USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 280 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 25 HIS : no HD1:sc= 0.987 K(o=1.3,f=-5.1!) USER MOD Set 1.2: B 107 TYR OH : rot 27:sc= 0.327 USER MOD Set 2.1: A 24 ASN : amide:sc= 0.38 K(o=0.38,f=-10!) USER MOD Set 2.2: A 26 ASN : amide:sc= 0 X(o=0.38,f=0.38) USER MOD Set 3.1: A 12 LYS NZ :NH3+ -166:sc= 0.876 (180deg=0) USER MOD Set 3.2: A 14 THR OG1 : rot 180:sc= 0.816 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0123 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -178:sc= -1.54 USER MOD Single : A 30 THR OG1 : rot 162:sc= 1.27 USER MOD Single : A 31 GLN : amide:sc= -1.26 X(o=-1.3,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 5 1.366 -10.674 -3.826 1.00 0.00 N ATOM 2 CA PRO A 5 0.208 -10.277 -4.626 1.00 0.00 C ATOM 3 C PRO A 5 -0.952 -9.839 -3.740 1.00 0.00 C ATOM 4 O PRO A 5 -1.365 -10.576 -2.847 1.00 0.00 O ATOM 5 CB PRO A 5 -0.165 -11.555 -5.399 1.00 0.00 C ATOM 6 CG PRO A 5 0.885 -12.568 -5.063 1.00 0.00 C ATOM 7 CD PRO A 5 1.497 -12.131 -3.763 1.00 0.00 C ATOM 0 HA PRO A 5 0.428 -9.431 -5.277 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.154 -11.910 -5.110 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.194 -11.366 -6.472 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.449 -13.563 -4.972 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.639 -12.621 -5.849 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.970 -12.549 -2.905 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.538 -12.442 -3.680 1.00 0.00 H new ATOM 15 N LEU A 6 -1.492 -8.658 -3.989 1.00 0.00 N ATOM 16 CA LEU A 6 -2.506 -8.106 -3.104 1.00 0.00 C ATOM 17 C LEU A 6 -3.920 -8.510 -3.515 1.00 0.00 C ATOM 18 O LEU A 6 -4.203 -8.761 -4.689 1.00 0.00 O ATOM 19 CB LEU A 6 -2.375 -6.559 -2.951 1.00 0.00 C ATOM 20 CG LEU A 6 -2.291 -5.672 -4.226 1.00 0.00 C ATOM 21 CD1 LEU A 6 -1.023 -5.938 -5.025 1.00 0.00 C ATOM 22 CD2 LEU A 6 -3.511 -5.835 -5.115 1.00 0.00 C ATOM 0 H LEU A 6 -1.250 -8.069 -4.786 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.323 -8.544 -2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.229 -6.214 -2.368 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.483 -6.363 -2.356 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.261 -4.641 -3.874 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.007 -5.297 -5.906 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.151 -5.726 -4.406 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.001 -6.982 -5.336 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.409 -5.197 -5.993 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.595 -6.875 -5.430 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.405 -5.550 -4.561 1.00 0.00 H new ATOM 34 N PRO A 7 -4.808 -8.615 -2.517 1.00 0.00 N ATOM 35 CA PRO A 7 -6.233 -8.819 -2.695 1.00 0.00 C ATOM 36 C PRO A 7 -6.924 -7.467 -2.617 1.00 0.00 C ATOM 37 O PRO A 7 -7.026 -6.884 -1.535 1.00 0.00 O ATOM 38 CB PRO A 7 -6.594 -9.692 -1.487 1.00 0.00 C ATOM 39 CG PRO A 7 -5.479 -9.492 -0.484 1.00 0.00 C ATOM 40 CD PRO A 7 -4.494 -8.526 -1.093 1.00 0.00 C ATOM 0 HA PRO A 7 -6.521 -9.273 -3.643 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.556 -9.398 -1.066 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.678 -10.740 -1.774 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.872 -9.100 0.454 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.994 -10.441 -0.254 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.627 -7.514 -0.710 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.463 -8.812 -0.886 1.00 0.00 H new ATOM 48 N PRO A 8 -7.396 -6.912 -3.732 1.00 0.00 N ATOM 49 CA PRO A 8 -7.520 -5.482 -3.799 1.00 0.00 C ATOM 50 C PRO A 8 -8.841 -4.884 -3.325 1.00 0.00 C ATOM 51 O PRO A 8 -9.802 -4.714 -4.082 1.00 0.00 O ATOM 52 CB PRO A 8 -7.325 -5.220 -5.292 1.00 0.00 C ATOM 53 CG PRO A 8 -7.777 -6.470 -5.990 1.00 0.00 C ATOM 54 CD PRO A 8 -7.807 -7.581 -4.968 1.00 0.00 C ATOM 0 HA PRO A 8 -6.808 -5.010 -3.122 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.908 -4.358 -5.617 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.281 -5.002 -5.518 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.764 -6.327 -6.429 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.099 -6.719 -6.806 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.802 -8.018 -4.878 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.126 -8.390 -5.233 1.00 0.00 H new ATOM 62 N GLY A 9 -8.864 -4.617 -2.028 1.00 0.00 N ATOM 63 CA GLY A 9 -9.366 -3.371 -1.495 1.00 0.00 C ATOM 64 C GLY A 9 -8.170 -2.451 -1.429 1.00 0.00 C ATOM 65 O GLY A 9 -8.265 -1.222 -1.353 1.00 0.00 O ATOM 0 H GLY A 9 -8.531 -5.267 -1.315 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.146 -2.956 -2.134 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.806 -3.515 -0.508 1.00 0.00 H new ATOM 69 N TRP A 10 -7.029 -3.144 -1.448 1.00 0.00 N ATOM 70 CA TRP A 10 -5.692 -2.593 -1.377 1.00 0.00 C ATOM 71 C TRP A 10 -5.197 -2.297 -2.788 1.00 0.00 C ATOM 72 O TRP A 10 -5.596 -2.966 -3.741 1.00 0.00 O ATOM 73 CB TRP A 10 -4.752 -3.635 -0.763 1.00 0.00 C ATOM 74 CG TRP A 10 -5.189 -4.161 0.575 1.00 0.00 C ATOM 75 CD1 TRP A 10 -6.109 -5.145 0.806 1.00 0.00 C ATOM 76 CD2 TRP A 10 -4.701 -3.762 1.853 1.00 0.00 C ATOM 77 NE1 TRP A 10 -6.232 -5.366 2.153 1.00 0.00 N ATOM 78 CE2 TRP A 10 -5.376 -4.532 2.820 1.00 0.00 C ATOM 79 CE3 TRP A 10 -3.765 -2.825 2.274 1.00 0.00 C ATOM 80 CZ2 TRP A 10 -5.134 -4.390 4.183 1.00 0.00 C ATOM 81 CZ3 TRP A 10 -3.522 -2.688 3.621 1.00 0.00 C ATOM 82 CH2 TRP A 10 -4.204 -3.465 4.564 1.00 0.00 C ATOM 0 H TRP A 10 -7.023 -4.162 -1.517 1.00 0.00 H new ATOM 0 HA TRP A 10 -5.708 -1.684 -0.775 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.658 -4.472 -1.455 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.761 -3.194 -0.659 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.658 -5.671 0.039 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -6.860 -6.042 2.588 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.237 -2.215 1.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.661 -4.988 4.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.791 -1.967 3.957 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.991 -3.331 5.614 1.00 0.00 H new ATOM 93 N GLU A 11 -4.341 -1.308 -2.921 1.00 0.00 N ATOM 94 CA GLU A 11 -3.844 -0.908 -4.208 1.00 0.00 C ATOM 95 C GLU A 11 -2.344 -0.833 -4.087 1.00 0.00 C ATOM 96 O GLU A 11 -1.819 -0.607 -2.995 1.00 0.00 O ATOM 97 CB GLU A 11 -4.402 0.442 -4.668 1.00 0.00 C ATOM 98 CG GLU A 11 -3.963 1.591 -3.791 1.00 0.00 C ATOM 99 CD GLU A 11 -3.948 2.914 -4.523 1.00 0.00 C ATOM 100 OE1 GLU A 11 -3.315 2.998 -5.594 1.00 0.00 O ATOM 101 OE2 GLU A 11 -4.545 3.885 -4.019 1.00 0.00 O ATOM 0 H GLU A 11 -3.974 -0.764 -2.140 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.161 -1.633 -4.958 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -4.082 0.631 -5.693 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.491 0.395 -4.678 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.631 1.663 -2.933 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.966 1.385 -3.402 1.00 0.00 H new ATOM 108 N LYS A 12 -1.654 -1.070 -5.165 1.00 0.00 N ATOM 109 CA LYS A 12 -0.235 -1.073 -5.125 1.00 0.00 C ATOM 110 C LYS A 12 0.281 0.336 -5.404 1.00 0.00 C ATOM 111 O LYS A 12 0.213 0.829 -6.533 1.00 0.00 O ATOM 112 CB LYS A 12 0.270 -2.058 -6.183 1.00 0.00 C ATOM 113 CG LYS A 12 1.766 -2.238 -6.187 1.00 0.00 C ATOM 114 CD LYS A 12 2.481 -1.076 -6.871 1.00 0.00 C ATOM 115 CE LYS A 12 3.972 -1.336 -7.051 1.00 0.00 C ATOM 116 NZ LYS A 12 4.628 -0.293 -7.889 1.00 0.00 N ATOM 0 H LYS A 12 -2.059 -1.263 -6.081 1.00 0.00 H new ATOM 0 HA LYS A 12 0.126 -1.380 -4.143 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.202 -3.027 -6.018 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.047 -1.713 -7.167 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.123 -2.329 -5.161 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.018 -3.168 -6.696 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.026 -0.896 -7.845 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.342 -0.170 -6.282 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.454 -1.370 -6.074 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.116 -2.313 -7.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.569 -0.624 -8.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.048 -0.109 -8.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.726 0.584 -7.338 1.00 0.00 H new ATOM 130 N ARG A 13 0.763 0.991 -4.363 1.00 0.00 N ATOM 131 CA ARG A 13 1.447 2.263 -4.521 1.00 0.00 C ATOM 132 C ARG A 13 2.895 2.130 -4.096 1.00 0.00 C ATOM 133 O ARG A 13 3.193 1.629 -3.012 1.00 0.00 O ATOM 134 CB ARG A 13 0.787 3.381 -3.706 1.00 0.00 C ATOM 135 CG ARG A 13 -0.619 3.744 -4.151 1.00 0.00 C ATOM 136 CD ARG A 13 -1.211 4.828 -3.261 1.00 0.00 C ATOM 137 NE ARG A 13 -1.413 6.098 -3.964 1.00 0.00 N ATOM 138 CZ ARG A 13 -0.826 7.248 -3.621 1.00 0.00 C ATOM 139 NH1 ARG A 13 0.079 7.276 -2.644 1.00 0.00 N ATOM 140 NH2 ARG A 13 -1.136 8.369 -4.259 1.00 0.00 N ATOM 0 H ARG A 13 0.694 0.664 -3.399 1.00 0.00 H new ATOM 0 HA ARG A 13 1.385 2.531 -5.576 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.756 3.079 -2.659 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.413 4.272 -3.763 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.599 4.088 -5.185 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.253 2.858 -4.122 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.166 4.483 -2.864 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.551 4.991 -2.409 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.042 6.104 -4.767 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.327 6.417 -2.154 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.524 8.157 -2.386 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.823 8.354 -5.012 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.687 9.246 -3.996 1.00 0.00 H new ATOM 154 N THR A 14 3.791 2.561 -4.963 1.00 0.00 N ATOM 155 CA THR A 14 5.189 2.661 -4.610 1.00 0.00 C ATOM 156 C THR A 14 5.448 4.047 -4.033 1.00 0.00 C ATOM 157 O THR A 14 4.761 5.009 -4.391 1.00 0.00 O ATOM 158 CB THR A 14 6.099 2.443 -5.846 1.00 0.00 C ATOM 159 OG1 THR A 14 5.285 2.358 -7.029 1.00 0.00 O ATOM 160 CG2 THR A 14 6.938 1.179 -5.722 1.00 0.00 C ATOM 0 H THR A 14 3.573 2.847 -5.917 1.00 0.00 H new ATOM 0 HA THR A 14 5.421 1.888 -3.878 1.00 0.00 H new ATOM 0 HB THR A 14 6.781 3.291 -5.910 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.859 2.222 -7.812 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.560 1.067 -6.610 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.574 1.250 -4.840 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.281 0.314 -5.627 1.00 0.00 H new ATOM 168 N ASP A 15 6.404 4.149 -3.133 1.00 0.00 N ATOM 169 CA ASP A 15 6.872 5.446 -2.698 1.00 0.00 C ATOM 170 C ASP A 15 7.992 5.797 -3.641 1.00 0.00 C ATOM 171 O ASP A 15 8.655 4.889 -4.144 1.00 0.00 O ATOM 172 CB ASP A 15 7.325 5.492 -1.230 1.00 0.00 C ATOM 173 CG ASP A 15 8.540 4.649 -0.913 1.00 0.00 C ATOM 174 OD1 ASP A 15 9.668 5.096 -1.220 1.00 0.00 O ATOM 175 OD2 ASP A 15 8.378 3.580 -0.308 1.00 0.00 O ATOM 0 H ASP A 15 6.868 3.355 -2.692 1.00 0.00 H new ATOM 0 HA ASP A 15 6.057 6.169 -2.730 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.539 6.527 -0.963 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.499 5.164 -0.599 1.00 0.00 H new ATOM 180 N SER A 16 8.191 7.091 -3.870 1.00 0.00 N ATOM 181 CA SER A 16 8.768 7.619 -5.104 1.00 0.00 C ATOM 182 C SER A 16 9.751 6.683 -5.822 1.00 0.00 C ATOM 183 O SER A 16 9.580 6.443 -7.019 1.00 0.00 O ATOM 184 CB SER A 16 9.447 8.953 -4.798 1.00 0.00 C ATOM 185 OG SER A 16 8.545 9.832 -4.138 1.00 0.00 O ATOM 0 H SER A 16 7.952 7.815 -3.193 1.00 0.00 H new ATOM 0 HA SER A 16 7.937 7.737 -5.800 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.324 8.786 -4.173 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.797 9.410 -5.723 1.00 0.00 H new ATOM 0 HG SER A 16 8.996 10.681 -3.948 1.00 0.00 H new ATOM 191 N ASN A 17 10.759 6.142 -5.148 1.00 0.00 N ATOM 192 CA ASN A 17 11.725 5.330 -5.870 1.00 0.00 C ATOM 193 C ASN A 17 11.337 3.843 -5.902 1.00 0.00 C ATOM 194 O ASN A 17 10.781 3.346 -6.884 1.00 0.00 O ATOM 195 CB ASN A 17 13.110 5.489 -5.226 1.00 0.00 C ATOM 196 CG ASN A 17 14.212 4.781 -5.993 1.00 0.00 C ATOM 197 OD1 ASN A 17 14.474 3.595 -5.785 1.00 0.00 O ATOM 198 ND2 ASN A 17 14.883 5.513 -6.862 1.00 0.00 N ATOM 0 H ASN A 17 10.924 6.244 -4.147 1.00 0.00 H new ATOM 0 HA ASN A 17 11.742 5.682 -6.902 1.00 0.00 H new ATOM 0 HB2 ASN A 17 13.350 6.550 -5.154 1.00 0.00 H new ATOM 0 HB3 ASN A 17 13.077 5.100 -4.208 1.00 0.00 H new ATOM 0 HD21 ASN A 17 15.651 5.100 -7.391 1.00 0.00 H new ATOM 0 HD22 ASN A 17 14.634 6.492 -7.004 1.00 0.00 H new ATOM 205 N GLY A 18 11.640 3.161 -4.810 1.00 0.00 N ATOM 206 CA GLY A 18 11.570 1.709 -4.765 1.00 0.00 C ATOM 207 C GLY A 18 10.279 1.073 -4.313 1.00 0.00 C ATOM 208 O GLY A 18 9.708 0.234 -5.008 1.00 0.00 O ATOM 0 H GLY A 18 11.939 3.593 -3.936 1.00 0.00 H new ATOM 0 HA2 GLY A 18 11.795 1.333 -5.763 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.364 1.357 -4.106 1.00 0.00 H new ATOM 212 N ARG A 19 9.850 1.458 -3.130 1.00 0.00 N ATOM 213 CA ARG A 19 9.107 0.556 -2.249 1.00 0.00 C ATOM 214 C ARG A 19 7.602 0.596 -2.456 1.00 0.00 C ATOM 215 O ARG A 19 7.006 1.659 -2.533 1.00 0.00 O ATOM 216 CB ARG A 19 9.421 0.936 -0.812 1.00 0.00 C ATOM 217 CG ARG A 19 8.867 0.008 0.245 1.00 0.00 C ATOM 218 CD ARG A 19 8.789 0.750 1.561 1.00 0.00 C ATOM 219 NE ARG A 19 8.938 -0.121 2.724 1.00 0.00 N ATOM 220 CZ ARG A 19 9.528 0.274 3.852 1.00 0.00 C ATOM 221 NH1 ARG A 19 9.974 1.519 3.955 1.00 0.00 N ATOM 222 NH2 ARG A 19 9.676 -0.560 4.870 1.00 0.00 N ATOM 0 H ARG A 19 9.999 2.392 -2.747 1.00 0.00 H new ATOM 0 HA ARG A 19 9.421 -0.461 -2.485 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.504 0.984 -0.696 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.036 1.939 -0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.878 -0.347 -0.046 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.504 -0.871 0.346 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.566 1.514 1.586 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.831 1.267 1.623 1.00 0.00 H new ATOM 0 HE ARG A 19 8.575 -1.073 2.671 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.864 2.166 3.174 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.427 1.829 4.815 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.336 -1.519 4.797 1.00 0.00 H new ATOM 0 HH22 ARG A 19 10.130 -0.243 5.727 1.00 0.00 H new ATOM 236 N VAL A 20 6.996 -0.581 -2.522 1.00 0.00 N ATOM 237 CA VAL A 20 5.549 -0.683 -2.572 1.00 0.00 C ATOM 238 C VAL A 20 4.972 -0.904 -1.184 1.00 0.00 C ATOM 239 O VAL A 20 5.505 -1.663 -0.372 1.00 0.00 O ATOM 240 CB VAL A 20 5.050 -1.815 -3.506 1.00 0.00 C ATOM 241 CG1 VAL A 20 5.704 -3.142 -3.146 1.00 0.00 C ATOM 242 CG2 VAL A 20 3.514 -1.923 -3.449 1.00 0.00 C ATOM 0 H VAL A 20 7.485 -1.476 -2.542 1.00 0.00 H new ATOM 0 HA VAL A 20 5.201 0.266 -2.979 1.00 0.00 H new ATOM 0 HB VAL A 20 5.336 -1.568 -4.528 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.338 -3.921 -3.815 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.786 -3.054 -3.248 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.457 -3.402 -2.117 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.181 -2.723 -4.111 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.202 -2.143 -2.428 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.071 -0.980 -3.768 1.00 0.00 H new ATOM 252 N TYR A 21 3.900 -0.201 -0.930 1.00 0.00 N ATOM 253 CA TYR A 21 3.088 -0.404 0.236 1.00 0.00 C ATOM 254 C TYR A 21 1.644 -0.584 -0.181 1.00 0.00 C ATOM 255 O TYR A 21 1.184 0.006 -1.162 1.00 0.00 O ATOM 256 CB TYR A 21 3.279 0.752 1.218 1.00 0.00 C ATOM 257 CG TYR A 21 3.031 2.108 0.606 1.00 0.00 C ATOM 258 CD1 TYR A 21 1.754 2.636 0.474 1.00 0.00 C ATOM 259 CD2 TYR A 21 4.104 2.856 0.142 1.00 0.00 C ATOM 260 CE1 TYR A 21 1.557 3.874 -0.109 1.00 0.00 C ATOM 261 CE2 TYR A 21 3.922 4.089 -0.433 1.00 0.00 C ATOM 262 CZ TYR A 21 2.643 4.598 -0.560 1.00 0.00 C ATOM 263 OH TYR A 21 2.451 5.830 -1.145 1.00 0.00 O ATOM 0 H TYR A 21 3.562 0.543 -1.541 1.00 0.00 H new ATOM 0 HA TYR A 21 3.395 -1.312 0.755 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.605 0.615 2.064 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.295 0.720 1.612 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.904 2.073 0.831 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.104 2.459 0.235 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.559 4.273 -0.211 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.771 4.657 -0.783 1.00 0.00 H new ATOM 0 HH TYR A 21 3.317 6.207 -1.406 1.00 0.00 H new ATOM 273 N PHE A 22 0.943 -1.425 0.541 1.00 0.00 N ATOM 274 CA PHE A 22 -0.418 -1.756 0.195 1.00 0.00 C ATOM 275 C PHE A 22 -1.355 -0.780 0.883 1.00 0.00 C ATOM 276 O PHE A 22 -1.325 -0.619 2.105 1.00 0.00 O ATOM 277 CB PHE A 22 -0.731 -3.196 0.606 1.00 0.00 C ATOM 278 CG PHE A 22 0.219 -4.206 0.020 1.00 0.00 C ATOM 279 CD1 PHE A 22 -0.012 -4.757 -1.232 1.00 0.00 C ATOM 280 CD2 PHE A 22 1.350 -4.601 0.722 1.00 0.00 C ATOM 281 CE1 PHE A 22 0.868 -5.681 -1.769 1.00 0.00 C ATOM 282 CE2 PHE A 22 2.227 -5.525 0.188 1.00 0.00 C ATOM 283 CZ PHE A 22 1.986 -6.064 -1.060 1.00 0.00 C ATOM 0 H PHE A 22 1.295 -1.894 1.375 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.554 -1.679 -0.884 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.703 -3.270 1.693 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.747 -3.442 0.296 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.887 -4.462 -1.793 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.546 -4.181 1.697 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.678 -6.102 -2.745 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.101 -5.826 0.747 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.672 -6.784 -1.480 1.00 0.00 H new ATOM 293 N VAL A 23 -2.157 -0.103 0.090 1.00 0.00 N ATOM 294 CA VAL A 23 -3.007 0.962 0.592 1.00 0.00 C ATOM 295 C VAL A 23 -4.480 0.690 0.276 1.00 0.00 C ATOM 296 O VAL A 23 -4.834 0.379 -0.856 1.00 0.00 O ATOM 297 CB VAL A 23 -2.540 2.325 0.016 1.00 0.00 C ATOM 298 CG1 VAL A 23 -1.789 2.126 -1.297 1.00 0.00 C ATOM 299 CG2 VAL A 23 -3.708 3.287 -0.179 1.00 0.00 C ATOM 0 H VAL A 23 -2.240 -0.271 -0.913 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.918 1.000 1.678 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.863 2.771 0.744 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.470 3.094 -1.684 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.915 1.498 -1.125 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.445 1.643 -2.022 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.339 4.230 -0.584 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.427 2.851 -0.873 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.193 3.469 0.780 1.00 0.00 H new ATOM 309 N ASN A 24 -5.326 0.784 1.294 1.00 0.00 N ATOM 310 CA ASN A 24 -6.749 0.497 1.139 1.00 0.00 C ATOM 311 C ASN A 24 -7.540 1.800 1.034 1.00 0.00 C ATOM 312 O ASN A 24 -7.345 2.720 1.828 1.00 0.00 O ATOM 313 CB ASN A 24 -7.246 -0.342 2.327 1.00 0.00 C ATOM 314 CG ASN A 24 -8.662 -0.883 2.151 1.00 0.00 C ATOM 315 OD1 ASN A 24 -9.502 -0.290 1.473 1.00 0.00 O ATOM 316 ND2 ASN A 24 -8.944 -2.013 2.781 1.00 0.00 N ATOM 0 H ASN A 24 -5.052 1.057 2.238 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.900 -0.073 0.222 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.564 -1.179 2.479 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.210 0.267 3.230 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.879 -2.416 2.712 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.227 -2.481 3.335 1.00 0.00 H new ATOM 323 N HIS A 25 -8.433 1.871 0.053 1.00 0.00 N ATOM 324 CA HIS A 25 -9.218 3.079 -0.189 1.00 0.00 C ATOM 325 C HIS A 25 -10.394 3.196 0.770 1.00 0.00 C ATOM 326 O HIS A 25 -10.817 4.300 1.112 1.00 0.00 O ATOM 327 CB HIS A 25 -9.735 3.113 -1.629 1.00 0.00 C ATOM 328 CG HIS A 25 -8.748 3.663 -2.607 1.00 0.00 C ATOM 329 ND1 HIS A 25 -8.900 4.888 -3.206 1.00 0.00 N ATOM 330 CD2 HIS A 25 -7.596 3.151 -3.087 1.00 0.00 C ATOM 331 CE1 HIS A 25 -7.884 5.108 -4.016 1.00 0.00 C ATOM 332 NE2 HIS A 25 -7.073 4.068 -3.961 1.00 0.00 N ATOM 0 H HIS A 25 -8.633 1.105 -0.590 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.552 3.925 -0.020 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.009 2.102 -1.932 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.644 3.714 -1.666 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.165 2.195 -2.830 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.739 5.990 -4.622 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -6.202 3.964 -4.482 1.00 0.00 H new ATOM 341 N ASN A 26 -10.915 2.061 1.212 1.00 0.00 N ATOM 342 CA ASN A 26 -12.112 2.053 2.050 1.00 0.00 C ATOM 343 C ASN A 26 -11.786 2.500 3.465 1.00 0.00 C ATOM 344 O ASN A 26 -12.523 3.277 4.069 1.00 0.00 O ATOM 345 CB ASN A 26 -12.757 0.664 2.073 1.00 0.00 C ATOM 346 CG ASN A 26 -13.358 0.270 0.737 1.00 0.00 C ATOM 347 OD1 ASN A 26 -14.511 0.594 0.441 1.00 0.00 O ATOM 348 ND2 ASN A 26 -12.593 -0.447 -0.072 1.00 0.00 N ATOM 0 H ASN A 26 -10.533 1.137 1.008 1.00 0.00 H new ATOM 0 HA ASN A 26 -12.823 2.757 1.618 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -12.008 -0.074 2.361 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -13.535 0.643 2.836 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.952 -0.752 -0.977 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.644 -0.695 0.210 1.00 0.00 H new ATOM 355 N THR A 27 -10.674 2.015 3.985 1.00 0.00 N ATOM 356 CA THR A 27 -10.243 2.367 5.324 1.00 0.00 C ATOM 357 C THR A 27 -9.359 3.608 5.295 1.00 0.00 C ATOM 358 O THR A 27 -9.194 4.289 6.310 1.00 0.00 O ATOM 359 CB THR A 27 -9.490 1.209 5.973 1.00 0.00 C ATOM 360 OG1 THR A 27 -8.378 0.818 5.156 1.00 0.00 O ATOM 361 CG2 THR A 27 -10.411 0.022 6.169 1.00 0.00 C ATOM 0 H THR A 27 -10.050 1.373 3.497 1.00 0.00 H new ATOM 0 HA THR A 27 -11.132 2.581 5.917 1.00 0.00 H new ATOM 0 HB THR A 27 -9.124 1.543 6.944 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.921 0.055 5.568 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.858 -0.795 6.633 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.242 0.309 6.813 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.796 -0.303 5.203 1.00 0.00 H new ATOM 369 N ARG A 28 -8.808 3.890 4.109 1.00 0.00 N ATOM 370 CA ARG A 28 -7.898 5.014 3.897 1.00 0.00 C ATOM 371 C ARG A 28 -6.667 4.872 4.775 1.00 0.00 C ATOM 372 O ARG A 28 -6.448 5.670 5.686 1.00 0.00 O ATOM 373 CB ARG A 28 -8.578 6.358 4.174 1.00 0.00 C ATOM 374 CG ARG A 28 -9.872 6.568 3.413 1.00 0.00 C ATOM 375 CD ARG A 28 -10.432 7.956 3.664 1.00 0.00 C ATOM 376 NE ARG A 28 -10.513 8.275 5.089 1.00 0.00 N ATOM 377 CZ ARG A 28 -11.350 9.173 5.601 1.00 0.00 C ATOM 378 NH1 ARG A 28 -12.205 9.816 4.813 1.00 0.00 N ATOM 379 NH2 ARG A 28 -11.337 9.425 6.901 1.00 0.00 N ATOM 0 H ARG A 28 -8.984 3.341 3.268 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.601 4.997 2.848 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.781 6.437 5.242 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.886 7.161 3.921 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.697 6.430 2.346 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -10.602 5.817 3.716 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.804 8.694 3.164 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -11.425 8.030 3.221 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.891 7.780 5.728 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.221 9.622 3.812 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -12.845 10.504 5.209 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.685 8.930 7.510 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.979 10.114 7.293 1.00 0.00 H new ATOM 393 N ILE A 29 -5.880 3.840 4.516 1.00 0.00 N ATOM 394 CA ILE A 29 -4.685 3.594 5.302 1.00 0.00 C ATOM 395 C ILE A 29 -3.582 3.001 4.433 1.00 0.00 C ATOM 396 O ILE A 29 -3.846 2.262 3.480 1.00 0.00 O ATOM 397 CB ILE A 29 -4.970 2.655 6.504 1.00 0.00 C ATOM 398 CG1 ILE A 29 -3.770 2.621 7.459 1.00 0.00 C ATOM 399 CG2 ILE A 29 -5.313 1.247 6.023 1.00 0.00 C ATOM 400 CD1 ILE A 29 -3.995 1.778 8.698 1.00 0.00 C ATOM 0 H ILE A 29 -6.047 3.163 3.771 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.355 4.555 5.695 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.830 3.048 7.046 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.902 2.237 6.923 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.531 3.640 7.763 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.509 0.606 6.883 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.199 1.285 5.389 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.476 0.843 5.453 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.102 1.804 9.323 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.842 2.174 9.259 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.203 0.749 8.405 1.00 0.00 H new ATOM 412 N THR A 30 -2.356 3.356 4.758 1.00 0.00 N ATOM 413 CA THR A 30 -1.186 2.868 4.058 1.00 0.00 C ATOM 414 C THR A 30 -0.385 1.943 4.969 1.00 0.00 C ATOM 415 O THR A 30 0.077 2.355 6.034 1.00 0.00 O ATOM 416 CB THR A 30 -0.315 4.057 3.622 1.00 0.00 C ATOM 417 OG1 THR A 30 -0.283 5.025 4.681 1.00 0.00 O ATOM 418 CG2 THR A 30 -0.865 4.700 2.355 1.00 0.00 C ATOM 0 H THR A 30 -2.142 3.997 5.522 1.00 0.00 H new ATOM 0 HA THR A 30 -1.500 2.310 3.176 1.00 0.00 H new ATOM 0 HB THR A 30 0.692 3.698 3.411 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.472 5.634 4.544 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.231 5.539 2.068 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.880 3.964 1.551 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.878 5.058 2.539 1.00 0.00 H new ATOM 426 N GLN A 31 -0.240 0.687 4.574 1.00 0.00 N ATOM 427 CA GLN A 31 0.447 -0.281 5.413 1.00 0.00 C ATOM 428 C GLN A 31 1.636 -0.904 4.696 1.00 0.00 C ATOM 429 O GLN A 31 1.620 -1.083 3.477 1.00 0.00 O ATOM 430 CB GLN A 31 -0.515 -1.360 5.878 1.00 0.00 C ATOM 431 CG GLN A 31 -1.622 -0.845 6.787 1.00 0.00 C ATOM 432 CD GLN A 31 -2.460 -1.959 7.388 1.00 0.00 C ATOM 433 OE1 GLN A 31 -1.970 -3.062 7.627 1.00 0.00 O ATOM 434 NE2 GLN A 31 -3.726 -1.675 7.646 1.00 0.00 N ATOM 0 H GLN A 31 -0.585 0.318 3.688 1.00 0.00 H new ATOM 0 HA GLN A 31 0.828 0.252 6.284 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.965 -1.833 5.005 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.046 -2.131 6.405 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -1.180 -0.256 7.591 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -2.269 -0.176 6.220 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -4.094 -0.748 7.433 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -4.334 -2.383 8.058 1.00 0.00 H new ATOM 443 N TRP A 32 2.673 -1.222 5.463 1.00 0.00 N ATOM 444 CA TRP A 32 3.859 -1.884 4.930 1.00 0.00 C ATOM 445 C TRP A 32 3.640 -3.389 4.928 1.00 0.00 C ATOM 446 O TRP A 32 4.484 -4.162 4.474 1.00 0.00 O ATOM 447 CB TRP A 32 5.084 -1.570 5.791 1.00 0.00 C ATOM 448 CG TRP A 32 5.360 -0.107 5.992 1.00 0.00 C ATOM 449 CD1 TRP A 32 5.417 0.554 7.186 1.00 0.00 C ATOM 450 CD2 TRP A 32 5.614 0.877 4.981 1.00 0.00 C ATOM 451 NE1 TRP A 32 5.706 1.878 6.981 1.00 0.00 N ATOM 452 CE2 TRP A 32 5.826 2.103 5.638 1.00 0.00 C ATOM 453 CE3 TRP A 32 5.688 0.842 3.589 1.00 0.00 C ATOM 454 CZ2 TRP A 32 6.107 3.279 4.949 1.00 0.00 C ATOM 455 CZ3 TRP A 32 5.963 2.013 2.908 1.00 0.00 C ATOM 456 CH2 TRP A 32 6.171 3.214 3.588 1.00 0.00 C ATOM 0 H TRP A 32 2.716 -1.030 6.464 1.00 0.00 H new ATOM 0 HA TRP A 32 4.030 -1.522 3.916 1.00 0.00 H new ATOM 0 HB2 TRP A 32 4.953 -2.037 6.767 1.00 0.00 H new ATOM 0 HB3 TRP A 32 5.959 -2.030 5.332 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.257 0.099 8.152 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.814 2.581 7.712 1.00 0.00 H new ATOM 0 HE3 TRP A 32 5.533 -0.083 3.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.269 4.209 5.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 6.018 1.998 1.829 1.00 0.00 H new ATOM 0 HH2 TRP A 32 6.387 4.110 3.025 1.00 0.00 H new ATOM 467 N GLU A 33 2.492 -3.787 5.452 1.00 0.00 N ATOM 468 CA GLU A 33 2.208 -5.185 5.718 1.00 0.00 C ATOM 469 C GLU A 33 1.317 -5.778 4.637 1.00 0.00 C ATOM 470 O GLU A 33 0.448 -5.097 4.088 1.00 0.00 O ATOM 471 CB GLU A 33 1.504 -5.315 7.068 1.00 0.00 C ATOM 472 CG GLU A 33 2.184 -4.553 8.195 1.00 0.00 C ATOM 473 CD GLU A 33 3.565 -5.079 8.513 1.00 0.00 C ATOM 474 OE1 GLU A 33 3.671 -6.013 9.333 1.00 0.00 O ATOM 475 OE2 GLU A 33 4.554 -4.554 7.961 1.00 0.00 O ATOM 0 H GLU A 33 1.735 -3.152 5.704 1.00 0.00 H new ATOM 0 HA GLU A 33 3.153 -5.728 5.730 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.479 -4.958 6.968 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.449 -6.370 7.338 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.256 -3.500 7.923 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.565 -4.609 9.090 1.00 0.00 H new ATOM 482 N ASP A 34 1.538 -7.046 4.343 1.00 0.00 N ATOM 483 CA ASP A 34 0.664 -7.799 3.460 1.00 0.00 C ATOM 484 C ASP A 34 -0.162 -8.782 4.289 1.00 0.00 C ATOM 485 O ASP A 34 0.380 -9.728 4.866 1.00 0.00 O ATOM 486 CB ASP A 34 1.482 -8.525 2.384 1.00 0.00 C ATOM 487 CG ASP A 34 0.809 -9.779 1.862 1.00 0.00 C ATOM 488 OD1 ASP A 34 -0.344 -9.696 1.398 1.00 0.00 O ATOM 489 OD2 ASP A 34 1.446 -10.855 1.923 1.00 0.00 O ATOM 0 H ASP A 34 2.325 -7.582 4.708 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.014 -7.117 2.948 1.00 0.00 H new ATOM 0 HB2 ASP A 34 1.660 -7.844 1.552 1.00 0.00 H new ATOM 0 HB3 ASP A 34 2.457 -8.788 2.795 1.00 0.00 H new ATOM 494 N PRO A 35 -1.475 -8.512 4.416 1.00 0.00 N ATOM 495 CA PRO A 35 -2.423 -9.370 5.139 1.00 0.00 C ATOM 496 C PRO A 35 -2.261 -10.870 4.868 1.00 0.00 C ATOM 497 CB PRO A 35 -3.790 -8.927 4.617 1.00 0.00 C ATOM 498 CG PRO A 35 -3.602 -7.588 3.975 1.00 0.00 C ATOM 499 CD PRO A 35 -2.126 -7.292 3.914 1.00 0.00 C ATOM 0 HA PRO A 35 -2.271 -9.259 6.213 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -4.180 -9.648 3.898 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -4.512 -8.866 5.431 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -4.031 -7.584 2.973 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -4.120 -6.818 4.546 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.810 -7.066 2.896 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.871 -6.427 4.526 1.00 0.00 H new ATOM 554 N PRO B 104 4.966 5.782 8.005 1.00 0.00 N ATOM 555 CA PRO B 104 4.099 5.592 6.849 1.00 0.00 C ATOM 556 C PRO B 104 3.835 6.927 6.156 1.00 0.00 C ATOM 557 O PRO B 104 3.828 7.976 6.808 1.00 0.00 O ATOM 558 CB PRO B 104 2.796 5.026 7.445 1.00 0.00 C ATOM 559 CG PRO B 104 3.076 4.795 8.897 1.00 0.00 C ATOM 560 CD PRO B 104 4.214 5.704 9.259 1.00 0.00 C ATOM 0 HA PRO B 104 4.537 4.934 6.099 1.00 0.00 H new ATOM 0 HB2 PRO B 104 1.970 5.725 7.313 1.00 0.00 H new ATOM 0 HB3 PRO B 104 2.511 4.098 6.950 1.00 0.00 H new ATOM 0 HG2 PRO B 104 2.196 5.014 9.502 1.00 0.00 H new ATOM 0 HG3 PRO B 104 3.338 3.753 9.081 1.00 0.00 H new ATOM 0 HD2 PRO B 104 3.864 6.684 9.584 1.00 0.00 H new ATOM 0 HD3 PRO B 104 4.818 5.296 10.070 1.00 0.00 H new ATOM 568 N PRO B 105 3.640 6.930 4.837 1.00 0.00 N ATOM 569 CA PRO B 105 3.177 8.120 4.146 1.00 0.00 C ATOM 570 C PRO B 105 1.680 8.288 4.361 1.00 0.00 C ATOM 571 O PRO B 105 0.962 7.298 4.498 1.00 0.00 O ATOM 572 CB PRO B 105 3.501 7.835 2.681 1.00 0.00 C ATOM 573 CG PRO B 105 3.487 6.347 2.566 1.00 0.00 C ATOM 574 CD PRO B 105 3.863 5.798 3.923 1.00 0.00 C ATOM 0 HA PRO B 105 3.642 9.041 4.498 1.00 0.00 H new ATOM 0 HB2 PRO B 105 2.765 8.289 2.018 1.00 0.00 H new ATOM 0 HB3 PRO B 105 4.473 8.243 2.405 1.00 0.00 H new ATOM 0 HG2 PRO B 105 2.501 5.992 2.266 1.00 0.00 H new ATOM 0 HG3 PRO B 105 4.192 6.012 1.805 1.00 0.00 H new ATOM 0 HD2 PRO B 105 3.247 4.940 4.192 1.00 0.00 H new ATOM 0 HD3 PRO B 105 4.901 5.465 3.946 1.00 0.00 H new ATOM 582 N PRO B 106 1.175 9.522 4.392 1.00 0.00 N ATOM 583 CA PRO B 106 -0.232 9.761 4.673 1.00 0.00 C ATOM 584 C PRO B 106 -1.091 9.474 3.453 1.00 0.00 C ATOM 585 O PRO B 106 -0.644 9.635 2.312 1.00 0.00 O ATOM 586 CB PRO B 106 -0.287 11.257 5.031 1.00 0.00 C ATOM 587 CG PRO B 106 1.134 11.735 5.033 1.00 0.00 C ATOM 588 CD PRO B 106 1.910 10.768 4.187 1.00 0.00 C ATOM 0 HA PRO B 106 -0.613 9.118 5.467 1.00 0.00 H new ATOM 0 HB2 PRO B 106 -0.883 11.810 4.305 1.00 0.00 H new ATOM 0 HB3 PRO B 106 -0.751 11.408 6.006 1.00 0.00 H new ATOM 0 HG2 PRO B 106 1.204 12.746 4.630 1.00 0.00 H new ATOM 0 HG3 PRO B 106 1.531 11.768 6.048 1.00 0.00 H new ATOM 0 HD2 PRO B 106 1.924 11.065 3.138 1.00 0.00 H new ATOM 0 HD3 PRO B 106 2.948 10.686 4.509 1.00 0.00 H new ATOM 596 N TYR B 107 -2.320 9.035 3.688 1.00 0.00 N ATOM 597 CA TYR B 107 -3.220 8.740 2.597 1.00 0.00 C ATOM 598 C TYR B 107 -3.800 10.028 2.035 1.00 0.00 C ATOM 599 O TYR B 107 -4.725 10.616 2.595 1.00 0.00 O ATOM 600 CB TYR B 107 -4.338 7.779 3.020 1.00 0.00 C ATOM 601 CG TYR B 107 -5.343 7.536 1.916 1.00 0.00 C ATOM 602 CD1 TYR B 107 -5.089 6.608 0.919 1.00 0.00 C ATOM 603 CD2 TYR B 107 -6.529 8.258 1.855 1.00 0.00 C ATOM 604 CE1 TYR B 107 -5.989 6.398 -0.106 1.00 0.00 C ATOM 605 CE2 TYR B 107 -7.433 8.057 0.832 1.00 0.00 C ATOM 606 CZ TYR B 107 -7.158 7.123 -0.146 1.00 0.00 C ATOM 607 OH TYR B 107 -8.054 6.913 -1.166 1.00 0.00 O ATOM 0 H TYR B 107 -2.708 8.878 4.618 1.00 0.00 H new ATOM 0 HA TYR B 107 -2.645 8.239 1.818 1.00 0.00 H new ATOM 0 HB2 TYR B 107 -3.900 6.828 3.323 1.00 0.00 H new ATOM 0 HB3 TYR B 107 -4.852 8.186 3.891 1.00 0.00 H new ATOM 0 HD1 TYR B 107 -4.171 6.039 0.944 1.00 0.00 H new ATOM 0 HD2 TYR B 107 -6.747 8.988 2.621 1.00 0.00 H new ATOM 0 HE1 TYR B 107 -5.777 5.668 -0.873 1.00 0.00 H new ATOM 0 HE2 TYR B 107 -8.350 8.627 0.797 1.00 0.00 H new ATOM 0 HH TYR B 107 -7.959 5.997 -1.502 1.00 0.00 H new ATOM 617 N GLU B 108 -3.200 10.468 0.951 1.00 0.00 N ATOM 618 CA GLU B 108 -3.660 11.621 0.212 1.00 0.00 C ATOM 619 C GLU B 108 -3.007 11.583 -1.159 1.00 0.00 C ATOM 620 O GLU B 108 -1.789 11.740 -1.273 1.00 0.00 O ATOM 621 CB GLU B 108 -3.291 12.914 0.938 1.00 0.00 C ATOM 622 CG GLU B 108 -4.142 14.097 0.524 1.00 0.00 C ATOM 623 CD GLU B 108 -5.528 14.061 1.133 1.00 0.00 C ATOM 624 OE1 GLU B 108 -5.674 14.437 2.318 1.00 0.00 O ATOM 625 OE2 GLU B 108 -6.483 13.669 0.433 1.00 0.00 O ATOM 0 H GLU B 108 -2.369 10.029 0.554 1.00 0.00 H new ATOM 0 HA GLU B 108 -4.746 11.596 0.120 1.00 0.00 H new ATOM 0 HB2 GLU B 108 -3.392 12.761 2.012 1.00 0.00 H new ATOM 0 HB3 GLU B 108 -2.243 13.144 0.746 1.00 0.00 H new ATOM 0 HG2 GLU B 108 -3.643 15.020 0.820 1.00 0.00 H new ATOM 0 HG3 GLU B 108 -4.227 14.116 -0.562 1.00 0.00 H new