USER MOD reduce.3.24.130724 H: found=0, std=0, add=403, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 392 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 27 ASN : amide:sc= 0 X(o=2.2,f=1.8) USER MOD Set 1.2: A 34 CYS SG : rot 113:sc= 1.05 USER MOD Set 1.3: A 60 CYS SG : rot -106:sc= 1.13 USER MOD Set 2.1: A 39 CYS SG : rot -72:sc= 1.13 USER MOD Set 2.2: A 51 CYS SG : rot 148:sc= 1.6 USER MOD Set 3.1: A 25 CYS SG : rot 62:sc= 1.53 USER MOD Set 3.2: A 38 CYS SG : rot -80:sc= 0.999 USER MOD Set 4.1: A 15 TYR OH : rot 167:sc= 0.93 USER MOD Set 4.2: A 24 TYR OH : rot 180:sc= 0.0414 USER MOD Set 5.1: A 13 CYS SG : rot -137:sc= 0.463 USER MOD Set 5.2: A 42 CYS SG : rot 150:sc= 0.996 USER MOD Set 6.1: A 1 THR OG1 : rot -91:sc= 1.37 USER MOD Set 6.2: A 6 HIS : no HE2:sc= -1.27 K(o=0.097,f=-6.1!) USER MOD Single : A 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.112 F(o=-0.9,f=-0.11) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0431 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0.00402 USER MOD Single : A 19 GLN : amide:sc= 0.685 K(o=0.68,f=-0.13) USER MOD Single : A 26 THR OG1 : rot -82:sc= 1.22 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.937 K(o=0.94,f=-0.15) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -30:sc= 0.0204 USER MOD Single : A 40 ASN :FLIP amide:sc= -0.871 F(o=-2!,f=-0.87) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 86:sc= 0.793 USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 58 ASN : amide:sc= 0.525 K(o=0.52,f=-0.23) USER MOD Single : A 59 SER OG : rot -30:sc= 0.474 USER MOD Single : A 62 ASN : amide:sc= -0.151 X(o=-0.15,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.369 -0.423 11.651 1.00 0.00 N ATOM 2 CA THR A 1 -7.657 0.823 11.335 1.00 0.00 C ATOM 3 C THR A 1 -8.278 1.442 10.074 1.00 0.00 C ATOM 4 O THR A 1 -8.843 2.524 10.163 1.00 0.00 O ATOM 5 CB THR A 1 -6.122 0.621 11.306 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.540 1.528 12.220 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.399 0.817 9.962 1.00 0.00 C ATOM 0 H1 THR A 1 -7.957 -0.852 12.504 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.374 -0.215 11.819 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.281 -1.085 10.854 1.00 0.00 H new ATOM 0 HA THR A 1 -7.788 1.556 12.131 1.00 0.00 H new ATOM 0 HB THR A 1 -5.994 -0.434 11.550 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.321 2.364 11.757 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.331 0.643 10.095 1.00 0.00 H new ATOM 0 HG22 THR A 1 -5.793 0.112 9.230 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.560 1.835 9.608 1.00 0.00 H new ATOM 15 N ASP A 2 -8.233 0.712 8.942 1.00 0.00 N ATOM 16 CA ASP A 2 -8.637 1.100 7.580 1.00 0.00 C ATOM 17 C ASP A 2 -7.652 2.117 6.963 1.00 0.00 C ATOM 18 O ASP A 2 -7.104 2.930 7.700 1.00 0.00 O ATOM 19 CB ASP A 2 -10.069 1.645 7.592 1.00 0.00 C ATOM 20 CG ASP A 2 -10.774 1.465 6.249 1.00 0.00 C ATOM 21 OD1 ASP A 2 -10.910 0.310 5.768 1.00 0.00 O ATOM 22 OD2 ASP A 2 -11.207 2.466 5.649 1.00 0.00 O ATOM 0 H ASP A 2 -7.883 -0.246 8.961 1.00 0.00 H new ATOM 0 HA ASP A 2 -8.610 0.212 6.949 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.641 1.139 8.370 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.049 2.704 7.849 1.00 0.00 H new ATOM 27 N PRO A 3 -7.386 2.118 5.640 1.00 0.00 N ATOM 28 CA PRO A 3 -6.487 3.088 5.010 1.00 0.00 C ATOM 29 C PRO A 3 -7.104 4.490 4.927 1.00 0.00 C ATOM 30 O PRO A 3 -6.420 5.435 4.551 1.00 0.00 O ATOM 31 CB PRO A 3 -6.176 2.522 3.623 1.00 0.00 C ATOM 32 CG PRO A 3 -7.404 1.695 3.278 1.00 0.00 C ATOM 33 CD PRO A 3 -7.885 1.199 4.636 1.00 0.00 C ATOM 0 HA PRO A 3 -5.581 3.220 5.602 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -6.013 3.317 2.895 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -5.274 1.911 3.635 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.164 2.294 2.776 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.158 0.868 2.612 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.974 1.155 4.664 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.521 0.189 4.826 1.00 0.00 H new ATOM 41 N GLU A 4 -8.381 4.618 5.282 1.00 0.00 N ATOM 42 CA GLU A 4 -9.123 5.873 5.364 1.00 0.00 C ATOM 43 C GLU A 4 -8.362 6.918 6.189 1.00 0.00 C ATOM 44 O GLU A 4 -8.251 8.077 5.777 1.00 0.00 O ATOM 45 CB GLU A 4 -10.478 5.563 6.029 1.00 0.00 C ATOM 46 CG GLU A 4 -11.373 6.769 6.343 1.00 0.00 C ATOM 47 CD GLU A 4 -12.390 6.412 7.429 1.00 0.00 C ATOM 48 OE1 GLU A 4 -13.330 5.629 7.172 1.00 0.00 O ATOM 49 OE2 GLU A 4 -12.258 6.932 8.565 1.00 0.00 O ATOM 0 H GLU A 4 -8.953 3.811 5.532 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.260 6.288 4.365 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.032 4.886 5.378 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.288 5.027 6.959 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.760 7.608 6.672 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.893 7.088 5.440 1.00 0.00 H new ATOM 56 N GLU A 5 -7.891 6.520 7.375 1.00 0.00 N ATOM 57 CA GLU A 5 -7.433 7.433 8.418 1.00 0.00 C ATOM 58 C GLU A 5 -5.906 7.433 8.560 1.00 0.00 C ATOM 59 O GLU A 5 -5.367 7.983 9.522 1.00 0.00 O ATOM 60 CB GLU A 5 -8.226 7.171 9.715 1.00 0.00 C ATOM 61 CG GLU A 5 -7.751 6.027 10.611 1.00 0.00 C ATOM 62 CD GLU A 5 -8.427 6.015 11.981 1.00 0.00 C ATOM 63 OE1 GLU A 5 -9.655 6.220 12.085 1.00 0.00 O ATOM 64 OE2 GLU A 5 -7.726 5.833 13.012 1.00 0.00 O ATOM 0 H GLU A 5 -7.818 5.537 7.638 1.00 0.00 H new ATOM 0 HA GLU A 5 -7.650 8.463 8.135 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.218 8.087 10.306 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.263 6.977 9.442 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -7.943 5.078 10.110 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.672 6.104 10.746 1.00 0.00 H new ATOM 71 N HIS A 6 -5.209 6.815 7.606 1.00 0.00 N ATOM 72 CA HIS A 6 -3.811 6.455 7.686 1.00 0.00 C ATOM 73 C HIS A 6 -3.115 6.935 6.427 1.00 0.00 C ATOM 74 O HIS A 6 -3.414 6.471 5.327 1.00 0.00 O ATOM 75 CB HIS A 6 -3.694 4.941 7.851 1.00 0.00 C ATOM 76 CG HIS A 6 -3.927 4.537 9.276 1.00 0.00 C ATOM 77 ND1 HIS A 6 -2.960 4.524 10.250 1.00 0.00 N ATOM 78 CD2 HIS A 6 -5.138 4.319 9.872 1.00 0.00 C ATOM 79 CE1 HIS A 6 -3.566 4.285 11.418 1.00 0.00 C ATOM 80 NE2 HIS A 6 -4.893 4.139 11.242 1.00 0.00 N ATOM 0 H HIS A 6 -5.633 6.543 6.719 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.334 6.926 8.546 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -4.418 4.444 7.205 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -2.705 4.612 7.533 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -1.960 4.670 10.109 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -6.100 4.291 9.382 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -3.061 4.218 12.370 1.00 0.00 H new ATOM 88 N PHE A 7 -2.202 7.879 6.600 1.00 0.00 N ATOM 89 CA PHE A 7 -1.375 8.426 5.548 1.00 0.00 C ATOM 90 C PHE A 7 -0.089 8.929 6.188 1.00 0.00 C ATOM 91 O PHE A 7 -0.143 9.698 7.150 1.00 0.00 O ATOM 92 CB PHE A 7 -2.119 9.576 4.840 1.00 0.00 C ATOM 93 CG PHE A 7 -2.504 9.256 3.412 1.00 0.00 C ATOM 94 CD1 PHE A 7 -1.490 8.975 2.479 1.00 0.00 C ATOM 95 CD2 PHE A 7 -3.852 9.247 3.002 1.00 0.00 C ATOM 96 CE1 PHE A 7 -1.806 8.704 1.142 1.00 0.00 C ATOM 97 CE2 PHE A 7 -4.173 8.961 1.662 1.00 0.00 C ATOM 98 CZ PHE A 7 -3.150 8.677 0.740 1.00 0.00 C ATOM 0 H PHE A 7 -2.014 8.297 7.511 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.147 7.667 4.799 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.019 9.818 5.405 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -1.489 10.465 4.848 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.458 8.968 2.797 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.636 9.459 3.714 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.020 8.517 0.425 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.204 8.960 1.342 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.400 8.437 -0.283 1.00 0.00 H new ATOM 108 N ASP A 8 1.057 8.551 5.631 1.00 0.00 N ATOM 109 CA ASP A 8 2.327 9.238 5.839 1.00 0.00 C ATOM 110 C ASP A 8 3.138 9.041 4.555 1.00 0.00 C ATOM 111 O ASP A 8 4.035 8.194 4.509 1.00 0.00 O ATOM 112 CB ASP A 8 3.038 8.720 7.101 1.00 0.00 C ATOM 113 CG ASP A 8 4.264 9.554 7.493 1.00 0.00 C ATOM 114 OD1 ASP A 8 5.062 9.973 6.623 1.00 0.00 O ATOM 115 OD2 ASP A 8 4.452 9.762 8.713 1.00 0.00 O ATOM 0 H ASP A 8 1.131 7.744 5.011 1.00 0.00 H new ATOM 0 HA ASP A 8 2.189 10.304 6.022 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.331 8.714 7.931 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.347 7.688 6.937 1.00 0.00 H new ATOM 120 N PRO A 9 2.768 9.731 3.455 1.00 0.00 N ATOM 121 CA PRO A 9 3.508 9.615 2.221 1.00 0.00 C ATOM 122 C PRO A 9 4.878 10.223 2.427 1.00 0.00 C ATOM 123 O PRO A 9 5.006 11.440 2.584 1.00 0.00 O ATOM 124 CB PRO A 9 2.730 10.330 1.114 1.00 0.00 C ATOM 125 CG PRO A 9 1.513 10.933 1.813 1.00 0.00 C ATOM 126 CD PRO A 9 1.741 10.748 3.319 1.00 0.00 C ATOM 0 HA PRO A 9 3.635 8.573 1.927 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.336 11.102 0.641 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.431 9.635 0.330 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.406 11.989 1.564 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.597 10.435 1.495 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.056 11.683 3.782 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.821 10.440 3.816 1.00 0.00 H new ATOM 134 N ASN A 10 5.901 9.384 2.354 1.00 0.00 N ATOM 135 CA ASN A 10 7.271 9.842 2.226 1.00 0.00 C ATOM 136 C ASN A 10 7.359 10.702 0.970 1.00 0.00 C ATOM 137 O ASN A 10 6.481 10.712 0.097 1.00 0.00 O ATOM 138 CB ASN A 10 8.272 8.685 2.076 1.00 0.00 C ATOM 139 CG ASN A 10 8.229 7.635 3.143 1.00 0.00 C ATOM 140 OD1 ASN A 10 7.246 6.802 3.012 1.00 0.00 O flip ATOM 141 ND2 ASN A 10 9.106 7.518 3.999 1.00 0.00 N flip ATOM 0 H ASN A 10 5.802 8.369 2.382 1.00 0.00 H new ATOM 0 HA ASN A 10 7.528 10.391 3.132 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.098 8.204 1.114 1.00 0.00 H new ATOM 0 HB3 ASN A 10 9.278 9.103 2.046 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.858 8.205 4.056 1.00 0.00 H new ATOM 0 HD22 ASN A 10 9.081 6.734 4.651 1.00 0.00 H new ATOM 148 N THR A 11 8.493 11.352 0.808 1.00 0.00 N ATOM 149 CA THR A 11 8.783 12.184 -0.347 1.00 0.00 C ATOM 150 C THR A 11 8.941 11.353 -1.628 1.00 0.00 C ATOM 151 O THR A 11 8.943 11.919 -2.722 1.00 0.00 O ATOM 152 CB THR A 11 10.023 13.009 -0.019 1.00 0.00 C ATOM 153 OG1 THR A 11 11.024 12.131 0.448 1.00 0.00 O ATOM 154 CG2 THR A 11 9.737 14.042 1.078 1.00 0.00 C ATOM 0 H THR A 11 9.254 11.318 1.486 1.00 0.00 H new ATOM 0 HA THR A 11 7.947 12.853 -0.552 1.00 0.00 H new ATOM 0 HB THR A 11 10.337 13.539 -0.918 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.832 12.641 0.664 1.00 0.00 H new ATOM 0 HG21 THR A 11 10.643 14.612 1.286 1.00 0.00 H new ATOM 0 HG22 THR A 11 8.951 14.719 0.744 1.00 0.00 H new ATOM 0 HG23 THR A 11 9.414 13.530 1.984 1.00 0.00 H new ATOM 162 N ASN A 12 9.064 10.022 -1.521 1.00 0.00 N ATOM 163 CA ASN A 12 9.101 9.121 -2.670 1.00 0.00 C ATOM 164 C ASN A 12 7.708 8.869 -3.249 1.00 0.00 C ATOM 165 O ASN A 12 7.618 8.441 -4.405 1.00 0.00 O ATOM 166 CB ASN A 12 9.709 7.758 -2.304 1.00 0.00 C ATOM 167 CG ASN A 12 11.170 7.836 -1.890 1.00 0.00 C ATOM 168 OD1 ASN A 12 12.025 8.300 -2.641 1.00 0.00 O ATOM 169 ND2 ASN A 12 11.479 7.392 -0.688 1.00 0.00 N ATOM 0 H ASN A 12 9.141 9.542 -0.624 1.00 0.00 H new ATOM 0 HA ASN A 12 9.722 9.621 -3.413 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.132 7.319 -1.490 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.617 7.087 -3.158 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.445 7.429 -0.363 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.752 7.011 -0.082 1.00 0.00 H new ATOM 176 N CYS A 13 6.623 9.053 -2.483 1.00 0.00 N ATOM 177 CA CYS A 13 5.283 8.820 -2.977 1.00 0.00 C ATOM 178 C CYS A 13 4.688 10.066 -3.630 1.00 0.00 C ATOM 179 O CYS A 13 4.979 11.202 -3.248 1.00 0.00 O ATOM 180 CB CYS A 13 4.405 8.299 -1.842 1.00 0.00 C ATOM 181 SG CYS A 13 3.988 6.558 -2.086 1.00 0.00 S ATOM 0 H CYS A 13 6.662 9.365 -1.513 1.00 0.00 H new ATOM 0 HA CYS A 13 5.329 8.063 -3.760 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.924 8.422 -0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.491 8.890 -1.785 1.00 0.00 H new ATOM 0 HG CYS A 13 2.732 6.369 -1.808 1.00 0.00 H new ATOM 186 N ASP A 14 3.805 9.831 -4.599 1.00 0.00 N ATOM 187 CA ASP A 14 3.195 10.849 -5.449 1.00 0.00 C ATOM 188 C ASP A 14 1.670 10.737 -5.449 1.00 0.00 C ATOM 189 O ASP A 14 0.977 11.726 -5.687 1.00 0.00 O ATOM 190 CB ASP A 14 3.738 10.666 -6.868 1.00 0.00 C ATOM 191 CG ASP A 14 3.233 11.755 -7.803 1.00 0.00 C ATOM 192 OD1 ASP A 14 3.777 12.885 -7.752 1.00 0.00 O ATOM 193 OD2 ASP A 14 2.366 11.480 -8.661 1.00 0.00 O ATOM 0 H ASP A 14 3.483 8.889 -4.821 1.00 0.00 H new ATOM 0 HA ASP A 14 3.445 11.838 -5.066 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.828 10.680 -6.846 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.439 9.690 -7.250 1.00 0.00 H new ATOM 198 N TYR A 15 1.132 9.548 -5.156 1.00 0.00 N ATOM 199 CA TYR A 15 -0.299 9.334 -5.001 1.00 0.00 C ATOM 200 C TYR A 15 -0.711 9.736 -3.589 1.00 0.00 C ATOM 201 O TYR A 15 0.013 9.478 -2.630 1.00 0.00 O ATOM 202 CB TYR A 15 -0.664 7.864 -5.259 1.00 0.00 C ATOM 203 CG TYR A 15 -0.629 7.387 -6.705 1.00 0.00 C ATOM 204 CD1 TYR A 15 -0.167 8.188 -7.774 1.00 0.00 C ATOM 205 CD2 TYR A 15 -1.154 6.114 -6.981 1.00 0.00 C ATOM 206 CE1 TYR A 15 -0.320 7.746 -9.104 1.00 0.00 C ATOM 207 CE2 TYR A 15 -1.319 5.674 -8.301 1.00 0.00 C ATOM 208 CZ TYR A 15 -0.930 6.500 -9.374 1.00 0.00 C ATOM 209 OH TYR A 15 -1.106 6.097 -10.662 1.00 0.00 O ATOM 0 H TYR A 15 1.688 8.704 -5.020 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.831 9.945 -5.730 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.016 7.239 -4.680 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.667 7.690 -4.869 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.303 9.139 -7.572 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.434 5.465 -6.164 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.030 8.362 -9.919 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.745 4.701 -8.496 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.342 5.146 -10.678 1.00 0.00 H new ATOM 219 N THR A 16 -1.896 10.328 -3.453 1.00 0.00 N ATOM 220 CA THR A 16 -2.398 10.817 -2.173 1.00 0.00 C ATOM 221 C THR A 16 -3.874 10.456 -1.947 1.00 0.00 C ATOM 222 O THR A 16 -4.521 11.045 -1.082 1.00 0.00 O ATOM 223 CB THR A 16 -2.096 12.322 -2.026 1.00 0.00 C ATOM 224 OG1 THR A 16 -2.680 13.112 -3.050 1.00 0.00 O ATOM 225 CG2 THR A 16 -0.598 12.639 -2.011 1.00 0.00 C ATOM 0 H THR A 16 -2.537 10.482 -4.232 1.00 0.00 H new ATOM 0 HA THR A 16 -1.866 10.304 -1.371 1.00 0.00 H new ATOM 0 HB THR A 16 -2.539 12.575 -1.063 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.456 14.055 -2.904 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.455 13.714 -1.905 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.126 12.126 -1.173 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.146 12.303 -2.944 1.00 0.00 H new ATOM 233 N ASN A 17 -4.425 9.474 -2.679 1.00 0.00 N ATOM 234 CA ASN A 17 -5.735 8.906 -2.357 1.00 0.00 C ATOM 235 C ASN A 17 -5.478 7.549 -1.725 1.00 0.00 C ATOM 236 O ASN A 17 -4.608 6.810 -2.188 1.00 0.00 O ATOM 237 CB ASN A 17 -6.632 8.653 -3.573 1.00 0.00 C ATOM 238 CG ASN A 17 -6.981 9.879 -4.397 1.00 0.00 C ATOM 239 OD1 ASN A 17 -8.069 10.437 -4.289 1.00 0.00 O ATOM 240 ND2 ASN A 17 -6.078 10.277 -5.271 1.00 0.00 N ATOM 0 H ASN A 17 -3.979 9.060 -3.498 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.248 9.624 -1.717 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.138 7.930 -4.222 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.558 8.193 -3.229 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.274 11.070 -5.882 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.183 9.792 -5.336 1.00 0.00 H new ATOM 247 N SER A 18 -6.305 7.191 -0.755 1.00 0.00 N ATOM 248 CA SER A 18 -6.251 5.934 -0.003 1.00 0.00 C ATOM 249 C SER A 18 -6.675 4.735 -0.862 1.00 0.00 C ATOM 250 O SER A 18 -6.604 3.591 -0.412 1.00 0.00 O ATOM 251 CB SER A 18 -7.140 6.026 1.256 1.00 0.00 C ATOM 252 OG SER A 18 -8.452 6.454 0.925 1.00 0.00 O ATOM 0 H SER A 18 -7.070 7.793 -0.452 1.00 0.00 H new ATOM 0 HA SER A 18 -5.215 5.776 0.297 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.184 5.053 1.746 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.696 6.721 1.968 1.00 0.00 H new ATOM 0 HG SER A 18 -8.995 6.502 1.739 1.00 0.00 H new ATOM 258 N GLN A 19 -7.143 4.994 -2.085 1.00 0.00 N ATOM 259 CA GLN A 19 -7.643 4.010 -3.020 1.00 0.00 C ATOM 260 C GLN A 19 -6.540 3.712 -4.038 1.00 0.00 C ATOM 261 O GLN A 19 -5.994 2.613 -4.010 1.00 0.00 O ATOM 262 CB GLN A 19 -8.955 4.540 -3.628 1.00 0.00 C ATOM 263 CG GLN A 19 -9.974 3.434 -3.910 1.00 0.00 C ATOM 264 CD GLN A 19 -9.413 2.368 -4.839 1.00 0.00 C ATOM 265 OE1 GLN A 19 -8.945 2.675 -5.931 1.00 0.00 O ATOM 266 NE2 GLN A 19 -9.441 1.113 -4.437 1.00 0.00 N ATOM 0 H GLN A 19 -7.181 5.943 -2.458 1.00 0.00 H new ATOM 0 HA GLN A 19 -7.889 3.060 -2.546 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -9.396 5.268 -2.947 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.732 5.066 -4.556 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.278 2.973 -2.970 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -10.868 3.870 -4.356 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.834 0.878 -3.526 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.069 0.377 -5.037 1.00 0.00 H new ATOM 275 N ASP A 20 -6.151 4.697 -4.861 1.00 0.00 N ATOM 276 CA ASP A 20 -5.108 4.557 -5.881 1.00 0.00 C ATOM 277 C ASP A 20 -3.826 4.025 -5.252 1.00 0.00 C ATOM 278 O ASP A 20 -3.307 3.016 -5.716 1.00 0.00 O ATOM 279 CB ASP A 20 -4.807 5.903 -6.562 1.00 0.00 C ATOM 280 CG ASP A 20 -5.668 6.237 -7.777 1.00 0.00 C ATOM 281 OD1 ASP A 20 -6.874 5.909 -7.812 1.00 0.00 O ATOM 282 OD2 ASP A 20 -5.154 6.918 -8.696 1.00 0.00 O ATOM 0 H ASP A 20 -6.562 5.630 -4.834 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.475 3.857 -6.632 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.927 6.697 -5.825 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.761 5.908 -6.868 1.00 0.00 H new ATOM 287 N ALA A 21 -3.313 4.678 -4.197 1.00 0.00 N ATOM 288 CA ALA A 21 -2.117 4.216 -3.505 1.00 0.00 C ATOM 289 C ALA A 21 -2.273 2.746 -3.121 1.00 0.00 C ATOM 290 O ALA A 21 -1.474 1.915 -3.541 1.00 0.00 O ATOM 291 CB ALA A 21 -1.843 5.091 -2.280 1.00 0.00 C ATOM 0 H ALA A 21 -3.716 5.531 -3.809 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.258 4.301 -4.171 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.947 4.735 -1.772 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.695 6.124 -2.596 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.692 5.038 -1.598 1.00 0.00 H new ATOM 297 N TRP A 22 -3.324 2.423 -2.363 1.00 0.00 N ATOM 298 CA TRP A 22 -3.579 1.093 -1.839 1.00 0.00 C ATOM 299 C TRP A 22 -3.594 0.047 -2.948 1.00 0.00 C ATOM 300 O TRP A 22 -2.844 -0.924 -2.885 1.00 0.00 O ATOM 301 CB TRP A 22 -4.900 1.117 -1.076 1.00 0.00 C ATOM 302 CG TRP A 22 -5.371 -0.178 -0.506 1.00 0.00 C ATOM 303 CD1 TRP A 22 -6.130 -1.086 -1.157 1.00 0.00 C ATOM 304 CD2 TRP A 22 -5.205 -0.680 0.851 1.00 0.00 C ATOM 305 NE1 TRP A 22 -6.432 -2.117 -0.292 1.00 0.00 N ATOM 306 CE2 TRP A 22 -5.902 -1.916 0.962 1.00 0.00 C ATOM 307 CE3 TRP A 22 -4.568 -0.199 2.011 1.00 0.00 C ATOM 308 CZ2 TRP A 22 -5.961 -2.641 2.160 1.00 0.00 C ATOM 309 CZ3 TRP A 22 -4.656 -0.885 3.231 1.00 0.00 C ATOM 310 CH2 TRP A 22 -5.348 -2.102 3.303 1.00 0.00 C ATOM 0 H TRP A 22 -4.036 3.102 -2.094 1.00 0.00 H new ATOM 0 HA TRP A 22 -2.773 0.810 -1.162 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -4.808 1.834 -0.260 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -5.673 1.494 -1.746 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -6.448 -1.016 -2.187 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -6.984 -2.934 -0.552 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.999 0.718 1.960 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -6.467 -3.594 2.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -4.190 -0.476 4.115 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -5.410 -2.629 4.244 1.00 0.00 H new ATOM 321 N ASP A 23 -4.445 0.198 -3.959 1.00 0.00 N ATOM 322 CA ASP A 23 -4.582 -0.785 -5.032 1.00 0.00 C ATOM 323 C ASP A 23 -3.233 -1.004 -5.719 1.00 0.00 C ATOM 324 O ASP A 23 -2.839 -2.148 -5.962 1.00 0.00 O ATOM 325 CB ASP A 23 -5.690 -0.371 -6.006 1.00 0.00 C ATOM 326 CG ASP A 23 -7.082 -0.911 -5.599 1.00 0.00 C ATOM 327 OD1 ASP A 23 -7.231 -1.680 -4.615 1.00 0.00 O ATOM 328 OD2 ASP A 23 -8.085 -0.551 -6.256 1.00 0.00 O ATOM 0 H ASP A 23 -5.060 1.006 -4.058 1.00 0.00 H new ATOM 0 HA ASP A 23 -4.885 -1.744 -4.611 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.730 0.717 -6.062 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.443 -0.733 -7.004 1.00 0.00 H new ATOM 333 N TYR A 24 -2.460 0.055 -5.956 1.00 0.00 N ATOM 334 CA TYR A 24 -1.130 -0.102 -6.512 1.00 0.00 C ATOM 335 C TYR A 24 -0.245 -0.916 -5.545 1.00 0.00 C ATOM 336 O TYR A 24 0.264 -1.973 -5.928 1.00 0.00 O ATOM 337 CB TYR A 24 -0.542 1.275 -6.851 1.00 0.00 C ATOM 338 CG TYR A 24 -0.975 1.850 -8.193 1.00 0.00 C ATOM 339 CD1 TYR A 24 -2.334 2.080 -8.490 1.00 0.00 C ATOM 340 CD2 TYR A 24 0.001 2.185 -9.150 1.00 0.00 C ATOM 341 CE1 TYR A 24 -2.706 2.637 -9.722 1.00 0.00 C ATOM 342 CE2 TYR A 24 -0.367 2.688 -10.409 1.00 0.00 C ATOM 343 CZ TYR A 24 -1.728 2.919 -10.693 1.00 0.00 C ATOM 344 OH TYR A 24 -2.098 3.445 -11.887 1.00 0.00 O ATOM 0 H TYR A 24 -2.734 1.020 -5.771 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.176 -0.666 -7.444 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.823 1.976 -6.065 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.545 1.201 -6.839 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.093 1.826 -7.765 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.047 2.054 -8.913 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.745 2.850 -9.926 1.00 0.00 H new ATOM 0 HE2 TYR A 24 0.387 2.896 -11.154 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.304 3.582 -12.444 1.00 0.00 H new ATOM 354 N CYS A 25 -0.106 -0.471 -4.287 1.00 0.00 N ATOM 355 CA CYS A 25 0.744 -1.081 -3.255 1.00 0.00 C ATOM 356 C CYS A 25 0.480 -2.581 -3.105 1.00 0.00 C ATOM 357 O CYS A 25 1.400 -3.398 -3.005 1.00 0.00 O ATOM 358 CB CYS A 25 0.467 -0.443 -1.879 1.00 0.00 C ATOM 359 SG CYS A 25 0.759 1.326 -1.662 1.00 0.00 S ATOM 0 H CYS A 25 -0.601 0.354 -3.949 1.00 0.00 H new ATOM 0 HA CYS A 25 1.773 -0.914 -3.574 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.576 -0.638 -1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.075 -0.970 -1.143 1.00 0.00 H new ATOM 0 HG CYS A 25 -0.016 1.995 -2.463 1.00 0.00 H new ATOM 364 N THR A 26 -0.803 -2.927 -3.046 1.00 0.00 N ATOM 365 CA THR A 26 -1.337 -4.251 -2.757 1.00 0.00 C ATOM 366 C THR A 26 -1.287 -5.168 -3.990 1.00 0.00 C ATOM 367 O THR A 26 -1.715 -6.326 -3.940 1.00 0.00 O ATOM 368 CB THR A 26 -2.721 -4.077 -2.131 1.00 0.00 C ATOM 369 OG1 THR A 26 -3.650 -3.492 -3.016 1.00 0.00 O ATOM 370 CG2 THR A 26 -2.651 -3.222 -0.856 1.00 0.00 C ATOM 0 H THR A 26 -1.543 -2.245 -3.210 1.00 0.00 H new ATOM 0 HA THR A 26 -0.715 -4.775 -2.031 1.00 0.00 H new ATOM 0 HB THR A 26 -3.063 -5.083 -1.888 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.534 -2.519 -3.015 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.650 -3.116 -0.434 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.999 -3.706 -0.129 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.254 -2.237 -1.100 1.00 0.00 H new ATOM 378 N ASN A 27 -0.717 -4.675 -5.099 1.00 0.00 N ATOM 379 CA ASN A 27 -0.613 -5.357 -6.381 1.00 0.00 C ATOM 380 C ASN A 27 -1.996 -5.735 -6.916 1.00 0.00 C ATOM 381 O ASN A 27 -2.160 -6.757 -7.584 1.00 0.00 O ATOM 382 CB ASN A 27 0.342 -6.553 -6.265 1.00 0.00 C ATOM 383 CG ASN A 27 0.955 -6.904 -7.605 1.00 0.00 C ATOM 384 OD1 ASN A 27 1.851 -6.211 -8.073 1.00 0.00 O ATOM 385 ND2 ASN A 27 0.552 -7.986 -8.239 1.00 0.00 N ATOM 0 H ASN A 27 -0.298 -3.745 -5.119 1.00 0.00 H new ATOM 0 HA ASN A 27 -0.184 -4.679 -7.119 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.133 -6.321 -5.551 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.198 -7.415 -5.873 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.986 -8.250 -9.123 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.194 -8.560 -7.845 1.00 0.00 H new ATOM 392 N TYR A 28 -3.006 -4.926 -6.595 1.00 0.00 N ATOM 393 CA TYR A 28 -4.285 -4.896 -7.283 1.00 0.00 C ATOM 394 C TYR A 28 -4.078 -4.378 -8.708 1.00 0.00 C ATOM 395 O TYR A 28 -4.628 -4.936 -9.654 1.00 0.00 O ATOM 396 CB TYR A 28 -5.233 -3.989 -6.493 1.00 0.00 C ATOM 397 CG TYR A 28 -6.669 -4.060 -6.918 1.00 0.00 C ATOM 398 CD1 TYR A 28 -7.516 -5.016 -6.357 1.00 0.00 C ATOM 399 CD2 TYR A 28 -7.167 -3.143 -7.852 1.00 0.00 C ATOM 400 CE1 TYR A 28 -8.835 -5.119 -6.808 1.00 0.00 C ATOM 401 CE2 TYR A 28 -8.487 -3.227 -8.312 1.00 0.00 C ATOM 402 CZ TYR A 28 -9.335 -4.232 -7.792 1.00 0.00 C ATOM 403 OH TYR A 28 -10.632 -4.325 -8.199 1.00 0.00 O ATOM 0 H TYR A 28 -2.950 -4.257 -5.827 1.00 0.00 H new ATOM 0 HA TYR A 28 -4.720 -5.893 -7.347 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.168 -4.250 -5.437 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.891 -2.958 -6.588 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -7.155 -5.672 -5.579 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.523 -2.359 -8.223 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.480 -5.884 -6.401 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -8.853 -2.533 -9.054 1.00 0.00 H new ATOM 0 HH TYR A 28 -10.812 -3.641 -8.878 1.00 0.00 H new ATOM 413 N ILE A 29 -3.221 -3.364 -8.858 1.00 0.00 N ATOM 414 CA ILE A 29 -2.783 -2.798 -10.124 1.00 0.00 C ATOM 415 C ILE A 29 -1.302 -3.153 -10.232 1.00 0.00 C ATOM 416 O ILE A 29 -0.493 -2.713 -9.408 1.00 0.00 O ATOM 417 CB ILE A 29 -3.070 -1.279 -10.160 1.00 0.00 C ATOM 418 CG1 ILE A 29 -4.593 -1.014 -10.104 1.00 0.00 C ATOM 419 CG2 ILE A 29 -2.436 -0.606 -11.388 1.00 0.00 C ATOM 420 CD1 ILE A 29 -5.373 -1.192 -11.413 1.00 0.00 C ATOM 0 H ILE A 29 -2.797 -2.897 -8.057 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.319 -3.198 -10.985 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.609 -0.834 -9.278 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.027 -1.679 -9.357 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.748 0.006 -9.752 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.661 0.460 -11.375 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.356 -0.749 -11.364 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.841 -1.052 -12.297 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.428 -0.977 -11.240 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.982 -0.508 -12.166 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.265 -2.218 -11.764 1.00 0.00 H new ATOM 432 N VAL A 30 -0.940 -3.998 -11.196 1.00 0.00 N ATOM 433 CA VAL A 30 0.457 -4.255 -11.521 1.00 0.00 C ATOM 434 C VAL A 30 1.101 -2.938 -11.938 1.00 0.00 C ATOM 435 O VAL A 30 0.604 -2.241 -12.822 1.00 0.00 O ATOM 436 CB VAL A 30 0.582 -5.360 -12.579 1.00 0.00 C ATOM 437 CG1 VAL A 30 1.953 -5.414 -13.270 1.00 0.00 C ATOM 438 CG2 VAL A 30 0.393 -6.698 -11.864 1.00 0.00 C ATOM 0 H VAL A 30 -1.604 -4.519 -11.769 1.00 0.00 H new ATOM 0 HA VAL A 30 0.992 -4.632 -10.650 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.164 -5.153 -13.346 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.960 -6.221 -14.003 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.145 -4.466 -13.772 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.729 -5.594 -12.526 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.475 -7.511 -12.585 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.160 -6.813 -11.099 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.592 -6.725 -11.397 1.00 0.00 H new ATOM 448 N ASN A 31 2.189 -2.591 -11.255 1.00 0.00 N ATOM 449 CA ASN A 31 2.881 -1.311 -11.393 1.00 0.00 C ATOM 450 C ASN A 31 4.352 -1.324 -10.936 1.00 0.00 C ATOM 451 O ASN A 31 5.037 -0.328 -11.163 1.00 0.00 O ATOM 452 CB ASN A 31 2.119 -0.204 -10.646 1.00 0.00 C ATOM 453 CG ASN A 31 2.331 -0.246 -9.139 1.00 0.00 C ATOM 454 OD1 ASN A 31 3.084 0.549 -8.597 1.00 0.00 O ATOM 455 ND2 ASN A 31 1.663 -1.146 -8.434 1.00 0.00 N ATOM 0 H ASN A 31 2.626 -3.209 -10.571 1.00 0.00 H new ATOM 0 HA ASN A 31 2.898 -1.110 -12.464 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.437 0.767 -11.025 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.054 -0.296 -10.860 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.773 -1.184 -7.421 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.039 -1.801 -8.904 1.00 0.00 H new ATOM 462 N SER A 32 4.865 -2.425 -10.374 1.00 0.00 N ATOM 463 CA SER A 32 6.155 -2.542 -9.678 1.00 0.00 C ATOM 464 C SER A 32 6.097 -1.891 -8.283 1.00 0.00 C ATOM 465 O SER A 32 5.043 -1.442 -7.849 1.00 0.00 O ATOM 466 CB SER A 32 7.344 -2.054 -10.537 1.00 0.00 C ATOM 467 OG SER A 32 7.423 -2.778 -11.758 1.00 0.00 O ATOM 0 H SER A 32 4.362 -3.312 -10.393 1.00 0.00 H new ATOM 0 HA SER A 32 6.344 -3.603 -9.518 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.232 -0.990 -10.748 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.273 -2.173 -9.979 1.00 0.00 H new ATOM 0 HG SER A 32 8.182 -2.450 -12.284 1.00 0.00 H new ATOM 473 N SER A 33 7.204 -1.938 -7.532 1.00 0.00 N ATOM 474 CA SER A 33 7.455 -1.449 -6.178 1.00 0.00 C ATOM 475 C SER A 33 6.574 -2.096 -5.092 1.00 0.00 C ATOM 476 O SER A 33 6.806 -1.909 -3.895 1.00 0.00 O ATOM 477 CB SER A 33 7.375 0.073 -6.218 1.00 0.00 C ATOM 478 OG SER A 33 8.008 0.668 -5.103 1.00 0.00 O ATOM 0 H SER A 33 8.045 -2.374 -7.909 1.00 0.00 H new ATOM 0 HA SER A 33 8.454 -1.755 -5.867 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.840 0.436 -7.135 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.330 0.380 -6.247 1.00 0.00 H new ATOM 0 HG SER A 33 7.946 0.066 -4.332 1.00 0.00 H new ATOM 484 N CYS A 34 5.617 -2.922 -5.504 1.00 0.00 N ATOM 485 CA CYS A 34 4.600 -3.538 -4.667 1.00 0.00 C ATOM 486 C CYS A 34 5.223 -4.372 -3.547 1.00 0.00 C ATOM 487 O CYS A 34 6.356 -4.847 -3.661 1.00 0.00 O ATOM 488 CB CYS A 34 3.705 -4.406 -5.552 1.00 0.00 C ATOM 489 SG CYS A 34 4.620 -5.590 -6.582 1.00 0.00 S ATOM 0 H CYS A 34 5.528 -3.192 -6.484 1.00 0.00 H new ATOM 0 HA CYS A 34 4.009 -2.757 -4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.006 -4.953 -4.920 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.112 -3.759 -6.198 1.00 0.00 H new ATOM 0 HG CYS A 34 4.367 -6.800 -6.181 1.00 0.00 H new ATOM 494 N GLY A 35 4.455 -4.585 -2.483 1.00 0.00 N ATOM 495 CA GLY A 35 4.937 -5.211 -1.263 1.00 0.00 C ATOM 496 C GLY A 35 4.955 -4.197 -0.130 1.00 0.00 C ATOM 497 O GLY A 35 4.374 -3.113 -0.246 1.00 0.00 O ATOM 0 H GLY A 35 3.470 -4.324 -2.446 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.297 -6.052 -0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.939 -5.610 -1.421 1.00 0.00 H new ATOM 501 N GLU A 36 5.567 -4.562 0.998 1.00 0.00 N ATOM 502 CA GLU A 36 5.455 -3.778 2.222 1.00 0.00 C ATOM 503 C GLU A 36 6.094 -2.400 2.096 1.00 0.00 C ATOM 504 O GLU A 36 5.655 -1.468 2.757 1.00 0.00 O ATOM 505 CB GLU A 36 5.979 -4.561 3.416 1.00 0.00 C ATOM 506 CG GLU A 36 7.482 -4.778 3.600 1.00 0.00 C ATOM 507 CD GLU A 36 7.666 -5.795 4.738 1.00 0.00 C ATOM 508 OE1 GLU A 36 7.379 -6.995 4.502 1.00 0.00 O ATOM 509 OE2 GLU A 36 7.872 -5.410 5.913 1.00 0.00 O ATOM 0 H GLU A 36 6.145 -5.398 1.086 1.00 0.00 H new ATOM 0 HA GLU A 36 4.395 -3.591 2.395 1.00 0.00 H new ATOM 0 HB2 GLU A 36 5.613 -4.063 4.314 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.513 -5.546 3.385 1.00 0.00 H new ATOM 0 HG2 GLU A 36 7.932 -5.148 2.679 1.00 0.00 H new ATOM 0 HG3 GLU A 36 7.978 -3.838 3.842 1.00 0.00 H new ATOM 516 N ILE A 37 7.067 -2.266 1.198 1.00 0.00 N ATOM 517 CA ILE A 37 7.646 -1.008 0.755 1.00 0.00 C ATOM 518 C ILE A 37 6.572 -0.039 0.285 1.00 0.00 C ATOM 519 O ILE A 37 6.459 1.026 0.865 1.00 0.00 O ATOM 520 CB ILE A 37 8.676 -1.260 -0.350 1.00 0.00 C ATOM 521 CG1 ILE A 37 9.727 -2.247 0.195 1.00 0.00 C ATOM 522 CG2 ILE A 37 9.305 0.090 -0.774 1.00 0.00 C ATOM 523 CD1 ILE A 37 9.576 -3.683 -0.319 1.00 0.00 C ATOM 0 H ILE A 37 7.491 -3.073 0.740 1.00 0.00 H new ATOM 0 HA ILE A 37 8.151 -0.548 1.604 1.00 0.00 H new ATOM 0 HB ILE A 37 8.217 -1.698 -1.236 1.00 0.00 H new ATOM 0 HG12 ILE A 37 10.720 -1.883 -0.068 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.669 -2.256 1.283 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.040 -0.082 -1.561 1.00 0.00 H new ATOM 0 HG22 ILE A 37 8.525 0.754 -1.145 1.00 0.00 H new ATOM 0 HG23 ILE A 37 9.794 0.549 0.085 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.356 -4.309 0.115 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.598 -4.071 -0.033 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.666 -3.692 -1.405 1.00 0.00 H new ATOM 535 N CYS A 38 5.799 -0.363 -0.756 1.00 0.00 N ATOM 536 CA CYS A 38 4.879 0.622 -1.316 1.00 0.00 C ATOM 537 C CYS A 38 3.815 1.014 -0.283 1.00 0.00 C ATOM 538 O CYS A 38 3.418 2.174 -0.212 1.00 0.00 O ATOM 539 CB CYS A 38 4.268 0.096 -2.611 1.00 0.00 C ATOM 540 SG CYS A 38 3.542 1.380 -3.662 1.00 0.00 S ATOM 0 H CYS A 38 5.792 -1.274 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 38 5.430 1.529 -1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.038 -0.429 -3.176 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.498 -0.636 -2.366 1.00 0.00 H new ATOM 0 HG CYS A 38 2.360 1.688 -3.217 1.00 0.00 H new ATOM 545 N CYS A 39 3.410 0.067 0.574 1.00 0.00 N ATOM 546 CA CYS A 39 2.665 0.359 1.785 1.00 0.00 C ATOM 547 C CYS A 39 3.396 1.431 2.590 1.00 0.00 C ATOM 548 O CYS A 39 2.839 2.504 2.764 1.00 0.00 O ATOM 549 CB CYS A 39 2.453 -0.924 2.589 1.00 0.00 C ATOM 550 SG CYS A 39 1.866 -2.378 1.677 1.00 0.00 S ATOM 0 H CYS A 39 3.596 -0.926 0.437 1.00 0.00 H new ATOM 0 HA CYS A 39 1.679 0.750 1.532 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.397 -1.183 3.069 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.739 -0.712 3.384 1.00 0.00 H new ATOM 0 HG CYS A 39 0.618 -2.212 1.352 1.00 0.00 H new ATOM 555 N ASN A 40 4.626 1.166 3.033 1.00 0.00 N ATOM 556 CA ASN A 40 5.447 2.079 3.826 1.00 0.00 C ATOM 557 C ASN A 40 5.678 3.427 3.135 1.00 0.00 C ATOM 558 O ASN A 40 5.961 4.417 3.808 1.00 0.00 O ATOM 559 CB ASN A 40 6.831 1.452 4.083 1.00 0.00 C ATOM 560 CG ASN A 40 6.977 0.917 5.488 1.00 0.00 C ATOM 561 OD1 ASN A 40 6.107 0.006 5.873 1.00 0.00 O flip ATOM 562 ND2 ASN A 40 7.876 1.299 6.229 1.00 0.00 N flip ATOM 0 H ASN A 40 5.093 0.279 2.842 1.00 0.00 H new ATOM 0 HA ASN A 40 4.900 2.249 4.754 1.00 0.00 H new ATOM 0 HB2 ASN A 40 6.997 0.643 3.372 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.603 2.199 3.901 1.00 0.00 H new ATOM 0 HD21 ASN A 40 8.537 2.006 5.907 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.963 0.910 7.168 1.00 0.00 H new ATOM 569 N ASP A 41 5.648 3.463 1.800 1.00 0.00 N ATOM 570 CA ASP A 41 5.966 4.635 1.013 1.00 0.00 C ATOM 571 C ASP A 41 4.842 5.668 1.140 1.00 0.00 C ATOM 572 O ASP A 41 5.141 6.865 1.122 1.00 0.00 O ATOM 573 CB ASP A 41 6.176 4.328 -0.473 1.00 0.00 C ATOM 574 CG ASP A 41 7.473 3.657 -0.902 1.00 0.00 C ATOM 575 OD1 ASP A 41 8.544 4.027 -0.378 1.00 0.00 O ATOM 576 OD2 ASP A 41 7.441 2.966 -1.949 1.00 0.00 O ATOM 0 H ASP A 41 5.395 2.654 1.233 1.00 0.00 H new ATOM 0 HA ASP A 41 6.905 5.022 1.408 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.352 3.694 -0.800 1.00 0.00 H new ATOM 0 HB3 ASP A 41 6.092 5.267 -1.020 1.00 0.00 H new ATOM 581 N CYS A 42 3.579 5.228 1.263 1.00 0.00 N ATOM 582 CA CYS A 42 2.386 6.083 1.298 1.00 0.00 C ATOM 583 C CYS A 42 1.697 6.077 2.667 1.00 0.00 C ATOM 584 O CYS A 42 1.118 7.082 3.085 1.00 0.00 O ATOM 585 CB CYS A 42 1.362 5.639 0.239 1.00 0.00 C ATOM 586 SG CYS A 42 0.895 6.932 -0.934 1.00 0.00 S ATOM 0 H CYS A 42 3.355 4.236 1.343 1.00 0.00 H new ATOM 0 HA CYS A 42 2.736 7.094 1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.772 4.794 -0.314 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.465 5.283 0.745 1.00 0.00 H new ATOM 0 HG CYS A 42 0.591 6.392 -2.077 1.00 0.00 H new ATOM 591 N PHE A 43 1.684 4.931 3.338 1.00 0.00 N ATOM 592 CA PHE A 43 0.994 4.701 4.589 1.00 0.00 C ATOM 593 C PHE A 43 2.019 4.722 5.709 1.00 0.00 C ATOM 594 O PHE A 43 3.129 4.203 5.579 1.00 0.00 O ATOM 595 CB PHE A 43 0.270 3.343 4.559 1.00 0.00 C ATOM 596 CG PHE A 43 -0.905 3.292 3.610 1.00 0.00 C ATOM 597 CD1 PHE A 43 -2.120 3.881 3.991 1.00 0.00 C ATOM 598 CD2 PHE A 43 -0.787 2.689 2.343 1.00 0.00 C ATOM 599 CE1 PHE A 43 -3.210 3.885 3.109 1.00 0.00 C ATOM 600 CE2 PHE A 43 -1.889 2.656 1.471 1.00 0.00 C ATOM 601 CZ PHE A 43 -3.105 3.251 1.857 1.00 0.00 C ATOM 0 H PHE A 43 2.178 4.103 3.005 1.00 0.00 H new ATOM 0 HA PHE A 43 0.247 5.479 4.749 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.984 2.569 4.278 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.078 3.106 5.564 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -2.216 4.333 4.967 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.153 2.251 2.040 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -4.130 4.375 3.391 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.803 2.176 0.508 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.956 3.221 1.193 1.00 0.00 H new ATOM 611 N ASP A 44 1.584 5.228 6.857 1.00 0.00 N ATOM 612 CA ASP A 44 2.288 5.037 8.112 1.00 0.00 C ATOM 613 C ASP A 44 2.352 3.567 8.475 1.00 0.00 C ATOM 614 O ASP A 44 1.781 2.678 7.835 1.00 0.00 O ATOM 615 CB ASP A 44 1.609 5.766 9.273 1.00 0.00 C ATOM 616 CG ASP A 44 0.142 5.374 9.376 1.00 0.00 C ATOM 617 OD1 ASP A 44 -0.689 5.899 8.607 1.00 0.00 O ATOM 618 OD2 ASP A 44 -0.156 4.452 10.164 1.00 0.00 O ATOM 0 H ASP A 44 0.732 5.782 6.940 1.00 0.00 H new ATOM 0 HA ASP A 44 3.287 5.445 7.961 1.00 0.00 H new ATOM 0 HB2 ASP A 44 2.120 5.528 10.206 1.00 0.00 H new ATOM 0 HB3 ASP A 44 1.693 6.843 9.130 1.00 0.00 H new ATOM 623 N GLU A 45 3.064 3.336 9.563 1.00 0.00 N ATOM 624 CA GLU A 45 3.382 1.995 10.020 1.00 0.00 C ATOM 625 C GLU A 45 2.125 1.258 10.497 1.00 0.00 C ATOM 626 O GLU A 45 2.037 0.040 10.333 1.00 0.00 O ATOM 627 CB GLU A 45 4.442 2.044 11.116 1.00 0.00 C ATOM 628 CG GLU A 45 5.123 0.681 11.286 1.00 0.00 C ATOM 629 CD GLU A 45 5.976 0.660 12.544 1.00 0.00 C ATOM 630 OE1 GLU A 45 5.419 0.325 13.622 1.00 0.00 O ATOM 631 OE2 GLU A 45 7.185 0.956 12.448 1.00 0.00 O ATOM 0 H GLU A 45 3.439 4.076 10.157 1.00 0.00 H new ATOM 0 HA GLU A 45 3.788 1.435 9.177 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.189 2.799 10.871 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.982 2.344 12.058 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.369 -0.104 11.339 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.744 0.468 10.416 1.00 0.00 H new ATOM 638 N THR A 46 1.150 1.955 11.081 1.00 0.00 N ATOM 639 CA THR A 46 -0.099 1.339 11.496 1.00 0.00 C ATOM 640 C THR A 46 -0.917 0.986 10.255 1.00 0.00 C ATOM 641 O THR A 46 -1.300 -0.175 10.093 1.00 0.00 O ATOM 642 CB THR A 46 -0.851 2.262 12.465 1.00 0.00 C ATOM 643 OG1 THR A 46 -0.037 2.534 13.590 1.00 0.00 O ATOM 644 CG2 THR A 46 -2.173 1.629 12.911 1.00 0.00 C ATOM 0 H THR A 46 1.208 2.954 11.276 1.00 0.00 H new ATOM 0 HA THR A 46 0.094 0.414 12.040 1.00 0.00 H new ATOM 0 HB THR A 46 -1.080 3.194 11.949 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.518 3.125 14.207 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.686 2.303 13.597 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.803 1.450 12.040 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.972 0.683 13.414 1.00 0.00 H new ATOM 652 N GLY A 47 -1.169 1.951 9.366 1.00 0.00 N ATOM 653 CA GLY A 47 -1.921 1.774 8.131 1.00 0.00 C ATOM 654 C GLY A 47 -1.356 0.627 7.309 1.00 0.00 C ATOM 655 O GLY A 47 -2.108 -0.250 6.863 1.00 0.00 O ATOM 0 H GLY A 47 -0.842 2.908 9.496 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.968 1.579 8.363 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.890 2.694 7.547 1.00 0.00 H new ATOM 659 N THR A 48 -0.030 0.591 7.191 1.00 0.00 N ATOM 660 CA THR A 48 0.723 -0.425 6.494 1.00 0.00 C ATOM 661 C THR A 48 0.324 -1.832 6.911 1.00 0.00 C ATOM 662 O THR A 48 0.224 -2.656 6.013 1.00 0.00 O ATOM 663 CB THR A 48 2.230 -0.145 6.666 1.00 0.00 C ATOM 664 OG1 THR A 48 2.597 0.924 5.828 1.00 0.00 O ATOM 665 CG2 THR A 48 3.147 -1.313 6.311 1.00 0.00 C ATOM 0 H THR A 48 0.568 1.308 7.602 1.00 0.00 H new ATOM 0 HA THR A 48 0.487 -0.376 5.431 1.00 0.00 H new ATOM 0 HB THR A 48 2.361 0.066 7.727 1.00 0.00 H new ATOM 0 HG1 THR A 48 2.432 1.773 6.289 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.186 -1.020 6.464 1.00 0.00 H new ATOM 0 HG22 THR A 48 2.913 -2.166 6.948 1.00 0.00 H new ATOM 0 HG23 THR A 48 2.998 -1.588 5.267 1.00 0.00 H new ATOM 673 N GLY A 49 0.062 -2.159 8.180 1.00 0.00 N ATOM 674 CA GLY A 49 -0.090 -3.566 8.562 1.00 0.00 C ATOM 675 C GLY A 49 -1.204 -4.286 7.793 1.00 0.00 C ATOM 676 O GLY A 49 -1.103 -5.484 7.523 1.00 0.00 O ATOM 0 H GLY A 49 -0.047 -1.489 8.942 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.853 -4.085 8.392 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.299 -3.625 9.630 1.00 0.00 H new ATOM 680 N ALA A 50 -2.255 -3.564 7.414 1.00 0.00 N ATOM 681 CA ALA A 50 -3.346 -4.035 6.576 1.00 0.00 C ATOM 682 C ALA A 50 -2.979 -4.039 5.098 1.00 0.00 C ATOM 683 O ALA A 50 -3.311 -4.972 4.376 1.00 0.00 O ATOM 684 CB ALA A 50 -4.495 -3.062 6.747 1.00 0.00 C ATOM 0 H ALA A 50 -2.371 -2.591 7.697 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.593 -5.054 6.874 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -5.337 -3.381 6.132 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.799 -3.038 7.794 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -4.177 -2.066 6.438 1.00 0.00 H new ATOM 690 N CYS A 51 -2.325 -2.976 4.632 1.00 0.00 N ATOM 691 CA CYS A 51 -1.919 -2.839 3.251 1.00 0.00 C ATOM 692 C CYS A 51 -0.949 -3.981 2.932 1.00 0.00 C ATOM 693 O CYS A 51 -1.041 -4.623 1.890 1.00 0.00 O ATOM 694 CB CYS A 51 -1.332 -1.440 3.057 1.00 0.00 C ATOM 695 SG CYS A 51 -1.191 -0.886 1.342 1.00 0.00 S ATOM 0 H CYS A 51 -2.064 -2.182 5.216 1.00 0.00 H new ATOM 0 HA CYS A 51 -2.750 -2.923 2.551 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.951 -0.727 3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.342 -1.414 3.511 1.00 0.00 H new ATOM 0 HG CYS A 51 -1.345 0.404 1.289 1.00 0.00 H new ATOM 700 N ARG A 52 -0.089 -4.332 3.895 1.00 0.00 N ATOM 701 CA ARG A 52 0.739 -5.514 3.845 1.00 0.00 C ATOM 702 C ARG A 52 -0.112 -6.751 3.701 1.00 0.00 C ATOM 703 O ARG A 52 0.224 -7.525 2.832 1.00 0.00 O ATOM 704 CB ARG A 52 1.663 -5.681 5.046 1.00 0.00 C ATOM 705 CG ARG A 52 2.762 -4.624 5.060 1.00 0.00 C ATOM 706 CD ARG A 52 3.733 -4.757 6.237 1.00 0.00 C ATOM 707 NE ARG A 52 4.648 -5.899 6.091 1.00 0.00 N ATOM 708 CZ ARG A 52 5.235 -6.572 7.087 1.00 0.00 C ATOM 709 NH1 ARG A 52 5.056 -6.229 8.361 1.00 0.00 N ATOM 710 NH2 ARG A 52 5.993 -7.612 6.801 1.00 0.00 N ATOM 0 H ARG A 52 0.044 -3.782 4.744 1.00 0.00 H new ATOM 0 HA ARG A 52 1.377 -5.381 2.972 1.00 0.00 H new ATOM 0 HB2 ARG A 52 1.081 -5.614 5.965 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.112 -6.674 5.025 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.324 -4.686 4.128 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.303 -3.636 5.090 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.315 -3.840 6.328 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.165 -4.867 7.161 1.00 0.00 H new ATOM 0 HE ARG A 52 4.855 -6.207 5.141 1.00 0.00 H new ATOM 0 HH11 ARG A 52 4.459 -5.436 8.597 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.515 -6.759 9.101 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.126 -7.895 5.830 1.00 0.00 H new ATOM 0 HH22 ARG A 52 6.447 -8.134 7.551 1.00 0.00 H new ATOM 724 N ALA A 53 -1.178 -6.961 4.479 1.00 0.00 N ATOM 725 CA ALA A 53 -2.032 -8.139 4.303 1.00 0.00 C ATOM 726 C ALA A 53 -2.529 -8.252 2.859 1.00 0.00 C ATOM 727 O ALA A 53 -2.370 -9.295 2.225 1.00 0.00 O ATOM 728 CB ALA A 53 -3.221 -8.142 5.263 1.00 0.00 C ATOM 0 H ALA A 53 -1.469 -6.336 5.231 1.00 0.00 H new ATOM 0 HA ALA A 53 -1.413 -9.006 4.535 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.823 -9.035 5.093 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -2.859 -8.139 6.291 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -3.830 -7.255 5.090 1.00 0.00 H new ATOM 734 N GLN A 54 -3.065 -7.163 2.301 1.00 0.00 N ATOM 735 CA GLN A 54 -3.515 -7.119 0.911 1.00 0.00 C ATOM 736 C GLN A 54 -2.343 -7.234 -0.089 1.00 0.00 C ATOM 737 O GLN A 54 -2.587 -7.384 -1.283 1.00 0.00 O ATOM 738 CB GLN A 54 -4.319 -5.830 0.689 1.00 0.00 C ATOM 739 CG GLN A 54 -5.242 -5.796 -0.548 1.00 0.00 C ATOM 740 CD GLN A 54 -6.556 -6.574 -0.396 1.00 0.00 C ATOM 741 OE1 GLN A 54 -7.014 -6.869 0.707 1.00 0.00 O ATOM 742 NE2 GLN A 54 -7.233 -6.910 -1.485 1.00 0.00 N ATOM 0 H GLN A 54 -3.199 -6.286 2.804 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.153 -7.983 0.724 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -4.929 -5.652 1.574 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.617 -4.999 0.614 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.477 -4.757 -0.780 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -4.696 -6.197 -1.402 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -6.867 -6.673 -2.407 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -8.120 -7.406 -1.401 1.00 0.00 H new ATOM 751 N ALA A 55 -1.081 -7.201 0.343 1.00 0.00 N ATOM 752 CA ALA A 55 0.075 -7.554 -0.474 1.00 0.00 C ATOM 753 C ALA A 55 0.665 -8.922 -0.076 1.00 0.00 C ATOM 754 O ALA A 55 1.456 -9.492 -0.820 1.00 0.00 O ATOM 755 CB ALA A 55 1.148 -6.464 -0.344 1.00 0.00 C ATOM 0 H ALA A 55 -0.832 -6.922 1.292 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.257 -7.628 -1.510 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.011 -6.729 -0.955 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.742 -5.511 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.454 -6.377 0.699 1.00 0.00 H new ATOM 761 N PHE A 56 0.297 -9.491 1.067 1.00 0.00 N ATOM 762 CA PHE A 56 0.934 -10.649 1.670 1.00 0.00 C ATOM 763 C PHE A 56 0.158 -11.895 1.259 1.00 0.00 C ATOM 764 O PHE A 56 0.683 -12.748 0.545 1.00 0.00 O ATOM 765 CB PHE A 56 0.971 -10.517 3.205 1.00 0.00 C ATOM 766 CG PHE A 56 1.607 -11.734 3.869 1.00 0.00 C ATOM 767 CD1 PHE A 56 2.844 -12.243 3.418 1.00 0.00 C ATOM 768 CD2 PHE A 56 0.906 -12.433 4.870 1.00 0.00 C ATOM 769 CE1 PHE A 56 3.377 -13.418 3.974 1.00 0.00 C ATOM 770 CE2 PHE A 56 1.431 -13.619 5.415 1.00 0.00 C ATOM 771 CZ PHE A 56 2.668 -14.111 4.967 1.00 0.00 C ATOM 0 H PHE A 56 -0.486 -9.141 1.619 1.00 0.00 H new ATOM 0 HA PHE A 56 1.965 -10.722 1.323 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.530 -9.622 3.478 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -0.043 -10.387 3.582 1.00 0.00 H new ATOM 0 HD1 PHE A 56 3.385 -11.725 2.640 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.043 -12.056 5.222 1.00 0.00 H new ATOM 0 HE1 PHE A 56 4.334 -13.788 3.637 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.883 -14.151 6.178 1.00 0.00 H new ATOM 0 HZ PHE A 56 3.072 -15.021 5.386 1.00 0.00 H new ATOM 781 N GLY A 57 -1.097 -11.972 1.701 1.00 0.00 N ATOM 782 CA GLY A 57 -2.027 -13.059 1.443 1.00 0.00 C ATOM 783 C GLY A 57 -3.214 -12.549 0.638 1.00 0.00 C ATOM 784 O GLY A 57 -4.342 -12.564 1.131 1.00 0.00 O ATOM 0 H GLY A 57 -1.508 -11.238 2.278 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.524 -13.857 0.898 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.372 -13.485 2.385 1.00 0.00 H new ATOM 788 N ASN A 58 -2.963 -12.044 -0.573 1.00 0.00 N ATOM 789 CA ASN A 58 -3.971 -11.553 -1.505 1.00 0.00 C ATOM 790 C ASN A 58 -3.491 -11.799 -2.949 1.00 0.00 C ATOM 791 O ASN A 58 -3.686 -12.902 -3.459 1.00 0.00 O ATOM 792 CB ASN A 58 -4.238 -10.077 -1.193 1.00 0.00 C ATOM 793 CG ASN A 58 -5.127 -9.425 -2.246 1.00 0.00 C ATOM 794 OD1 ASN A 58 -6.242 -9.869 -2.500 1.00 0.00 O ATOM 795 ND2 ASN A 58 -4.638 -8.387 -2.906 1.00 0.00 N ATOM 0 H ASN A 58 -2.015 -11.965 -0.941 1.00 0.00 H new ATOM 0 HA ASN A 58 -4.916 -12.086 -1.398 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -4.712 -9.993 -0.215 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -3.291 -9.541 -1.135 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -5.190 -7.943 -3.639 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -3.709 -8.031 -2.681 1.00 0.00 H new ATOM 802 N SER A 59 -2.831 -10.829 -3.606 1.00 0.00 N ATOM 803 CA SER A 59 -2.538 -10.858 -5.044 1.00 0.00 C ATOM 804 C SER A 59 -1.090 -10.530 -5.411 1.00 0.00 C ATOM 805 O SER A 59 -0.723 -10.692 -6.579 1.00 0.00 O ATOM 806 CB SER A 59 -3.448 -9.844 -5.741 1.00 0.00 C ATOM 807 OG SER A 59 -3.375 -9.956 -7.152 1.00 0.00 O ATOM 0 H SER A 59 -2.482 -9.990 -3.142 1.00 0.00 H new ATOM 0 HA SER A 59 -2.712 -11.884 -5.369 1.00 0.00 H new ATOM 0 HB2 SER A 59 -4.478 -9.996 -5.417 1.00 0.00 H new ATOM 0 HB3 SER A 59 -3.165 -8.835 -5.441 1.00 0.00 H new ATOM 0 HG SER A 59 -2.481 -10.265 -7.410 1.00 0.00 H new ATOM 813 N CYS A 60 -0.271 -10.018 -4.494 1.00 0.00 N ATOM 814 CA CYS A 60 1.157 -9.930 -4.752 1.00 0.00 C ATOM 815 C CYS A 60 1.771 -11.295 -4.440 1.00 0.00 C ATOM 816 O CYS A 60 1.182 -12.097 -3.702 1.00 0.00 O ATOM 817 CB CYS A 60 1.782 -8.800 -3.940 1.00 0.00 C ATOM 818 SG CYS A 60 3.287 -8.120 -4.673 1.00 0.00 S ATOM 0 H CYS A 60 -0.568 -9.665 -3.584 1.00 0.00 H new ATOM 0 HA CYS A 60 1.352 -9.687 -5.796 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.051 -8.000 -3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.010 -9.168 -2.940 1.00 0.00 H new ATOM 0 HG CYS A 60 4.321 -8.528 -3.998 1.00 0.00 H new ATOM 823 N LEU A 61 2.944 -11.572 -5.004 1.00 0.00 N ATOM 824 CA LEU A 61 3.629 -12.843 -4.821 1.00 0.00 C ATOM 825 C LEU A 61 4.384 -12.784 -3.494 1.00 0.00 C ATOM 826 O LEU A 61 3.975 -13.414 -2.515 1.00 0.00 O ATOM 827 CB LEU A 61 4.522 -13.094 -6.047 1.00 0.00 C ATOM 828 CG LEU A 61 5.099 -14.509 -6.227 1.00 0.00 C ATOM 829 CD1 LEU A 61 5.893 -15.040 -5.031 1.00 0.00 C ATOM 830 CD2 LEU A 61 3.991 -15.486 -6.616 1.00 0.00 C ATOM 0 H LEU A 61 3.446 -10.916 -5.603 1.00 0.00 H new ATOM 0 HA LEU A 61 2.945 -13.690 -4.759 1.00 0.00 H new ATOM 0 HB2 LEU A 61 3.945 -12.850 -6.939 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.356 -12.393 -6.005 1.00 0.00 H new ATOM 0 HG LEU A 61 5.828 -14.425 -7.033 1.00 0.00 H new ATOM 0 HD11 LEU A 61 6.259 -16.043 -5.253 1.00 0.00 H new ATOM 0 HD12 LEU A 61 6.738 -14.381 -4.834 1.00 0.00 H new ATOM 0 HD13 LEU A 61 5.248 -15.075 -4.153 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.413 -16.483 -6.740 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.233 -15.507 -5.833 1.00 0.00 H new ATOM 0 HD23 LEU A 61 3.536 -15.165 -7.553 1.00 0.00 H new ATOM 842 N ASN A 62 5.447 -11.979 -3.448 1.00 0.00 N ATOM 843 CA ASN A 62 6.142 -11.632 -2.223 1.00 0.00 C ATOM 844 C ASN A 62 5.748 -10.207 -1.877 1.00 0.00 C ATOM 845 O ASN A 62 5.787 -9.332 -2.745 1.00 0.00 O ATOM 846 CB ASN A 62 7.660 -11.847 -2.318 1.00 0.00 C ATOM 847 CG ASN A 62 8.411 -10.756 -3.059 1.00 0.00 C ATOM 848 OD1 ASN A 62 9.204 -10.018 -2.488 1.00 0.00 O ATOM 849 ND2 ASN A 62 8.261 -10.661 -4.365 1.00 0.00 N ATOM 0 H ASN A 62 5.850 -11.546 -4.279 1.00 0.00 H new ATOM 0 HA ASN A 62 5.844 -12.299 -1.414 1.00 0.00 H new ATOM 0 HB2 ASN A 62 8.065 -11.927 -1.309 1.00 0.00 H new ATOM 0 HB3 ASN A 62 7.848 -12.799 -2.814 1.00 0.00 H new ATOM 0 HD21 ASN A 62 8.803 -9.977 -4.892 1.00 0.00 H new ATOM 0 HD22 ASN A 62 7.603 -11.272 -4.849 1.00 0.00 H new ATOM 856 N TRP A 63 5.323 -9.984 -0.636 1.00 0.00 N ATOM 857 CA TRP A 63 5.359 -8.649 -0.060 1.00 0.00 C ATOM 858 C TRP A 63 6.807 -8.180 0.070 1.00 0.00 C ATOM 859 O TRP A 63 7.729 -8.986 -0.190 1.00 0.00 O ATOM 860 CB TRP A 63 4.635 -8.626 1.292 1.00 0.00 C ATOM 861 CG TRP A 63 5.120 -9.518 2.402 1.00 0.00 C ATOM 862 CD1 TRP A 63 6.033 -10.515 2.348 1.00 0.00 C ATOM 863 CD2 TRP A 63 4.644 -9.523 3.773 1.00 0.00 C ATOM 864 NE1 TRP A 63 6.127 -11.142 3.575 1.00 0.00 N ATOM 865 CE2 TRP A 63 5.277 -10.568 4.497 1.00 0.00 C ATOM 866 CE3 TRP A 63 3.674 -8.768 4.445 1.00 0.00 C ATOM 867 CZ2 TRP A 63 4.953 -10.842 5.833 1.00 0.00 C ATOM 868 CZ3 TRP A 63 3.324 -9.032 5.783 1.00 0.00 C ATOM 869 CH2 TRP A 63 3.968 -10.073 6.477 1.00 0.00 C ATOM 0 H TRP A 63 4.953 -10.706 -0.017 1.00 0.00 H new ATOM 0 HA TRP A 63 4.836 -7.958 -0.721 1.00 0.00 H new ATOM 0 HB2 TRP A 63 4.662 -7.601 1.660 1.00 0.00 H new ATOM 0 HB3 TRP A 63 3.589 -8.871 1.108 1.00 0.00 H new ATOM 0 HD1 TRP A 63 6.606 -10.782 1.472 1.00 0.00 H new ATOM 0 HE1 TRP A 63 6.745 -11.928 3.774 1.00 0.00 H new ATOM 0 HE3 TRP A 63 3.181 -7.961 3.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 5.456 -11.637 6.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 2.566 -8.439 6.274 1.00 0.00 H new ATOM 0 HH2 TRP A 63 3.706 -10.281 7.504 1.00 0.00 H new TER 880 TRP A 63