ATOM 165 CD GLN A 14 -7.222 -0.460 2.397 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.674 -1.567 2.690 1.00 0.00 O ATOM 167 NE2 GLN A 14 -7.971 0.501 1.868 1.00 0.00 N ATOM 0 H GLN A 14 -3.687 -1.162 6.208 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.278 0.114 3.571 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.003 -1.826 3.687 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.970 -0.744 4.670 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.648 0.955 2.703 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.178 -0.453 1.771 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.556 1.404 1.640 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.962 0.336 1.690 1.00 0.00 H new ATOM 176 N ARG A 15 -3.756 2.303 4.590 1.00 0.00 N ATOM 177 CA ARG A 15 -4.009 3.618 5.167 1.00 0.00 C ATOM 178 C ARG A 15 -4.133 4.676 4.074 1.00 0.00 C ATOM 179 O ARG A 15 -3.873 4.406 2.902 1.00 0.00 O ATOM 180 CB ARG A 15 -2.889 3.997 6.135 1.00 0.00 C ATOM 181 CG ARG A 15 -2.540 2.897 7.124 1.00 0.00 C ATOM 182 CD ARG A 15 -1.598 3.399 8.207 1.00 0.00 C ATOM 183 NE ARG A 15 -1.084 2.310 9.033 1.00 0.00 N ATOM 184 CZ ARG A 15 -0.260 2.491 10.059 1.00 0.00 C ATOM 185 NH1 ARG A 15 0.140 3.713 10.385 1.00 0.00 N ATOM 186 NH2 ARG A 15 0.164 1.451 10.763 1.00 0.00 N ATOM 0 H ARG A 15 -3.153 2.312 3.768 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.951 3.573 5.713 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.998 4.256 5.563 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.184 4.890 6.687 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.452 2.516 7.582 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.077 2.064 6.595 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.764 3.928 7.746 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.121 4.117 8.838 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.374 1.358 8.810 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.185 4.516 9.847 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.773 3.849 11.173 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.142 0.510 10.517 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.797 1.592 11.550 1.00 0.00 H new ATOM 200 N VAL A 16 -4.531 5.882 4.468 1.00 0.00 N ATOM 201 CA VAL A 16 -4.687 6.981 3.523 1.00 0.00 C ATOM 202 C VAL A 16 -4.034 8.255 4.048 1.00 0.00 C ATOM 203 O VAL A 16 -3.962 8.475 5.257 1.00 0.00 O ATOM 204 CB VAL A 16 -6.174 7.264 3.233 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.315 8.287 2.116 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.901 5.974 2.881 1.00 0.00 C ATOM 0 H VAL A 16 -4.751 6.122 5.435 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.194 6.677 2.600 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.630 7.679 4.132 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.372 8.474 1.925 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.829 9.217 2.411 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.845 7.904 1.210 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.950 6.191 2.679 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.445 5.529 1.996 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.829 5.276 3.715 1.00 0.00 H new ATOM 216 N ASP A 17 -3.557 9.089 3.132 1.00 0.00 N ATOM 217 CA ASP A 17 -2.910 10.343 3.502 1.00 0.00 C ATOM 218 C ASP A 17 -3.921 11.485 3.543 1.00 0.00 C ATOM 219 O ASP A 17 -5.108 11.284 3.295 1.00 0.00 O ATOM 220 CB ASP A 17 -1.788 10.672 2.514 1.00 0.00 C ATOM 221 CG ASP A 17 -0.656 11.445 3.162 1.00 0.00 C ATOM 222 OD1 ASP A 17 0.101 10.840 3.951 1.00 0.00 O ATOM 223 OD2 ASP A 17 -0.526 12.655 2.880 1.00 0.00 O ATOM 0 H ASP A 17 -3.606 8.920 2.127 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.484 10.224 4.498 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.397 9.747 2.091 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.195 11.254 1.687 1.00 0.00 H new ATOM 228 N GLN A 18 -3.438 12.683 3.859 1.00 0.00 N ATOM 229 CA GLN A 18 -4.299 13.856 3.935 1.00 0.00 C ATOM 230 C GLN A 18 -4.638 14.373 2.541 1.00 0.00 C ATOM 231 O GLN A 18 -5.414 15.318 2.389 1.00 0.00 O ATOM 232 CB GLN A 18 -3.623 14.960 4.750 1.00 0.00 C ATOM 233 CG GLN A 18 -2.347 15.487 4.119 1.00 0.00 C ATOM 234 CD GLN A 18 -1.560 16.386 5.054 1.00 0.00 C ATOM 235 OE1 GLN A 18 -0.506 16.003 5.561 1.00 0.00 O ATOM 236 NE2 GLN A 18 -2.071 17.589 5.287 1.00 0.00 N ATOM 0 H GLN A 18 -2.456 12.866 4.066 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.225 13.564 4.430 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.323 15.786 4.878 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.395 14.578 5.745 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.722 14.647 3.817 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.596 16.040 3.213 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.948 17.865 4.845 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.587 18.237 5.908 1.00 0.00 H new ATOM 245 N HIS A 19 -4.053 13.749 1.524 1.00 0.00 N ATOM 246 CA HIS A 19 -4.293 14.146 0.141 1.00 0.00 C ATOM 247 C HIS A 19 -5.401 13.302 -0.482 1.00 0.00 C ATOM 248 O HIS A 19 -6.056 13.724 -1.433 1.00 0.00 O ATOM 249 CB HIS A 19 -3.010 14.012 -0.680 1.00 0.00 C ATOM 250 CG HIS A 19 -1.918 14.940 -0.242 1.00 0.00 C ATOM 251 ND1 HIS A 19 -0.579 14.646 -0.386 1.00 0.00 N ATOM 252 CD2 HIS A 19 -1.975 16.160 0.340 1.00 0.00 C ATOM 253 CE1 HIS A 19 0.142 15.646 0.089 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.681 16.577 0.535 1.00 0.00 N ATOM 0 H HIS A 19 -3.409 12.966 1.632 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.610 15.189 0.138 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.651 12.985 -0.613 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.238 14.202 -1.729 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -2.870 16.704 0.602 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.221 15.694 0.109 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.401 17.463 0.956 1.00 0.00 H new ATOM 262 N GLY A 20 -5.603 12.106 0.061 1.00 0.00 N ATOM 263 CA GLY A 20 -6.632 11.220 -0.454 1.00 0.00 C ATOM 264 C GLY A 20 -6.058 10.078 -1.269 1.00 0.00 C ATOM 265 O GLY A 20 -6.794 9.355 -1.940 1.00 0.00 O ATOM 0 H GLY A 20 -5.073 11.734 0.849 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.208 10.815 0.378 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.324 11.792 -1.072 1.00 0.00 H new ATOM 269 N ARG A 21 -4.740 9.917 -1.212 1.00 0.00 N ATOM 270 CA ARG A 21 -4.068 8.857 -1.953 1.00 0.00 C ATOM 271 C ARG A 21 -3.810 7.647 -1.058 1.00 0.00 C ATOM 272 O ARG A 21 -2.962 7.692 -0.166 1.00 0.00 O ATOM 273 CB ARG A 21 -2.748 9.367 -2.533 1.00 0.00 C ATOM 274 CG ARG A 21 -2.924 10.320 -3.702 1.00 0.00 C ATOM 275 CD ARG A 21 -1.702 10.324 -4.607 1.00 0.00 C ATOM 276 NE ARG A 21 -1.599 11.556 -5.384 1.00 0.00 N ATOM 277 CZ ARG A 21 -0.704 11.746 -6.347 1.00 0.00 C ATOM 278 NH1 ARG A 21 0.162 10.787 -6.650 1.00 0.00 N ATOM 279 NH2 ARG A 21 -0.673 12.896 -7.010 1.00 0.00 N ATOM 0 H ARG A 21 -4.117 10.507 -0.661 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.721 8.550 -2.770 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.186 9.870 -1.746 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.150 8.515 -2.857 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.804 10.032 -4.278 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.104 11.328 -3.327 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.803 10.201 -4.003 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.750 9.471 -5.284 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.250 12.313 -5.176 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.141 9.902 -6.143 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.848 10.935 -7.390 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.337 13.635 -6.780 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.015 13.040 -7.749 1.00 0.00 H new ATOM 293 N VAL A 22 -4.546 6.568 -1.302 1.00 0.00 N ATOM 294 CA VAL A 22 -4.396 5.348 -0.520 1.00 0.00 C ATOM 295 C VAL A 22 -2.984 4.786 -0.641 1.00 0.00 C ATOM 296 O VAL A 22 -2.407 4.760 -1.728 1.00 0.00 O ATOM 297 CB VAL A 22 -5.405 4.270 -0.961 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.136 2.959 -0.240 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.830 4.743 -0.715 1.00 0.00 C ATOM 0 H VAL A 22 -5.253 6.514 -2.036 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.590 5.614 0.519 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.283 4.098 -2.031 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.859 2.210 -0.565 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.128 2.616 -0.473 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.228 3.110 0.836 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.530 3.970 -1.032 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.968 4.944 0.347 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.014 5.654 -1.284 1.00 0.00 H new ATOM 309 N TYR A 23 -2.433 4.338 0.481 1.00 0.00 N ATOM 310 CA TYR A 23 -1.087 3.777 0.501 1.00 0.00 C ATOM 311 C TYR A 23 -0.978 2.658 1.531 1.00 0.00 C ATOM 312 O TYR A 23 -1.592 2.717 2.597 1.00 0.00 O ATOM 313 CB TYR A 23 -0.063 4.871 0.808 1.00 0.00 C ATOM 314 CG TYR A 23 -0.177 5.433 2.208 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.373 4.764 3.294 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.836 6.633 2.443 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.270 5.273 4.574 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.943 7.150 3.720 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.390 6.466 4.782 1.00 0.00 C ATOM 320 OH TYR A 23 -0.493 6.977 6.054 1.00 0.00 O ATOM 0 H TYR A 23 -2.897 4.352 1.389 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.879 3.359 -0.484 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.940 4.468 0.668 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.184 5.682 0.089 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.890 3.829 3.135 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.272 7.171 1.614 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.704 4.740 5.407 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.457 8.085 3.885 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.986 7.823 6.028 1.00 0.00 H new ATOM 330 N TYR A 24 -0.191 1.639 1.205 1.00 0.00 N ATOM 331 CA TYR A 24 -0.002 0.504 2.100 1.00 0.00 C ATOM 332 C TYR A 24 1.282 0.658 2.911 1.00 0.00 C ATOM 333 O TYR A 24 2.225 1.321 2.484 1.00 0.00 O ATOM 334 CB TYR A 24 0.041 -0.801 1.301 1.00 0.00 C ATOM 335 CG TYR A 24 -1.057 -0.915 0.269 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.329 -0.412 0.520 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.824 -1.523 -0.957 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.336 -0.516 -0.420 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.824 -1.628 -1.905 1.00 0.00 C ATOM 340 CZ TYR A 24 -3.078 -1.124 -1.631 1.00 0.00 C ATOM 341 OH TYR A 24 -4.079 -1.225 -2.571 1.00 0.00 O ATOM 0 H TYR A 24 0.326 1.576 0.328 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.846 0.473 2.790 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.007 -0.880 0.802 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.031 -1.642 1.991 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.533 0.068 1.466 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.156 -1.921 -1.174 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.320 -0.124 -0.208 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.625 -2.102 -2.855 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.734 -1.678 -3.369 1.00 0.00 H new ATOM 351 N VAL A 25 1.308 0.039 4.087 1.00 0.00 N ATOM 352 CA VAL A 25 2.474 0.103 4.960 1.00 0.00 C ATOM 353 C VAL A 25 2.882 -1.285 5.439 1.00 0.00 C ATOM 354 O VAL A 25 2.105 -1.980 6.095 1.00 0.00 O ATOM 355 CB VAL A 25 2.209 0.999 6.186 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.497 1.249 6.953 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.573 2.313 5.756 1.00 0.00 C ATOM 0 H VAL A 25 0.534 -0.513 4.457 1.00 0.00 H new ATOM 0 HA VAL A 25 3.285 0.533 4.372 1.00 0.00 H new ATOM 0 HB VAL A 25 1.514 0.483 6.848 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.290 1.883 7.815 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.909 0.299 7.293 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.218 1.745 6.302 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.392 2.934 6.633 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.243 2.835 5.073 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.627 2.112 5.253 1.00 0.00 H new ATOM 367 N ASP A 26 4.104 -1.684 5.106 1.00 0.00 N ATOM 368 CA ASP A 26 4.617 -2.991 5.502 1.00 0.00 C ATOM 369 C ASP A 26 5.286 -2.918 6.872 1.00 0.00 C ATOM 370 O ASP A 26 6.226 -2.149 7.075 1.00 0.00 O ATOM 371 CB ASP A 26 5.611 -3.510 4.461 1.00 0.00 C ATOM 372 CG ASP A 26 5.679 -5.024 4.432 1.00 0.00 C ATOM 373 OD1 ASP A 26 5.694 -5.639 5.518 1.00 0.00 O ATOM 374 OD2 ASP A 26 5.713 -5.594 3.320 1.00 0.00 O ATOM 0 H ASP A 26 4.759 -1.121 4.563 1.00 0.00 H new ATOM 0 HA ASP A 26 3.776 -3.682 5.564 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.326 -3.143 3.475 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.601 -3.109 4.676 1.00 0.00 H new ATOM 379 N HIS A 27 4.796 -3.725 7.808 1.00 0.00 N ATOM 380 CA HIS A 27 5.346 -3.752 9.158 1.00 0.00 C ATOM 381 C HIS A 27 6.576 -4.651 9.225 1.00 0.00 C ATOM 382 O HIS A 27 7.210 -4.778 10.273 1.00 0.00 O ATOM 383 CB HIS A 27 4.291 -4.237 10.152 1.00 0.00 C ATOM 384 CG HIS A 27 3.161 -3.271 10.345 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.286 -2.102 11.065 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.881 -3.307 9.907 1.00 0.00 C ATOM 387 CE1 HIS A 27 2.132 -1.461 11.062 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.262 -2.171 10.367 1.00 0.00 N ATOM 0 H HIS A 27 4.019 -4.369 7.656 1.00 0.00 H new ATOM 0 HA HIS A 27 5.644 -2.737 9.423 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.889 -5.190 9.807 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.768 -4.422 11.114 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.430 -4.084 9.308 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.933 -0.516 11.546 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.289 -1.917 10.199 1.00 0.00 H new ATOM 396 N VAL A 28 6.910 -5.276 8.100 1.00 0.00 N ATOM 397 CA VAL A 28 8.064 -6.163 8.030 1.00 0.00 C ATOM 398 C VAL A 28 9.248 -5.474 7.360 1.00 0.00 C ATOM 399 O VAL A 28 10.389 -5.622 7.792 1.00 0.00 O ATOM 400 CB VAL A 28 7.733 -7.455 7.261 1.00 0.00 C ATOM 401 CG1 VAL A 28 8.952 -8.363 7.191 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.559 -8.174 7.908 1.00 0.00 C ATOM 0 H VAL A 28 6.396 -5.184 7.224 1.00 0.00 H new ATOM 0 HA VAL A 28 8.329 -6.418 9.056 1.00 0.00 H new ATOM 0 HB VAL A 28 7.450 -7.188 6.243 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.698 -9.271 6.644 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.763 -7.845 6.679 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.269 -8.624 8.200 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.339 -9.085 7.351 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.811 -8.430 8.937 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.685 -7.523 7.900 1.00 0.00 H new ATOM 412 N GLU A 29 8.964 -4.720 6.301 1.00 0.00 N ATOM 413 CA GLU A 29 10.007 -4.009 5.571 1.00 0.00 C ATOM 414 C GLU A 29 10.021 -2.530 5.947 1.00 0.00 C ATOM 415 O GLU A 29 11.015 -1.834 5.737 1.00 0.00 O ATOM 416 CB GLU A 29 9.798 -4.162 4.062 1.00 0.00 C ATOM 417 CG GLU A 29 10.345 -5.464 3.501 1.00 0.00 C ATOM 418 CD GLU A 29 9.469 -6.656 3.837 1.00 0.00 C ATOM 419 OE1 GLU A 29 8.232 -6.494 3.872 1.00 0.00 O ATOM 420 OE2 GLU A 29 10.023 -7.753 4.064 1.00 0.00 O ATOM 0 H GLU A 29 8.023 -4.587 5.931 1.00 0.00 H new ATOM 0 HA GLU A 29 10.968 -4.444 5.843 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.732 -4.101 3.843 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.276 -3.326 3.551 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.437 -5.379 2.418 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.348 -5.632 3.894 1.00 0.00 H new ATOM 427 N LYS A 30 8.911 -2.056 6.502 1.00 0.00 N ATOM 428 CA LYS A 30 8.793 -0.660 6.908 1.00 0.00 C ATOM 429 C LYS A 30 8.886 0.268 5.700 1.00 0.00 C ATOM 430 O LYS A 30 9.712 1.180 5.669 1.00 0.00 O ATOM 431 CB LYS A 30 9.887 -0.309 7.920 1.00 0.00 C ATOM 432 CG LYS A 30 10.017 -1.316 9.050 1.00 0.00 C ATOM 433 CD LYS A 30 8.785 -1.319 9.938 1.00 0.00 C ATOM 434 CE LYS A 30 8.771 -0.124 10.877 1.00 0.00 C ATOM 435 NZ LYS A 30 9.521 -0.397 12.134 1.00 0.00 N ATOM 0 H LYS A 30 8.079 -2.618 6.681 1.00 0.00 H new ATOM 0 HA LYS A 30 7.817 -0.524 7.374 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.842 -0.235 7.399 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.677 0.674 8.343 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.170 -2.312 8.635 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.897 -1.081 9.648 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.889 -1.306 9.318 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.757 -2.240 10.520 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.208 0.738 10.374 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.740 0.136 11.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.488 0.442 12.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.089 -1.204 12.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.511 -0.620 11.906 1.00 0.00 H new ATOM 449 N ARG A 31 8.035 0.027 4.710 1.00 0.00 N ATOM 450 CA ARG A 31 8.021 0.841 3.500 1.00 0.00 C ATOM 451 C ARG A 31 6.617 1.364 3.212 1.00 0.00 C ATOM 452 O ARG A 31 5.622 0.718 3.544 1.00 0.00 O ATOM 453 CB ARG A 31 8.530 0.031 2.307 1.00 0.00 C ATOM 454 CG ARG A 31 7.900 -1.349 2.195 1.00 0.00 C ATOM 455 CD ARG A 31 8.219 -2.000 0.858 1.00 0.00 C ATOM 456 NE ARG A 31 9.655 -2.043 0.599 1.00 0.00 N ATOM 457 CZ ARG A 31 10.200 -2.720 -0.405 1.00 0.00 C ATOM 458 NH1 ARG A 31 9.432 -3.408 -1.240 1.00 0.00 N ATOM 459 NH2 ARG A 31 11.516 -2.714 -0.575 1.00 0.00 N ATOM 0 H ARG A 31 7.346 -0.725 4.721 1.00 0.00 H new ATOM 0 HA ARG A 31 8.682 1.693 3.659 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.333 0.587 1.390 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.612 -0.078 2.387 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.262 -1.982 3.005 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.819 -1.268 2.313 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.818 -3.013 0.843 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.723 -1.449 0.059 1.00 0.00 H new ATOM 0 HE ARG A 31 10.273 -1.525 1.223 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.420 -3.418 -1.112 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.853 -3.927 -2.010 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.111 -2.189 0.066 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.933 -3.235 -1.347 1.00 0.00 H new ATOM 473 N THR A 32 6.542 2.537 2.592 1.00 0.00 N ATOM 474 CA THR A 32 5.260 3.147 2.261 1.00 0.00 C ATOM 475 C THR A 32 5.107 3.320 0.753 1.00 0.00 C ATOM 476 O THR A 32 5.991 3.855 0.086 1.00 0.00 O ATOM 477 CB THR A 32 5.098 4.519 2.941 1.00 0.00 C ATOM 478 OG1 THR A 32 6.351 5.210 2.956 1.00 0.00 O ATOM 479 CG2 THR A 32 4.584 4.359 4.365 1.00 0.00 C ATOM 0 H THR A 32 7.355 3.084 2.309 1.00 0.00 H new ATOM 0 HA THR A 32 4.486 2.474 2.628 1.00 0.00 H new ATOM 0 HB THR A 32 4.372 5.099 2.371 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.238 6.082 3.389 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.477 5.341 4.826 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.616 3.859 4.348 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.291 3.762 4.942 1.00 0.00 H new ATOM 487 N THR A 33 3.977 2.863 0.223 1.00 0.00 N ATOM 488 CA THR A 33 3.707 2.965 -1.207 1.00 0.00 C ATOM 489 C THR A 33 2.226 3.211 -1.470 1.00 0.00 C ATOM 490 O THR A 33 1.364 2.629 -0.811 1.00 0.00 O ATOM 491 CB THR A 33 4.147 1.692 -1.954 1.00 0.00 C ATOM 492 OG1 THR A 33 3.753 1.771 -3.329 1.00 0.00 O ATOM 493 CG2 THR A 33 3.538 0.453 -1.316 1.00 0.00 C ATOM 0 H THR A 33 3.234 2.419 0.762 1.00 0.00 H new ATOM 0 HA THR A 33 4.284 3.812 -1.579 1.00 0.00 H new ATOM 0 HB THR A 33 5.233 1.616 -1.891 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.961 1.213 -3.475 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.863 -0.434 -1.860 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.863 0.381 -0.278 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.451 0.523 -1.351 1.00 0.00 H new ATOM 501 N TRP A 34 1.937 4.073 -2.437 1.00 0.00 N ATOM 502 CA TRP A 34 0.559 4.395 -2.788 1.00 0.00 C ATOM 503 C TRP A 34 -0.086 3.250 -3.563 1.00 0.00 C ATOM 504 O TRP A 34 -1.306 3.089 -3.549 1.00 0.00 O ATOM 505 CB TRP A 34 0.508 5.680 -3.616 1.00 0.00 C ATOM 506 CG TRP A 34 1.335 6.791 -3.040 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.612 7.126 -3.387 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.941 7.708 -2.014 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.036 8.197 -2.639 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.030 8.573 -1.789 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.224 7.884 -1.264 1.00 0.00 C ATOM 512 CZ2 TRP A 34 1.985 9.597 -0.846 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.267 8.900 -0.328 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.831 9.746 -0.127 1.00 0.00 C ATOM 0 H TRP A 34 2.639 4.562 -2.993 1.00 0.00 H new ATOM 0 HA TRP A 34 0.000 4.545 -1.864 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.854 5.466 -4.627 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.527 6.011 -3.696 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.202 6.623 -4.139 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.952 8.641 -2.706 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.076 7.238 -1.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.831 10.250 -0.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.162 9.044 0.258 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.765 10.532 0.611 1.00 0.00 H new ATOM 525 N ASP A 35 0.741 2.460 -4.239 1.00 0.00 N ATOM 526 CA ASP A 35 0.250 1.329 -5.020 1.00 0.00 C ATOM 527 C ASP A 35 0.638 0.008 -4.363 1.00 0.00 C ATOM 528 O ASP A 35 1.220 -0.012 -3.280 1.00 0.00 O ATOM 529 CB ASP A 35 0.803 1.388 -6.444 1.00 0.00 C ATOM 530 CG ASP A 35 0.232 2.545 -7.240 1.00 0.00 C ATOM 531 OD1 ASP A 35 -0.738 3.173 -6.764 1.00 0.00 O ATOM 532 OD2 ASP A 35 0.757 2.826 -8.337 1.00 0.00 O ATOM 0 H ASP A 35 1.754 2.581 -4.262 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.838 1.389 -5.059 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.889 1.478 -6.405 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.579 0.453 -6.957 1.00 0.00 H new ATOM 537 N ARG A 36 0.310 -1.095 -5.029 1.00 0.00 N ATOM 538 CA ARG A 36 0.621 -2.421 -4.510 1.00 0.00 C ATOM 539 C ARG A 36 2.126 -2.677 -4.539 1.00 0.00 C ATOM 540 O ARG A 36 2.879 -2.019 -5.257 1.00 0.00 O ATOM 541 CB ARG A 36 -0.104 -3.495 -5.325 1.00 0.00 C ATOM 542 CG ARG A 36 -1.506 -3.795 -4.823 1.00 0.00 C ATOM 543 CD ARG A 36 -2.291 -4.628 -5.825 1.00 0.00 C ATOM 544 NE ARG A 36 -2.128 -6.060 -5.594 1.00 0.00 N ATOM 545 CZ ARG A 36 -1.154 -6.785 -6.130 1.00 0.00 C ATOM 546 NH1 ARG A 36 -0.258 -6.214 -6.925 1.00 0.00 N ATOM 547 NH2 ARG A 36 -1.072 -8.084 -5.873 1.00 0.00 N ATOM 0 H ARG A 36 -0.171 -1.096 -5.929 1.00 0.00 H new ATOM 0 HA ARG A 36 0.281 -2.467 -3.476 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.160 -3.174 -6.365 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.484 -4.413 -5.306 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.447 -4.327 -3.873 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.033 -2.860 -4.633 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.348 -4.369 -5.762 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.962 -4.384 -6.835 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.800 -6.530 -4.987 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.317 -5.216 -7.125 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.490 -6.773 -7.336 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.758 -8.527 -5.262 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.323 -8.639 -6.286 1.00 0.00 H new ATOM 561 N PRO A 37 2.575 -3.655 -3.739 1.00 0.00 N ATOM 562 CA PRO A 37 3.993 -4.019 -3.655 1.00 0.00 C ATOM 563 C PRO A 37 4.495 -4.695 -4.927 1.00 0.00 C ATOM 564 O PRO A 37 4.146 -5.841 -5.212 1.00 0.00 O ATOM 565 CB PRO A 37 4.038 -4.997 -2.478 1.00 0.00 C ATOM 566 CG PRO A 37 2.667 -5.575 -2.411 1.00 0.00 C ATOM 567 CD PRO A 37 1.735 -4.482 -2.857 1.00 0.00 C ATOM 0 HA PRO A 37 4.631 -3.145 -3.527 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.787 -5.773 -2.637 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.298 -4.488 -1.550 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.580 -6.449 -3.056 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.430 -5.901 -1.398 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.870 -4.883 -3.386 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.354 -3.909 -2.012 1.00 0.00 H new ATOM 575 N SER A 38 5.314 -3.978 -5.688 1.00 0.00 N ATOM 576 CA SER A 38 5.862 -4.507 -6.931 1.00 0.00 C ATOM 577 C SER A 38 7.361 -4.762 -6.800 1.00 0.00 C ATOM 578 O SER A 38 8.171 -3.842 -6.897 1.00 0.00 O ATOM 579 CB SER A 38 5.599 -3.536 -8.084 1.00 0.00 C ATOM 580 OG SER A 38 6.507 -3.750 -9.149 1.00 0.00 O ATOM 0 H SER A 38 5.613 -3.029 -5.466 1.00 0.00 H new ATOM 0 HA SER A 38 5.366 -5.455 -7.142 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.577 -3.661 -8.443 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.688 -2.510 -7.727 1.00 0.00 H new ATOM 0 HG SER A 38 6.316 -3.118 -9.873 1.00 0.00 H new ATOM 586 N GLY A 39 7.723 -6.024 -6.579 1.00 0.00 N ATOM 587 CA GLY A 39 9.122 -6.379 -6.438 1.00 0.00 C ATOM 588 C GLY A 39 9.346 -7.877 -6.482 1.00 0.00 C ATOM 589 O GLY A 39 8.404 -8.669 -6.461 1.00 0.00 O ATOM 0 H GLY A 39 7.072 -6.805 -6.495 1.00 0.00 H new ATOM 0 HA2 GLY A 39 9.696 -5.905 -7.234 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.500 -5.985 -5.495 1.00 0.00 H new ATOM 593 N PRO A 40 10.622 -8.288 -6.548 1.00 0.00 N ATOM 594 CA PRO A 40 10.996 -9.704 -6.600 1.00 0.00 C ATOM 595 C PRO A 40 10.732 -10.421 -5.280 1.00 0.00 C ATOM 596 O PRO A 40 11.585 -10.444 -4.393 1.00 0.00 O ATOM 597 CB PRO A 40 12.499 -9.663 -6.893 1.00 0.00 C ATOM 598 CG PRO A 40 12.950 -8.342 -6.373 1.00 0.00 C ATOM 599 CD PRO A 40 11.796 -7.400 -6.578 1.00 0.00 C ATOM 0 HA PRO A 40 10.417 -10.252 -7.343 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.021 -10.482 -6.399 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.697 -9.757 -7.961 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.217 -8.408 -5.318 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.836 -7.995 -6.905 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.749 -6.645 -5.793 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.874 -6.869 -7.527 1.00 0.00 H new ATOM 607 N SER A 41 9.545 -11.007 -5.159 1.00 0.00 N ATOM 608 CA SER A 41 9.167 -11.722 -3.946 1.00 0.00 C ATOM 609 C SER A 41 8.635 -13.113 -4.279 1.00 0.00 C ATOM 610 O SER A 41 7.473 -13.425 -4.018 1.00 0.00 O ATOM 611 CB SER A 41 8.111 -10.933 -3.170 1.00 0.00 C ATOM 612 OG SER A 41 7.085 -10.471 -4.032 1.00 0.00 O ATOM 0 H SER A 41 8.829 -11.001 -5.886 1.00 0.00 H new ATOM 0 HA SER A 41 10.057 -11.830 -3.326 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.680 -11.563 -2.392 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.580 -10.085 -2.670 1.00 0.00 H new ATOM 0 HG SER A 41 6.694 -11.231 -4.511 1.00 0.00 H new ATOM 618 N SER A 42 9.495 -13.947 -4.857 1.00 0.00 N ATOM 619 CA SER A 42 9.112 -15.303 -5.230 1.00 0.00 C ATOM 620 C SER A 42 10.188 -16.303 -4.820 1.00 0.00 C ATOM 621 O SER A 42 11.352 -16.168 -5.193 1.00 0.00 O ATOM 622 CB SER A 42 8.868 -15.389 -6.738 1.00 0.00 C ATOM 623 OG SER A 42 8.092 -16.530 -7.064 1.00 0.00 O ATOM 0 H SER A 42 10.462 -13.706 -5.077 1.00 0.00 H new ATOM 0 HA SER A 42 8.190 -15.552 -4.705 1.00 0.00 H new ATOM 0 HB2 SER A 42 8.358 -14.488 -7.079 1.00 0.00 H new ATOM 0 HB3 SER A 42 9.823 -15.432 -7.262 1.00 0.00 H new ATOM 0 HG SER A 42 7.948 -16.562 -8.033 1.00 0.00 H new ATOM 629 N GLY A 43 9.788 -17.309 -4.047 1.00 0.00 N ATOM 630 CA GLY A 43 10.730 -18.318 -3.597 1.00 0.00 C ATOM 631 C GLY A 43 10.432 -18.803 -2.192 1.00 0.00 C ATOM 632 O GLY A 43 9.272 -19.073 -1.884 1.00 0.00 O ATOM 0 H GLY A 43 8.830 -17.443 -3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.706 -19.165 -4.283 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.740 -17.909 -3.630 1.00 0.00 H new TER 636 GLY A 43