USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 318 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 SER N :NH3+ 146:sc= 0.196 (180deg=0.00665) USER MOD Single : A 1 SER OG : rot 180:sc= 0.141 USER MOD Single : A 7 LYS NZ :NH3+ 144:sc= 1.25 (180deg=0.324) USER MOD Single : A 9 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0143) USER MOD Single : A 13 ASN : amide:sc=-0.00538 X(o=-0.0054,f=-0.18) USER MOD Single : A 15 HIS : no HD1:sc= -0.517 K(o=-0.52,f=-2) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0517 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0287 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.476 3.104 -4.290 1.00 0.00 N ATOM 2 CA SER A 1 1.172 1.921 -3.798 1.00 0.00 C ATOM 3 C SER A 1 0.182 0.814 -3.449 1.00 0.00 C ATOM 4 O SER A 1 0.074 0.406 -2.293 1.00 0.00 O ATOM 5 CB SER A 1 2.015 2.273 -2.571 1.00 0.00 C ATOM 6 OG SER A 1 2.587 3.563 -2.698 1.00 0.00 O ATOM 0 H1 SER A 1 0.988 3.958 -3.989 1.00 0.00 H new ATOM 0 H2 SER A 1 0.432 3.074 -5.329 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.489 3.125 -3.903 1.00 0.00 H new ATOM 0 HA SER A 1 1.829 1.560 -4.590 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.394 2.234 -1.676 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.805 1.533 -2.444 1.00 0.00 H new ATOM 0 HG SER A 1 3.119 3.765 -1.900 1.00 0.00 H new ATOM 12 N GLU A 2 -0.539 0.334 -4.458 1.00 0.00 N ATOM 13 CA GLU A 2 -1.521 -0.725 -4.257 1.00 0.00 C ATOM 14 C GLU A 2 -1.459 -1.747 -5.389 1.00 0.00 C ATOM 15 O GLU A 2 -1.535 -1.391 -6.565 1.00 0.00 O ATOM 16 CB GLU A 2 -2.930 -0.134 -4.166 1.00 0.00 C ATOM 17 CG GLU A 2 -3.928 -1.045 -3.471 1.00 0.00 C ATOM 18 CD GLU A 2 -4.010 -0.791 -1.979 1.00 0.00 C ATOM 19 OE1 GLU A 2 -3.189 -1.366 -1.234 1.00 0.00 O ATOM 20 OE2 GLU A 2 -4.895 -0.019 -1.556 1.00 0.00 O ATOM 0 H GLU A 2 -0.462 0.661 -5.421 1.00 0.00 H new ATOM 0 HA GLU A 2 -1.285 -1.231 -3.321 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -2.883 0.815 -3.631 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.289 0.084 -5.172 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.914 -0.903 -3.914 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -3.647 -2.084 -3.644 1.00 0.00 H new ATOM 27 N ASP A 3 -1.319 -3.017 -5.025 1.00 0.00 N ATOM 28 CA ASP A 3 -1.247 -4.090 -6.009 1.00 0.00 C ATOM 29 C ASP A 3 -2.366 -5.104 -5.791 1.00 0.00 C ATOM 30 O ASP A 3 -2.272 -6.252 -6.225 1.00 0.00 O ATOM 31 CB ASP A 3 0.112 -4.789 -5.934 1.00 0.00 C ATOM 32 CG ASP A 3 0.525 -5.395 -7.261 1.00 0.00 C ATOM 33 OD1 ASP A 3 0.222 -4.789 -8.310 1.00 0.00 O ATOM 34 OD2 ASP A 3 1.150 -6.476 -7.251 1.00 0.00 O ATOM 0 H ASP A 3 -1.253 -3.328 -4.056 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.367 -3.650 -6.999 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.869 -4.073 -5.614 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.073 -5.572 -5.177 1.00 0.00 H new ATOM 39 N CYS A 4 -3.425 -4.672 -5.113 1.00 0.00 N ATOM 40 CA CYS A 4 -4.562 -5.541 -4.835 1.00 0.00 C ATOM 41 C CYS A 4 -5.686 -4.764 -4.156 1.00 0.00 C ATOM 42 O CYS A 4 -5.452 -3.726 -3.537 1.00 0.00 O ATOM 43 CB CYS A 4 -4.131 -6.712 -3.951 1.00 0.00 C ATOM 44 SG CYS A 4 -3.645 -6.231 -2.263 1.00 0.00 S ATOM 0 H CYS A 4 -3.519 -3.725 -4.746 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.933 -5.928 -5.784 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.950 -7.429 -3.891 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.294 -7.223 -4.427 1.00 0.00 H new ATOM 49 N ILE A 5 -6.907 -5.274 -4.277 1.00 0.00 N ATOM 50 CA ILE A 5 -8.067 -4.630 -3.674 1.00 0.00 C ATOM 51 C ILE A 5 -8.231 -5.046 -2.216 1.00 0.00 C ATOM 52 O ILE A 5 -8.286 -6.230 -1.885 1.00 0.00 O ATOM 53 CB ILE A 5 -9.360 -4.967 -4.441 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.185 -4.674 -5.933 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.532 -4.179 -3.875 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.456 -4.844 -6.735 1.00 0.00 C ATOM 0 H ILE A 5 -7.118 -6.131 -4.787 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.893 -3.555 -3.725 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.570 -6.030 -4.321 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.822 -3.653 -6.054 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.419 -5.335 -6.337 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.438 -4.428 -4.427 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.667 -4.432 -2.823 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.332 -3.112 -3.968 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.258 -4.620 -7.783 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.809 -5.871 -6.644 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.219 -4.163 -6.357 1.00 0.00 H new ATOM 68 N PRO A 6 -8.314 -4.049 -1.323 1.00 0.00 N ATOM 69 CA PRO A 6 -8.476 -4.286 0.115 1.00 0.00 C ATOM 70 C PRO A 6 -9.854 -4.841 0.459 1.00 0.00 C ATOM 71 O PRO A 6 -10.626 -5.210 -0.427 1.00 0.00 O ATOM 72 CB PRO A 6 -8.292 -2.895 0.727 1.00 0.00 C ATOM 73 CG PRO A 6 -8.667 -1.949 -0.362 1.00 0.00 C ATOM 74 CD PRO A 6 -8.257 -2.613 -1.647 1.00 0.00 C ATOM 0 HA PRO A 6 -7.769 -5.028 0.488 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -8.926 -2.761 1.603 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.263 -2.738 1.051 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.738 -1.747 -0.352 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.161 -0.992 -0.239 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.932 -2.358 -2.464 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.256 -2.310 -1.954 1.00 0.00 H new ATOM 82 N LYS A 7 -10.158 -4.897 1.751 1.00 0.00 N ATOM 83 CA LYS A 7 -11.444 -5.405 2.214 1.00 0.00 C ATOM 84 C LYS A 7 -12.545 -4.370 2.004 1.00 0.00 C ATOM 85 O LYS A 7 -12.488 -3.269 2.553 1.00 0.00 O ATOM 86 CB LYS A 7 -11.363 -5.786 3.694 1.00 0.00 C ATOM 87 CG LYS A 7 -12.481 -6.709 4.147 1.00 0.00 C ATOM 88 CD LYS A 7 -12.410 -6.980 5.640 1.00 0.00 C ATOM 89 CE LYS A 7 -12.571 -5.700 6.447 1.00 0.00 C ATOM 90 NZ LYS A 7 -13.007 -5.976 7.844 1.00 0.00 N ATOM 0 H LYS A 7 -9.531 -4.596 2.497 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.687 -6.293 1.630 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.405 -6.269 3.884 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.387 -4.878 4.296 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.445 -6.262 3.903 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.420 -7.651 3.602 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.190 -7.688 5.920 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.455 -7.446 5.881 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.625 -5.159 6.462 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.301 -5.053 5.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.555 -5.297 8.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.041 -5.881 7.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.730 -6.943 8.109 1.00 0.00 H new ATOM 104 N TRP A 8 -13.546 -4.731 1.210 1.00 0.00 N ATOM 105 CA TRP A 8 -14.661 -3.834 0.929 1.00 0.00 C ATOM 106 C TRP A 8 -14.173 -2.548 0.270 1.00 0.00 C ATOM 107 O TRP A 8 -14.155 -1.487 0.894 1.00 0.00 O ATOM 108 CB TRP A 8 -15.415 -3.506 2.219 1.00 0.00 C ATOM 109 CG TRP A 8 -15.743 -4.716 3.040 1.00 0.00 C ATOM 110 CD1 TRP A 8 -16.061 -5.960 2.574 1.00 0.00 C ATOM 111 CD2 TRP A 8 -15.787 -4.797 4.468 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.300 -6.809 3.628 1.00 0.00 N ATOM 113 CE2 TRP A 8 -16.137 -6.120 4.800 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.562 -3.881 5.499 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -16.269 -6.546 6.119 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -15.693 -4.305 6.808 1.00 0.00 C ATOM 117 CH2 TRP A 8 -16.043 -5.629 7.109 1.00 0.00 C ATOM 0 H TRP A 8 -13.609 -5.639 0.749 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.337 -4.339 0.239 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -14.815 -2.821 2.818 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.339 -2.984 1.969 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.116 -6.236 1.531 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -16.557 -7.793 3.550 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.290 -2.860 5.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -16.540 -7.565 6.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.523 -3.605 7.612 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -16.136 -5.931 8.142 1.00 0.00 H new ATOM 128 N LYS A 9 -13.778 -2.650 -0.994 1.00 0.00 N ATOM 129 CA LYS A 9 -13.291 -1.495 -1.739 1.00 0.00 C ATOM 130 C LYS A 9 -14.062 -1.324 -3.044 1.00 0.00 C ATOM 131 O LYS A 9 -14.062 -0.248 -3.640 1.00 0.00 O ATOM 132 CB LYS A 9 -11.796 -1.646 -2.034 1.00 0.00 C ATOM 133 CG LYS A 9 -11.039 -0.329 -2.023 1.00 0.00 C ATOM 134 CD LYS A 9 -11.126 0.354 -0.669 1.00 0.00 C ATOM 135 CE LYS A 9 -9.962 1.308 -0.450 1.00 0.00 C ATOM 136 NZ LYS A 9 -9.938 2.397 -1.465 1.00 0.00 N ATOM 0 H LYS A 9 -13.785 -3.521 -1.525 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.447 -0.607 -1.126 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.354 -2.316 -1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.672 -2.119 -3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.994 -0.507 -2.275 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.444 0.331 -2.791 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.065 0.902 -0.596 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.134 -0.399 0.119 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.032 1.743 0.547 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.025 0.753 -0.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.182 3.072 -1.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.761 1.991 -2.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.854 2.890 -1.467 1.00 0.00 H new ATOM 150 N GLY A 10 -14.720 -2.394 -3.482 1.00 0.00 N ATOM 151 CA GLY A 10 -15.487 -2.340 -4.712 1.00 0.00 C ATOM 152 C GLY A 10 -14.853 -3.150 -5.826 1.00 0.00 C ATOM 153 O GLY A 10 -13.730 -2.869 -6.246 1.00 0.00 O ATOM 0 H GLY A 10 -14.735 -3.296 -3.007 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.495 -2.711 -4.525 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.584 -1.302 -5.031 1.00 0.00 H new ATOM 157 N CYS A 11 -15.573 -4.158 -6.306 1.00 0.00 N ATOM 158 CA CYS A 11 -15.074 -5.013 -7.376 1.00 0.00 C ATOM 159 C CYS A 11 -16.105 -5.141 -8.495 1.00 0.00 C ATOM 160 O CYS A 11 -16.375 -6.239 -8.981 1.00 0.00 O ATOM 161 CB CYS A 11 -14.723 -6.398 -6.830 1.00 0.00 C ATOM 162 SG CYS A 11 -16.130 -7.281 -6.081 1.00 0.00 S ATOM 0 H CYS A 11 -16.505 -4.403 -5.971 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.174 -4.553 -7.785 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.317 -7.004 -7.640 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.935 -6.294 -6.084 1.00 0.00 H new ATOM 167 N VAL A 12 -16.677 -4.011 -8.898 1.00 0.00 N ATOM 168 CA VAL A 12 -17.676 -3.996 -9.959 1.00 0.00 C ATOM 169 C VAL A 12 -17.080 -4.466 -11.281 1.00 0.00 C ATOM 170 O VAL A 12 -17.798 -4.924 -12.169 1.00 0.00 O ATOM 171 CB VAL A 12 -18.272 -2.589 -10.149 1.00 0.00 C ATOM 172 CG1 VAL A 12 -19.085 -2.184 -8.928 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.170 -1.577 -10.426 1.00 0.00 C ATOM 0 H VAL A 12 -16.465 -3.094 -8.505 1.00 0.00 H new ATOM 0 HA VAL A 12 -18.469 -4.680 -9.657 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.940 -2.609 -11.010 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.498 -1.187 -9.080 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.898 -2.895 -8.780 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.442 -2.179 -8.048 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.609 -0.588 -10.558 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.475 -1.557 -9.586 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.635 -1.860 -11.333 1.00 0.00 H new ATOM 183 N ASN A 13 -15.762 -4.350 -11.405 1.00 0.00 N ATOM 184 CA ASN A 13 -15.069 -4.763 -12.619 1.00 0.00 C ATOM 185 C ASN A 13 -13.696 -5.343 -12.292 1.00 0.00 C ATOM 186 O ASN A 13 -12.818 -5.410 -13.152 1.00 0.00 O ATOM 187 CB ASN A 13 -14.919 -3.578 -13.575 1.00 0.00 C ATOM 188 CG ASN A 13 -16.204 -3.269 -14.319 1.00 0.00 C ATOM 189 OD1 ASN A 13 -16.804 -4.149 -14.936 1.00 0.00 O ATOM 190 ND2 ASN A 13 -16.632 -2.013 -14.264 1.00 0.00 N ATOM 0 H ASN A 13 -15.153 -3.973 -10.679 1.00 0.00 H new ATOM 0 HA ASN A 13 -15.666 -5.537 -13.101 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -14.608 -2.698 -13.012 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -14.129 -3.793 -14.294 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -17.490 -1.745 -14.745 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -16.102 -1.316 -13.740 1.00 0.00 H new ATOM 197 N ARG A 14 -13.520 -5.762 -11.043 1.00 0.00 N ATOM 198 CA ARG A 14 -12.254 -6.336 -10.601 1.00 0.00 C ATOM 199 C ARG A 14 -12.490 -7.484 -9.625 1.00 0.00 C ATOM 200 O ARG A 14 -12.235 -7.356 -8.426 1.00 0.00 O ATOM 201 CB ARG A 14 -11.385 -5.262 -9.943 1.00 0.00 C ATOM 202 CG ARG A 14 -11.339 -3.956 -10.719 1.00 0.00 C ATOM 203 CD ARG A 14 -10.014 -3.236 -10.520 1.00 0.00 C ATOM 204 NE ARG A 14 -9.646 -2.436 -11.685 1.00 0.00 N ATOM 205 CZ ARG A 14 -10.210 -1.271 -11.984 1.00 0.00 C ATOM 206 NH1 ARG A 14 -11.163 -0.774 -11.209 1.00 0.00 N ATOM 207 NH2 ARG A 14 -9.820 -0.602 -13.061 1.00 0.00 N ATOM 0 H ARG A 14 -14.237 -5.715 -10.319 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.735 -6.727 -11.476 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.763 -5.065 -8.940 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.371 -5.645 -9.832 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -11.490 -4.156 -11.780 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -12.157 -3.311 -10.397 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -10.080 -2.591 -9.644 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.231 -3.967 -10.320 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.916 -2.791 -12.303 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.465 -1.286 -10.380 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.594 0.121 -11.441 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.087 -0.982 -13.660 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.253 0.292 -13.290 1.00 0.00 H new ATOM 221 N HIS A 15 -12.977 -8.606 -10.145 1.00 0.00 N ATOM 222 CA HIS A 15 -13.247 -9.777 -9.319 1.00 0.00 C ATOM 223 C HIS A 15 -11.948 -10.470 -8.917 1.00 0.00 C ATOM 224 O HIS A 15 -11.717 -10.743 -7.740 1.00 0.00 O ATOM 225 CB HIS A 15 -14.151 -10.758 -10.066 1.00 0.00 C ATOM 226 CG HIS A 15 -15.534 -10.234 -10.306 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.787 -8.952 -10.746 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.742 -10.828 -10.166 1.00 0.00 C ATOM 229 CE1 HIS A 15 -17.092 -8.780 -10.865 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.694 -9.903 -10.519 1.00 0.00 N ATOM 0 H HIS A 15 -13.193 -8.729 -11.134 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.755 -9.443 -8.415 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.693 -11.004 -11.024 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.216 -11.685 -9.497 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -16.924 -11.841 -9.838 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.583 -7.875 -11.190 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -18.702 -10.058 -10.515 1.00 0.00 H new ATOM 238 N GLY A 16 -11.103 -10.751 -9.904 1.00 0.00 N ATOM 239 CA GLY A 16 -9.839 -11.410 -9.634 1.00 0.00 C ATOM 240 C GLY A 16 -8.711 -10.425 -9.399 1.00 0.00 C ATOM 241 O GLY A 16 -7.656 -10.518 -10.027 1.00 0.00 O ATOM 0 H GLY A 16 -11.272 -10.534 -10.886 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.946 -12.051 -8.759 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.583 -12.057 -10.473 1.00 0.00 H new ATOM 245 N ASP A 17 -8.933 -9.478 -8.494 1.00 0.00 N ATOM 246 CA ASP A 17 -7.927 -8.471 -8.179 1.00 0.00 C ATOM 247 C ASP A 17 -7.884 -8.196 -6.679 1.00 0.00 C ATOM 248 O ASP A 17 -7.221 -7.262 -6.226 1.00 0.00 O ATOM 249 CB ASP A 17 -8.215 -7.175 -8.939 1.00 0.00 C ATOM 250 CG ASP A 17 -7.864 -7.278 -10.411 1.00 0.00 C ATOM 251 OD1 ASP A 17 -6.699 -7.001 -10.764 1.00 0.00 O ATOM 252 OD2 ASP A 17 -8.755 -7.636 -11.209 1.00 0.00 O ATOM 0 H ASP A 17 -9.801 -9.387 -7.966 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.955 -8.856 -8.488 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.271 -6.924 -8.837 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.648 -6.360 -8.489 1.00 0.00 H new ATOM 257 N CYS A 18 -8.598 -9.014 -5.912 1.00 0.00 N ATOM 258 CA CYS A 18 -8.644 -8.859 -4.464 1.00 0.00 C ATOM 259 C CYS A 18 -7.381 -9.420 -3.816 1.00 0.00 C ATOM 260 O CYS A 18 -6.853 -10.446 -4.246 1.00 0.00 O ATOM 261 CB CYS A 18 -9.878 -9.562 -3.894 1.00 0.00 C ATOM 262 SG CYS A 18 -11.416 -9.220 -4.808 1.00 0.00 S ATOM 0 H CYS A 18 -9.153 -9.791 -6.270 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.704 -7.794 -4.239 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.701 -10.638 -3.891 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.009 -9.257 -2.856 1.00 0.00 H new ATOM 267 N CYS A 19 -6.902 -8.741 -2.779 1.00 0.00 N ATOM 268 CA CYS A 19 -5.702 -9.169 -2.072 1.00 0.00 C ATOM 269 C CYS A 19 -5.806 -10.636 -1.664 1.00 0.00 C ATOM 270 O CYS A 19 -6.897 -11.203 -1.624 1.00 0.00 O ATOM 271 CB CYS A 19 -5.477 -8.300 -0.833 1.00 0.00 C ATOM 272 SG CYS A 19 -5.302 -6.523 -1.195 1.00 0.00 S ATOM 0 H CYS A 19 -7.328 -7.891 -2.410 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.853 -9.056 -2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.313 -8.440 -0.147 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.581 -8.645 -0.318 1.00 0.00 H new ATOM 277 N GLU A 20 -4.662 -11.244 -1.363 1.00 0.00 N ATOM 278 CA GLU A 20 -4.625 -12.644 -0.960 1.00 0.00 C ATOM 279 C GLU A 20 -5.545 -12.892 0.232 1.00 0.00 C ATOM 280 O GLU A 20 -5.424 -12.241 1.269 1.00 0.00 O ATOM 281 CB GLU A 20 -3.195 -13.059 -0.608 1.00 0.00 C ATOM 282 CG GLU A 20 -3.089 -14.469 -0.052 1.00 0.00 C ATOM 283 CD GLU A 20 -1.662 -14.860 0.280 1.00 0.00 C ATOM 284 OE1 GLU A 20 -0.733 -14.207 -0.241 1.00 0.00 O ATOM 285 OE2 GLU A 20 -1.474 -15.817 1.059 1.00 0.00 O ATOM 0 H GLU A 20 -3.750 -10.789 -1.391 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.975 -13.246 -1.799 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.573 -12.982 -1.500 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.792 -12.358 0.123 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.702 -14.548 0.846 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.495 -15.173 -0.778 1.00 0.00 H new ATOM 292 N GLY A 21 -6.466 -13.838 0.074 1.00 0.00 N ATOM 293 CA GLY A 21 -7.394 -14.155 1.144 1.00 0.00 C ATOM 294 C GLY A 21 -8.720 -13.434 0.995 1.00 0.00 C ATOM 295 O GLY A 21 -9.570 -13.493 1.883 1.00 0.00 O ATOM 0 H GLY A 21 -6.586 -14.390 -0.775 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.569 -15.231 1.162 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.945 -13.889 2.101 1.00 0.00 H new ATOM 299 N LEU A 22 -8.896 -12.751 -0.131 1.00 0.00 N ATOM 300 CA LEU A 22 -10.127 -12.014 -0.394 1.00 0.00 C ATOM 301 C LEU A 22 -10.869 -12.602 -1.590 1.00 0.00 C ATOM 302 O LEU A 22 -10.298 -13.356 -2.377 1.00 0.00 O ATOM 303 CB LEU A 22 -9.817 -10.538 -0.647 1.00 0.00 C ATOM 304 CG LEU A 22 -9.087 -9.803 0.478 1.00 0.00 C ATOM 305 CD1 LEU A 22 -8.963 -8.322 0.156 1.00 0.00 C ATOM 306 CD2 LEU A 22 -9.808 -10.004 1.803 1.00 0.00 C ATOM 0 H LEU A 22 -8.202 -12.692 -0.876 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.767 -12.099 0.484 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.215 -10.464 -1.553 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.755 -10.019 -0.844 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.084 -10.220 0.566 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.441 -7.816 0.968 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.402 -8.197 -0.770 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.957 -7.891 0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.274 -9.474 2.592 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.823 -9.615 1.727 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.843 -11.067 2.040 1.00 0.00 H new ATOM 318 N GLU A 23 -12.144 -12.249 -1.720 1.00 0.00 N ATOM 319 CA GLU A 23 -12.963 -12.742 -2.822 1.00 0.00 C ATOM 320 C GLU A 23 -14.089 -11.763 -3.142 1.00 0.00 C ATOM 321 O GLU A 23 -14.796 -11.298 -2.247 1.00 0.00 O ATOM 322 CB GLU A 23 -13.547 -14.114 -2.479 1.00 0.00 C ATOM 323 CG GLU A 23 -14.132 -14.194 -1.079 1.00 0.00 C ATOM 324 CD GLU A 23 -14.735 -15.551 -0.776 1.00 0.00 C ATOM 325 OE1 GLU A 23 -14.657 -16.444 -1.645 1.00 0.00 O ATOM 326 OE2 GLU A 23 -15.286 -15.721 0.333 1.00 0.00 O ATOM 0 H GLU A 23 -12.632 -11.625 -1.077 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.326 -12.837 -3.701 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.324 -14.360 -3.203 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -12.766 -14.868 -2.581 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.351 -13.976 -0.350 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.898 -13.427 -0.965 1.00 0.00 H new ATOM 333 N CYS A 24 -14.250 -11.454 -4.424 1.00 0.00 N ATOM 334 CA CYS A 24 -15.289 -10.530 -4.865 1.00 0.00 C ATOM 335 C CYS A 24 -16.676 -11.117 -4.623 1.00 0.00 C ATOM 336 O CYS A 24 -16.940 -12.273 -4.956 1.00 0.00 O ATOM 337 CB CYS A 24 -15.113 -10.202 -6.349 1.00 0.00 C ATOM 338 SG CYS A 24 -16.350 -9.036 -7.004 1.00 0.00 S ATOM 0 H CYS A 24 -13.674 -11.830 -5.177 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.195 -9.612 -4.284 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -14.118 -9.784 -6.502 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.162 -11.127 -6.923 1.00 0.00 H new ATOM 343 N TRP A 25 -17.559 -10.313 -4.042 1.00 0.00 N ATOM 344 CA TRP A 25 -18.920 -10.752 -3.756 1.00 0.00 C ATOM 345 C TRP A 25 -19.940 -9.791 -4.357 1.00 0.00 C ATOM 346 O TRP A 25 -19.824 -8.574 -4.210 1.00 0.00 O ATOM 347 CB TRP A 25 -19.135 -10.864 -2.246 1.00 0.00 C ATOM 348 CG TRP A 25 -20.545 -11.210 -1.870 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.470 -10.379 -1.305 1.00 0.00 C ATOM 350 CD2 TRP A 25 -21.187 -12.479 -2.032 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.649 -11.055 -1.105 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.502 -12.345 -1.544 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.782 -13.714 -2.543 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -23.410 -13.400 -1.551 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -21.684 -14.761 -2.549 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.986 -14.599 -2.057 1.00 0.00 C ATOM 0 H TRP A 25 -17.357 -9.354 -3.760 1.00 0.00 H new ATOM 0 HA TRP A 25 -19.061 -11.733 -4.210 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.463 -11.623 -1.846 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -18.863 -9.919 -1.776 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.300 -9.343 -1.053 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.496 -10.661 -0.696 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.781 -13.848 -2.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -24.413 -13.277 -1.171 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -21.380 -15.721 -2.940 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -23.668 -15.436 -2.077 1.00 0.00 H new ATOM 367 N LYS A 26 -20.939 -10.344 -5.036 1.00 0.00 N ATOM 368 CA LYS A 26 -21.981 -9.537 -5.659 1.00 0.00 C ATOM 369 C LYS A 26 -23.030 -9.117 -4.634 1.00 0.00 C ATOM 370 O LYS A 26 -23.157 -9.731 -3.575 1.00 0.00 O ATOM 371 CB LYS A 26 -22.647 -10.315 -6.796 1.00 0.00 C ATOM 372 CG LYS A 26 -21.660 -10.909 -7.786 1.00 0.00 C ATOM 373 CD LYS A 26 -21.309 -12.344 -7.431 1.00 0.00 C ATOM 374 CE LYS A 26 -20.961 -13.156 -8.669 1.00 0.00 C ATOM 375 NZ LYS A 26 -20.009 -14.258 -8.361 1.00 0.00 N ATOM 0 H LYS A 26 -21.049 -11.349 -5.169 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.515 -8.639 -6.066 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -23.250 -11.117 -6.371 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -23.328 -9.652 -7.329 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -22.085 -10.875 -8.789 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -20.753 -10.305 -7.803 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -20.466 -12.353 -6.740 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -22.149 -12.808 -6.915 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -21.872 -13.573 -9.098 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -20.525 -12.500 -9.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -19.797 -14.787 -9.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -19.129 -13.859 -7.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -20.434 -14.899 -7.661 1.00 0.00 H new ATOM 389 N ARG A 27 -23.780 -8.068 -4.957 1.00 0.00 N ATOM 390 CA ARG A 27 -24.818 -7.567 -4.065 1.00 0.00 C ATOM 391 C ARG A 27 -25.868 -6.778 -4.841 1.00 0.00 C ATOM 392 O ARG A 27 -25.547 -6.069 -5.794 1.00 0.00 O ATOM 393 CB ARG A 27 -24.202 -6.685 -2.977 1.00 0.00 C ATOM 394 CG ARG A 27 -25.068 -6.558 -1.734 1.00 0.00 C ATOM 395 CD ARG A 27 -24.770 -7.663 -0.733 1.00 0.00 C ATOM 396 NE ARG A 27 -25.543 -8.872 -1.006 1.00 0.00 N ATOM 397 CZ ARG A 27 -26.831 -9.004 -0.707 1.00 0.00 C ATOM 398 NH1 ARG A 27 -27.486 -8.007 -0.128 1.00 0.00 N ATOM 399 NH2 ARG A 27 -27.466 -10.135 -0.986 1.00 0.00 N ATOM 0 H ARG A 27 -23.688 -7.549 -5.830 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.305 -8.423 -3.597 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -23.233 -7.095 -2.694 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -24.020 -5.691 -3.386 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -24.898 -5.588 -1.268 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -26.120 -6.595 -2.017 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -23.706 -7.899 -0.760 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -24.993 -7.310 0.274 1.00 0.00 H new ATOM 0 HE ARG A 27 -25.068 -9.658 -1.450 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -27.001 -7.136 0.089 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -28.475 -8.111 0.100 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -26.966 -10.905 -1.431 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -28.455 -10.235 -0.756 1.00 0.00 H new ATOM 413 N ARG A 28 -27.124 -6.908 -4.426 1.00 0.00 N ATOM 414 CA ARG A 28 -28.222 -6.208 -5.083 1.00 0.00 C ATOM 415 C ARG A 28 -28.416 -4.818 -4.485 1.00 0.00 C ATOM 416 O ARG A 28 -28.381 -3.815 -5.198 1.00 0.00 O ATOM 417 CB ARG A 28 -29.516 -7.014 -4.957 1.00 0.00 C ATOM 418 CG ARG A 28 -30.754 -6.252 -5.402 1.00 0.00 C ATOM 419 CD ARG A 28 -31.910 -7.193 -5.700 1.00 0.00 C ATOM 420 NE ARG A 28 -32.996 -7.049 -4.734 1.00 0.00 N ATOM 421 CZ ARG A 28 -32.998 -7.626 -3.538 1.00 0.00 C ATOM 422 NH1 ARG A 28 -31.976 -8.383 -3.162 1.00 0.00 N ATOM 423 NH2 ARG A 28 -34.023 -7.447 -2.715 1.00 0.00 N ATOM 0 H ARG A 28 -27.407 -7.491 -3.638 1.00 0.00 H new ATOM 0 HA ARG A 28 -27.971 -6.099 -6.138 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.427 -7.924 -5.551 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.643 -7.322 -3.919 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -31.048 -5.548 -4.624 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.522 -5.666 -6.291 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -32.289 -6.996 -6.703 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -31.551 -8.222 -5.691 1.00 0.00 H new ATOM 0 HE ARG A 28 -33.797 -6.473 -4.992 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -31.186 -8.523 -3.792 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -31.980 -8.825 -2.243 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -34.811 -6.866 -3.001 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -34.023 -7.891 -1.797 1.00 0.00 H new ATOM 437 N ARG A 29 -28.621 -4.767 -3.173 1.00 0.00 N ATOM 438 CA ARG A 29 -28.822 -3.500 -2.480 1.00 0.00 C ATOM 439 C ARG A 29 -27.612 -2.587 -2.653 1.00 0.00 C ATOM 440 O ARG A 29 -27.749 -1.366 -2.731 1.00 0.00 O ATOM 441 CB ARG A 29 -29.081 -3.744 -0.992 1.00 0.00 C ATOM 442 CG ARG A 29 -30.532 -4.064 -0.671 1.00 0.00 C ATOM 443 CD ARG A 29 -31.387 -2.807 -0.645 1.00 0.00 C ATOM 444 NE ARG A 29 -31.077 -1.958 0.503 1.00 0.00 N ATOM 445 CZ ARG A 29 -31.388 -0.668 0.568 1.00 0.00 C ATOM 446 NH1 ARG A 29 -32.013 -0.082 -0.444 1.00 0.00 N ATOM 447 NH2 ARG A 29 -31.072 0.038 1.646 1.00 0.00 N ATOM 0 H ARG A 29 -28.652 -5.588 -2.569 1.00 0.00 H new ATOM 0 HA ARG A 29 -29.691 -3.009 -2.918 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -28.453 -4.567 -0.653 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -28.780 -2.860 -0.430 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -30.926 -4.758 -1.414 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -30.590 -4.565 0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -31.231 -2.244 -1.565 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -32.440 -3.086 -0.616 1.00 0.00 H new ATOM 0 HE ARG A 29 -30.596 -2.379 1.298 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -32.256 -0.622 -1.275 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -32.251 0.909 -0.392 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -30.590 -0.410 2.426 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -31.311 1.028 1.695 1.00 0.00 H new ATOM 461 N SER A 30 -26.428 -3.187 -2.713 1.00 0.00 N ATOM 462 CA SER A 30 -25.193 -2.428 -2.873 1.00 0.00 C ATOM 463 C SER A 30 -24.413 -2.910 -4.093 1.00 0.00 C ATOM 464 O SER A 30 -24.918 -3.695 -4.896 1.00 0.00 O ATOM 465 CB SER A 30 -24.326 -2.553 -1.618 1.00 0.00 C ATOM 466 OG SER A 30 -25.117 -2.489 -0.444 1.00 0.00 O ATOM 0 H SER A 30 -26.297 -4.197 -2.653 1.00 0.00 H new ATOM 0 HA SER A 30 -25.456 -1.381 -3.022 1.00 0.00 H new ATOM 0 HB2 SER A 30 -23.780 -3.496 -1.642 1.00 0.00 H new ATOM 0 HB3 SER A 30 -23.583 -1.755 -1.604 1.00 0.00 H new ATOM 0 HG SER A 30 -24.540 -2.573 0.344 1.00 0.00 H new ATOM 472 N PHE A 31 -23.180 -2.433 -4.225 1.00 0.00 N ATOM 473 CA PHE A 31 -22.329 -2.814 -5.347 1.00 0.00 C ATOM 474 C PHE A 31 -21.349 -3.909 -4.939 1.00 0.00 C ATOM 475 O PHE A 31 -21.069 -4.096 -3.755 1.00 0.00 O ATOM 476 CB PHE A 31 -21.563 -1.596 -5.869 1.00 0.00 C ATOM 477 CG PHE A 31 -20.832 -0.842 -4.795 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.553 -1.216 -4.416 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.424 0.240 -4.164 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.877 -0.524 -3.428 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.753 0.936 -3.176 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.479 0.552 -2.807 1.00 0.00 C ATOM 0 H PHE A 31 -22.747 -1.782 -3.569 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.968 -3.201 -6.141 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.847 -1.923 -6.624 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.262 -0.922 -6.364 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.078 -2.058 -4.898 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.421 0.543 -4.447 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -17.880 -0.825 -3.143 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -21.225 1.779 -2.693 1.00 0.00 H new ATOM 0 HZ PHE A 31 -18.954 1.093 -2.033 1.00 0.00 H new ATOM 492 N GLU A 32 -20.831 -4.630 -5.928 1.00 0.00 N ATOM 493 CA GLU A 32 -19.883 -5.708 -5.673 1.00 0.00 C ATOM 494 C GLU A 32 -18.643 -5.183 -4.956 1.00 0.00 C ATOM 495 O GLU A 32 -18.123 -4.118 -5.290 1.00 0.00 O ATOM 496 CB GLU A 32 -19.480 -6.385 -6.984 1.00 0.00 C ATOM 497 CG GLU A 32 -20.656 -6.706 -7.890 1.00 0.00 C ATOM 498 CD GLU A 32 -20.448 -7.980 -8.687 1.00 0.00 C ATOM 499 OE1 GLU A 32 -19.315 -8.503 -8.685 1.00 0.00 O ATOM 500 OE2 GLU A 32 -21.420 -8.452 -9.313 1.00 0.00 O ATOM 0 H GLU A 32 -21.052 -4.487 -6.913 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.370 -6.441 -5.030 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.786 -5.737 -7.519 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -18.945 -7.307 -6.757 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -21.559 -6.803 -7.287 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -20.819 -5.875 -8.576 1.00 0.00 H new ATOM 507 N VAL A 33 -18.173 -5.938 -3.968 1.00 0.00 N ATOM 508 CA VAL A 33 -16.994 -5.551 -3.203 1.00 0.00 C ATOM 509 C VAL A 33 -16.183 -6.772 -2.786 1.00 0.00 C ATOM 510 O VAL A 33 -16.736 -7.845 -2.544 1.00 0.00 O ATOM 511 CB VAL A 33 -17.379 -4.750 -1.945 1.00 0.00 C ATOM 512 CG1 VAL A 33 -17.869 -3.361 -2.325 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.434 -5.496 -1.142 1.00 0.00 C ATOM 0 H VAL A 33 -18.591 -6.822 -3.679 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.388 -4.922 -3.854 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.492 -4.637 -1.321 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.136 -2.810 -1.423 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.079 -2.829 -2.855 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -18.743 -3.447 -2.970 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.695 -4.916 -0.257 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -19.323 -5.641 -1.756 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -18.041 -6.466 -0.838 1.00 0.00 H new ATOM 523 N CYS A 34 -14.867 -6.602 -2.705 1.00 0.00 N ATOM 524 CA CYS A 34 -13.978 -7.691 -2.317 1.00 0.00 C ATOM 525 C CYS A 34 -14.146 -8.030 -0.838 1.00 0.00 C ATOM 526 O CYS A 34 -13.638 -7.324 0.033 1.00 0.00 O ATOM 527 CB CYS A 34 -12.523 -7.315 -2.603 1.00 0.00 C ATOM 528 SG CYS A 34 -12.066 -7.397 -4.364 1.00 0.00 S ATOM 0 H CYS A 34 -14.393 -5.721 -2.903 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.242 -8.570 -2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.342 -6.304 -2.238 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -11.869 -7.979 -2.038 1.00 0.00 H new ATOM 533 N VAL A 35 -14.862 -9.116 -0.564 1.00 0.00 N ATOM 534 CA VAL A 35 -15.096 -9.550 0.808 1.00 0.00 C ATOM 535 C VAL A 35 -14.037 -10.551 1.256 1.00 0.00 C ATOM 536 O VAL A 35 -13.468 -11.290 0.453 1.00 0.00 O ATOM 537 CB VAL A 35 -16.489 -10.188 0.965 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.580 -9.164 0.690 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.631 -11.390 0.043 1.00 0.00 C ATOM 0 H VAL A 35 -15.290 -9.711 -1.274 1.00 0.00 H new ATOM 0 HA VAL A 35 -15.039 -8.660 1.435 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.598 -10.532 1.994 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.557 -9.633 0.806 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.489 -8.337 1.394 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.477 -8.787 -0.327 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.621 -11.829 0.167 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.502 -11.072 -0.992 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -15.872 -12.131 0.292 1.00 0.00 H new ATOM 549 N PRO A 36 -13.766 -10.578 2.569 1.00 0.00 N ATOM 550 CA PRO A 36 -12.775 -11.485 3.155 1.00 0.00 C ATOM 551 C PRO A 36 -13.228 -12.940 3.119 1.00 0.00 C ATOM 552 O PRO A 36 -14.344 -13.264 3.527 1.00 0.00 O ATOM 553 CB PRO A 36 -12.657 -10.997 4.601 1.00 0.00 C ATOM 554 CG PRO A 36 -13.961 -10.334 4.884 1.00 0.00 C ATOM 555 CD PRO A 36 -14.407 -9.724 3.584 1.00 0.00 C ATOM 0 HA PRO A 36 -11.833 -11.467 2.607 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.478 -11.826 5.285 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.826 -10.302 4.718 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.694 -11.054 5.249 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.852 -9.572 5.655 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.493 -9.732 3.488 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.087 -8.686 3.496 1.00 0.00 H new ATOM 563 N LYS A 37 -12.356 -13.815 2.630 1.00 0.00 N ATOM 564 CA LYS A 37 -12.666 -15.237 2.543 1.00 0.00 C ATOM 565 C LYS A 37 -12.857 -15.839 3.931 1.00 0.00 C ATOM 566 O LYS A 37 -12.165 -15.469 4.881 1.00 0.00 O ATOM 567 CB LYS A 37 -11.550 -15.979 1.803 1.00 0.00 C ATOM 568 CG LYS A 37 -11.394 -15.553 0.353 1.00 0.00 C ATOM 569 CD LYS A 37 -10.110 -16.097 -0.252 1.00 0.00 C ATOM 570 CE LYS A 37 -10.217 -17.586 -0.539 1.00 0.00 C ATOM 571 NZ LYS A 37 -8.984 -18.116 -1.184 1.00 0.00 N ATOM 0 H LYS A 37 -11.428 -13.564 2.288 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.598 -15.346 1.988 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.607 -15.814 2.325 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.751 -17.050 1.839 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.248 -15.906 -0.225 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.395 -14.465 0.290 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.887 -15.563 -1.175 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.280 -15.916 0.430 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.400 -18.123 0.392 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.074 -17.770 -1.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.096 -19.134 -1.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.823 -17.621 -2.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.170 -17.963 -0.555 1.00 0.00 H new ATOM 585 N THR A 38 -13.799 -16.770 4.044 1.00 0.00 N ATOM 586 CA THR A 38 -14.081 -17.423 5.316 1.00 0.00 C ATOM 587 C THR A 38 -13.155 -18.614 5.539 1.00 0.00 C ATOM 588 O THR A 38 -12.571 -19.161 4.604 1.00 0.00 O ATOM 589 CB THR A 38 -15.543 -17.902 5.390 1.00 0.00 C ATOM 590 OG1 THR A 38 -16.009 -18.256 4.083 1.00 0.00 O ATOM 591 CG2 THR A 38 -16.437 -16.821 5.978 1.00 0.00 C ATOM 0 H THR A 38 -14.380 -17.089 3.269 1.00 0.00 H new ATOM 0 HA THR A 38 -13.910 -16.682 6.097 1.00 0.00 H new ATOM 0 HB THR A 38 -15.584 -18.777 6.039 1.00 0.00 H new ATOM 0 HG1 THR A 38 -16.939 -18.561 4.139 1.00 0.00 H new ATOM 0 HG21 THR A 38 -17.465 -17.182 6.020 1.00 0.00 H new ATOM 0 HG22 THR A 38 -16.097 -16.575 6.984 1.00 0.00 H new ATOM 0 HG23 THR A 38 -16.391 -15.930 5.352 1.00 0.00 H new ATOM 599 N PRO A 39 -13.017 -19.027 6.808 1.00 0.00 N ATOM 600 CA PRO A 39 -12.165 -20.159 7.183 1.00 0.00 C ATOM 601 C PRO A 39 -12.729 -21.493 6.707 1.00 0.00 C ATOM 602 O PRO A 39 -13.941 -21.711 6.732 1.00 0.00 O ATOM 603 CB PRO A 39 -12.150 -20.100 8.713 1.00 0.00 C ATOM 604 CG PRO A 39 -13.418 -19.407 9.077 1.00 0.00 C ATOM 605 CD PRO A 39 -13.683 -18.422 7.973 1.00 0.00 C ATOM 0 HA PRO A 39 -11.176 -20.092 6.730 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -12.106 -21.099 9.147 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -11.281 -19.554 9.080 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -14.239 -20.118 9.171 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -13.324 -18.901 10.038 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -14.751 -18.289 7.801 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -13.273 -17.439 8.205 1.00 0.00 H new ATOM 613 N LYS A 40 -11.844 -22.384 6.274 1.00 0.00 N ATOM 614 CA LYS A 40 -12.253 -23.698 5.793 1.00 0.00 C ATOM 615 C LYS A 40 -11.922 -24.779 6.817 1.00 0.00 C ATOM 616 O LYS A 40 -10.754 -25.082 7.061 1.00 0.00 O ATOM 617 CB LYS A 40 -11.565 -24.014 4.462 1.00 0.00 C ATOM 618 CG LYS A 40 -12.279 -25.078 3.647 1.00 0.00 C ATOM 619 CD LYS A 40 -11.882 -26.477 4.087 1.00 0.00 C ATOM 620 CE LYS A 40 -12.070 -27.488 2.966 1.00 0.00 C ATOM 621 NZ LYS A 40 -12.033 -28.889 3.470 1.00 0.00 N ATOM 0 H LYS A 40 -10.838 -22.220 6.246 1.00 0.00 H new ATOM 0 HA LYS A 40 -13.332 -23.682 5.642 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -11.497 -23.100 3.872 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.545 -24.343 4.659 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -13.357 -24.955 3.751 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -12.044 -24.947 2.591 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.840 -26.477 4.407 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -12.481 -26.772 4.949 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -13.023 -27.306 2.469 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -11.289 -27.350 2.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -12.165 -29.547 2.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.114 -29.071 3.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.794 -29.028 4.165 1.00 0.00 H new ATOM 635 N THR A 41 -12.959 -25.360 7.413 1.00 0.00 N ATOM 636 CA THR A 41 -12.778 -26.407 8.411 1.00 0.00 C ATOM 637 C THR A 41 -12.823 -27.790 7.770 1.00 0.00 C ATOM 638 O THR A 41 -13.045 -28.793 8.449 1.00 0.00 O ATOM 639 CB THR A 41 -13.855 -26.328 9.509 1.00 0.00 C ATOM 640 OG1 THR A 41 -15.112 -25.952 8.937 1.00 0.00 O ATOM 641 CG2 THR A 41 -13.460 -25.325 10.583 1.00 0.00 C ATOM 0 H THR A 41 -13.933 -25.123 7.222 1.00 0.00 H new ATOM 0 HA THR A 41 -11.798 -26.249 8.861 1.00 0.00 H new ATOM 0 HB THR A 41 -13.946 -27.312 9.969 1.00 0.00 H new ATOM 0 HG1 THR A 41 -15.791 -25.906 9.642 1.00 0.00 H new ATOM 0 HG21 THR A 41 -14.236 -25.286 11.348 1.00 0.00 H new ATOM 0 HG22 THR A 41 -12.518 -25.631 11.037 1.00 0.00 H new ATOM 0 HG23 THR A 41 -13.343 -24.338 10.134 1.00 0.00 H new TER 649 THR A 41