USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=9 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 Single : A 1 GLY N :NH3+ -137:sc= 0.0882 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00326 USER MOD Single : A 12 LYS NZ :NH3+ 172:sc= 0.715 (180deg=0.386) USER MOD Single : A 15 ASN : amide:sc= -0.0114 X(o=-0.011,f=-0.13) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0895 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 73:sc= 1.31 USER MOD Single : A 23 ASN : amide:sc= 0.386 K(o=0.39,f=-11!) USER MOD Single : A 24 HIS : no HD1:sc= 0.857 K(o=0.86,f=-3.3!) USER MOD Single : A 25 ASN : amide:sc= 0.332 X(o=0.33,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0157 X(o=-0.016,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0.0325 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.554 K(o=-0.55,f=-0.0027) USER MOD Single : A 32 HIS : no HD1:sc= -1.49 X(o=-1.5,f=-1.7!) USER MOD Single : A 35 SER OG : rot 140:sc= -0.022 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.060 -14.179 -9.665 1.00 0.00 N ATOM 2 CA GLY A 1 -12.330 -13.619 -10.186 1.00 0.00 C ATOM 3 C GLY A 1 -12.118 -12.864 -11.478 1.00 0.00 C ATOM 4 O GLY A 1 -11.084 -13.027 -12.132 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.221 -15.150 -9.330 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.348 -14.188 -10.423 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.720 -13.592 -8.877 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.044 -14.426 -10.349 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.766 -12.952 -9.442 1.00 0.00 H new ATOM 10 N SER A 2 -13.089 -12.035 -11.848 1.00 0.00 N ATOM 11 CA SER A 2 -12.995 -11.239 -13.067 1.00 0.00 C ATOM 12 C SER A 2 -11.796 -10.280 -13.011 1.00 0.00 C ATOM 13 O SER A 2 -10.950 -10.308 -13.907 1.00 0.00 O ATOM 14 CB SER A 2 -14.302 -10.479 -13.311 1.00 0.00 C ATOM 15 OG SER A 2 -15.420 -11.296 -13.006 1.00 0.00 O ATOM 0 H SER A 2 -13.951 -11.897 -11.320 1.00 0.00 H new ATOM 0 HA SER A 2 -12.833 -11.916 -13.906 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.325 -9.578 -12.697 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.353 -10.157 -14.351 1.00 0.00 H new ATOM 0 HG SER A 2 -16.246 -10.793 -13.166 1.00 0.00 H new ATOM 21 N PRO A 3 -11.689 -9.422 -11.971 1.00 0.00 N ATOM 22 CA PRO A 3 -10.499 -8.600 -11.767 1.00 0.00 C ATOM 23 C PRO A 3 -9.352 -9.447 -11.230 1.00 0.00 C ATOM 24 O PRO A 3 -9.481 -10.064 -10.170 1.00 0.00 O ATOM 25 CB PRO A 3 -10.932 -7.556 -10.721 1.00 0.00 C ATOM 26 CG PRO A 3 -12.401 -7.747 -10.536 1.00 0.00 C ATOM 27 CD PRO A 3 -12.691 -9.165 -10.927 1.00 0.00 C ATOM 0 HA PRO A 3 -10.144 -8.144 -12.691 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.398 -7.700 -9.782 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.710 -6.545 -11.063 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.690 -7.561 -9.502 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.965 -7.049 -11.155 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.583 -9.848 -10.084 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -13.707 -9.282 -11.303 1.00 0.00 H new ATOM 35 N PRO A 4 -8.229 -9.516 -11.965 1.00 0.00 N ATOM 36 CA PRO A 4 -7.071 -10.327 -11.576 1.00 0.00 C ATOM 37 C PRO A 4 -6.474 -9.896 -10.244 1.00 0.00 C ATOM 38 O PRO A 4 -5.716 -8.925 -10.164 1.00 0.00 O ATOM 39 CB PRO A 4 -6.066 -10.109 -12.706 1.00 0.00 C ATOM 40 CG PRO A 4 -6.872 -9.603 -13.850 1.00 0.00 C ATOM 41 CD PRO A 4 -8.003 -8.823 -13.240 1.00 0.00 C ATOM 0 HA PRO A 4 -7.349 -11.372 -11.438 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.298 -9.392 -12.417 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.555 -11.037 -12.964 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.270 -8.972 -14.504 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.248 -10.426 -14.458 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.737 -7.777 -13.090 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.891 -8.839 -13.871 1.00 0.00 H new ATOM 49 N LEU A 5 -6.820 -10.638 -9.209 1.00 0.00 N ATOM 50 CA LEU A 5 -6.385 -10.341 -7.859 1.00 0.00 C ATOM 51 C LEU A 5 -6.293 -11.627 -7.043 1.00 0.00 C ATOM 52 O LEU A 5 -7.281 -12.355 -6.911 1.00 0.00 O ATOM 53 CB LEU A 5 -7.374 -9.375 -7.202 1.00 0.00 C ATOM 54 CG LEU A 5 -6.753 -8.332 -6.273 1.00 0.00 C ATOM 55 CD1 LEU A 5 -5.658 -7.561 -6.989 1.00 0.00 C ATOM 56 CD2 LEU A 5 -7.820 -7.380 -5.755 1.00 0.00 C ATOM 0 H LEU A 5 -7.412 -11.465 -9.282 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.399 -9.877 -7.895 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.924 -8.856 -7.987 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.100 -9.956 -6.634 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.308 -8.851 -5.424 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.229 -6.824 -6.311 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.880 -8.251 -7.314 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.078 -7.054 -7.857 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.361 -6.644 -5.095 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.292 -6.870 -6.595 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.573 -7.943 -5.203 1.00 0.00 H new ATOM 68 N PRO A 6 -5.100 -11.945 -6.519 1.00 0.00 N ATOM 69 CA PRO A 6 -4.896 -13.119 -5.662 1.00 0.00 C ATOM 70 C PRO A 6 -5.729 -13.042 -4.381 1.00 0.00 C ATOM 71 O PRO A 6 -6.034 -11.948 -3.894 1.00 0.00 O ATOM 72 CB PRO A 6 -3.393 -13.085 -5.346 1.00 0.00 C ATOM 73 CG PRO A 6 -2.798 -12.216 -6.401 1.00 0.00 C ATOM 74 CD PRO A 6 -3.851 -11.198 -6.729 1.00 0.00 C ATOM 0 HA PRO A 6 -5.208 -14.043 -6.148 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.208 -12.681 -4.351 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.962 -14.086 -5.369 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.887 -11.736 -6.045 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.528 -12.798 -7.282 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.787 -10.325 -6.079 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.762 -10.839 -7.754 1.00 0.00 H new ATOM 82 N PRO A 7 -6.105 -14.205 -3.824 1.00 0.00 N ATOM 83 CA PRO A 7 -7.026 -14.288 -2.681 1.00 0.00 C ATOM 84 C PRO A 7 -6.525 -13.563 -1.434 1.00 0.00 C ATOM 85 O PRO A 7 -5.571 -13.999 -0.779 1.00 0.00 O ATOM 86 CB PRO A 7 -7.133 -15.794 -2.407 1.00 0.00 C ATOM 87 CG PRO A 7 -6.693 -16.450 -3.669 1.00 0.00 C ATOM 88 CD PRO A 7 -5.661 -15.538 -4.263 1.00 0.00 C ATOM 0 HA PRO A 7 -7.975 -13.805 -2.915 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.501 -16.088 -1.569 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.154 -16.077 -2.151 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.276 -17.437 -3.472 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.532 -16.589 -4.351 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.660 -15.770 -3.899 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.631 -15.616 -5.350 1.00 0.00 H new ATOM 96 N GLY A 8 -7.185 -12.461 -1.105 1.00 0.00 N ATOM 97 CA GLY A 8 -6.845 -11.721 0.089 1.00 0.00 C ATOM 98 C GLY A 8 -6.586 -10.262 -0.194 1.00 0.00 C ATOM 99 O GLY A 8 -6.749 -9.420 0.685 1.00 0.00 O ATOM 0 H GLY A 8 -7.953 -12.067 -1.648 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.656 -11.810 0.812 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.960 -12.162 0.547 1.00 0.00 H new ATOM 103 N TRP A 9 -6.196 -9.956 -1.419 1.00 0.00 N ATOM 104 CA TRP A 9 -5.822 -8.596 -1.778 1.00 0.00 C ATOM 105 C TRP A 9 -7.040 -7.675 -1.810 1.00 0.00 C ATOM 106 O TRP A 9 -8.031 -7.955 -2.487 1.00 0.00 O ATOM 107 CB TRP A 9 -5.119 -8.588 -3.131 1.00 0.00 C ATOM 108 CG TRP A 9 -3.705 -9.068 -3.062 1.00 0.00 C ATOM 109 CD1 TRP A 9 -3.240 -10.307 -3.385 1.00 0.00 C ATOM 110 CD2 TRP A 9 -2.574 -8.315 -2.628 1.00 0.00 C ATOM 111 NE1 TRP A 9 -1.879 -10.362 -3.197 1.00 0.00 N ATOM 112 CE2 TRP A 9 -1.447 -9.148 -2.728 1.00 0.00 C ATOM 113 CE3 TRP A 9 -2.408 -7.013 -2.174 1.00 0.00 C ATOM 114 CZ2 TRP A 9 -0.167 -8.713 -2.383 1.00 0.00 C ATOM 115 CZ3 TRP A 9 -1.144 -6.583 -1.831 1.00 0.00 C ATOM 116 CH2 TRP A 9 -0.036 -7.428 -1.938 1.00 0.00 C ATOM 0 H TRP A 9 -6.130 -10.629 -2.183 1.00 0.00 H new ATOM 0 HA TRP A 9 -5.139 -8.220 -1.016 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -5.676 -9.216 -3.826 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -5.133 -7.576 -3.535 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.850 -11.126 -3.737 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.287 -11.173 -3.377 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -3.255 -6.348 -2.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.688 -9.368 -2.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -1.007 -5.573 -1.473 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.941 -7.059 -1.664 1.00 0.00 H new ATOM 127 N GLU A 10 -6.959 -6.585 -1.062 1.00 0.00 N ATOM 128 CA GLU A 10 -8.038 -5.615 -0.986 1.00 0.00 C ATOM 129 C GLU A 10 -7.575 -4.272 -1.542 1.00 0.00 C ATOM 130 O GLU A 10 -6.404 -3.923 -1.428 1.00 0.00 O ATOM 131 CB GLU A 10 -8.486 -5.468 0.467 1.00 0.00 C ATOM 132 CG GLU A 10 -9.879 -4.893 0.624 1.00 0.00 C ATOM 133 CD GLU A 10 -10.019 -4.049 1.872 1.00 0.00 C ATOM 134 OE1 GLU A 10 -9.219 -4.235 2.813 1.00 0.00 O ATOM 135 OE2 GLU A 10 -10.925 -3.193 1.914 1.00 0.00 O ATOM 0 H GLU A 10 -6.146 -6.350 -0.493 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.881 -5.961 -1.584 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.450 -6.445 0.949 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.778 -4.828 0.992 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.119 -4.287 -0.250 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.603 -5.707 0.656 1.00 0.00 H new ATOM 142 N GLU A 11 -8.486 -3.527 -2.147 1.00 0.00 N ATOM 143 CA GLU A 11 -8.139 -2.243 -2.740 1.00 0.00 C ATOM 144 C GLU A 11 -8.373 -1.105 -1.750 1.00 0.00 C ATOM 145 O GLU A 11 -9.491 -0.904 -1.271 1.00 0.00 O ATOM 146 CB GLU A 11 -8.957 -2.013 -4.009 1.00 0.00 C ATOM 147 CG GLU A 11 -8.345 -0.990 -4.945 1.00 0.00 C ATOM 148 CD GLU A 11 -9.221 -0.713 -6.147 1.00 0.00 C ATOM 149 OE1 GLU A 11 -10.357 -0.227 -5.963 1.00 0.00 O ATOM 150 OE2 GLU A 11 -8.775 -0.974 -7.285 1.00 0.00 O ATOM 0 H GLU A 11 -9.468 -3.787 -2.241 1.00 0.00 H new ATOM 0 HA GLU A 11 -7.080 -2.259 -2.997 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.065 -2.960 -4.539 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.959 -1.686 -3.732 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -8.174 -0.061 -4.402 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.372 -1.346 -5.282 1.00 0.00 H new ATOM 157 N LYS A 12 -7.313 -0.378 -1.440 1.00 0.00 N ATOM 158 CA LYS A 12 -7.384 0.721 -0.489 1.00 0.00 C ATOM 159 C LYS A 12 -6.667 1.952 -1.026 1.00 0.00 C ATOM 160 O LYS A 12 -5.630 1.837 -1.668 1.00 0.00 O ATOM 161 CB LYS A 12 -6.753 0.306 0.839 1.00 0.00 C ATOM 162 CG LYS A 12 -7.705 0.369 2.013 1.00 0.00 C ATOM 163 CD LYS A 12 -7.713 -0.937 2.787 1.00 0.00 C ATOM 164 CE LYS A 12 -8.890 -1.015 3.741 1.00 0.00 C ATOM 165 NZ LYS A 12 -10.187 -0.907 3.027 1.00 0.00 N ATOM 0 H LYS A 12 -6.385 -0.530 -1.836 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.435 0.967 -0.335 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.371 -0.711 0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.898 0.951 1.042 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.416 1.185 2.675 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.711 0.589 1.657 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.754 -1.774 2.089 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.783 -1.034 3.347 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.853 -1.958 4.287 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.814 -0.216 4.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.965 -1.099 3.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.291 0.053 2.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.215 -1.598 2.251 1.00 0.00 H new ATOM 179 N VAL A 13 -7.213 3.124 -0.775 1.00 0.00 N ATOM 180 CA VAL A 13 -6.506 4.358 -1.079 1.00 0.00 C ATOM 181 C VAL A 13 -5.978 4.968 0.217 1.00 0.00 C ATOM 182 O VAL A 13 -6.654 4.936 1.249 1.00 0.00 O ATOM 183 CB VAL A 13 -7.403 5.364 -1.853 1.00 0.00 C ATOM 184 CG1 VAL A 13 -7.367 6.755 -1.245 1.00 0.00 C ATOM 185 CG2 VAL A 13 -6.982 5.434 -3.310 1.00 0.00 C ATOM 0 H VAL A 13 -8.138 3.252 -0.364 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.666 4.126 -1.734 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.427 4.997 -1.782 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.009 7.421 -1.821 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.721 6.711 -0.215 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.345 7.133 -1.262 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.619 6.142 -3.839 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.944 5.762 -3.374 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.080 4.448 -3.765 1.00 0.00 H new ATOM 195 N ASP A 14 -4.761 5.489 0.169 1.00 0.00 N ATOM 196 CA ASP A 14 -4.127 6.060 1.351 1.00 0.00 C ATOM 197 C ASP A 14 -4.474 7.545 1.499 1.00 0.00 C ATOM 198 O ASP A 14 -5.325 8.070 0.777 1.00 0.00 O ATOM 199 CB ASP A 14 -2.607 5.867 1.275 1.00 0.00 C ATOM 200 CG ASP A 14 -1.907 7.011 0.572 1.00 0.00 C ATOM 201 OD1 ASP A 14 -2.287 7.332 -0.571 1.00 0.00 O ATOM 202 OD2 ASP A 14 -1.001 7.616 1.178 1.00 0.00 O ATOM 0 H ASP A 14 -4.191 5.529 -0.676 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.506 5.540 2.231 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.207 5.767 2.284 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.389 4.936 0.751 1.00 0.00 H new ATOM 207 N ASN A 15 -3.808 8.215 2.434 1.00 0.00 N ATOM 208 CA ASN A 15 -4.056 9.629 2.699 1.00 0.00 C ATOM 209 C ASN A 15 -3.558 10.521 1.557 1.00 0.00 C ATOM 210 O ASN A 15 -4.083 11.618 1.346 1.00 0.00 O ATOM 211 CB ASN A 15 -3.398 10.045 4.023 1.00 0.00 C ATOM 212 CG ASN A 15 -1.965 10.527 3.861 1.00 0.00 C ATOM 213 OD1 ASN A 15 -1.714 11.716 3.660 1.00 0.00 O ATOM 214 ND2 ASN A 15 -1.013 9.607 3.958 1.00 0.00 N ATOM 0 H ASN A 15 -3.088 7.799 3.024 1.00 0.00 H new ATOM 0 HA ASN A 15 -5.135 9.764 2.775 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.990 10.837 4.481 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.413 9.198 4.709 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.033 9.875 3.866 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.261 8.632 4.125 1.00 0.00 H new ATOM 221 N LEU A 16 -2.555 10.054 0.823 1.00 0.00 N ATOM 222 CA LEU A 16 -1.987 10.832 -0.270 1.00 0.00 C ATOM 223 C LEU A 16 -2.818 10.678 -1.539 1.00 0.00 C ATOM 224 O LEU A 16 -2.774 11.527 -2.431 1.00 0.00 O ATOM 225 CB LEU A 16 -0.542 10.406 -0.537 1.00 0.00 C ATOM 226 CG LEU A 16 0.503 11.062 0.365 1.00 0.00 C ATOM 227 CD1 LEU A 16 1.798 10.272 0.341 1.00 0.00 C ATOM 228 CD2 LEU A 16 0.747 12.500 -0.066 1.00 0.00 C ATOM 0 H LEU A 16 -2.119 9.143 0.965 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.998 11.881 0.025 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.471 9.324 -0.422 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.298 10.633 -1.575 1.00 0.00 H new ATOM 0 HG LEU A 16 0.124 11.067 1.387 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.530 10.754 0.989 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.612 9.258 0.695 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.183 10.236 -0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.494 12.954 0.586 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.106 12.515 -1.095 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.184 13.063 0.002 1.00 0.00 H new ATOM 240 N GLY A 17 -3.569 9.590 -1.622 1.00 0.00 N ATOM 241 CA GLY A 17 -4.413 9.357 -2.774 1.00 0.00 C ATOM 242 C GLY A 17 -3.816 8.329 -3.705 1.00 0.00 C ATOM 243 O GLY A 17 -4.055 8.353 -4.914 1.00 0.00 O ATOM 0 H GLY A 17 -3.608 8.862 -0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.396 9.021 -2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.561 10.293 -3.312 1.00 0.00 H new ATOM 247 N ARG A 18 -3.030 7.427 -3.141 1.00 0.00 N ATOM 248 CA ARG A 18 -2.402 6.370 -3.914 1.00 0.00 C ATOM 249 C ARG A 18 -3.180 5.080 -3.727 1.00 0.00 C ATOM 250 O ARG A 18 -3.239 4.539 -2.622 1.00 0.00 O ATOM 251 CB ARG A 18 -0.937 6.175 -3.488 1.00 0.00 C ATOM 252 CG ARG A 18 -0.247 7.463 -3.074 1.00 0.00 C ATOM 253 CD ARG A 18 0.976 7.193 -2.215 1.00 0.00 C ATOM 254 NE ARG A 18 2.118 8.008 -2.617 1.00 0.00 N ATOM 255 CZ ARG A 18 3.382 7.724 -2.309 1.00 0.00 C ATOM 256 NH1 ARG A 18 3.669 6.641 -1.594 1.00 0.00 N ATOM 257 NH2 ARG A 18 4.359 8.519 -2.717 1.00 0.00 N ATOM 0 H ARG A 18 -2.811 7.407 -2.145 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.411 6.651 -4.967 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.900 5.470 -2.658 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.384 5.726 -4.313 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.048 8.020 -3.963 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.948 8.091 -2.523 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.737 7.394 -1.171 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.241 6.138 -2.284 1.00 0.00 H new ATOM 0 HE ARG A 18 1.937 8.847 -3.168 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.920 6.024 -1.279 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.638 6.427 -1.360 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.144 9.350 -3.268 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.327 8.300 -2.480 1.00 0.00 H new ATOM 271 N THR A 19 -3.813 4.616 -4.792 1.00 0.00 N ATOM 272 CA THR A 19 -4.565 3.378 -4.740 1.00 0.00 C ATOM 273 C THR A 19 -3.626 2.192 -4.566 1.00 0.00 C ATOM 274 O THR A 19 -2.907 1.815 -5.496 1.00 0.00 O ATOM 275 CB THR A 19 -5.394 3.176 -6.021 1.00 0.00 C ATOM 276 OG1 THR A 19 -5.425 4.391 -6.786 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.812 2.738 -5.688 1.00 0.00 C ATOM 0 H THR A 19 -3.820 5.079 -5.701 1.00 0.00 H new ATOM 0 HA THR A 19 -5.240 3.441 -3.887 1.00 0.00 H new ATOM 0 HB THR A 19 -4.921 2.391 -6.611 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.953 4.252 -7.600 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.377 2.602 -6.610 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.783 1.797 -5.139 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.294 3.500 -5.076 1.00 0.00 H new ATOM 285 N TYR A 20 -3.619 1.619 -3.379 1.00 0.00 N ATOM 286 CA TYR A 20 -2.783 0.476 -3.109 1.00 0.00 C ATOM 287 C TYR A 20 -3.625 -0.748 -2.831 1.00 0.00 C ATOM 288 O TYR A 20 -4.844 -0.667 -2.672 1.00 0.00 O ATOM 289 CB TYR A 20 -1.820 0.748 -1.946 1.00 0.00 C ATOM 290 CG TYR A 20 -2.460 0.865 -0.575 1.00 0.00 C ATOM 291 CD1 TYR A 20 -2.908 2.090 -0.089 1.00 0.00 C ATOM 292 CD2 TYR A 20 -2.586 -0.247 0.247 1.00 0.00 C ATOM 293 CE1 TYR A 20 -3.467 2.197 1.170 1.00 0.00 C ATOM 294 CE2 TYR A 20 -3.139 -0.144 1.508 1.00 0.00 C ATOM 295 CZ TYR A 20 -3.578 1.079 1.965 1.00 0.00 C ATOM 296 OH TYR A 20 -4.127 1.182 3.224 1.00 0.00 O ATOM 0 H TYR A 20 -4.184 1.929 -2.589 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.182 0.287 -3.999 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.082 -0.053 -1.915 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.280 1.671 -2.154 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.817 2.972 -0.706 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.246 -1.209 -0.106 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.815 3.154 1.529 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.227 -1.020 2.134 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.132 0.300 3.652 1.00 0.00 H new ATOM 306 N TYR A 21 -2.968 -1.880 -2.785 1.00 0.00 N ATOM 307 CA TYR A 21 -3.639 -3.120 -2.501 1.00 0.00 C ATOM 308 C TYR A 21 -3.069 -3.710 -1.229 1.00 0.00 C ATOM 309 O TYR A 21 -1.851 -3.773 -1.052 1.00 0.00 O ATOM 310 CB TYR A 21 -3.508 -4.087 -3.681 1.00 0.00 C ATOM 311 CG TYR A 21 -4.347 -3.677 -4.872 1.00 0.00 C ATOM 312 CD1 TYR A 21 -5.675 -4.072 -4.971 1.00 0.00 C ATOM 313 CD2 TYR A 21 -3.823 -2.878 -5.886 1.00 0.00 C ATOM 314 CE1 TYR A 21 -6.458 -3.684 -6.041 1.00 0.00 C ATOM 315 CE2 TYR A 21 -4.604 -2.490 -6.961 1.00 0.00 C ATOM 316 CZ TYR A 21 -5.920 -2.893 -7.031 1.00 0.00 C ATOM 317 OH TYR A 21 -6.705 -2.498 -8.093 1.00 0.00 O ATOM 0 H TYR A 21 -1.964 -1.966 -2.942 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.704 -2.938 -2.355 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.462 -4.146 -3.982 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.804 -5.086 -3.361 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.103 -4.693 -4.198 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.793 -2.557 -5.833 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -7.489 -4.000 -6.101 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.184 -1.874 -7.742 1.00 0.00 H new ATOM 0 HH TYR A 21 -7.338 -1.812 -7.795 1.00 0.00 H new ATOM 327 N VAL A 22 -3.956 -4.096 -0.337 1.00 0.00 N ATOM 328 CA VAL A 22 -3.568 -4.645 0.943 1.00 0.00 C ATOM 329 C VAL A 22 -4.012 -6.095 1.045 1.00 0.00 C ATOM 330 O VAL A 22 -5.202 -6.400 1.020 1.00 0.00 O ATOM 331 CB VAL A 22 -4.149 -3.822 2.118 1.00 0.00 C ATOM 332 CG1 VAL A 22 -5.642 -3.577 1.944 1.00 0.00 C ATOM 333 CG2 VAL A 22 -3.866 -4.500 3.453 1.00 0.00 C ATOM 0 H VAL A 22 -4.964 -4.038 -0.479 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.481 -4.596 1.012 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.651 -2.853 2.115 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.016 -2.996 2.787 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.815 -3.027 1.019 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.165 -4.532 1.901 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.285 -3.901 4.261 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.321 -5.490 3.462 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.789 -4.594 3.592 1.00 0.00 H new ATOM 343 N ASN A 23 -3.048 -6.989 1.120 1.00 0.00 N ATOM 344 CA ASN A 23 -3.347 -8.401 1.255 1.00 0.00 C ATOM 345 C ASN A 23 -3.959 -8.673 2.622 1.00 0.00 C ATOM 346 O ASN A 23 -3.527 -8.117 3.620 1.00 0.00 O ATOM 347 CB ASN A 23 -2.082 -9.240 1.073 1.00 0.00 C ATOM 348 CG ASN A 23 -2.384 -10.660 0.635 1.00 0.00 C ATOM 349 OD1 ASN A 23 -3.470 -11.181 0.881 1.00 0.00 O ATOM 350 ND2 ASN A 23 -1.417 -11.301 0.000 1.00 0.00 N ATOM 0 H ASN A 23 -2.053 -6.765 1.090 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.061 -8.680 0.480 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.438 -8.764 0.333 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.527 -9.263 2.011 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.558 -12.264 -0.305 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.530 -10.832 -0.185 1.00 0.00 H new ATOM 357 N HIS A 24 -4.976 -9.503 2.665 1.00 0.00 N ATOM 358 CA HIS A 24 -5.579 -9.882 3.931 1.00 0.00 C ATOM 359 C HIS A 24 -5.014 -11.212 4.392 1.00 0.00 C ATOM 360 O HIS A 24 -5.303 -11.679 5.491 1.00 0.00 O ATOM 361 CB HIS A 24 -7.101 -9.962 3.805 1.00 0.00 C ATOM 362 CG HIS A 24 -7.787 -8.634 3.936 1.00 0.00 C ATOM 363 ND1 HIS A 24 -9.080 -8.500 4.382 1.00 0.00 N ATOM 364 CD2 HIS A 24 -7.354 -7.380 3.663 1.00 0.00 C ATOM 365 CE1 HIS A 24 -9.418 -7.225 4.374 1.00 0.00 C ATOM 366 NE2 HIS A 24 -8.391 -6.518 3.942 1.00 0.00 N ATOM 0 H HIS A 24 -5.405 -9.929 1.844 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.342 -9.119 4.673 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.354 -10.398 2.839 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.485 -10.637 4.570 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.376 -7.107 3.295 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.376 -6.826 4.672 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.369 -5.504 3.833 1.00 0.00 H new ATOM 375 N ASN A 25 -4.203 -11.821 3.536 1.00 0.00 N ATOM 376 CA ASN A 25 -3.560 -13.085 3.861 1.00 0.00 C ATOM 377 C ASN A 25 -2.269 -12.847 4.638 1.00 0.00 C ATOM 378 O ASN A 25 -2.107 -13.344 5.749 1.00 0.00 O ATOM 379 CB ASN A 25 -3.272 -13.881 2.587 1.00 0.00 C ATOM 380 CG ASN A 25 -3.852 -15.282 2.636 1.00 0.00 C ATOM 381 OD1 ASN A 25 -3.480 -16.086 3.489 1.00 0.00 O ATOM 382 ND2 ASN A 25 -4.758 -15.584 1.718 1.00 0.00 N ATOM 0 H ASN A 25 -3.976 -11.458 2.610 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.239 -13.663 4.488 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.684 -13.350 1.729 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.194 -13.942 2.436 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.176 -16.514 1.700 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.038 -14.886 1.029 1.00 0.00 H new ATOM 389 N ASN A 26 -1.349 -12.087 4.053 1.00 0.00 N ATOM 390 CA ASN A 26 -0.085 -11.778 4.721 1.00 0.00 C ATOM 391 C ASN A 26 0.024 -10.287 5.038 1.00 0.00 C ATOM 392 O ASN A 26 1.012 -9.837 5.615 1.00 0.00 O ATOM 393 CB ASN A 26 1.097 -12.222 3.861 1.00 0.00 C ATOM 394 CG ASN A 26 2.247 -12.750 4.695 1.00 0.00 C ATOM 395 OD1 ASN A 26 3.316 -12.140 4.766 1.00 0.00 O ATOM 396 ND2 ASN A 26 2.038 -13.889 5.332 1.00 0.00 N ATOM 0 H ASN A 26 -1.451 -11.675 3.125 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.063 -12.327 5.662 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.769 -12.996 3.167 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.443 -11.381 3.260 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.776 -14.294 5.908 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.139 -14.363 5.247 1.00 0.00 H new ATOM 403 N ARG A 27 -1.004 -9.538 4.653 1.00 0.00 N ATOM 404 CA ARG A 27 -1.094 -8.097 4.918 1.00 0.00 C ATOM 405 C ARG A 27 0.087 -7.312 4.347 1.00 0.00 C ATOM 406 O ARG A 27 0.751 -6.550 5.050 1.00 0.00 O ATOM 407 CB ARG A 27 -1.270 -7.831 6.413 1.00 0.00 C ATOM 408 CG ARG A 27 -2.575 -8.385 6.963 1.00 0.00 C ATOM 409 CD ARG A 27 -2.449 -8.777 8.425 1.00 0.00 C ATOM 410 NE ARG A 27 -1.841 -10.101 8.592 1.00 0.00 N ATOM 411 CZ ARG A 27 -2.521 -11.248 8.572 1.00 0.00 C ATOM 412 NH1 ARG A 27 -3.836 -11.246 8.383 1.00 0.00 N ATOM 413 NH2 ARG A 27 -1.881 -12.398 8.742 1.00 0.00 N ATOM 0 H ARG A 27 -1.806 -9.911 4.145 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.979 -7.735 4.396 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.435 -8.274 6.956 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.233 -6.757 6.593 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.362 -7.639 6.853 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.876 -9.254 6.378 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.847 -8.034 8.948 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.436 -8.771 8.888 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.832 -10.148 8.733 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.331 -10.364 8.252 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.351 -12.127 8.369 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.871 -12.403 8.888 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.399 -13.277 8.727 1.00 0.00 H new ATOM 427 N SER A 28 0.334 -7.508 3.062 1.00 0.00 N ATOM 428 CA SER A 28 1.295 -6.707 2.328 1.00 0.00 C ATOM 429 C SER A 28 0.584 -5.488 1.733 1.00 0.00 C ATOM 430 O SER A 28 -0.567 -5.593 1.303 1.00 0.00 O ATOM 431 CB SER A 28 1.922 -7.559 1.225 1.00 0.00 C ATOM 432 OG SER A 28 1.647 -8.938 1.442 1.00 0.00 O ATOM 0 H SER A 28 -0.126 -8.225 2.501 1.00 0.00 H new ATOM 0 HA SER A 28 2.085 -6.361 2.994 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.531 -7.253 0.255 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.000 -7.397 1.200 1.00 0.00 H new ATOM 0 HG SER A 28 2.054 -9.469 0.726 1.00 0.00 H new ATOM 438 N THR A 29 1.254 -4.343 1.711 1.00 0.00 N ATOM 439 CA THR A 29 0.626 -3.099 1.273 1.00 0.00 C ATOM 440 C THR A 29 1.402 -2.456 0.122 1.00 0.00 C ATOM 441 O THR A 29 2.171 -1.517 0.328 1.00 0.00 O ATOM 442 CB THR A 29 0.528 -2.099 2.444 1.00 0.00 C ATOM 443 OG1 THR A 29 1.591 -2.335 3.379 1.00 0.00 O ATOM 444 CG2 THR A 29 -0.807 -2.231 3.155 1.00 0.00 C ATOM 0 H THR A 29 2.230 -4.248 1.990 1.00 0.00 H new ATOM 0 HA THR A 29 -0.375 -3.347 0.922 1.00 0.00 H new ATOM 0 HB THR A 29 0.612 -1.090 2.039 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.524 -1.696 4.119 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.854 -1.516 3.977 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.615 -2.029 2.452 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.912 -3.243 3.547 1.00 0.00 H new ATOM 452 N GLN A 30 1.216 -2.970 -1.086 1.00 0.00 N ATOM 453 CA GLN A 30 1.911 -2.430 -2.253 1.00 0.00 C ATOM 454 C GLN A 30 0.966 -1.615 -3.133 1.00 0.00 C ATOM 455 O GLN A 30 -0.173 -2.015 -3.372 1.00 0.00 O ATOM 456 CB GLN A 30 2.550 -3.555 -3.072 1.00 0.00 C ATOM 457 CG GLN A 30 1.559 -4.588 -3.573 1.00 0.00 C ATOM 458 CD GLN A 30 2.230 -5.824 -4.135 1.00 0.00 C ATOM 459 OE1 GLN A 30 2.936 -6.540 -3.428 1.00 0.00 O ATOM 460 NE2 GLN A 30 2.019 -6.074 -5.415 1.00 0.00 N ATOM 0 H GLN A 30 0.595 -3.754 -1.286 1.00 0.00 H new ATOM 0 HA GLN A 30 2.697 -1.768 -1.890 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.070 -3.120 -3.926 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.303 -4.054 -2.461 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.900 -4.879 -2.755 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.932 -4.139 -4.343 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.426 -5.453 -5.965 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.450 -6.888 -5.853 1.00 0.00 H new ATOM 469 N TRP A 31 1.444 -0.478 -3.626 1.00 0.00 N ATOM 470 CA TRP A 31 0.654 0.349 -4.533 1.00 0.00 C ATOM 471 C TRP A 31 1.055 0.117 -5.982 1.00 0.00 C ATOM 472 O TRP A 31 0.802 0.958 -6.843 1.00 0.00 O ATOM 473 CB TRP A 31 0.756 1.858 -4.230 1.00 0.00 C ATOM 474 CG TRP A 31 1.643 2.256 -3.087 1.00 0.00 C ATOM 475 CD1 TRP A 31 2.969 1.989 -2.933 1.00 0.00 C ATOM 476 CD2 TRP A 31 1.260 3.045 -1.957 1.00 0.00 C ATOM 477 NE1 TRP A 31 3.428 2.538 -1.760 1.00 0.00 N ATOM 478 CE2 TRP A 31 2.396 3.193 -1.144 1.00 0.00 C ATOM 479 CE3 TRP A 31 0.058 3.630 -1.549 1.00 0.00 C ATOM 480 CZ2 TRP A 31 2.367 3.909 0.049 1.00 0.00 C ATOM 481 CZ3 TRP A 31 0.032 4.340 -0.368 1.00 0.00 C ATOM 482 CH2 TRP A 31 1.176 4.473 0.421 1.00 0.00 C ATOM 0 H TRP A 31 2.371 -0.108 -3.415 1.00 0.00 H new ATOM 0 HA TRP A 31 -0.379 0.041 -4.373 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.111 2.362 -5.129 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.247 2.234 -4.029 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.572 1.428 -3.631 1.00 0.00 H new ATOM 0 HE1 TRP A 31 4.382 2.469 -1.406 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.834 3.528 -2.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 3.252 4.016 0.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -0.890 4.802 -0.047 1.00 0.00 H new ATOM 0 HH2 TRP A 31 1.121 5.032 1.343 1.00 0.00 H new ATOM 493 N HIS A 32 1.679 -1.015 -6.268 1.00 0.00 N ATOM 494 CA HIS A 32 2.051 -1.309 -7.647 1.00 0.00 C ATOM 495 C HIS A 32 1.178 -2.416 -8.197 1.00 0.00 C ATOM 496 O HIS A 32 1.419 -2.915 -9.296 1.00 0.00 O ATOM 497 CB HIS A 32 3.541 -1.669 -7.815 1.00 0.00 C ATOM 498 CG HIS A 32 4.234 -2.182 -6.591 1.00 0.00 C ATOM 499 ND1 HIS A 32 4.525 -3.512 -6.387 1.00 0.00 N ATOM 500 CD2 HIS A 32 4.725 -1.525 -5.518 1.00 0.00 C ATOM 501 CE1 HIS A 32 5.164 -3.649 -5.241 1.00 0.00 C ATOM 502 NE2 HIS A 32 5.303 -2.456 -4.692 1.00 0.00 N ATOM 0 H HIS A 32 1.934 -1.729 -5.586 1.00 0.00 H new ATOM 0 HA HIS A 32 1.890 -0.393 -8.215 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.626 -2.421 -8.599 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.071 -0.783 -8.164 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.672 -0.461 -5.342 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.515 -4.581 -4.822 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.763 -2.259 -3.803 1.00 0.00 H new ATOM 511 N ARG A 33 0.150 -2.776 -7.419 1.00 0.00 N ATOM 512 CA ARG A 33 -0.808 -3.811 -7.804 1.00 0.00 C ATOM 513 C ARG A 33 -0.151 -5.194 -7.801 1.00 0.00 C ATOM 514 O ARG A 33 1.000 -5.350 -8.195 1.00 0.00 O ATOM 515 CB ARG A 33 -1.401 -3.488 -9.181 1.00 0.00 C ATOM 516 CG ARG A 33 -2.761 -4.110 -9.441 1.00 0.00 C ATOM 517 CD ARG A 33 -3.437 -3.456 -10.636 1.00 0.00 C ATOM 518 NE ARG A 33 -4.396 -4.346 -11.293 1.00 0.00 N ATOM 519 CZ ARG A 33 -4.163 -4.990 -12.437 1.00 0.00 C ATOM 520 NH1 ARG A 33 -2.973 -4.905 -13.026 1.00 0.00 N ATOM 521 NH2 ARG A 33 -5.117 -5.738 -12.977 1.00 0.00 N ATOM 0 H ARG A 33 -0.038 -2.357 -6.508 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.615 -3.829 -7.072 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.485 -2.406 -9.282 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.707 -3.827 -9.950 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.648 -5.179 -9.622 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.390 -4.001 -8.558 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.950 -2.552 -10.309 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.678 -3.149 -11.356 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.303 -4.482 -10.846 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.233 -4.345 -12.602 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.801 -5.400 -13.901 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.024 -5.818 -12.517 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.943 -6.233 -13.852 1.00 0.00 H new ATOM 535 N PRO A 34 -0.858 -6.218 -7.319 1.00 0.00 N ATOM 536 CA PRO A 34 -0.357 -7.582 -7.325 1.00 0.00 C ATOM 537 C PRO A 34 -0.626 -8.263 -8.660 1.00 0.00 C ATOM 538 O PRO A 34 -1.453 -9.172 -8.763 1.00 0.00 O ATOM 539 CB PRO A 34 -1.131 -8.262 -6.192 1.00 0.00 C ATOM 540 CG PRO A 34 -2.241 -7.326 -5.806 1.00 0.00 C ATOM 541 CD PRO A 34 -2.195 -6.141 -6.733 1.00 0.00 C ATOM 0 HA PRO A 34 0.723 -7.632 -7.185 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.530 -9.222 -6.518 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.478 -8.460 -5.342 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -3.205 -7.829 -5.878 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.126 -7.005 -4.771 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.971 -6.198 -7.496 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.344 -5.205 -6.195 1.00 0.00 H new ATOM 549 N SER A 35 0.068 -7.798 -9.682 1.00 0.00 N ATOM 550 CA SER A 35 -0.133 -8.296 -11.031 1.00 0.00 C ATOM 551 C SER A 35 1.193 -8.658 -11.676 1.00 0.00 C ATOM 552 O SER A 35 2.246 -8.195 -11.240 1.00 0.00 O ATOM 553 CB SER A 35 -0.841 -7.230 -11.865 1.00 0.00 C ATOM 554 OG SER A 35 -0.609 -5.935 -11.329 1.00 0.00 O ATOM 0 H SER A 35 0.780 -7.072 -9.603 1.00 0.00 H new ATOM 0 HA SER A 35 -0.747 -9.195 -10.984 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.485 -7.272 -12.895 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.912 -7.432 -11.889 1.00 0.00 H new ATOM 0 HG SER A 35 -0.465 -5.299 -12.061 1.00 0.00 H new ATOM 560 N LEU A 36 1.141 -9.493 -12.699 1.00 0.00 N ATOM 561 CA LEU A 36 2.327 -9.824 -13.466 1.00 0.00 C ATOM 562 C LEU A 36 2.528 -8.789 -14.560 1.00 0.00 C ATOM 563 O LEU A 36 1.519 -8.369 -15.168 1.00 0.00 O ATOM 564 CB LEU A 36 2.207 -11.224 -14.080 1.00 0.00 C ATOM 565 CG LEU A 36 3.021 -12.316 -13.377 1.00 0.00 C ATOM 566 CD1 LEU A 36 4.409 -11.809 -13.014 1.00 0.00 C ATOM 567 CD2 LEU A 36 2.291 -12.808 -12.135 1.00 0.00 C ATOM 568 OXT LEU A 36 3.680 -8.387 -14.798 1.00 0.00 O ATOM 0 H LEU A 36 0.289 -9.954 -13.017 1.00 0.00 H new ATOM 0 HA LEU A 36 3.189 -9.820 -12.798 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.157 -11.516 -14.076 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.520 -11.174 -15.123 1.00 0.00 H new ATOM 0 HG LEU A 36 3.135 -13.152 -14.067 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.967 -12.602 -12.516 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.935 -11.508 -13.920 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.320 -10.953 -12.345 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.883 -13.583 -11.648 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.145 -11.976 -11.446 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.322 -13.217 -12.421 1.00 0.00 H new TER 580 LEU A 36