USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 250 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 HIS : no HD1:sc= -0.0273 X(o=-0.027,f=-0.027) USER MOD Single : A 1 HIS N :NH3+ -116:sc= 0.0157 (180deg=-0.0408) USER MOD Single : A 2 SER OG : rot 180:sc= 0.021 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -15.392 3.592 -6.462 1.00 0.00 N ATOM 2 CA HIS A 1 -15.598 4.998 -5.996 1.00 0.00 C ATOM 3 C HIS A 1 -15.031 5.985 -7.024 1.00 0.00 C ATOM 4 O HIS A 1 -14.029 5.719 -7.662 1.00 0.00 O ATOM 5 CB HIS A 1 -14.826 5.111 -4.675 1.00 0.00 C ATOM 6 CG HIS A 1 -15.559 4.372 -3.589 1.00 0.00 C ATOM 7 ND1 HIS A 1 -15.112 3.157 -3.091 1.00 0.00 N ATOM 8 CD2 HIS A 1 -16.704 4.664 -2.889 1.00 0.00 C ATOM 9 CE1 HIS A 1 -15.974 2.768 -2.134 1.00 0.00 C ATOM 10 NE2 HIS A 1 -16.964 3.650 -1.971 1.00 0.00 N ATOM 0 H1 HIS A 1 -16.315 3.141 -6.624 1.00 0.00 H new ATOM 0 H2 HIS A 1 -14.849 3.596 -7.349 1.00 0.00 H new ATOM 0 H3 HIS A 1 -14.869 3.059 -5.738 1.00 0.00 H new ATOM 0 HA HIS A 1 -16.655 5.231 -5.870 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -13.823 4.700 -4.793 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -14.711 6.159 -4.400 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -17.311 5.546 -3.029 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -15.877 1.854 -1.567 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -17.743 3.593 -1.315 1.00 0.00 H new ATOM 17 N SER A 2 -15.662 7.121 -7.181 1.00 0.00 N ATOM 18 CA SER A 2 -15.161 8.134 -8.162 1.00 0.00 C ATOM 19 C SER A 2 -14.602 9.356 -7.417 1.00 0.00 C ATOM 20 O SER A 2 -14.942 10.487 -7.716 1.00 0.00 O ATOM 21 CB SER A 2 -16.386 8.516 -9.004 1.00 0.00 C ATOM 22 OG SER A 2 -17.500 8.749 -8.149 1.00 0.00 O ATOM 0 H SER A 2 -16.503 7.392 -6.672 1.00 0.00 H new ATOM 0 HA SER A 2 -14.353 7.748 -8.784 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.172 9.409 -9.591 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.617 7.719 -9.710 1.00 0.00 H new ATOM 0 HG SER A 2 -18.281 8.994 -8.688 1.00 0.00 H new ATOM 28 N VAL A 3 -13.743 9.127 -6.447 1.00 0.00 N ATOM 29 CA VAL A 3 -13.138 10.252 -5.658 1.00 0.00 C ATOM 30 C VAL A 3 -14.240 11.120 -5.024 1.00 0.00 C ATOM 31 O VAL A 3 -14.312 12.315 -5.244 1.00 0.00 O ATOM 32 CB VAL A 3 -12.302 11.066 -6.662 1.00 0.00 C ATOM 33 CG1 VAL A 3 -11.442 12.084 -5.908 1.00 0.00 C ATOM 34 CG2 VAL A 3 -11.386 10.128 -7.456 1.00 0.00 C ATOM 0 H VAL A 3 -13.432 8.197 -6.166 1.00 0.00 H new ATOM 0 HA VAL A 3 -12.521 9.884 -4.838 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.974 11.585 -7.345 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.851 12.659 -6.620 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.087 12.758 -5.344 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.776 11.561 -5.223 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.797 10.709 -8.165 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -10.718 9.606 -6.771 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -11.991 9.401 -7.997 1.00 0.00 H new ATOM 44 N SER A 4 -15.096 10.520 -4.233 1.00 0.00 N ATOM 45 CA SER A 4 -16.194 11.300 -3.573 1.00 0.00 C ATOM 46 C SER A 4 -15.618 12.255 -2.523 1.00 0.00 C ATOM 47 O SER A 4 -16.117 13.347 -2.320 1.00 0.00 O ATOM 48 CB SER A 4 -17.093 10.249 -2.912 1.00 0.00 C ATOM 49 OG SER A 4 -18.095 10.899 -2.137 1.00 0.00 O ATOM 0 H SER A 4 -15.083 9.524 -4.015 1.00 0.00 H new ATOM 0 HA SER A 4 -16.744 11.914 -4.286 1.00 0.00 H new ATOM 0 HB2 SER A 4 -17.557 9.622 -3.673 1.00 0.00 H new ATOM 0 HB3 SER A 4 -16.497 9.592 -2.278 1.00 0.00 H new ATOM 0 HG SER A 4 -18.670 10.227 -1.716 1.00 0.00 H new ATOM 55 N HIS A 5 -14.575 11.845 -1.859 1.00 0.00 N ATOM 56 CA HIS A 5 -13.946 12.711 -0.816 1.00 0.00 C ATOM 57 C HIS A 5 -12.417 12.708 -0.959 1.00 0.00 C ATOM 58 O HIS A 5 -11.703 12.920 0.003 1.00 0.00 O ATOM 59 CB HIS A 5 -14.364 12.083 0.517 1.00 0.00 C ATOM 60 CG HIS A 5 -14.769 13.164 1.480 1.00 0.00 C ATOM 61 ND1 HIS A 5 -13.867 14.096 1.971 1.00 0.00 N ATOM 62 CD2 HIS A 5 -15.976 13.475 2.055 1.00 0.00 C ATOM 63 CE1 HIS A 5 -14.539 14.914 2.800 1.00 0.00 C ATOM 64 NE2 HIS A 5 -15.829 14.579 2.888 1.00 0.00 N ATOM 0 H HIS A 5 -14.125 10.939 -1.993 1.00 0.00 H new ATOM 0 HA HIS A 5 -14.263 13.751 -0.899 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -15.193 11.392 0.361 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -13.539 11.503 0.932 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -16.900 12.943 1.886 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -14.090 15.741 3.330 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -16.551 15.035 3.446 1.00 0.00 H new ATOM 72 N ALA A 6 -11.912 12.472 -2.155 1.00 0.00 N ATOM 73 CA ALA A 6 -10.429 12.452 -2.381 1.00 0.00 C ATOM 74 C ALA A 6 -9.719 11.604 -1.312 1.00 0.00 C ATOM 75 O ALA A 6 -8.756 12.033 -0.704 1.00 0.00 O ATOM 76 CB ALA A 6 -9.994 13.919 -2.292 1.00 0.00 C ATOM 0 H ALA A 6 -12.472 12.291 -2.988 1.00 0.00 H new ATOM 0 HA ALA A 6 -10.171 12.006 -3.342 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.917 13.989 -2.447 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -10.510 14.498 -3.058 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.245 14.314 -1.308 1.00 0.00 H new ATOM 82 N ARG A 7 -10.188 10.401 -1.082 1.00 0.00 N ATOM 83 CA ARG A 7 -9.544 9.524 -0.054 1.00 0.00 C ATOM 84 C ARG A 7 -9.097 8.191 -0.680 1.00 0.00 C ATOM 85 O ARG A 7 -9.920 7.395 -1.098 1.00 0.00 O ATOM 86 CB ARG A 7 -10.614 9.292 1.026 1.00 0.00 C ATOM 87 CG ARG A 7 -11.957 8.909 0.387 1.00 0.00 C ATOM 88 CD ARG A 7 -12.700 7.935 1.305 1.00 0.00 C ATOM 89 NE ARG A 7 -14.146 8.184 1.047 1.00 0.00 N ATOM 90 CZ ARG A 7 -14.997 8.184 2.038 1.00 0.00 C ATOM 91 NH1 ARG A 7 -15.539 7.063 2.431 1.00 0.00 N ATOM 92 NH2 ARG A 7 -15.301 9.306 2.638 1.00 0.00 N ATOM 0 H ARG A 7 -10.988 9.989 -1.561 1.00 0.00 H new ATOM 0 HA ARG A 7 -8.650 9.985 0.365 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -10.289 8.502 1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -10.735 10.195 1.625 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -12.561 9.801 0.221 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -11.790 8.451 -0.588 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -12.432 6.902 1.083 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -12.450 8.111 2.351 1.00 0.00 H new ATOM 0 HE ARG A 7 -14.472 8.355 0.096 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -15.298 6.189 1.964 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -16.204 7.062 3.205 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -14.874 10.180 2.332 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -15.965 9.307 3.412 1.00 0.00 H new ATOM 106 N PRO A 8 -7.796 7.993 -0.726 1.00 0.00 N ATOM 107 CA PRO A 8 -7.230 6.748 -1.303 1.00 0.00 C ATOM 108 C PRO A 8 -7.323 5.592 -0.295 1.00 0.00 C ATOM 109 O PRO A 8 -6.678 5.604 0.739 1.00 0.00 O ATOM 110 CB PRO A 8 -5.773 7.113 -1.576 1.00 0.00 C ATOM 111 CG PRO A 8 -5.452 8.222 -0.622 1.00 0.00 C ATOM 112 CD PRO A 8 -6.746 8.904 -0.252 1.00 0.00 C ATOM 0 HA PRO A 8 -7.758 6.413 -2.195 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.118 6.257 -1.417 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.635 7.432 -2.609 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.960 7.829 0.268 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.764 8.932 -1.080 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.816 9.063 0.824 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.827 9.883 -0.725 1.00 0.00 H new ATOM 120 N ARG A 9 -8.123 4.598 -0.590 1.00 0.00 N ATOM 121 CA ARG A 9 -8.267 3.439 0.344 1.00 0.00 C ATOM 122 C ARG A 9 -8.349 2.123 -0.450 1.00 0.00 C ATOM 123 O ARG A 9 -7.329 1.594 -0.846 1.00 0.00 O ATOM 124 CB ARG A 9 -9.557 3.722 1.124 1.00 0.00 C ATOM 125 CG ARG A 9 -9.732 2.681 2.234 1.00 0.00 C ATOM 126 CD ARG A 9 -11.224 2.412 2.455 1.00 0.00 C ATOM 127 NE ARG A 9 -11.329 0.937 2.648 1.00 0.00 N ATOM 128 CZ ARG A 9 -12.373 0.292 2.201 1.00 0.00 C ATOM 129 NH1 ARG A 9 -12.488 0.041 0.923 1.00 0.00 N ATOM 130 NH2 ARG A 9 -13.301 -0.100 3.033 1.00 0.00 N ATOM 0 H ARG A 9 -8.684 4.539 -1.440 1.00 0.00 H new ATOM 0 HA ARG A 9 -7.417 3.328 1.017 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.520 4.723 1.554 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.413 3.696 0.450 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.222 1.757 1.963 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -9.276 3.039 3.157 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.597 2.951 3.326 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -11.815 2.741 1.600 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.585 0.432 3.129 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.763 0.349 0.275 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.303 -0.463 0.574 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.209 0.098 4.029 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.117 -0.604 2.686 1.00 0.00 H new ATOM 144 N TRP A 10 -9.533 1.571 -0.670 1.00 0.00 N ATOM 145 CA TRP A 10 -9.625 0.266 -1.408 1.00 0.00 C ATOM 146 C TRP A 10 -8.703 -0.729 -0.706 1.00 0.00 C ATOM 147 O TRP A 10 -7.715 -1.179 -1.259 1.00 0.00 O ATOM 148 CB TRP A 10 -9.148 0.564 -2.837 1.00 0.00 C ATOM 149 CG TRP A 10 -10.122 -0.010 -3.815 1.00 0.00 C ATOM 150 CD1 TRP A 10 -10.868 0.712 -4.683 1.00 0.00 C ATOM 151 CD2 TRP A 10 -10.471 -1.408 -4.040 1.00 0.00 C ATOM 152 NE1 TRP A 10 -11.649 -0.153 -5.427 1.00 0.00 N ATOM 153 CE2 TRP A 10 -11.441 -1.470 -5.067 1.00 0.00 C ATOM 154 CE3 TRP A 10 -10.042 -2.615 -3.459 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -11.969 -2.687 -5.502 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -10.570 -3.840 -3.894 1.00 0.00 C ATOM 157 CH2 TRP A 10 -11.532 -3.876 -4.914 1.00 0.00 C ATOM 0 H TRP A 10 -10.425 1.966 -0.372 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.629 -0.158 -1.429 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.058 1.640 -2.985 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.159 0.136 -2.999 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.855 1.788 -4.779 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.300 0.145 -6.154 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.301 -2.599 -2.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -12.710 -2.709 -6.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -10.234 -4.761 -3.441 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -11.934 -4.822 -5.244 1.00 0.00 H new ATOM 168 N PHE A 11 -8.985 -1.011 0.550 1.00 0.00 N ATOM 169 CA PHE A 11 -8.089 -1.903 1.347 1.00 0.00 C ATOM 170 C PHE A 11 -6.711 -1.227 1.421 1.00 0.00 C ATOM 171 O PHE A 11 -5.689 -1.876 1.552 1.00 0.00 O ATOM 172 CB PHE A 11 -8.022 -3.232 0.580 1.00 0.00 C ATOM 173 CG PHE A 11 -8.230 -4.380 1.540 1.00 0.00 C ATOM 174 CD1 PHE A 11 -7.190 -4.785 2.385 1.00 0.00 C ATOM 175 CD2 PHE A 11 -9.464 -5.041 1.583 1.00 0.00 C ATOM 176 CE1 PHE A 11 -7.384 -5.849 3.274 1.00 0.00 C ATOM 177 CE2 PHE A 11 -9.657 -6.105 2.471 1.00 0.00 C ATOM 178 CZ PHE A 11 -8.617 -6.509 3.317 1.00 0.00 C ATOM 0 H PHE A 11 -9.799 -0.659 1.053 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.441 -2.080 2.363 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.784 -3.253 -0.199 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -7.056 -3.329 0.084 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.238 -4.277 2.351 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.267 -4.730 0.931 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.582 -6.160 3.927 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -10.609 -6.615 2.504 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.767 -7.330 4.003 1.00 0.00 H new ATOM 188 N TRP A 12 -6.701 0.093 1.308 1.00 0.00 N ATOM 189 CA TRP A 12 -5.433 0.882 1.326 1.00 0.00 C ATOM 190 C TRP A 12 -4.386 0.218 0.428 1.00 0.00 C ATOM 191 O TRP A 12 -3.226 0.101 0.774 1.00 0.00 O ATOM 192 CB TRP A 12 -5.009 0.930 2.787 1.00 0.00 C ATOM 193 CG TRP A 12 -5.810 1.981 3.488 1.00 0.00 C ATOM 194 CD1 TRP A 12 -5.603 3.314 3.389 1.00 0.00 C ATOM 195 CD2 TRP A 12 -6.949 1.810 4.381 1.00 0.00 C ATOM 196 NE1 TRP A 12 -6.536 3.972 4.168 1.00 0.00 N ATOM 197 CE2 TRP A 12 -7.388 3.088 4.800 1.00 0.00 C ATOM 198 CE3 TRP A 12 -7.635 0.681 4.865 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -8.470 3.241 5.668 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -8.724 0.832 5.738 1.00 0.00 C ATOM 201 CH2 TRP A 12 -9.140 2.110 6.139 1.00 0.00 C ATOM 0 H TRP A 12 -7.543 0.658 1.202 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.556 1.892 0.934 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.166 -0.041 3.258 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.945 1.153 2.864 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.834 3.787 2.797 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -6.589 4.986 4.264 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.322 -0.308 4.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.787 4.227 5.973 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.245 -0.041 6.103 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.978 2.219 6.812 1.00 0.00 H new ATOM 212 N PHE A 13 -4.806 -0.198 -0.743 1.00 0.00 N ATOM 213 CA PHE A 13 -3.871 -0.841 -1.712 1.00 0.00 C ATOM 214 C PHE A 13 -2.847 0.191 -2.182 1.00 0.00 C ATOM 215 O PHE A 13 -1.654 -0.052 -2.180 1.00 0.00 O ATOM 216 CB PHE A 13 -4.766 -1.306 -2.870 1.00 0.00 C ATOM 217 CG PHE A 13 -3.912 -1.664 -4.066 1.00 0.00 C ATOM 218 CD1 PHE A 13 -3.075 -2.787 -4.019 1.00 0.00 C ATOM 219 CD2 PHE A 13 -3.953 -0.871 -5.218 1.00 0.00 C ATOM 220 CE1 PHE A 13 -2.282 -3.114 -5.124 1.00 0.00 C ATOM 221 CE2 PHE A 13 -3.159 -1.198 -6.323 1.00 0.00 C ATOM 222 CZ PHE A 13 -2.324 -2.321 -6.276 1.00 0.00 C ATOM 0 H PHE A 13 -5.769 -0.117 -1.070 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.312 -1.674 -1.285 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.356 -2.169 -2.562 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.470 -0.518 -3.137 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.042 -3.400 -3.130 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.598 -0.006 -5.254 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.637 -3.979 -5.088 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.190 -0.585 -7.211 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.712 -2.575 -7.129 1.00 0.00 H new ATOM 232 N SER A 14 -3.316 1.351 -2.552 1.00 0.00 N ATOM 233 CA SER A 14 -2.392 2.440 -2.994 1.00 0.00 C ATOM 234 C SER A 14 -1.490 2.832 -1.824 1.00 0.00 C ATOM 235 O SER A 14 -0.318 3.118 -1.989 1.00 0.00 O ATOM 236 CB SER A 14 -3.303 3.604 -3.396 1.00 0.00 C ATOM 237 OG SER A 14 -2.545 4.580 -4.102 1.00 0.00 O ATOM 0 H SER A 14 -4.306 1.595 -2.568 1.00 0.00 H new ATOM 0 HA SER A 14 -1.747 2.142 -3.821 1.00 0.00 H new ATOM 0 HB2 SER A 14 -4.120 3.241 -4.020 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.753 4.050 -2.509 1.00 0.00 H new ATOM 0 HG SER A 14 -3.129 5.324 -4.360 1.00 0.00 H new ATOM 243 N LEU A 15 -2.039 2.815 -0.638 1.00 0.00 N ATOM 244 CA LEU A 15 -1.247 3.152 0.582 1.00 0.00 C ATOM 245 C LEU A 15 -0.200 2.058 0.831 1.00 0.00 C ATOM 246 O LEU A 15 0.947 2.339 1.124 1.00 0.00 O ATOM 247 CB LEU A 15 -2.275 3.184 1.719 1.00 0.00 C ATOM 248 CG LEU A 15 -1.632 3.755 2.986 1.00 0.00 C ATOM 249 CD1 LEU A 15 -2.538 4.837 3.579 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.441 2.632 4.011 1.00 0.00 C ATOM 0 H LEU A 15 -3.015 2.579 -0.461 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.712 4.098 0.493 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.132 3.792 1.429 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.649 2.178 1.912 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.664 4.190 2.736 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.079 5.242 4.481 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.675 5.636 2.851 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.507 4.404 3.828 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.983 3.037 4.913 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.409 2.197 4.259 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.794 1.862 3.591 1.00 0.00 H new ATOM 262 N LEU A 16 -0.592 0.810 0.701 1.00 0.00 N ATOM 263 CA LEU A 16 0.368 -0.317 0.913 1.00 0.00 C ATOM 264 C LEU A 16 1.491 -0.248 -0.121 1.00 0.00 C ATOM 265 O LEU A 16 2.642 -0.500 0.181 1.00 0.00 O ATOM 266 CB LEU A 16 -0.464 -1.594 0.736 1.00 0.00 C ATOM 267 CG LEU A 16 0.068 -2.695 1.658 1.00 0.00 C ATOM 268 CD1 LEU A 16 -1.036 -3.723 1.914 1.00 0.00 C ATOM 269 CD2 LEU A 16 1.262 -3.386 0.993 1.00 0.00 C ATOM 0 H LEU A 16 -1.540 0.526 0.456 1.00 0.00 H new ATOM 0 HA LEU A 16 0.840 -0.282 1.895 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.510 -1.391 0.964 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.422 -1.925 -0.302 1.00 0.00 H new ATOM 0 HG LEU A 16 0.383 -2.255 2.604 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.658 -4.507 2.570 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.887 -3.233 2.387 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.351 -4.162 0.967 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.641 -4.170 1.649 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.947 -3.826 0.047 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.049 -2.655 0.809 1.00 0.00 H new ATOM 281 N LEU A 17 1.162 0.115 -1.331 1.00 0.00 N ATOM 282 CA LEU A 17 2.204 0.235 -2.399 1.00 0.00 C ATOM 283 C LEU A 17 3.223 1.305 -1.995 1.00 0.00 C ATOM 284 O LEU A 17 4.409 1.183 -2.244 1.00 0.00 O ATOM 285 CB LEU A 17 1.443 0.656 -3.661 1.00 0.00 C ATOM 286 CG LEU A 17 2.286 0.343 -4.901 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.381 -0.193 -6.014 1.00 0.00 C ATOM 288 CD2 LEU A 17 2.982 1.619 -5.383 1.00 0.00 C ATOM 0 H LEU A 17 0.212 0.335 -1.630 1.00 0.00 H new ATOM 0 HA LEU A 17 2.752 -0.693 -2.559 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.490 0.130 -3.715 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.217 1.722 -3.623 1.00 0.00 H new ATOM 0 HG LEU A 17 3.035 -0.407 -4.648 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.982 -0.415 -6.896 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.885 -1.102 -5.674 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.631 0.557 -6.266 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.582 1.395 -6.265 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.233 2.370 -5.634 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.628 2.002 -4.593 1.00 0.00 H new ATOM 300 N LEU A 18 2.754 2.341 -1.351 1.00 0.00 N ATOM 301 CA LEU A 18 3.661 3.434 -0.890 1.00 0.00 C ATOM 302 C LEU A 18 4.551 2.923 0.246 1.00 0.00 C ATOM 303 O LEU A 18 5.714 3.263 0.339 1.00 0.00 O ATOM 304 CB LEU A 18 2.730 4.545 -0.393 1.00 0.00 C ATOM 305 CG LEU A 18 3.508 5.862 -0.291 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.718 6.980 -0.974 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.717 6.216 1.184 1.00 0.00 C ATOM 0 H LEU A 18 1.770 2.478 -1.122 1.00 0.00 H new ATOM 0 HA LEU A 18 4.322 3.789 -1.680 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.888 4.660 -1.076 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.317 4.279 0.580 1.00 0.00 H new ATOM 0 HG LEU A 18 4.475 5.750 -0.782 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.273 7.915 -0.900 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.567 6.730 -2.024 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.750 7.093 -0.485 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.270 7.152 1.259 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.749 6.327 1.672 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.281 5.421 1.672 1.00 0.00 H new ATOM 319 N ALA A 19 4.004 2.096 1.097 1.00 0.00 N ATOM 320 CA ALA A 19 4.803 1.536 2.231 1.00 0.00 C ATOM 321 C ALA A 19 5.894 0.603 1.691 1.00 0.00 C ATOM 322 O ALA A 19 7.004 0.584 2.186 1.00 0.00 O ATOM 323 CB ALA A 19 3.800 0.756 3.085 1.00 0.00 C ATOM 0 H ALA A 19 3.034 1.782 1.057 1.00 0.00 H new ATOM 0 HA ALA A 19 5.303 2.314 2.809 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.315 0.315 3.939 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.022 1.431 3.440 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.349 -0.035 2.485 1.00 0.00 H new ATOM 329 N ALA A 20 5.584 -0.163 0.669 1.00 0.00 N ATOM 330 CA ALA A 20 6.601 -1.090 0.080 1.00 0.00 C ATOM 331 C ALA A 20 7.770 -0.283 -0.501 1.00 0.00 C ATOM 332 O ALA A 20 8.922 -0.626 -0.312 1.00 0.00 O ATOM 333 CB ALA A 20 5.863 -1.846 -1.028 1.00 0.00 C ATOM 0 H ALA A 20 4.669 -0.185 0.218 1.00 0.00 H new ATOM 0 HA ALA A 20 7.019 -1.771 0.821 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.546 -2.547 -1.508 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.024 -2.394 -0.598 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.492 -1.137 -1.768 1.00 0.00 H new ATOM 339 N GLY A 21 7.476 0.794 -1.193 1.00 0.00 N ATOM 340 CA GLY A 21 8.563 1.639 -1.775 1.00 0.00 C ATOM 341 C GLY A 21 9.451 2.173 -0.646 1.00 0.00 C ATOM 342 O GLY A 21 10.659 2.228 -0.772 1.00 0.00 O ATOM 0 H GLY A 21 6.528 1.122 -1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.159 1.053 -2.475 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.133 2.468 -2.338 1.00 0.00 H new ATOM 346 N VAL A 22 8.857 2.551 0.461 1.00 0.00 N ATOM 347 CA VAL A 22 9.661 3.070 1.614 1.00 0.00 C ATOM 348 C VAL A 22 10.572 1.956 2.154 1.00 0.00 C ATOM 349 O VAL A 22 11.697 2.205 2.543 1.00 0.00 O ATOM 350 CB VAL A 22 8.634 3.495 2.673 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.358 3.962 3.941 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.779 4.645 2.130 1.00 0.00 C ATOM 0 H VAL A 22 7.849 2.523 0.616 1.00 0.00 H new ATOM 0 HA VAL A 22 10.304 3.903 1.329 1.00 0.00 H new ATOM 0 HB VAL A 22 7.996 2.644 2.910 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.624 4.262 4.689 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.965 3.147 4.335 1.00 0.00 H new ATOM 0 HG13 VAL A 22 10.000 4.810 3.702 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.051 4.945 2.884 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.420 5.492 1.888 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.257 4.317 1.231 1.00 0.00 H new ATOM 362 N GLY A 23 10.093 0.731 2.171 1.00 0.00 N ATOM 363 CA GLY A 23 10.928 -0.403 2.673 1.00 0.00 C ATOM 364 C GLY A 23 12.193 -0.521 1.817 1.00 0.00 C ATOM 365 O GLY A 23 13.290 -0.635 2.331 1.00 0.00 O ATOM 0 H GLY A 23 9.158 0.471 1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.196 -0.238 3.717 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.360 -1.333 2.633 1.00 0.00 H new ATOM 369 N ILE A 24 12.047 -0.482 0.515 1.00 0.00 N ATOM 370 CA ILE A 24 13.244 -0.576 -0.378 1.00 0.00 C ATOM 371 C ILE A 24 14.110 0.680 -0.214 1.00 0.00 C ATOM 372 O ILE A 24 15.319 0.609 -0.278 1.00 0.00 O ATOM 373 CB ILE A 24 12.680 -0.689 -1.804 1.00 0.00 C ATOM 374 CG1 ILE A 24 12.305 -2.149 -2.087 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.727 -0.236 -2.827 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.784 -2.307 -2.046 1.00 0.00 C ATOM 0 H ILE A 24 11.153 -0.389 0.033 1.00 0.00 H new ATOM 0 HA ILE A 24 13.880 -1.429 -0.142 1.00 0.00 H new ATOM 0 HB ILE A 24 11.799 -0.052 -1.886 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.685 -2.450 -3.063 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.768 -2.803 -1.349 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.314 -0.321 -3.832 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.000 0.801 -2.633 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.613 -0.866 -2.744 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.520 -3.345 -2.247 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.415 -2.024 -1.060 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.331 -1.665 -2.801 1.00 0.00 H new ATOM 388 N TYR A 25 13.508 1.827 0.020 1.00 0.00 N ATOM 389 CA TYR A 25 14.325 3.066 0.214 1.00 0.00 C ATOM 390 C TYR A 25 15.202 2.915 1.464 1.00 0.00 C ATOM 391 O TYR A 25 16.261 3.504 1.566 1.00 0.00 O ATOM 392 CB TYR A 25 13.327 4.210 0.389 1.00 0.00 C ATOM 393 CG TYR A 25 14.027 5.518 0.103 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.692 6.197 1.133 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.013 6.051 -1.192 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.340 7.408 0.867 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.663 7.262 -1.457 1.00 0.00 C ATOM 398 CZ TYR A 25 15.325 7.941 -0.428 1.00 0.00 C ATOM 399 OH TYR A 25 15.965 9.135 -0.690 1.00 0.00 O ATOM 0 H TYR A 25 12.498 1.955 0.084 1.00 0.00 H new ATOM 0 HA TYR A 25 14.988 3.254 -0.631 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.482 4.079 -0.286 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.928 4.210 1.403 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.704 5.786 2.132 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.501 5.528 -1.986 1.00 0.00 H new ATOM 0 HE1 TYR A 25 15.852 7.932 1.661 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.654 7.672 -2.456 1.00 0.00 H new ATOM 0 HH TYR A 25 15.859 9.362 -1.637 1.00 0.00 H new ATOM 409 N LEU A 26 14.781 2.102 2.404 1.00 0.00 N ATOM 410 CA LEU A 26 15.606 1.877 3.627 1.00 0.00 C ATOM 411 C LEU A 26 16.736 0.892 3.291 1.00 0.00 C ATOM 412 O LEU A 26 17.768 0.874 3.933 1.00 0.00 O ATOM 413 CB LEU A 26 14.648 1.275 4.660 1.00 0.00 C ATOM 414 CG LEU A 26 13.677 2.352 5.153 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.374 1.693 5.612 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.305 3.110 6.325 1.00 0.00 C ATOM 0 H LEU A 26 13.902 1.586 2.374 1.00 0.00 H new ATOM 0 HA LEU A 26 16.064 2.791 4.004 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.094 0.447 4.217 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.212 0.868 5.499 1.00 0.00 H new ATOM 0 HG LEU A 26 13.466 3.049 4.342 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.683 2.459 5.963 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.925 1.154 4.778 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.585 0.996 6.423 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.613 3.876 6.675 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.517 2.414 7.137 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.233 3.580 5.999 1.00 0.00 H new ATOM 428 N LEU A 27 16.544 0.080 2.272 1.00 0.00 N ATOM 429 CA LEU A 27 17.596 -0.899 1.866 1.00 0.00 C ATOM 430 C LEU A 27 17.789 -0.888 0.335 1.00 0.00 C ATOM 431 O LEU A 27 17.667 -1.915 -0.305 1.00 0.00 O ATOM 432 CB LEU A 27 17.054 -2.256 2.324 1.00 0.00 C ATOM 433 CG LEU A 27 18.217 -3.239 2.498 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.287 -3.701 3.955 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.005 -4.453 1.589 1.00 0.00 C ATOM 0 H LEU A 27 15.697 0.058 1.705 1.00 0.00 H new ATOM 0 HA LEU A 27 18.567 -0.667 2.304 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.514 -2.145 3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.344 -2.642 1.592 1.00 0.00 H new ATOM 0 HG LEU A 27 19.149 -2.743 2.230 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.115 -4.400 4.076 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.443 -2.839 4.603 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.353 -4.194 4.226 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.833 -5.150 1.714 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.071 -4.948 1.854 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.960 -4.126 0.550 1.00 0.00 H new ATOM 447 N PRO A 28 18.083 0.274 -0.213 1.00 0.00 N ATOM 448 CA PRO A 28 18.288 0.396 -1.670 1.00 0.00 C ATOM 449 C PRO A 28 19.762 0.164 -2.041 1.00 0.00 C ATOM 450 O PRO A 28 20.075 -0.190 -3.163 1.00 0.00 O ATOM 451 CB PRO A 28 17.850 1.831 -1.957 1.00 0.00 C ATOM 452 CG PRO A 28 18.001 2.579 -0.659 1.00 0.00 C ATOM 453 CD PRO A 28 18.252 1.572 0.445 1.00 0.00 C ATOM 0 HA PRO A 28 17.732 -0.340 -2.251 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.465 2.278 -2.738 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.818 1.861 -2.307 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.828 3.286 -0.723 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.102 3.158 -0.448 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.253 1.680 0.864 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.547 1.697 1.267 1.00 0.00 H new ATOM 461 N ASN A 29 20.667 0.349 -1.107 1.00 0.00 N ATOM 462 CA ASN A 29 22.117 0.125 -1.404 1.00 0.00 C ATOM 463 C ASN A 29 22.477 -1.353 -1.206 1.00 0.00 C ATOM 464 O ASN A 29 23.314 -1.890 -1.907 1.00 0.00 O ATOM 465 CB ASN A 29 22.877 1.000 -0.402 1.00 0.00 C ATOM 466 CG ASN A 29 23.069 2.402 -0.985 1.00 0.00 C ATOM 467 OD1 ASN A 29 22.154 3.201 -0.986 1.00 0.00 O ATOM 468 ND2 ASN A 29 24.227 2.739 -1.485 1.00 0.00 N ATOM 0 H ASN A 29 20.463 0.645 -0.153 1.00 0.00 H new ATOM 0 HA ASN A 29 22.367 0.380 -2.434 1.00 0.00 H new ATOM 0 HB2 ASN A 29 22.326 1.058 0.536 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.845 0.554 -0.176 1.00 0.00 H new ATOM 0 HD21 ASN A 29 24.362 3.672 -1.875 1.00 0.00 H new ATOM 0 HD22 ASN A 29 24.997 2.070 -1.485 1.00 0.00 H new ATOM 475 N ARG A 30 21.848 -2.012 -0.253 1.00 0.00 N ATOM 476 CA ARG A 30 22.137 -3.461 0.012 1.00 0.00 C ATOM 477 C ARG A 30 23.613 -3.662 0.410 1.00 0.00 C ATOM 478 O ARG A 30 24.199 -2.731 0.942 1.00 0.00 O ATOM 479 CB ARG A 30 21.809 -4.185 -1.304 1.00 0.00 C ATOM 480 CG ARG A 30 20.870 -5.362 -1.025 1.00 0.00 C ATOM 481 CD ARG A 30 21.561 -6.674 -1.413 1.00 0.00 C ATOM 482 NE ARG A 30 22.475 -6.981 -0.276 1.00 0.00 N ATOM 483 CZ ARG A 30 22.472 -8.169 0.262 1.00 0.00 C ATOM 484 NH1 ARG A 30 21.528 -8.502 1.103 1.00 0.00 N ATOM 485 NH2 ARG A 30 23.415 -9.023 -0.040 1.00 0.00 N ATOM 486 OXT ARG A 30 24.129 -4.748 0.190 1.00 0.00 O ATOM 0 H ARG A 30 21.141 -1.601 0.357 1.00 0.00 H new ATOM 0 HA ARG A 30 21.547 -3.851 0.841 1.00 0.00 H new ATOM 0 HB2 ARG A 30 21.342 -3.493 -2.005 1.00 0.00 H new ATOM 0 HB3 ARG A 30 22.726 -4.542 -1.772 1.00 0.00 H new ATOM 0 HG2 ARG A 30 20.598 -5.381 0.030 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.946 -5.245 -1.591 1.00 0.00 H new ATOM 0 HD2 ARG A 30 20.835 -7.473 -1.562 1.00 0.00 H new ATOM 0 HD3 ARG A 30 22.114 -6.568 -2.346 1.00 0.00 H new ATOM 0 HE ARG A 30 23.103 -6.261 0.081 1.00 0.00 H new ATOM 0 HH11 ARG A 30 20.795 -7.833 1.338 1.00 0.00 H new ATOM 0 HH12 ARG A 30 21.525 -9.431 1.524 1.00 0.00 H new ATOM 0 HH21 ARG A 30 24.151 -8.759 -0.695 1.00 0.00 H new ATOM 0 HH22 ARG A 30 23.415 -9.953 0.380 1.00 0.00 H new TER 500 ARG A 30