USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=10 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 23 ASN : amide:sc= 0.142 K(o=0.13,f=-8.6!) USER MOD Set 1.2: A 25 ASN : amide:sc=-0.00891 X(o=0.13,f=-0.11) USER MOD Single : A 1 GLY N :NH3+ -110:sc= 0.708 (180deg=-1.26) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00758 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.157 F(o=-1.5!,f=-0.16) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.112 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 1.02 K(o=1,f=-4.9!) USER MOD Single : A 26 ASN : amide:sc= -0.158 K(o=-0.16,f=-2.1!) USER MOD Single : A 28 SER OG : rot 180:sc= 0.0194 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0339 USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-0.79,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.253 K(o=-0.25,f=-0.92) USER MOD Single : A 35 SER OG : rot 180:sc= 0.141 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.787 -3.552 -7.065 1.00 0.00 N ATOM 2 CA GLY A 1 -11.441 -4.562 -8.089 1.00 0.00 C ATOM 3 C GLY A 1 -11.047 -5.881 -7.467 1.00 0.00 C ATOM 4 O GLY A 1 -9.877 -6.256 -7.490 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.810 -3.366 -7.092 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.525 -3.908 -6.124 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.270 -2.671 -7.258 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.293 -4.713 -8.752 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.621 -4.190 -8.703 1.00 0.00 H new ATOM 10 N SER A 2 -12.021 -6.579 -6.901 1.00 0.00 N ATOM 11 CA SER A 2 -11.766 -7.862 -6.258 1.00 0.00 C ATOM 12 C SER A 2 -11.468 -8.979 -7.273 1.00 0.00 C ATOM 13 O SER A 2 -10.509 -9.720 -7.087 1.00 0.00 O ATOM 14 CB SER A 2 -12.950 -8.240 -5.364 1.00 0.00 C ATOM 15 OG SER A 2 -13.571 -7.076 -4.831 1.00 0.00 O ATOM 0 H SER A 2 -12.996 -6.279 -6.873 1.00 0.00 H new ATOM 0 HA SER A 2 -10.871 -7.752 -5.645 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.676 -8.815 -5.938 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.608 -8.880 -4.551 1.00 0.00 H new ATOM 0 HG SER A 2 -14.326 -7.339 -4.264 1.00 0.00 H new ATOM 21 N PRO A 3 -12.280 -9.137 -8.353 1.00 0.00 N ATOM 22 CA PRO A 3 -12.051 -10.183 -9.370 1.00 0.00 C ATOM 23 C PRO A 3 -10.608 -10.257 -9.915 1.00 0.00 C ATOM 24 O PRO A 3 -10.030 -11.341 -9.939 1.00 0.00 O ATOM 25 CB PRO A 3 -13.041 -9.823 -10.482 1.00 0.00 C ATOM 26 CG PRO A 3 -14.147 -9.123 -9.779 1.00 0.00 C ATOM 27 CD PRO A 3 -13.506 -8.360 -8.650 1.00 0.00 C ATOM 0 HA PRO A 3 -12.198 -11.173 -8.939 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.579 -9.182 -11.233 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -13.399 -10.713 -10.999 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -14.674 -8.450 -10.455 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -14.881 -9.835 -9.401 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -13.271 -7.336 -8.941 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.163 -8.301 -7.782 1.00 0.00 H new ATOM 35 N PRO A 4 -9.997 -9.137 -10.371 1.00 0.00 N ATOM 36 CA PRO A 4 -8.630 -9.169 -10.918 1.00 0.00 C ATOM 37 C PRO A 4 -7.549 -9.284 -9.843 1.00 0.00 C ATOM 38 O PRO A 4 -6.356 -9.338 -10.149 1.00 0.00 O ATOM 39 CB PRO A 4 -8.510 -7.830 -11.639 1.00 0.00 C ATOM 40 CG PRO A 4 -9.431 -6.922 -10.904 1.00 0.00 C ATOM 41 CD PRO A 4 -10.573 -7.778 -10.429 1.00 0.00 C ATOM 0 HA PRO A 4 -8.479 -10.041 -11.555 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.486 -7.458 -11.616 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.794 -7.918 -12.688 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.923 -6.449 -10.063 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.788 -6.121 -11.552 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.935 -7.455 -9.453 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.419 -7.732 -11.114 1.00 0.00 H new ATOM 49 N LEU A 5 -7.967 -9.320 -8.591 1.00 0.00 N ATOM 50 CA LEU A 5 -7.040 -9.402 -7.477 1.00 0.00 C ATOM 51 C LEU A 5 -7.040 -10.810 -6.886 1.00 0.00 C ATOM 52 O LEU A 5 -8.085 -11.459 -6.816 1.00 0.00 O ATOM 53 CB LEU A 5 -7.435 -8.379 -6.410 1.00 0.00 C ATOM 54 CG LEU A 5 -6.358 -7.354 -6.037 1.00 0.00 C ATOM 55 CD1 LEU A 5 -5.713 -6.759 -7.280 1.00 0.00 C ATOM 56 CD2 LEU A 5 -6.951 -6.251 -5.175 1.00 0.00 C ATOM 0 H LEU A 5 -8.950 -9.294 -8.319 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.034 -9.181 -7.833 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.317 -7.841 -6.758 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.726 -8.917 -5.508 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.586 -7.871 -5.467 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.953 -6.035 -6.985 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.250 -7.553 -7.865 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.473 -6.261 -7.882 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.173 -5.532 -4.919 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.745 -5.746 -5.725 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.360 -6.683 -4.262 1.00 0.00 H new ATOM 68 N PRO A 6 -5.869 -11.313 -6.465 1.00 0.00 N ATOM 69 CA PRO A 6 -5.760 -12.632 -5.836 1.00 0.00 C ATOM 70 C PRO A 6 -6.455 -12.671 -4.473 1.00 0.00 C ATOM 71 O PRO A 6 -6.681 -11.628 -3.858 1.00 0.00 O ATOM 72 CB PRO A 6 -4.245 -12.846 -5.681 1.00 0.00 C ATOM 73 CG PRO A 6 -3.603 -11.802 -6.535 1.00 0.00 C ATOM 74 CD PRO A 6 -4.561 -10.649 -6.565 1.00 0.00 C ATOM 0 HA PRO A 6 -6.242 -13.409 -6.430 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.939 -12.743 -4.640 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.956 -13.847 -6.001 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.640 -11.499 -6.124 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.416 -12.180 -7.540 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.392 -9.961 -5.737 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.470 -10.071 -7.484 1.00 0.00 H new ATOM 82 N PRO A 7 -6.797 -13.876 -3.984 1.00 0.00 N ATOM 83 CA PRO A 7 -7.505 -14.050 -2.706 1.00 0.00 C ATOM 84 C PRO A 7 -6.814 -13.345 -1.539 1.00 0.00 C ATOM 85 O PRO A 7 -5.614 -13.516 -1.313 1.00 0.00 O ATOM 86 CB PRO A 7 -7.491 -15.564 -2.496 1.00 0.00 C ATOM 87 CG PRO A 7 -7.375 -16.134 -3.865 1.00 0.00 C ATOM 88 CD PRO A 7 -6.528 -15.168 -4.641 1.00 0.00 C ATOM 0 HA PRO A 7 -8.504 -13.614 -2.740 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.654 -15.869 -1.868 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.401 -15.904 -2.001 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.916 -17.123 -3.839 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.357 -16.250 -4.325 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.471 -15.431 -4.593 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.804 -15.148 -5.695 1.00 0.00 H new ATOM 96 N GLY A 8 -7.579 -12.541 -0.808 1.00 0.00 N ATOM 97 CA GLY A 8 -7.032 -11.821 0.324 1.00 0.00 C ATOM 98 C GLY A 8 -6.731 -10.377 -0.005 1.00 0.00 C ATOM 99 O GLY A 8 -6.749 -9.523 0.872 1.00 0.00 O ATOM 0 H GLY A 8 -8.571 -12.376 -0.981 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.738 -11.863 1.154 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.119 -12.313 0.658 1.00 0.00 H new ATOM 103 N TRP A 9 -6.469 -10.099 -1.267 1.00 0.00 N ATOM 104 CA TRP A 9 -6.090 -8.758 -1.687 1.00 0.00 C ATOM 105 C TRP A 9 -7.300 -7.832 -1.739 1.00 0.00 C ATOM 106 O TRP A 9 -8.319 -8.158 -2.350 1.00 0.00 O ATOM 107 CB TRP A 9 -5.414 -8.811 -3.055 1.00 0.00 C ATOM 108 CG TRP A 9 -4.002 -9.305 -3.010 1.00 0.00 C ATOM 109 CD1 TRP A 9 -3.566 -10.578 -3.226 1.00 0.00 C ATOM 110 CD2 TRP A 9 -2.841 -8.529 -2.728 1.00 0.00 C ATOM 111 NE1 TRP A 9 -2.198 -10.634 -3.118 1.00 0.00 N ATOM 112 CE2 TRP A 9 -1.728 -9.386 -2.805 1.00 0.00 C ATOM 113 CE3 TRP A 9 -2.636 -7.189 -2.422 1.00 0.00 C ATOM 114 CZ2 TRP A 9 -0.425 -8.933 -2.588 1.00 0.00 C ATOM 115 CZ3 TRP A 9 -1.351 -6.746 -2.206 1.00 0.00 C ATOM 116 CH2 TRP A 9 -0.261 -7.612 -2.289 1.00 0.00 C ATOM 0 H TRP A 9 -6.511 -10.783 -2.023 1.00 0.00 H new ATOM 0 HA TRP A 9 -5.390 -8.359 -0.953 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -5.995 -9.458 -3.713 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -5.427 -7.814 -3.496 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.204 -11.420 -3.450 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.626 -11.468 -3.249 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -3.471 -6.507 -2.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.420 -9.602 -2.654 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -1.183 -5.706 -1.967 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.733 -7.229 -2.113 1.00 0.00 H new ATOM 127 N GLU A 10 -7.187 -6.684 -1.082 1.00 0.00 N ATOM 128 CA GLU A 10 -8.237 -5.682 -1.104 1.00 0.00 C ATOM 129 C GLU A 10 -7.682 -4.356 -1.610 1.00 0.00 C ATOM 130 O GLU A 10 -6.642 -3.897 -1.150 1.00 0.00 O ATOM 131 CB GLU A 10 -8.838 -5.501 0.293 1.00 0.00 C ATOM 132 CG GLU A 10 -9.774 -4.310 0.395 1.00 0.00 C ATOM 133 CD GLU A 10 -10.220 -4.023 1.810 1.00 0.00 C ATOM 134 OE1 GLU A 10 -9.401 -4.159 2.739 1.00 0.00 O ATOM 135 OE2 GLU A 10 -11.398 -3.655 2.001 1.00 0.00 O ATOM 0 H GLU A 10 -6.372 -6.426 -0.525 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.024 -6.019 -1.778 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.381 -6.405 0.567 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.031 -5.383 1.016 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.275 -3.428 -0.008 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.651 -4.491 -0.226 1.00 0.00 H new ATOM 142 N GLU A 11 -8.372 -3.745 -2.554 1.00 0.00 N ATOM 143 CA GLU A 11 -7.934 -2.477 -3.109 1.00 0.00 C ATOM 144 C GLU A 11 -8.389 -1.320 -2.212 1.00 0.00 C ATOM 145 O GLU A 11 -9.575 -1.184 -1.904 1.00 0.00 O ATOM 146 CB GLU A 11 -8.450 -2.344 -4.551 1.00 0.00 C ATOM 147 CG GLU A 11 -9.157 -1.038 -4.876 1.00 0.00 C ATOM 148 CD GLU A 11 -10.554 -1.264 -5.411 1.00 0.00 C ATOM 149 OE1 GLU A 11 -11.427 -1.701 -4.633 1.00 0.00 O ATOM 150 OE2 GLU A 11 -10.783 -1.043 -6.620 1.00 0.00 O ATOM 0 H GLU A 11 -9.239 -4.106 -2.953 1.00 0.00 H new ATOM 0 HA GLU A 11 -6.845 -2.439 -3.143 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.607 -2.460 -5.232 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.136 -3.167 -4.750 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -9.208 -0.421 -3.979 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -8.573 -0.484 -5.611 1.00 0.00 H new ATOM 157 N LYS A 12 -7.430 -0.522 -1.766 1.00 0.00 N ATOM 158 CA LYS A 12 -7.695 0.595 -0.867 1.00 0.00 C ATOM 159 C LYS A 12 -6.952 1.833 -1.354 1.00 0.00 C ATOM 160 O LYS A 12 -6.330 1.810 -2.410 1.00 0.00 O ATOM 161 CB LYS A 12 -7.251 0.245 0.560 1.00 0.00 C ATOM 162 CG LYS A 12 -8.350 -0.366 1.413 1.00 0.00 C ATOM 163 CD LYS A 12 -8.088 -0.153 2.899 1.00 0.00 C ATOM 164 CE LYS A 12 -8.498 -1.363 3.721 1.00 0.00 C ATOM 165 NZ LYS A 12 -9.785 -1.151 4.434 1.00 0.00 N ATOM 0 H LYS A 12 -6.447 -0.629 -2.016 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.766 0.798 -0.860 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.414 -0.451 0.509 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.885 1.148 1.048 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.309 0.077 1.145 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.423 -1.433 1.205 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.029 0.052 3.056 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.637 0.724 3.243 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.586 -2.231 3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.716 -1.589 4.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.023 -2.003 4.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.695 -0.340 5.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.538 -0.962 3.742 1.00 0.00 H new ATOM 179 N VAL A 13 -7.010 2.911 -0.590 1.00 0.00 N ATOM 180 CA VAL A 13 -6.239 4.098 -0.910 1.00 0.00 C ATOM 181 C VAL A 13 -5.556 4.633 0.347 1.00 0.00 C ATOM 182 O VAL A 13 -6.148 4.665 1.429 1.00 0.00 O ATOM 183 CB VAL A 13 -7.116 5.189 -1.584 1.00 0.00 C ATOM 184 CG1 VAL A 13 -7.692 6.158 -0.577 1.00 0.00 C ATOM 185 CG2 VAL A 13 -6.325 5.950 -2.629 1.00 0.00 C ATOM 0 H VAL A 13 -7.580 2.988 0.252 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.471 3.820 -1.632 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.945 4.671 -2.066 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.298 6.903 -1.094 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.314 5.616 0.136 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.881 6.656 -0.046 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.961 6.708 -3.086 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.468 6.432 -2.158 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.976 5.259 -3.396 1.00 0.00 H new ATOM 195 N ASP A 14 -4.295 5.000 0.214 1.00 0.00 N ATOM 196 CA ASP A 14 -3.539 5.539 1.335 1.00 0.00 C ATOM 197 C ASP A 14 -3.446 7.048 1.219 1.00 0.00 C ATOM 198 O ASP A 14 -3.140 7.570 0.145 1.00 0.00 O ATOM 199 CB ASP A 14 -2.137 4.930 1.383 1.00 0.00 C ATOM 200 CG ASP A 14 -1.471 5.099 2.734 1.00 0.00 C ATOM 201 OD1 ASP A 14 -1.803 4.339 3.671 1.00 0.00 O ATOM 202 OD2 ASP A 14 -0.604 5.984 2.865 1.00 0.00 O ATOM 0 H ASP A 14 -3.770 4.936 -0.658 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.058 5.282 2.258 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.198 3.868 1.143 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.517 5.395 0.616 1.00 0.00 H new ATOM 207 N ASN A 15 -3.747 7.741 2.315 1.00 0.00 N ATOM 208 CA ASN A 15 -3.704 9.207 2.360 1.00 0.00 C ATOM 209 C ASN A 15 -4.628 9.820 1.306 1.00 0.00 C ATOM 210 O ASN A 15 -4.404 10.939 0.844 1.00 0.00 O ATOM 211 CB ASN A 15 -2.267 9.714 2.169 1.00 0.00 C ATOM 212 CG ASN A 15 -2.040 11.092 2.768 1.00 0.00 C ATOM 213 OD1 ASN A 15 -2.679 11.372 3.893 1.00 0.00 O flip ATOM 214 ND2 ASN A 15 -1.289 11.902 2.221 1.00 0.00 N flip ATOM 0 H ASN A 15 -4.027 7.308 3.195 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.056 9.519 3.343 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -1.574 9.007 2.625 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.037 9.744 1.104 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.813 11.651 1.354 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.144 12.823 2.635 1.00 0.00 H new ATOM 221 N LEU A 16 -5.664 9.064 0.931 1.00 0.00 N ATOM 222 CA LEU A 16 -6.649 9.497 -0.064 1.00 0.00 C ATOM 223 C LEU A 16 -5.992 9.806 -1.410 1.00 0.00 C ATOM 224 O LEU A 16 -6.537 10.554 -2.222 1.00 0.00 O ATOM 225 CB LEU A 16 -7.421 10.721 0.437 1.00 0.00 C ATOM 226 CG LEU A 16 -8.512 10.421 1.464 1.00 0.00 C ATOM 227 CD1 LEU A 16 -8.500 11.460 2.572 1.00 0.00 C ATOM 228 CD2 LEU A 16 -9.875 10.379 0.792 1.00 0.00 C ATOM 0 H LEU A 16 -5.843 8.134 1.309 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.347 8.673 -0.211 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.713 11.424 0.876 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.876 11.220 -0.419 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.312 9.444 1.905 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.283 11.231 3.294 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.531 11.448 3.071 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.677 12.448 2.146 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.641 10.164 1.537 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.081 11.343 0.327 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.881 9.600 0.030 1.00 0.00 H new ATOM 240 N GLY A 17 -4.829 9.218 -1.648 1.00 0.00 N ATOM 241 CA GLY A 17 -4.109 9.491 -2.872 1.00 0.00 C ATOM 242 C GLY A 17 -3.499 8.249 -3.488 1.00 0.00 C ATOM 243 O GLY A 17 -3.715 7.967 -4.667 1.00 0.00 O ATOM 0 H GLY A 17 -4.373 8.559 -1.017 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.787 9.951 -3.591 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.320 10.215 -2.669 1.00 0.00 H new ATOM 247 N ARG A 18 -2.766 7.482 -2.691 1.00 0.00 N ATOM 248 CA ARG A 18 -2.056 6.320 -3.217 1.00 0.00 C ATOM 249 C ARG A 18 -2.930 5.081 -3.133 1.00 0.00 C ATOM 250 O ARG A 18 -2.950 4.387 -2.115 1.00 0.00 O ATOM 251 CB ARG A 18 -0.722 6.081 -2.489 1.00 0.00 C ATOM 252 CG ARG A 18 -0.416 7.095 -1.391 1.00 0.00 C ATOM 253 CD ARG A 18 0.756 6.654 -0.528 1.00 0.00 C ATOM 254 NE ARG A 18 1.696 7.743 -0.278 1.00 0.00 N ATOM 255 CZ ARG A 18 1.776 8.417 0.868 1.00 0.00 C ATOM 256 NH1 ARG A 18 0.994 8.101 1.893 1.00 0.00 N ATOM 257 NH2 ARG A 18 2.654 9.402 0.999 1.00 0.00 N ATOM 0 H ARG A 18 -2.647 7.639 -1.690 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.827 6.526 -4.263 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.734 5.082 -2.052 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.086 6.100 -3.220 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.193 8.062 -1.841 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.298 7.231 -0.765 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.382 6.273 0.423 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.277 5.832 -1.018 1.00 0.00 H new ATOM 0 HE ARG A 18 2.333 8.005 -1.030 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.325 7.336 1.807 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.063 8.623 2.767 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.269 9.644 0.222 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.715 9.918 1.877 1.00 0.00 H new ATOM 271 N THR A 19 -3.681 4.841 -4.196 1.00 0.00 N ATOM 272 CA THR A 19 -4.532 3.667 -4.299 1.00 0.00 C ATOM 273 C THR A 19 -3.691 2.399 -4.372 1.00 0.00 C ATOM 274 O THR A 19 -3.058 2.114 -5.391 1.00 0.00 O ATOM 275 CB THR A 19 -5.428 3.745 -5.546 1.00 0.00 C ATOM 276 OG1 THR A 19 -5.419 5.083 -6.067 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.853 3.322 -5.223 1.00 0.00 C ATOM 0 H THR A 19 -3.718 5.454 -5.011 1.00 0.00 H new ATOM 0 HA THR A 19 -5.159 3.638 -3.408 1.00 0.00 H new ATOM 0 HB THR A 19 -5.033 3.060 -6.296 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.990 5.128 -6.862 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.465 3.387 -6.123 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.854 2.295 -4.857 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.263 3.980 -4.457 1.00 0.00 H new ATOM 285 N TYR A 20 -3.671 1.653 -3.286 1.00 0.00 N ATOM 286 CA TYR A 20 -2.885 0.439 -3.217 1.00 0.00 C ATOM 287 C TYR A 20 -3.771 -0.773 -3.047 1.00 0.00 C ATOM 288 O TYR A 20 -4.994 -0.668 -2.984 1.00 0.00 O ATOM 289 CB TYR A 20 -1.879 0.498 -2.072 1.00 0.00 C ATOM 290 CG TYR A 20 -2.492 0.573 -0.688 1.00 0.00 C ATOM 291 CD1 TYR A 20 -3.162 1.711 -0.255 1.00 0.00 C ATOM 292 CD2 TYR A 20 -2.386 -0.495 0.191 1.00 0.00 C ATOM 293 CE1 TYR A 20 -3.703 1.780 1.013 1.00 0.00 C ATOM 294 CE2 TYR A 20 -2.927 -0.432 1.458 1.00 0.00 C ATOM 295 CZ TYR A 20 -3.584 0.706 1.864 1.00 0.00 C ATOM 296 OH TYR A 20 -4.112 0.776 3.129 1.00 0.00 O ATOM 0 H TYR A 20 -4.193 1.868 -2.436 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.343 0.352 -4.159 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.240 -0.384 -2.123 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.236 1.366 -2.217 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.261 2.555 -0.921 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.871 -1.391 -0.122 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.217 2.673 1.335 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.835 -1.273 2.129 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.943 -0.066 3.601 1.00 0.00 H new ATOM 306 N TYR A 21 -3.140 -1.920 -2.965 1.00 0.00 N ATOM 307 CA TYR A 21 -3.837 -3.157 -2.733 1.00 0.00 C ATOM 308 C TYR A 21 -3.236 -3.818 -1.513 1.00 0.00 C ATOM 309 O TYR A 21 -2.022 -3.988 -1.424 1.00 0.00 O ATOM 310 CB TYR A 21 -3.744 -4.050 -3.971 1.00 0.00 C ATOM 311 CG TYR A 21 -3.991 -3.288 -5.255 1.00 0.00 C ATOM 312 CD1 TYR A 21 -5.274 -2.888 -5.613 1.00 0.00 C ATOM 313 CD2 TYR A 21 -2.941 -2.940 -6.093 1.00 0.00 C ATOM 314 CE1 TYR A 21 -5.500 -2.170 -6.772 1.00 0.00 C ATOM 315 CE2 TYR A 21 -3.160 -2.218 -7.247 1.00 0.00 C ATOM 316 CZ TYR A 21 -4.439 -1.838 -7.585 1.00 0.00 C ATOM 317 OH TYR A 21 -4.653 -1.120 -8.742 1.00 0.00 O ATOM 0 H TYR A 21 -2.129 -2.019 -3.058 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.896 -2.976 -2.549 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.757 -4.510 -4.010 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.470 -4.859 -3.887 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.107 -3.143 -4.975 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.936 -3.240 -5.837 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.503 -1.871 -7.039 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.330 -1.951 -7.884 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.798 -0.970 -9.197 1.00 0.00 H new ATOM 327 N VAL A 22 -4.080 -4.132 -0.554 1.00 0.00 N ATOM 328 CA VAL A 22 -3.627 -4.688 0.702 1.00 0.00 C ATOM 329 C VAL A 22 -4.035 -6.146 0.824 1.00 0.00 C ATOM 330 O VAL A 22 -5.220 -6.481 0.802 1.00 0.00 O ATOM 331 CB VAL A 22 -4.165 -3.878 1.910 1.00 0.00 C ATOM 332 CG1 VAL A 22 -5.674 -3.696 1.839 1.00 0.00 C ATOM 333 CG2 VAL A 22 -3.764 -4.526 3.228 1.00 0.00 C ATOM 0 H VAL A 22 -5.090 -4.010 -0.622 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.539 -4.626 0.713 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.710 -2.889 1.862 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.013 -3.124 2.703 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.933 -3.161 0.925 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.159 -4.672 1.838 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.155 -3.936 4.057 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.172 -5.535 3.276 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.677 -4.571 3.296 1.00 0.00 H new ATOM 343 N ASN A 23 -3.046 -7.011 0.917 1.00 0.00 N ATOM 344 CA ASN A 23 -3.300 -8.416 1.162 1.00 0.00 C ATOM 345 C ASN A 23 -3.846 -8.564 2.580 1.00 0.00 C ATOM 346 O ASN A 23 -3.318 -7.969 3.503 1.00 0.00 O ATOM 347 CB ASN A 23 -2.003 -9.218 0.992 1.00 0.00 C ATOM 348 CG ASN A 23 -2.226 -10.717 0.883 1.00 0.00 C ATOM 349 OD1 ASN A 23 -3.188 -11.261 1.426 1.00 0.00 O ATOM 350 ND2 ASN A 23 -1.319 -11.400 0.199 1.00 0.00 N ATOM 0 H ASN A 23 -2.060 -6.766 0.827 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.029 -8.801 0.449 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.485 -8.870 0.098 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.347 -9.017 1.839 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.404 -12.412 0.108 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.536 -10.913 -0.237 1.00 0.00 H new ATOM 357 N HIS A 24 -4.919 -9.306 2.756 1.00 0.00 N ATOM 358 CA HIS A 24 -5.495 -9.491 4.085 1.00 0.00 C ATOM 359 C HIS A 24 -4.847 -10.668 4.792 1.00 0.00 C ATOM 360 O HIS A 24 -4.796 -10.730 6.017 1.00 0.00 O ATOM 361 CB HIS A 24 -7.005 -9.711 3.988 1.00 0.00 C ATOM 362 CG HIS A 24 -7.790 -8.438 3.964 1.00 0.00 C ATOM 363 ND1 HIS A 24 -9.095 -8.344 4.394 1.00 0.00 N ATOM 364 CD2 HIS A 24 -7.440 -7.195 3.556 1.00 0.00 C ATOM 365 CE1 HIS A 24 -9.512 -7.101 4.254 1.00 0.00 C ATOM 366 NE2 HIS A 24 -8.529 -6.384 3.748 1.00 0.00 N ATOM 0 H HIS A 24 -5.412 -9.791 2.006 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.305 -8.587 4.664 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.224 -10.282 3.086 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.332 -10.315 4.834 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.482 -6.898 3.155 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.494 -6.732 4.511 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.571 -5.388 3.534 1.00 0.00 H new ATOM 375 N ASN A 25 -4.345 -11.601 4.006 1.00 0.00 N ATOM 376 CA ASN A 25 -3.748 -12.812 4.543 1.00 0.00 C ATOM 377 C ASN A 25 -2.263 -12.613 4.842 1.00 0.00 C ATOM 378 O ASN A 25 -1.727 -13.197 5.784 1.00 0.00 O ATOM 379 CB ASN A 25 -3.995 -13.975 3.568 1.00 0.00 C ATOM 380 CG ASN A 25 -2.730 -14.570 2.980 1.00 0.00 C ATOM 381 OD1 ASN A 25 -2.005 -15.316 3.639 1.00 0.00 O ATOM 382 ND2 ASN A 25 -2.471 -14.250 1.722 1.00 0.00 N ATOM 0 H ASN A 25 -4.338 -11.544 2.988 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.220 -13.056 5.495 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.545 -14.760 4.087 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -4.631 -13.624 2.755 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.643 -14.625 1.260 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.100 -13.628 1.214 1.00 0.00 H new ATOM 389 N ASN A 26 -1.607 -11.775 4.053 1.00 0.00 N ATOM 390 CA ASN A 26 -0.185 -11.497 4.249 1.00 0.00 C ATOM 391 C ASN A 26 0.041 -10.047 4.672 1.00 0.00 C ATOM 392 O ASN A 26 1.073 -9.710 5.250 1.00 0.00 O ATOM 393 CB ASN A 26 0.589 -11.793 2.963 1.00 0.00 C ATOM 394 CG ASN A 26 2.028 -12.184 3.224 1.00 0.00 C ATOM 395 OD1 ASN A 26 2.402 -12.505 4.352 1.00 0.00 O ATOM 396 ND2 ASN A 26 2.844 -12.159 2.184 1.00 0.00 N ATOM 0 H ASN A 26 -2.032 -11.275 3.272 1.00 0.00 H new ATOM 0 HA ASN A 26 0.179 -12.144 5.047 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.091 -12.597 2.421 1.00 0.00 H new ATOM 0 HB3 ASN A 26 0.567 -10.913 2.320 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.825 -12.412 2.300 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.492 -11.887 1.266 1.00 0.00 H new ATOM 403 N ARG A 27 -0.950 -9.209 4.390 1.00 0.00 N ATOM 404 CA ARG A 27 -0.913 -7.773 4.688 1.00 0.00 C ATOM 405 C ARG A 27 0.282 -7.070 4.052 1.00 0.00 C ATOM 406 O ARG A 27 0.873 -6.165 4.639 1.00 0.00 O ATOM 407 CB ARG A 27 -0.973 -7.503 6.193 1.00 0.00 C ATOM 408 CG ARG A 27 -1.985 -8.364 6.934 1.00 0.00 C ATOM 409 CD ARG A 27 -2.771 -7.542 7.944 1.00 0.00 C ATOM 410 NE ARG A 27 -2.173 -7.600 9.277 1.00 0.00 N ATOM 411 CZ ARG A 27 -2.503 -8.499 10.201 1.00 0.00 C ATOM 412 NH1 ARG A 27 -3.502 -9.344 9.981 1.00 0.00 N ATOM 413 NH2 ARG A 27 -1.856 -8.530 11.360 1.00 0.00 N ATOM 0 H ARG A 27 -1.816 -9.507 3.942 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.809 -7.348 4.235 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.015 -7.670 6.622 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.217 -6.453 6.354 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.671 -8.820 6.220 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.470 -9.177 7.445 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.817 -6.505 7.611 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.797 -7.907 7.990 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.460 -6.910 9.513 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.019 -9.305 9.102 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.753 -10.032 10.691 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.105 -7.864 11.543 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.110 -9.220 12.067 1.00 0.00 H new ATOM 427 N SER A 28 0.627 -7.494 2.848 1.00 0.00 N ATOM 428 CA SER A 28 1.579 -6.768 2.028 1.00 0.00 C ATOM 429 C SER A 28 0.892 -5.546 1.430 1.00 0.00 C ATOM 430 O SER A 28 -0.056 -5.678 0.651 1.00 0.00 O ATOM 431 CB SER A 28 2.112 -7.678 0.921 1.00 0.00 C ATOM 432 OG SER A 28 2.091 -9.034 1.338 1.00 0.00 O ATOM 0 H SER A 28 0.259 -8.342 2.416 1.00 0.00 H new ATOM 0 HA SER A 28 2.420 -6.442 2.640 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.508 -7.559 0.022 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.130 -7.387 0.662 1.00 0.00 H new ATOM 0 HG SER A 28 2.434 -9.603 0.618 1.00 0.00 H new ATOM 438 N THR A 29 1.348 -4.368 1.814 1.00 0.00 N ATOM 439 CA THR A 29 0.702 -3.134 1.403 1.00 0.00 C ATOM 440 C THR A 29 1.448 -2.476 0.245 1.00 0.00 C ATOM 441 O THR A 29 2.129 -1.465 0.426 1.00 0.00 O ATOM 442 CB THR A 29 0.615 -2.154 2.587 1.00 0.00 C ATOM 443 OG1 THR A 29 1.689 -2.398 3.510 1.00 0.00 O ATOM 444 CG2 THR A 29 -0.715 -2.300 3.306 1.00 0.00 C ATOM 0 H THR A 29 2.165 -4.239 2.411 1.00 0.00 H new ATOM 0 HA THR A 29 -0.304 -3.384 1.066 1.00 0.00 H new ATOM 0 HB THR A 29 0.696 -1.139 2.197 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.626 -1.769 4.259 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.757 -1.599 4.140 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.529 -2.088 2.612 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.815 -3.318 3.683 1.00 0.00 H new ATOM 452 N GLN A 30 1.323 -3.049 -0.944 1.00 0.00 N ATOM 453 CA GLN A 30 2.007 -2.509 -2.110 1.00 0.00 C ATOM 454 C GLN A 30 1.034 -1.776 -3.021 1.00 0.00 C ATOM 455 O GLN A 30 -0.097 -2.218 -3.238 1.00 0.00 O ATOM 456 CB GLN A 30 2.733 -3.608 -2.890 1.00 0.00 C ATOM 457 CG GLN A 30 1.828 -4.715 -3.394 1.00 0.00 C ATOM 458 CD GLN A 30 2.604 -5.858 -4.014 1.00 0.00 C ATOM 459 OE1 GLN A 30 2.510 -5.980 -5.328 1.00 0.00 O flip ATOM 460 NE2 GLN A 30 3.283 -6.617 -3.325 1.00 0.00 N flip ATOM 0 H GLN A 30 0.760 -3.880 -1.126 1.00 0.00 H new ATOM 0 HA GLN A 30 2.751 -1.798 -1.750 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.244 -3.157 -3.740 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.501 -4.044 -2.251 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.227 -5.094 -2.567 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.136 -4.308 -4.131 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.327 -6.486 -2.314 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.802 -7.377 -3.764 1.00 0.00 H new ATOM 469 N TRP A 31 1.484 -0.659 -3.559 1.00 0.00 N ATOM 470 CA TRP A 31 0.653 0.154 -4.438 1.00 0.00 C ATOM 471 C TRP A 31 0.981 -0.150 -5.894 1.00 0.00 C ATOM 472 O TRP A 31 0.488 0.517 -6.801 1.00 0.00 O ATOM 473 CB TRP A 31 0.853 1.659 -4.173 1.00 0.00 C ATOM 474 CG TRP A 31 1.892 1.980 -3.134 1.00 0.00 C ATOM 475 CD1 TRP A 31 3.242 1.850 -3.274 1.00 0.00 C ATOM 476 CD2 TRP A 31 1.678 2.508 -1.815 1.00 0.00 C ATOM 477 NE1 TRP A 31 3.879 2.235 -2.123 1.00 0.00 N ATOM 478 CE2 TRP A 31 2.943 2.646 -1.214 1.00 0.00 C ATOM 479 CE3 TRP A 31 0.549 2.873 -1.078 1.00 0.00 C ATOM 480 CZ2 TRP A 31 3.106 3.124 0.080 1.00 0.00 C ATOM 481 CZ3 TRP A 31 0.714 3.349 0.205 1.00 0.00 C ATOM 482 CH2 TRP A 31 1.982 3.472 0.771 1.00 0.00 C ATOM 0 H TRP A 31 2.422 -0.290 -3.405 1.00 0.00 H new ATOM 0 HA TRP A 31 -0.388 -0.095 -4.232 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.131 2.145 -5.108 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.099 2.089 -3.861 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.739 1.494 -4.165 1.00 0.00 H new ATOM 0 HE1 TRP A 31 4.887 2.218 -1.969 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.438 2.784 -1.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 4.087 3.217 0.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -0.154 3.632 0.782 1.00 0.00 H new ATOM 0 HH2 TRP A 31 2.077 3.851 1.778 1.00 0.00 H new ATOM 493 N HIS A 32 1.807 -1.169 -6.121 1.00 0.00 N ATOM 494 CA HIS A 32 2.273 -1.461 -7.476 1.00 0.00 C ATOM 495 C HIS A 32 1.563 -2.672 -8.067 1.00 0.00 C ATOM 496 O HIS A 32 1.938 -3.150 -9.135 1.00 0.00 O ATOM 497 CB HIS A 32 3.806 -1.626 -7.524 1.00 0.00 C ATOM 498 CG HIS A 32 4.354 -2.922 -6.996 1.00 0.00 C ATOM 499 ND1 HIS A 32 4.861 -3.056 -5.722 1.00 0.00 N ATOM 500 CD2 HIS A 32 4.524 -4.125 -7.593 1.00 0.00 C ATOM 501 CE1 HIS A 32 5.320 -4.282 -5.560 1.00 0.00 C ATOM 502 NE2 HIS A 32 5.129 -4.953 -6.680 1.00 0.00 N ATOM 0 H HIS A 32 2.162 -1.796 -5.400 1.00 0.00 H new ATOM 0 HA HIS A 32 2.017 -0.602 -8.097 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.130 -1.514 -8.559 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.256 -0.809 -6.959 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.237 -4.385 -8.601 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.776 -4.671 -4.662 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.388 -5.926 -6.841 1.00 0.00 H new ATOM 511 N ARG A 33 0.531 -3.139 -7.365 1.00 0.00 N ATOM 512 CA ARG A 33 -0.287 -4.272 -7.804 1.00 0.00 C ATOM 513 C ARG A 33 0.505 -5.580 -7.816 1.00 0.00 C ATOM 514 O ARG A 33 1.581 -5.673 -8.402 1.00 0.00 O ATOM 515 CB ARG A 33 -0.896 -4.012 -9.187 1.00 0.00 C ATOM 516 CG ARG A 33 -2.242 -4.689 -9.387 1.00 0.00 C ATOM 517 CD ARG A 33 -3.141 -3.891 -10.320 1.00 0.00 C ATOM 518 NE ARG A 33 -2.912 -4.215 -11.727 1.00 0.00 N ATOM 519 CZ ARG A 33 -2.499 -3.336 -12.636 1.00 0.00 C ATOM 520 NH1 ARG A 33 -2.279 -2.072 -12.295 1.00 0.00 N ATOM 521 NH2 ARG A 33 -2.312 -3.724 -13.889 1.00 0.00 N ATOM 0 H ARG A 33 0.237 -2.742 -6.473 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.094 -4.376 -7.079 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.013 -2.938 -9.329 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.204 -4.362 -9.953 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.090 -5.688 -9.795 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.735 -4.810 -8.422 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.184 -4.086 -10.070 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.969 -2.826 -10.163 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.079 -5.174 -12.030 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.427 -1.771 -11.332 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.962 -1.402 -12.996 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.485 -4.694 -14.154 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.995 -3.053 -14.589 1.00 0.00 H new ATOM 535 N PRO A 34 -0.008 -6.602 -7.129 1.00 0.00 N ATOM 536 CA PRO A 34 0.597 -7.932 -7.144 1.00 0.00 C ATOM 537 C PRO A 34 0.547 -8.562 -8.534 1.00 0.00 C ATOM 538 O PRO A 34 -0.530 -8.810 -9.081 1.00 0.00 O ATOM 539 CB PRO A 34 -0.244 -8.738 -6.152 1.00 0.00 C ATOM 540 CG PRO A 34 -1.517 -7.976 -5.990 1.00 0.00 C ATOM 541 CD PRO A 34 -1.198 -6.535 -6.268 1.00 0.00 C ATOM 0 HA PRO A 34 1.653 -7.901 -6.877 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.435 -9.744 -6.527 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.272 -8.846 -5.198 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.278 -8.343 -6.679 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.914 -8.097 -4.982 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.026 -6.031 -6.767 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.997 -5.985 -5.349 1.00 0.00 H new ATOM 549 N SER A 35 1.718 -8.792 -9.106 1.00 0.00 N ATOM 550 CA SER A 35 1.822 -9.380 -10.432 1.00 0.00 C ATOM 551 C SER A 35 1.578 -10.885 -10.380 1.00 0.00 C ATOM 552 O SER A 35 1.929 -11.548 -9.401 1.00 0.00 O ATOM 553 CB SER A 35 3.203 -9.086 -11.012 1.00 0.00 C ATOM 554 OG SER A 35 3.931 -8.211 -10.158 1.00 0.00 O ATOM 0 H SER A 35 2.615 -8.579 -8.670 1.00 0.00 H new ATOM 0 HA SER A 35 1.059 -8.939 -11.073 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.754 -10.017 -11.142 1.00 0.00 H new ATOM 0 HB3 SER A 35 3.100 -8.636 -11.999 1.00 0.00 H new ATOM 0 HG SER A 35 4.814 -8.036 -10.545 1.00 0.00 H new ATOM 560 N LEU A 36 0.970 -11.421 -11.430 1.00 0.00 N ATOM 561 CA LEU A 36 0.666 -12.841 -11.491 1.00 0.00 C ATOM 562 C LEU A 36 1.189 -13.435 -12.788 1.00 0.00 C ATOM 563 O LEU A 36 1.608 -12.655 -13.667 1.00 0.00 O ATOM 564 CB LEU A 36 -0.843 -13.073 -11.386 1.00 0.00 C ATOM 565 CG LEU A 36 -1.515 -12.432 -10.174 1.00 0.00 C ATOM 566 CD1 LEU A 36 -3.022 -12.407 -10.349 1.00 0.00 C ATOM 567 CD2 LEU A 36 -1.141 -13.175 -8.906 1.00 0.00 C ATOM 568 OXT LEU A 36 1.164 -14.678 -12.930 1.00 0.00 O ATOM 0 H LEU A 36 0.678 -10.891 -12.251 1.00 0.00 H new ATOM 0 HA LEU A 36 1.156 -13.333 -10.650 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.317 -12.690 -12.290 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.029 -14.147 -11.359 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.162 -11.404 -10.090 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.482 -11.946 -9.475 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.275 -11.830 -11.239 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.392 -13.426 -10.459 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.628 -12.705 -8.052 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.465 -14.213 -8.983 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.060 -13.142 -8.770 1.00 0.00 H new TER 580 LEU A 36