USER MOD reduce.3.24.130724 H: found=0, std=0, add=403, rem=0, adj=23 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= 2.05 K(o=4.3,f=-4!) USER MOD Set 1.2: A 34 CYS SG : rot -62:sc= 0.134 USER MOD Set 1.3: A 59 SER OG : rot -108:sc= 1.22 USER MOD Set 1.4: A 60 CYS SG : rot 57:sc= 0.89 USER MOD Set 2.1: A 39 CYS SG : rot -72:sc= 1.13 USER MOD Set 2.2: A 51 CYS SG : rot 82:sc= 1.36 USER MOD Set 3.1: A 25 CYS SG : rot 65:sc= 1.85 USER MOD Set 3.2: A 38 CYS SG : rot -79:sc= 0.295 USER MOD Set 4.1: A 13 CYS SG : rot -162:sc= 0.356 USER MOD Set 4.2: A 42 CYS SG : rot 79:sc= 0.902 USER MOD Set 5.1: A 1 THR OG1 : rot -147:sc= 0.0424 USER MOD Set 5.2: A 6 HIS : no HE2:sc= 0.583 K(o=0.63,f=-3.3!) USER MOD Single : A 1 THR N :NH3+ -118:sc= 0.228 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -1.7 K(o=-1.7,f=-0.42) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.00186 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 169:sc= 0.46 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0298 X(o=-0.03,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.43! X(o=-0.43!,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -80:sc= -0.0532 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.905! C(o=-0.9!,f=-2!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -1.28 K(o=-1.3,f=-0.43) USER MOD Single : A 46 THR OG1 : rot 84:sc= 1.17 USER MOD Single : A 48 THR OG1 : rot 83:sc= 0.583 USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 58 ASN : amide:sc= -0.7 X(o=-0.7,f=-0.4) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.927 -2.321 10.774 1.00 0.00 N ATOM 2 CA THR A 1 -7.342 -0.920 10.600 1.00 0.00 C ATOM 3 C THR A 1 -7.664 -0.692 9.119 1.00 0.00 C ATOM 4 O THR A 1 -7.487 -1.601 8.307 1.00 0.00 O ATOM 5 CB THR A 1 -6.297 0.066 11.175 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.906 1.295 11.520 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.169 0.317 10.179 1.00 0.00 C ATOM 0 H1 THR A 1 -7.593 -2.804 11.410 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.922 -2.799 9.850 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.972 -2.352 11.185 1.00 0.00 H new ATOM 0 HA THR A 1 -8.245 -0.719 11.176 1.00 0.00 H new ATOM 0 HB THR A 1 -5.876 -0.389 12.071 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.273 2.028 11.367 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.450 1.013 10.611 1.00 0.00 H new ATOM 0 HG22 THR A 1 -4.669 -0.624 9.950 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.580 0.742 9.263 1.00 0.00 H new ATOM 15 N ASP A 2 -8.071 0.518 8.757 1.00 0.00 N ATOM 16 CA ASP A 2 -8.430 0.914 7.402 1.00 0.00 C ATOM 17 C ASP A 2 -7.408 1.922 6.872 1.00 0.00 C ATOM 18 O ASP A 2 -6.750 2.581 7.672 1.00 0.00 O ATOM 19 CB ASP A 2 -9.821 1.539 7.460 1.00 0.00 C ATOM 20 CG ASP A 2 -10.883 0.461 7.667 1.00 0.00 C ATOM 21 OD1 ASP A 2 -11.056 -0.391 6.762 1.00 0.00 O ATOM 22 OD2 ASP A 2 -11.506 0.392 8.744 1.00 0.00 O ATOM 0 H ASP A 2 -8.164 1.281 9.427 1.00 0.00 H new ATOM 0 HA ASP A 2 -8.433 0.055 6.731 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -9.867 2.264 8.273 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.021 2.082 6.536 1.00 0.00 H new ATOM 27 N PRO A 3 -7.271 2.093 5.546 1.00 0.00 N ATOM 28 CA PRO A 3 -6.311 3.031 4.963 1.00 0.00 C ATOM 29 C PRO A 3 -6.696 4.499 5.183 1.00 0.00 C ATOM 30 O PRO A 3 -5.849 5.383 5.111 1.00 0.00 O ATOM 31 CB PRO A 3 -6.296 2.693 3.470 1.00 0.00 C ATOM 32 CG PRO A 3 -7.661 2.073 3.197 1.00 0.00 C ATOM 33 CD PRO A 3 -8.005 1.381 4.512 1.00 0.00 C ATOM 0 HA PRO A 3 -5.334 2.927 5.435 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -6.139 3.585 2.864 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -5.491 1.998 3.230 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.401 2.830 2.936 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.622 1.365 2.369 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -9.078 1.415 4.702 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.720 0.329 4.485 1.00 0.00 H new ATOM 41 N GLU A 4 -7.982 4.747 5.420 1.00 0.00 N ATOM 42 CA GLU A 4 -8.615 6.058 5.423 1.00 0.00 C ATOM 43 C GLU A 4 -7.942 7.025 6.409 1.00 0.00 C ATOM 44 O GLU A 4 -7.707 8.190 6.091 1.00 0.00 O ATOM 45 CB GLU A 4 -10.073 5.811 5.849 1.00 0.00 C ATOM 46 CG GLU A 4 -10.950 7.066 5.702 1.00 0.00 C ATOM 47 CD GLU A 4 -12.441 6.809 5.976 1.00 0.00 C ATOM 48 OE1 GLU A 4 -13.110 6.149 5.152 1.00 0.00 O ATOM 49 OE2 GLU A 4 -12.959 7.346 6.991 1.00 0.00 O ATOM 0 H GLU A 4 -8.643 3.998 5.626 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.535 6.521 4.440 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.493 5.006 5.246 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.093 5.477 6.886 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.590 7.833 6.387 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.837 7.462 4.693 1.00 0.00 H new ATOM 56 N GLU A 5 -7.662 6.533 7.616 1.00 0.00 N ATOM 57 CA GLU A 5 -7.216 7.315 8.765 1.00 0.00 C ATOM 58 C GLU A 5 -5.682 7.441 8.786 1.00 0.00 C ATOM 59 O GLU A 5 -5.125 7.822 9.818 1.00 0.00 O ATOM 60 CB GLU A 5 -7.724 6.638 10.056 1.00 0.00 C ATOM 61 CG GLU A 5 -9.242 6.454 10.201 1.00 0.00 C ATOM 62 CD GLU A 5 -9.940 7.698 10.739 1.00 0.00 C ATOM 63 OE1 GLU A 5 -9.740 8.048 11.921 1.00 0.00 O ATOM 64 OE2 GLU A 5 -10.689 8.365 9.990 1.00 0.00 O ATOM 0 H GLU A 5 -7.744 5.538 7.826 1.00 0.00 H new ATOM 0 HA GLU A 5 -7.625 8.323 8.694 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.256 5.656 10.129 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.372 7.223 10.906 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -9.666 6.196 9.231 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.439 5.615 10.868 1.00 0.00 H new ATOM 71 N HIS A 6 -4.989 7.060 7.702 1.00 0.00 N ATOM 72 CA HIS A 6 -3.560 6.769 7.723 1.00 0.00 C ATOM 73 C HIS A 6 -2.851 7.228 6.437 1.00 0.00 C ATOM 74 O HIS A 6 -2.438 6.396 5.621 1.00 0.00 O ATOM 75 CB HIS A 6 -3.370 5.255 7.947 1.00 0.00 C ATOM 76 CG HIS A 6 -3.754 4.768 9.322 1.00 0.00 C ATOM 77 ND1 HIS A 6 -2.889 4.711 10.387 1.00 0.00 N ATOM 78 CD2 HIS A 6 -4.979 4.314 9.749 1.00 0.00 C ATOM 79 CE1 HIS A 6 -3.581 4.270 11.445 1.00 0.00 C ATOM 80 NE2 HIS A 6 -4.856 3.996 11.112 1.00 0.00 N ATOM 0 H HIS A 6 -5.415 6.946 6.782 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.102 7.329 8.539 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.961 4.715 7.207 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -2.325 5.003 7.766 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -1.900 4.959 10.374 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -5.871 4.219 9.148 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -3.170 4.150 12.436 1.00 0.00 H new ATOM 88 N PHE A 7 -2.649 8.537 6.254 1.00 0.00 N ATOM 89 CA PHE A 7 -1.935 9.071 5.095 1.00 0.00 C ATOM 90 C PHE A 7 -0.667 9.767 5.557 1.00 0.00 C ATOM 91 O PHE A 7 -0.743 10.811 6.202 1.00 0.00 O ATOM 92 CB PHE A 7 -2.826 9.968 4.220 1.00 0.00 C ATOM 93 CG PHE A 7 -2.818 9.631 2.736 1.00 0.00 C ATOM 94 CD1 PHE A 7 -1.643 9.212 2.075 1.00 0.00 C ATOM 95 CD2 PHE A 7 -4.020 9.706 2.009 1.00 0.00 C ATOM 96 CE1 PHE A 7 -1.680 8.843 0.722 1.00 0.00 C ATOM 97 CE2 PHE A 7 -4.051 9.334 0.656 1.00 0.00 C ATOM 98 CZ PHE A 7 -2.887 8.878 0.018 1.00 0.00 C ATOM 0 H PHE A 7 -2.976 9.252 6.904 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.650 8.242 4.448 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.851 9.904 4.586 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.507 11.003 4.344 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.708 9.175 2.615 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.922 10.051 2.493 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.774 8.531 0.223 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.976 9.399 0.103 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.924 8.556 -1.012 1.00 0.00 H new ATOM 108 N ASP A 8 0.492 9.181 5.248 1.00 0.00 N ATOM 109 CA ASP A 8 1.794 9.728 5.620 1.00 0.00 C ATOM 110 C ASP A 8 2.785 9.496 4.454 1.00 0.00 C ATOM 111 O ASP A 8 3.759 8.758 4.611 1.00 0.00 O ATOM 112 CB ASP A 8 2.207 9.100 6.981 1.00 0.00 C ATOM 113 CG ASP A 8 2.460 10.157 8.056 1.00 0.00 C ATOM 114 OD1 ASP A 8 1.546 10.957 8.345 1.00 0.00 O ATOM 115 OD2 ASP A 8 3.567 10.195 8.644 1.00 0.00 O ATOM 0 H ASP A 8 0.551 8.306 4.728 1.00 0.00 H new ATOM 0 HA ASP A 8 1.777 10.807 5.774 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.423 8.422 7.319 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.108 8.502 6.844 1.00 0.00 H new ATOM 120 N PRO A 9 2.539 10.035 3.236 1.00 0.00 N ATOM 121 CA PRO A 9 3.400 9.772 2.089 1.00 0.00 C ATOM 122 C PRO A 9 4.774 10.390 2.292 1.00 0.00 C ATOM 123 O PRO A 9 4.899 11.591 2.555 1.00 0.00 O ATOM 124 CB PRO A 9 2.733 10.352 0.839 1.00 0.00 C ATOM 125 CG PRO A 9 1.455 11.021 1.343 1.00 0.00 C ATOM 126 CD PRO A 9 1.538 11.021 2.873 1.00 0.00 C ATOM 0 HA PRO A 9 3.536 8.697 1.974 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.385 11.071 0.342 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.509 9.570 0.113 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.372 12.038 0.959 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.573 10.479 1.002 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.814 12.008 3.246 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.572 10.772 3.313 1.00 0.00 H new ATOM 134 N ASN A 10 5.799 9.565 2.117 1.00 0.00 N ATOM 135 CA ASN A 10 7.190 9.989 2.088 1.00 0.00 C ATOM 136 C ASN A 10 7.535 10.412 0.664 1.00 0.00 C ATOM 137 O ASN A 10 6.779 10.151 -0.273 1.00 0.00 O ATOM 138 CB ASN A 10 8.116 8.840 2.506 1.00 0.00 C ATOM 139 CG ASN A 10 7.629 8.079 3.703 1.00 0.00 C ATOM 140 OD1 ASN A 10 7.879 8.441 4.849 1.00 0.00 O ATOM 141 ND2 ASN A 10 6.915 7.031 3.401 1.00 0.00 N ATOM 0 H ASN A 10 5.682 8.560 1.989 1.00 0.00 H new ATOM 0 HA ASN A 10 7.327 10.817 2.784 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.226 8.151 1.669 1.00 0.00 H new ATOM 0 HB3 ASN A 10 9.106 9.242 2.720 1.00 0.00 H new ATOM 0 HD21 ASN A 10 6.522 6.451 4.142 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.749 6.792 2.424 1.00 0.00 H new ATOM 148 N THR A 11 8.740 10.942 0.467 1.00 0.00 N ATOM 149 CA THR A 11 9.256 11.390 -0.828 1.00 0.00 C ATOM 150 C THR A 11 9.498 10.241 -1.828 1.00 0.00 C ATOM 151 O THR A 11 10.040 10.451 -2.912 1.00 0.00 O ATOM 152 CB THR A 11 10.503 12.262 -0.596 1.00 0.00 C ATOM 153 OG1 THR A 11 11.477 11.590 0.184 1.00 0.00 O ATOM 154 CG2 THR A 11 10.145 13.541 0.162 1.00 0.00 C ATOM 0 H THR A 11 9.407 11.077 1.227 1.00 0.00 H new ATOM 0 HA THR A 11 8.489 11.995 -1.311 1.00 0.00 H new ATOM 0 HB THR A 11 10.898 12.488 -1.586 1.00 0.00 H new ATOM 0 HG1 THR A 11 12.255 12.173 0.309 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.044 14.139 0.312 1.00 0.00 H new ATOM 0 HG22 THR A 11 9.420 14.115 -0.415 1.00 0.00 H new ATOM 0 HG23 THR A 11 9.715 13.282 1.130 1.00 0.00 H new ATOM 162 N ASN A 12 9.140 9.008 -1.464 1.00 0.00 N ATOM 163 CA ASN A 12 9.085 7.873 -2.373 1.00 0.00 C ATOM 164 C ASN A 12 7.747 7.809 -3.119 1.00 0.00 C ATOM 165 O ASN A 12 7.689 7.117 -4.134 1.00 0.00 O ATOM 166 CB ASN A 12 9.278 6.571 -1.587 1.00 0.00 C ATOM 167 CG ASN A 12 10.741 6.267 -1.306 1.00 0.00 C ATOM 168 OD1 ASN A 12 11.401 5.579 -2.077 1.00 0.00 O ATOM 169 ND2 ASN A 12 11.290 6.745 -0.203 1.00 0.00 N ATOM 0 H ASN A 12 8.876 8.771 -0.508 1.00 0.00 H new ATOM 0 HA ASN A 12 9.883 7.998 -3.105 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.737 6.638 -0.643 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.841 5.745 -2.147 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.267 6.542 0.010 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.737 7.317 0.435 1.00 0.00 H new ATOM 176 N CYS A 13 6.682 8.459 -2.630 1.00 0.00 N ATOM 177 CA CYS A 13 5.325 8.305 -3.104 1.00 0.00 C ATOM 178 C CYS A 13 4.765 9.629 -3.652 1.00 0.00 C ATOM 179 O CYS A 13 5.344 10.705 -3.442 1.00 0.00 O ATOM 180 CB CYS A 13 4.535 7.775 -1.905 1.00 0.00 C ATOM 181 SG CYS A 13 4.401 5.966 -1.897 1.00 0.00 S ATOM 0 H CYS A 13 6.759 9.129 -1.865 1.00 0.00 H new ATOM 0 HA CYS A 13 5.260 7.614 -3.944 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.017 8.103 -0.984 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.535 8.209 -1.914 1.00 0.00 H new ATOM 0 HG CYS A 13 3.428 5.606 -1.113 1.00 0.00 H new ATOM 186 N ASP A 14 3.635 9.557 -4.360 1.00 0.00 N ATOM 187 CA ASP A 14 3.051 10.672 -5.118 1.00 0.00 C ATOM 188 C ASP A 14 1.525 10.584 -5.182 1.00 0.00 C ATOM 189 O ASP A 14 0.859 11.616 -5.184 1.00 0.00 O ATOM 190 CB ASP A 14 3.655 10.669 -6.531 1.00 0.00 C ATOM 191 CG ASP A 14 2.892 11.521 -7.554 1.00 0.00 C ATOM 192 OD1 ASP A 14 1.862 11.047 -8.097 1.00 0.00 O ATOM 193 OD2 ASP A 14 3.437 12.570 -7.967 1.00 0.00 O ATOM 0 H ASP A 14 3.085 8.700 -4.425 1.00 0.00 H new ATOM 0 HA ASP A 14 3.287 11.607 -4.609 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.683 11.028 -6.473 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.696 9.641 -6.892 1.00 0.00 H new ATOM 198 N TYR A 15 0.938 9.382 -5.202 1.00 0.00 N ATOM 199 CA TYR A 15 -0.512 9.241 -5.253 1.00 0.00 C ATOM 200 C TYR A 15 -1.092 9.645 -3.906 1.00 0.00 C ATOM 201 O TYR A 15 -0.907 8.952 -2.906 1.00 0.00 O ATOM 202 CB TYR A 15 -0.931 7.802 -5.580 1.00 0.00 C ATOM 203 CG TYR A 15 -0.727 7.321 -7.003 1.00 0.00 C ATOM 204 CD1 TYR A 15 -0.055 8.089 -7.976 1.00 0.00 C ATOM 205 CD2 TYR A 15 -1.245 6.064 -7.351 1.00 0.00 C ATOM 206 CE1 TYR A 15 0.110 7.594 -9.283 1.00 0.00 C ATOM 207 CE2 TYR A 15 -1.096 5.577 -8.656 1.00 0.00 C ATOM 208 CZ TYR A 15 -0.388 6.321 -9.625 1.00 0.00 C ATOM 209 OH TYR A 15 -0.156 5.802 -10.862 1.00 0.00 O ATOM 0 H TYR A 15 1.447 8.499 -5.184 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.893 9.886 -6.045 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.383 7.133 -4.917 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.988 7.696 -5.337 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.335 9.062 -7.717 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.760 5.470 -6.610 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.619 8.191 -10.025 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.527 4.623 -8.923 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.415 4.857 -10.874 1.00 0.00 H new ATOM 219 N THR A 16 -1.862 10.728 -3.888 1.00 0.00 N ATOM 220 CA THR A 16 -2.480 11.229 -2.669 1.00 0.00 C ATOM 221 C THR A 16 -3.914 10.703 -2.491 1.00 0.00 C ATOM 222 O THR A 16 -4.666 11.257 -1.683 1.00 0.00 O ATOM 223 CB THR A 16 -2.369 12.761 -2.603 1.00 0.00 C ATOM 224 OG1 THR A 16 -3.110 13.412 -3.615 1.00 0.00 O ATOM 225 CG2 THR A 16 -0.931 13.267 -2.720 1.00 0.00 C ATOM 0 H THR A 16 -2.074 11.282 -4.718 1.00 0.00 H new ATOM 0 HA THR A 16 -1.930 10.838 -1.813 1.00 0.00 H new ATOM 0 HB THR A 16 -2.774 13.002 -1.620 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.005 14.382 -3.525 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.923 14.356 -2.666 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.334 12.859 -1.904 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.509 12.948 -3.673 1.00 0.00 H new ATOM 233 N ASN A 17 -4.315 9.646 -3.215 1.00 0.00 N ATOM 234 CA ASN A 17 -5.632 9.031 -3.055 1.00 0.00 C ATOM 235 C ASN A 17 -5.422 7.697 -2.364 1.00 0.00 C ATOM 236 O ASN A 17 -4.597 6.902 -2.811 1.00 0.00 O ATOM 237 CB ASN A 17 -6.426 8.791 -4.341 1.00 0.00 C ATOM 238 CG ASN A 17 -6.365 9.923 -5.344 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.267 10.747 -5.433 1.00 0.00 O ATOM 240 ND2 ASN A 17 -5.278 9.975 -6.085 1.00 0.00 N ATOM 0 H ASN A 17 -3.734 9.199 -3.924 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.232 9.741 -2.485 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.056 7.883 -4.816 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.469 8.611 -4.080 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.162 10.724 -6.768 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.552 9.266 -5.976 1.00 0.00 H new ATOM 247 N SER A 18 -6.196 7.446 -1.321 1.00 0.00 N ATOM 248 CA SER A 18 -6.083 6.299 -0.427 1.00 0.00 C ATOM 249 C SER A 18 -6.405 5.025 -1.205 1.00 0.00 C ATOM 250 O SER A 18 -5.779 4.001 -0.970 1.00 0.00 O ATOM 251 CB SER A 18 -7.011 6.510 0.789 1.00 0.00 C ATOM 252 OG SER A 18 -8.336 6.784 0.368 1.00 0.00 O ATOM 0 H SER A 18 -6.961 8.068 -1.059 1.00 0.00 H new ATOM 0 HA SER A 18 -5.067 6.198 -0.045 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.001 5.620 1.419 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.640 7.335 1.397 1.00 0.00 H new ATOM 0 HG SER A 18 -8.909 6.913 1.153 1.00 0.00 H new ATOM 258 N GLN A 19 -7.349 5.085 -2.153 1.00 0.00 N ATOM 259 CA GLN A 19 -7.749 3.958 -2.990 1.00 0.00 C ATOM 260 C GLN A 19 -6.642 3.609 -3.984 1.00 0.00 C ATOM 261 O GLN A 19 -6.171 2.474 -3.991 1.00 0.00 O ATOM 262 CB GLN A 19 -9.063 4.302 -3.716 1.00 0.00 C ATOM 263 CG GLN A 19 -10.088 3.166 -3.761 1.00 0.00 C ATOM 264 CD GLN A 19 -9.663 2.038 -4.695 1.00 0.00 C ATOM 265 OE1 GLN A 19 -9.847 2.110 -5.909 1.00 0.00 O ATOM 266 NE2 GLN A 19 -9.089 0.981 -4.156 1.00 0.00 N ATOM 0 H GLN A 19 -7.865 5.940 -2.360 1.00 0.00 H new ATOM 0 HA GLN A 19 -7.915 3.082 -2.363 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -9.517 5.163 -3.226 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.829 4.602 -4.737 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.230 2.768 -2.756 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -11.050 3.561 -4.087 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.944 0.938 -3.147 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.790 0.206 -4.748 1.00 0.00 H new ATOM 275 N ASP A 20 -6.230 4.575 -4.811 1.00 0.00 N ATOM 276 CA ASP A 20 -5.239 4.372 -5.859 1.00 0.00 C ATOM 277 C ASP A 20 -3.936 3.908 -5.237 1.00 0.00 C ATOM 278 O ASP A 20 -3.408 2.872 -5.624 1.00 0.00 O ATOM 279 CB ASP A 20 -4.973 5.659 -6.647 1.00 0.00 C ATOM 280 CG ASP A 20 -6.020 5.951 -7.712 1.00 0.00 C ATOM 281 OD1 ASP A 20 -7.120 6.423 -7.346 1.00 0.00 O ATOM 282 OD2 ASP A 20 -5.685 5.762 -8.906 1.00 0.00 O ATOM 0 H ASP A 20 -6.583 5.531 -4.766 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.632 3.621 -6.545 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.930 6.498 -5.952 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.994 5.588 -7.122 1.00 0.00 H new ATOM 287 N ALA A 21 -3.415 4.655 -4.259 1.00 0.00 N ATOM 288 CA ALA A 21 -2.170 4.299 -3.609 1.00 0.00 C ATOM 289 C ALA A 21 -2.271 2.886 -3.041 1.00 0.00 C ATOM 290 O ALA A 21 -1.400 2.074 -3.341 1.00 0.00 O ATOM 291 CB ALA A 21 -1.828 5.323 -2.534 1.00 0.00 C ATOM 0 H ALA A 21 -3.844 5.510 -3.906 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.359 4.308 -4.337 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.891 5.045 -2.052 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.724 6.308 -2.989 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.624 5.349 -1.790 1.00 0.00 H new ATOM 297 N TRP A 22 -3.336 2.577 -2.287 1.00 0.00 N ATOM 298 CA TRP A 22 -3.568 1.254 -1.727 1.00 0.00 C ATOM 299 C TRP A 22 -3.503 0.190 -2.816 1.00 0.00 C ATOM 300 O TRP A 22 -2.635 -0.667 -2.739 1.00 0.00 O ATOM 301 CB TRP A 22 -4.900 1.221 -0.976 1.00 0.00 C ATOM 302 CG TRP A 22 -5.351 -0.095 -0.446 1.00 0.00 C ATOM 303 CD1 TRP A 22 -6.023 -1.023 -1.152 1.00 0.00 C ATOM 304 CD2 TRP A 22 -5.223 -0.627 0.901 1.00 0.00 C ATOM 305 NE1 TRP A 22 -6.310 -2.096 -0.339 1.00 0.00 N ATOM 306 CE2 TRP A 22 -5.901 -1.878 0.958 1.00 0.00 C ATOM 307 CE3 TRP A 22 -4.613 -0.171 2.084 1.00 0.00 C ATOM 308 CZ2 TRP A 22 -6.018 -2.611 2.147 1.00 0.00 C ATOM 309 CZ3 TRP A 22 -4.755 -0.873 3.289 1.00 0.00 C ATOM 310 CH2 TRP A 22 -5.471 -2.077 3.327 1.00 0.00 C ATOM 0 H TRP A 22 -4.064 3.252 -2.051 1.00 0.00 H new ATOM 0 HA TRP A 22 -2.779 1.031 -1.009 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -4.833 1.917 -0.140 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -5.674 1.599 -1.644 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -6.295 -0.939 -2.194 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -6.770 -2.949 -0.658 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -4.026 0.735 2.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -6.519 -3.568 2.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -4.310 -0.484 4.193 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -5.603 -2.596 4.265 1.00 0.00 H new ATOM 321 N ASP A 23 -4.381 0.219 -3.820 1.00 0.00 N ATOM 322 CA ASP A 23 -4.481 -0.848 -4.828 1.00 0.00 C ATOM 323 C ASP A 23 -3.141 -1.085 -5.520 1.00 0.00 C ATOM 324 O ASP A 23 -2.757 -2.220 -5.821 1.00 0.00 O ATOM 325 CB ASP A 23 -5.571 -0.527 -5.857 1.00 0.00 C ATOM 326 CG ASP A 23 -6.968 -0.968 -5.413 1.00 0.00 C ATOM 327 OD1 ASP A 23 -7.135 -1.606 -4.342 1.00 0.00 O ATOM 328 OD2 ASP A 23 -7.945 -0.674 -6.124 1.00 0.00 O ATOM 0 H ASP A 23 -5.044 0.981 -3.961 1.00 0.00 H new ATOM 0 HA ASP A 23 -4.758 -1.766 -4.310 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.579 0.547 -6.046 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.326 -1.015 -6.801 1.00 0.00 H new ATOM 333 N TYR A 24 -2.391 -0.012 -5.744 1.00 0.00 N ATOM 334 CA TYR A 24 -1.096 -0.104 -6.369 1.00 0.00 C ATOM 335 C TYR A 24 -0.108 -0.757 -5.372 1.00 0.00 C ATOM 336 O TYR A 24 0.630 -1.671 -5.746 1.00 0.00 O ATOM 337 CB TYR A 24 -0.690 1.295 -6.861 1.00 0.00 C ATOM 338 CG TYR A 24 -1.379 1.749 -8.154 1.00 0.00 C ATOM 339 CD1 TYR A 24 -2.785 1.778 -8.276 1.00 0.00 C ATOM 340 CD2 TYR A 24 -0.606 2.193 -9.242 1.00 0.00 C ATOM 341 CE1 TYR A 24 -3.410 2.305 -9.417 1.00 0.00 C ATOM 342 CE2 TYR A 24 -1.217 2.639 -10.431 1.00 0.00 C ATOM 343 CZ TYR A 24 -2.627 2.740 -10.504 1.00 0.00 C ATOM 344 OH TYR A 24 -3.232 3.288 -11.595 1.00 0.00 O ATOM 0 H TYR A 24 -2.670 0.937 -5.495 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.100 -0.746 -7.250 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.910 2.018 -6.076 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.389 1.311 -7.016 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.393 1.386 -7.474 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.471 2.192 -9.165 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.487 2.377 -9.461 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.611 2.903 -11.285 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.552 3.537 -12.255 1.00 0.00 H new ATOM 354 N CYS A 25 -0.108 -0.359 -4.092 1.00 0.00 N ATOM 355 CA CYS A 25 0.711 -0.982 -3.043 1.00 0.00 C ATOM 356 C CYS A 25 0.435 -2.482 -2.923 1.00 0.00 C ATOM 357 O CYS A 25 1.357 -3.300 -2.858 1.00 0.00 O ATOM 358 CB CYS A 25 0.447 -0.364 -1.655 1.00 0.00 C ATOM 359 SG CYS A 25 0.781 1.395 -1.397 1.00 0.00 S ATOM 0 H CYS A 25 -0.683 0.412 -3.753 1.00 0.00 H new ATOM 0 HA CYS A 25 1.744 -0.805 -3.344 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.601 -0.539 -1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.040 -0.921 -0.929 1.00 0.00 H new ATOM 0 HG CYS A 25 -0.028 2.102 -2.129 1.00 0.00 H new ATOM 364 N THR A 26 -0.844 -2.838 -2.855 1.00 0.00 N ATOM 365 CA THR A 26 -1.345 -4.172 -2.582 1.00 0.00 C ATOM 366 C THR A 26 -1.227 -5.060 -3.819 1.00 0.00 C ATOM 367 O THR A 26 -1.604 -6.233 -3.762 1.00 0.00 O ATOM 368 CB THR A 26 -2.766 -4.071 -2.030 1.00 0.00 C ATOM 369 OG1 THR A 26 -3.610 -3.505 -3.002 1.00 0.00 O ATOM 370 CG2 THR A 26 -2.755 -3.194 -0.765 1.00 0.00 C ATOM 0 H THR A 26 -1.596 -2.164 -2.997 1.00 0.00 H new ATOM 0 HA THR A 26 -0.736 -4.657 -1.818 1.00 0.00 H new ATOM 0 HB THR A 26 -3.136 -5.065 -1.777 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.493 -2.532 -3.010 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.767 -3.118 -0.366 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.103 -3.643 -0.016 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.388 -2.199 -1.015 1.00 0.00 H new ATOM 378 N ASN A 27 -0.702 -4.543 -4.943 1.00 0.00 N ATOM 379 CA ASN A 27 -0.535 -5.268 -6.204 1.00 0.00 C ATOM 380 C ASN A 27 -1.880 -5.665 -6.833 1.00 0.00 C ATOM 381 O ASN A 27 -1.941 -6.315 -7.875 1.00 0.00 O ATOM 382 CB ASN A 27 0.490 -6.388 -5.960 1.00 0.00 C ATOM 383 CG ASN A 27 0.680 -7.409 -7.068 1.00 0.00 C ATOM 384 OD1 ASN A 27 -0.132 -8.262 -7.375 1.00 0.00 O ATOM 385 ND2 ASN A 27 1.875 -7.423 -7.590 1.00 0.00 N ATOM 0 H ASN A 27 -0.374 -3.579 -4.995 1.00 0.00 H new ATOM 0 HA ASN A 27 -0.120 -4.636 -6.989 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.456 -5.924 -5.759 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.198 -6.922 -5.055 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.131 -8.150 -8.258 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.553 -6.707 -7.331 1.00 0.00 H new ATOM 392 N TYR A 28 -2.976 -5.146 -6.275 1.00 0.00 N ATOM 393 CA TYR A 28 -4.286 -5.117 -6.897 1.00 0.00 C ATOM 394 C TYR A 28 -4.192 -4.497 -8.295 1.00 0.00 C ATOM 395 O TYR A 28 -4.951 -4.880 -9.189 1.00 0.00 O ATOM 396 CB TYR A 28 -5.201 -4.279 -6.001 1.00 0.00 C ATOM 397 CG TYR A 28 -6.669 -4.443 -6.253 1.00 0.00 C ATOM 398 CD1 TYR A 28 -7.385 -5.419 -5.549 1.00 0.00 C ATOM 399 CD2 TYR A 28 -7.323 -3.562 -7.122 1.00 0.00 C ATOM 400 CE1 TYR A 28 -8.766 -5.535 -5.737 1.00 0.00 C ATOM 401 CE2 TYR A 28 -8.701 -3.670 -7.338 1.00 0.00 C ATOM 402 CZ TYR A 28 -9.428 -4.663 -6.631 1.00 0.00 C ATOM 403 OH TYR A 28 -10.769 -4.816 -6.784 1.00 0.00 O ATOM 0 H TYR A 28 -2.967 -4.722 -5.347 1.00 0.00 H new ATOM 0 HA TYR A 28 -4.683 -6.126 -7.007 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.997 -4.534 -4.961 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.943 -3.228 -6.128 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.873 -6.079 -4.864 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.760 -2.793 -7.630 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.325 -6.288 -5.201 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -9.202 -3.010 -8.030 1.00 0.00 H new ATOM 0 HH TYR A 28 -11.103 -4.154 -7.425 1.00 0.00 H new ATOM 413 N ILE A 29 -3.233 -3.587 -8.483 1.00 0.00 N ATOM 414 CA ILE A 29 -2.840 -2.974 -9.733 1.00 0.00 C ATOM 415 C ILE A 29 -1.316 -3.106 -9.807 1.00 0.00 C ATOM 416 O ILE A 29 -0.602 -2.652 -8.906 1.00 0.00 O ATOM 417 CB ILE A 29 -3.348 -1.517 -9.748 1.00 0.00 C ATOM 418 CG1 ILE A 29 -4.894 -1.474 -9.734 1.00 0.00 C ATOM 419 CG2 ILE A 29 -2.774 -0.716 -10.926 1.00 0.00 C ATOM 420 CD1 ILE A 29 -5.592 -1.793 -11.062 1.00 0.00 C ATOM 0 H ILE A 29 -2.676 -3.241 -7.702 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.271 -3.449 -10.614 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.987 -1.037 -8.838 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.250 -2.178 -8.982 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.206 -0.480 -9.413 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.159 0.303 -10.895 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.686 -0.695 -10.856 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.068 -1.187 -11.864 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.672 -1.732 -10.929 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.278 -1.075 -11.820 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.322 -2.799 -11.382 1.00 0.00 H new ATOM 432 N VAL A 30 -0.806 -3.726 -10.873 1.00 0.00 N ATOM 433 CA VAL A 30 0.610 -3.686 -11.218 1.00 0.00 C ATOM 434 C VAL A 30 1.056 -2.230 -11.295 1.00 0.00 C ATOM 435 O VAL A 30 0.309 -1.380 -11.777 1.00 0.00 O ATOM 436 CB VAL A 30 0.896 -4.345 -12.586 1.00 0.00 C ATOM 437 CG1 VAL A 30 1.333 -5.803 -12.451 1.00 0.00 C ATOM 438 CG2 VAL A 30 -0.252 -4.227 -13.601 1.00 0.00 C ATOM 0 H VAL A 30 -1.371 -4.273 -11.523 1.00 0.00 H new ATOM 0 HA VAL A 30 1.153 -4.237 -10.450 1.00 0.00 H new ATOM 0 HB VAL A 30 1.727 -3.765 -12.989 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.521 -6.219 -13.441 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.244 -5.856 -11.855 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.545 -6.375 -11.961 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.034 -4.716 -14.532 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.144 -4.706 -13.198 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.461 -3.175 -13.793 1.00 0.00 H new ATOM 448 N ASN A 31 2.282 -1.937 -10.855 1.00 0.00 N ATOM 449 CA ASN A 31 2.910 -0.633 -11.059 1.00 0.00 C ATOM 450 C ASN A 31 4.425 -0.772 -10.879 1.00 0.00 C ATOM 451 O ASN A 31 5.161 -0.809 -11.871 1.00 0.00 O ATOM 452 CB ASN A 31 2.256 0.441 -10.163 1.00 0.00 C ATOM 453 CG ASN A 31 2.316 0.147 -8.671 1.00 0.00 C ATOM 454 OD1 ASN A 31 3.050 0.788 -7.931 1.00 0.00 O ATOM 455 ND2 ASN A 31 1.594 -0.856 -8.203 1.00 0.00 N ATOM 0 H ASN A 31 2.867 -2.600 -10.346 1.00 0.00 H new ATOM 0 HA ASN A 31 2.745 -0.283 -12.078 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.744 1.398 -10.351 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.212 0.552 -10.456 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.645 -1.103 -7.215 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.986 -1.383 -8.830 1.00 0.00 H new ATOM 462 N SER A 32 4.871 -0.963 -9.639 1.00 0.00 N ATOM 463 CA SER A 32 6.253 -1.095 -9.189 1.00 0.00 C ATOM 464 C SER A 32 6.385 -2.415 -8.424 1.00 0.00 C ATOM 465 O SER A 32 5.491 -3.260 -8.512 1.00 0.00 O ATOM 466 CB SER A 32 6.606 0.152 -8.358 1.00 0.00 C ATOM 467 OG SER A 32 7.386 1.032 -9.137 1.00 0.00 O ATOM 0 H SER A 32 4.219 -1.035 -8.858 1.00 0.00 H new ATOM 0 HA SER A 32 6.965 -1.138 -10.013 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.695 0.652 -8.028 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.153 -0.139 -7.461 1.00 0.00 H new ATOM 0 HG SER A 32 7.609 1.826 -8.608 1.00 0.00 H new ATOM 473 N SER A 33 7.480 -2.648 -7.700 1.00 0.00 N ATOM 474 CA SER A 33 7.689 -3.896 -6.971 1.00 0.00 C ATOM 475 C SER A 33 6.742 -4.104 -5.782 1.00 0.00 C ATOM 476 O SER A 33 6.836 -5.157 -5.150 1.00 0.00 O ATOM 477 CB SER A 33 9.155 -4.041 -6.554 1.00 0.00 C ATOM 478 OG SER A 33 9.983 -4.144 -7.696 1.00 0.00 O ATOM 0 H SER A 33 8.244 -1.979 -7.603 1.00 0.00 H new ATOM 0 HA SER A 33 7.437 -4.693 -7.671 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.456 -3.182 -5.955 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.276 -4.925 -5.928 1.00 0.00 H new ATOM 0 HG SER A 33 10.918 -4.234 -7.415 1.00 0.00 H new ATOM 484 N CYS A 34 5.796 -3.180 -5.537 1.00 0.00 N ATOM 485 CA CYS A 34 4.686 -3.293 -4.592 1.00 0.00 C ATOM 486 C CYS A 34 5.196 -3.747 -3.205 1.00 0.00 C ATOM 487 O CYS A 34 6.317 -3.396 -2.815 1.00 0.00 O ATOM 488 CB CYS A 34 3.527 -4.090 -5.271 1.00 0.00 C ATOM 489 SG CYS A 34 3.994 -5.374 -6.472 1.00 0.00 S ATOM 0 H CYS A 34 5.791 -2.284 -6.025 1.00 0.00 H new ATOM 0 HA CYS A 34 4.228 -2.334 -4.349 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.935 -4.561 -4.486 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.876 -3.376 -5.776 1.00 0.00 H new ATOM 0 HG CYS A 34 4.620 -4.827 -7.471 1.00 0.00 H new ATOM 494 N GLY A 35 4.372 -4.442 -2.419 1.00 0.00 N ATOM 495 CA GLY A 35 4.804 -5.091 -1.190 1.00 0.00 C ATOM 496 C GLY A 35 4.697 -4.159 0.007 1.00 0.00 C ATOM 497 O GLY A 35 4.203 -3.033 -0.106 1.00 0.00 O ATOM 0 H GLY A 35 3.381 -4.568 -2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.197 -5.979 -1.015 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.835 -5.426 -1.299 1.00 0.00 H new ATOM 501 N GLU A 36 5.148 -4.637 1.169 1.00 0.00 N ATOM 502 CA GLU A 36 5.173 -3.900 2.413 1.00 0.00 C ATOM 503 C GLU A 36 5.878 -2.548 2.287 1.00 0.00 C ATOM 504 O GLU A 36 5.543 -1.625 3.018 1.00 0.00 O ATOM 505 CB GLU A 36 5.836 -4.768 3.476 1.00 0.00 C ATOM 506 CG GLU A 36 7.352 -4.996 3.357 1.00 0.00 C ATOM 507 CD GLU A 36 7.808 -6.175 4.227 1.00 0.00 C ATOM 508 OE1 GLU A 36 7.258 -6.327 5.337 1.00 0.00 O ATOM 509 OE2 GLU A 36 8.733 -6.929 3.837 1.00 0.00 O ATOM 0 H GLU A 36 5.517 -5.583 1.262 1.00 0.00 H new ATOM 0 HA GLU A 36 4.146 -3.672 2.699 1.00 0.00 H new ATOM 0 HB2 GLU A 36 5.638 -4.319 4.449 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.347 -5.742 3.469 1.00 0.00 H new ATOM 0 HG2 GLU A 36 7.613 -5.187 2.316 1.00 0.00 H new ATOM 0 HG3 GLU A 36 7.883 -4.093 3.658 1.00 0.00 H new ATOM 516 N ILE A 37 6.839 -2.442 1.369 1.00 0.00 N ATOM 517 CA ILE A 37 7.563 -1.220 1.026 1.00 0.00 C ATOM 518 C ILE A 37 6.587 -0.162 0.522 1.00 0.00 C ATOM 519 O ILE A 37 6.574 0.947 1.037 1.00 0.00 O ATOM 520 CB ILE A 37 8.664 -1.542 0.002 1.00 0.00 C ATOM 521 CG1 ILE A 37 9.717 -2.365 0.778 1.00 0.00 C ATOM 522 CG2 ILE A 37 9.273 -0.273 -0.640 1.00 0.00 C ATOM 523 CD1 ILE A 37 10.932 -2.756 -0.041 1.00 0.00 C ATOM 0 H ILE A 37 7.147 -3.244 0.819 1.00 0.00 H new ATOM 0 HA ILE A 37 8.050 -0.811 1.911 1.00 0.00 H new ATOM 0 HB ILE A 37 8.261 -2.100 -0.843 1.00 0.00 H new ATOM 0 HG12 ILE A 37 10.046 -1.788 1.642 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.244 -3.270 1.160 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.044 -0.561 -1.354 1.00 0.00 H new ATOM 0 HG22 ILE A 37 8.491 0.285 -1.155 1.00 0.00 H new ATOM 0 HG23 ILE A 37 9.713 0.352 0.137 1.00 0.00 H new ATOM 0 HD11 ILE A 37 11.620 -3.331 0.580 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.618 -3.362 -0.891 1.00 0.00 H new ATOM 0 HD13 ILE A 37 11.433 -1.857 -0.401 1.00 0.00 H new ATOM 535 N CYS A 38 5.770 -0.469 -0.486 1.00 0.00 N ATOM 536 CA CYS A 38 4.877 0.534 -1.056 1.00 0.00 C ATOM 537 C CYS A 38 3.847 0.969 -0.007 1.00 0.00 C ATOM 538 O CYS A 38 3.522 2.152 0.081 1.00 0.00 O ATOM 539 CB CYS A 38 4.227 -0.047 -2.314 1.00 0.00 C ATOM 540 SG CYS A 38 3.491 1.187 -3.424 1.00 0.00 S ATOM 0 H CYS A 38 5.709 -1.391 -0.918 1.00 0.00 H new ATOM 0 HA CYS A 38 5.430 1.428 -1.345 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.978 -0.612 -2.867 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.453 -0.754 -2.014 1.00 0.00 H new ATOM 0 HG CYS A 38 2.335 1.556 -2.957 1.00 0.00 H new ATOM 545 N CYS A 39 3.386 0.033 0.837 1.00 0.00 N ATOM 546 CA CYS A 39 2.636 0.344 2.043 1.00 0.00 C ATOM 547 C CYS A 39 3.414 1.358 2.879 1.00 0.00 C ATOM 548 O CYS A 39 2.909 2.451 3.100 1.00 0.00 O ATOM 549 CB CYS A 39 2.351 -0.936 2.828 1.00 0.00 C ATOM 550 SG CYS A 39 1.770 -2.379 1.895 1.00 0.00 S ATOM 0 H CYS A 39 3.530 -0.966 0.692 1.00 0.00 H new ATOM 0 HA CYS A 39 1.676 0.787 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.264 -1.220 3.352 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.605 -0.705 3.589 1.00 0.00 H new ATOM 0 HG CYS A 39 0.543 -2.183 1.513 1.00 0.00 H new ATOM 555 N ASN A 40 4.635 1.023 3.300 1.00 0.00 N ATOM 556 CA ASN A 40 5.480 1.848 4.158 1.00 0.00 C ATOM 557 C ASN A 40 5.696 3.238 3.563 1.00 0.00 C ATOM 558 O ASN A 40 5.871 4.221 4.283 1.00 0.00 O ATOM 559 CB ASN A 40 6.862 1.188 4.306 1.00 0.00 C ATOM 560 CG ASN A 40 7.043 0.450 5.611 1.00 0.00 C ATOM 561 OD1 ASN A 40 8.059 0.571 6.278 1.00 0.00 O ATOM 562 ND2 ASN A 40 6.119 -0.424 5.962 1.00 0.00 N ATOM 0 H ASN A 40 5.075 0.140 3.043 1.00 0.00 H new ATOM 0 HA ASN A 40 4.977 1.940 5.120 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.013 0.492 3.481 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.632 1.955 4.222 1.00 0.00 H new ATOM 0 HD21 ASN A 40 6.252 -1.001 6.793 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.272 -0.523 5.403 1.00 0.00 H new ATOM 569 N ASP A 41 5.764 3.321 2.237 1.00 0.00 N ATOM 570 CA ASP A 41 6.163 4.527 1.544 1.00 0.00 C ATOM 571 C ASP A 41 4.995 5.522 1.393 1.00 0.00 C ATOM 572 O ASP A 41 5.268 6.714 1.199 1.00 0.00 O ATOM 573 CB ASP A 41 6.847 4.216 0.205 1.00 0.00 C ATOM 574 CG ASP A 41 8.344 3.861 0.260 1.00 0.00 C ATOM 575 OD1 ASP A 41 8.979 4.017 1.332 1.00 0.00 O ATOM 576 OD2 ASP A 41 8.946 3.543 -0.790 1.00 0.00 O ATOM 0 H ASP A 41 5.541 2.544 1.615 1.00 0.00 H new ATOM 0 HA ASP A 41 6.908 5.022 2.167 1.00 0.00 H new ATOM 0 HB2 ASP A 41 6.317 3.386 -0.263 1.00 0.00 H new ATOM 0 HB3 ASP A 41 6.726 5.080 -0.448 1.00 0.00 H new ATOM 581 N CYS A 42 3.728 5.094 1.543 1.00 0.00 N ATOM 582 CA CYS A 42 2.544 5.972 1.513 1.00 0.00 C ATOM 583 C CYS A 42 1.809 6.030 2.861 1.00 0.00 C ATOM 584 O CYS A 42 1.273 7.071 3.253 1.00 0.00 O ATOM 585 CB CYS A 42 1.533 5.535 0.437 1.00 0.00 C ATOM 586 SG CYS A 42 1.276 6.736 -0.895 1.00 0.00 S ATOM 0 H CYS A 42 3.495 4.112 1.691 1.00 0.00 H new ATOM 0 HA CYS A 42 2.935 6.962 1.279 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.872 4.596 0.000 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.575 5.336 0.918 1.00 0.00 H new ATOM 0 HG CYS A 42 2.259 6.661 -1.743 1.00 0.00 H new ATOM 591 N PHE A 43 1.692 4.893 3.538 1.00 0.00 N ATOM 592 CA PHE A 43 0.995 4.716 4.801 1.00 0.00 C ATOM 593 C PHE A 43 2.028 4.853 5.925 1.00 0.00 C ATOM 594 O PHE A 43 3.229 4.672 5.696 1.00 0.00 O ATOM 595 CB PHE A 43 0.281 3.344 4.786 1.00 0.00 C ATOM 596 CG PHE A 43 -0.842 3.238 3.762 1.00 0.00 C ATOM 597 CD1 PHE A 43 -2.141 3.663 4.096 1.00 0.00 C ATOM 598 CD2 PHE A 43 -0.580 2.795 2.449 1.00 0.00 C ATOM 599 CE1 PHE A 43 -3.138 3.723 3.107 1.00 0.00 C ATOM 600 CE2 PHE A 43 -1.603 2.773 1.484 1.00 0.00 C ATOM 601 CZ PHE A 43 -2.883 3.246 1.813 1.00 0.00 C ATOM 0 H PHE A 43 2.105 4.024 3.199 1.00 0.00 H new ATOM 0 HA PHE A 43 0.224 5.469 4.963 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.017 2.566 4.584 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.126 3.148 5.778 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -2.372 3.943 5.113 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.415 2.470 2.182 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -4.106 4.139 3.345 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.404 2.393 0.493 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.669 3.243 1.072 1.00 0.00 H new ATOM 611 N ASP A 44 1.589 5.168 7.149 1.00 0.00 N ATOM 612 CA ASP A 44 2.425 4.901 8.327 1.00 0.00 C ATOM 613 C ASP A 44 2.481 3.389 8.565 1.00 0.00 C ATOM 614 O ASP A 44 1.809 2.604 7.888 1.00 0.00 O ATOM 615 CB ASP A 44 1.955 5.648 9.593 1.00 0.00 C ATOM 616 CG ASP A 44 0.994 4.855 10.476 1.00 0.00 C ATOM 617 OD1 ASP A 44 -0.143 4.603 10.012 1.00 0.00 O ATOM 618 OD2 ASP A 44 1.406 4.416 11.575 1.00 0.00 O ATOM 0 H ASP A 44 0.685 5.596 7.349 1.00 0.00 H new ATOM 0 HA ASP A 44 3.424 5.285 8.120 1.00 0.00 H new ATOM 0 HB2 ASP A 44 2.829 5.922 10.184 1.00 0.00 H new ATOM 0 HB3 ASP A 44 1.470 6.577 9.293 1.00 0.00 H new ATOM 623 N GLU A 45 3.260 2.975 9.557 1.00 0.00 N ATOM 624 CA GLU A 45 3.475 1.566 9.874 1.00 0.00 C ATOM 625 C GLU A 45 2.156 0.912 10.327 1.00 0.00 C ATOM 626 O GLU A 45 1.927 -0.278 10.102 1.00 0.00 O ATOM 627 CB GLU A 45 4.584 1.472 10.935 1.00 0.00 C ATOM 628 CG GLU A 45 5.627 0.374 10.668 1.00 0.00 C ATOM 629 CD GLU A 45 5.241 -1.031 11.140 1.00 0.00 C ATOM 630 OE1 GLU A 45 4.791 -1.199 12.295 1.00 0.00 O ATOM 631 OE2 GLU A 45 5.518 -2.002 10.390 1.00 0.00 O ATOM 0 H GLU A 45 3.766 3.613 10.171 1.00 0.00 H new ATOM 0 HA GLU A 45 3.800 1.015 8.992 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.094 2.433 10.996 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.125 1.292 11.907 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.824 0.337 9.597 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.560 0.658 11.154 1.00 0.00 H new ATOM 638 N THR A 46 1.251 1.701 10.911 1.00 0.00 N ATOM 639 CA THR A 46 -0.074 1.266 11.323 1.00 0.00 C ATOM 640 C THR A 46 -0.946 1.057 10.092 1.00 0.00 C ATOM 641 O THR A 46 -1.459 -0.044 9.905 1.00 0.00 O ATOM 642 CB THR A 46 -0.687 2.281 12.295 1.00 0.00 C ATOM 643 OG1 THR A 46 0.290 2.627 13.259 1.00 0.00 O ATOM 644 CG2 THR A 46 -1.976 1.752 12.929 1.00 0.00 C ATOM 0 H THR A 46 1.430 2.685 11.113 1.00 0.00 H new ATOM 0 HA THR A 46 -0.003 0.315 11.851 1.00 0.00 H new ATOM 0 HB THR A 46 -0.979 3.180 11.752 1.00 0.00 H new ATOM 0 HG1 THR A 46 0.865 3.336 12.902 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.380 2.500 13.611 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.706 1.542 12.148 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.761 0.837 13.480 1.00 0.00 H new ATOM 652 N GLY A 47 -1.096 2.065 9.225 1.00 0.00 N ATOM 653 CA GLY A 47 -1.845 1.975 7.974 1.00 0.00 C ATOM 654 C GLY A 47 -1.252 0.940 7.021 1.00 0.00 C ATOM 655 O GLY A 47 -1.975 0.357 6.209 1.00 0.00 O ATOM 0 H GLY A 47 -0.688 2.987 9.381 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.881 1.716 8.191 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.856 2.950 7.488 1.00 0.00 H new ATOM 659 N THR A 48 0.017 0.596 7.195 1.00 0.00 N ATOM 660 CA THR A 48 0.664 -0.501 6.518 1.00 0.00 C ATOM 661 C THR A 48 0.130 -1.860 6.954 1.00 0.00 C ATOM 662 O THR A 48 -0.047 -2.695 6.076 1.00 0.00 O ATOM 663 CB THR A 48 2.178 -0.340 6.737 1.00 0.00 C ATOM 664 OG1 THR A 48 2.654 0.698 5.916 1.00 0.00 O ATOM 665 CG2 THR A 48 3.022 -1.582 6.477 1.00 0.00 C ATOM 0 H THR A 48 0.637 1.094 7.833 1.00 0.00 H new ATOM 0 HA THR A 48 0.444 -0.469 5.451 1.00 0.00 H new ATOM 0 HB THR A 48 2.287 -0.125 7.800 1.00 0.00 H new ATOM 0 HG1 THR A 48 2.495 1.560 6.353 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.072 -1.354 6.662 1.00 0.00 H new ATOM 0 HG22 THR A 48 2.702 -2.385 7.141 1.00 0.00 H new ATOM 0 HG23 THR A 48 2.896 -1.897 5.441 1.00 0.00 H new ATOM 673 N GLY A 49 -0.148 -2.136 8.230 1.00 0.00 N ATOM 674 CA GLY A 49 -0.433 -3.501 8.685 1.00 0.00 C ATOM 675 C GLY A 49 -1.521 -4.240 7.892 1.00 0.00 C ATOM 676 O GLY A 49 -1.435 -5.441 7.646 1.00 0.00 O ATOM 0 H GLY A 49 -0.182 -1.433 8.968 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.488 -4.083 8.637 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.732 -3.463 9.733 1.00 0.00 H new ATOM 680 N ALA A 50 -2.563 -3.531 7.485 1.00 0.00 N ATOM 681 CA ALA A 50 -3.659 -3.978 6.644 1.00 0.00 C ATOM 682 C ALA A 50 -3.220 -4.104 5.187 1.00 0.00 C ATOM 683 O ALA A 50 -3.498 -5.100 4.522 1.00 0.00 O ATOM 684 CB ALA A 50 -4.730 -2.895 6.744 1.00 0.00 C ATOM 0 H ALA A 50 -2.671 -2.554 7.756 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.015 -4.956 6.968 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -5.587 -3.173 6.130 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -5.046 -2.791 7.782 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -4.323 -1.947 6.392 1.00 0.00 H new ATOM 690 N CYS A 51 -2.533 -3.072 4.694 1.00 0.00 N ATOM 691 CA CYS A 51 -2.092 -2.933 3.324 1.00 0.00 C ATOM 692 C CYS A 51 -1.136 -4.092 3.015 1.00 0.00 C ATOM 693 O CYS A 51 -1.211 -4.728 1.967 1.00 0.00 O ATOM 694 CB CYS A 51 -1.454 -1.547 3.168 1.00 0.00 C ATOM 695 SG CYS A 51 -1.291 -0.942 1.471 1.00 0.00 S ATOM 0 H CYS A 51 -2.261 -2.279 5.274 1.00 0.00 H new ATOM 0 HA CYS A 51 -2.910 -2.991 2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -2.047 -0.829 3.734 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.463 -1.571 3.622 1.00 0.00 H new ATOM 0 HG CYS A 51 -2.420 -0.428 1.083 1.00 0.00 H new ATOM 700 N ARG A 52 -0.303 -4.462 3.996 1.00 0.00 N ATOM 701 CA ARG A 52 0.548 -5.631 3.940 1.00 0.00 C ATOM 702 C ARG A 52 -0.257 -6.872 3.657 1.00 0.00 C ATOM 703 O ARG A 52 0.144 -7.589 2.763 1.00 0.00 O ATOM 704 CB ARG A 52 1.317 -5.890 5.215 1.00 0.00 C ATOM 705 CG ARG A 52 2.424 -4.895 5.418 1.00 0.00 C ATOM 706 CD ARG A 52 3.161 -5.315 6.681 1.00 0.00 C ATOM 707 NE ARG A 52 4.587 -5.108 6.477 1.00 0.00 N ATOM 708 CZ ARG A 52 5.381 -4.381 7.278 1.00 0.00 C ATOM 709 NH1 ARG A 52 4.874 -3.776 8.351 1.00 0.00 N ATOM 710 NH2 ARG A 52 6.665 -4.245 7.001 1.00 0.00 N ATOM 0 H ARG A 52 -0.209 -3.937 4.865 1.00 0.00 H new ATOM 0 HA ARG A 52 1.256 -5.415 3.140 1.00 0.00 H new ATOM 0 HB2 ARG A 52 0.635 -5.851 6.064 1.00 0.00 H new ATOM 0 HB3 ARG A 52 1.735 -6.896 5.188 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.098 -4.885 4.561 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.024 -3.886 5.520 1.00 0.00 H new ATOM 0 HD2 ARG A 52 2.812 -4.733 7.534 1.00 0.00 H new ATOM 0 HD3 ARG A 52 2.959 -6.362 6.906 1.00 0.00 H new ATOM 0 HE ARG A 52 5.016 -5.549 5.663 1.00 0.00 H new ATOM 0 HH11 ARG A 52 3.881 -3.865 8.565 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.479 -3.224 8.959 1.00 0.00 H new ATOM 0 HH21 ARG A 52 7.059 -4.694 6.174 1.00 0.00 H new ATOM 0 HH22 ARG A 52 7.263 -3.691 7.614 1.00 0.00 H new ATOM 724 N ALA A 53 -1.330 -7.163 4.393 1.00 0.00 N ATOM 725 CA ALA A 53 -2.093 -8.388 4.172 1.00 0.00 C ATOM 726 C ALA A 53 -2.644 -8.437 2.743 1.00 0.00 C ATOM 727 O ALA A 53 -2.574 -9.469 2.076 1.00 0.00 O ATOM 728 CB ALA A 53 -3.236 -8.489 5.182 1.00 0.00 C ATOM 0 H ALA A 53 -1.687 -6.570 5.142 1.00 0.00 H new ATOM 0 HA ALA A 53 -1.423 -9.237 4.310 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.797 -9.407 5.006 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -2.828 -8.501 6.193 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -3.899 -7.631 5.068 1.00 0.00 H new ATOM 734 N GLN A 54 -3.147 -7.303 2.250 1.00 0.00 N ATOM 735 CA GLN A 54 -3.635 -7.167 0.883 1.00 0.00 C ATOM 736 C GLN A 54 -2.493 -7.282 -0.143 1.00 0.00 C ATOM 737 O GLN A 54 -2.768 -7.463 -1.322 1.00 0.00 O ATOM 738 CB GLN A 54 -4.365 -5.824 0.757 1.00 0.00 C ATOM 739 CG GLN A 54 -5.257 -5.661 -0.484 1.00 0.00 C ATOM 740 CD GLN A 54 -6.722 -6.028 -0.268 1.00 0.00 C ATOM 741 OE1 GLN A 54 -7.435 -5.375 0.493 1.00 0.00 O ATOM 742 NE2 GLN A 54 -7.251 -7.009 -0.985 1.00 0.00 N ATOM 0 H GLN A 54 -3.226 -6.446 2.798 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.326 -7.981 0.665 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -4.981 -5.682 1.645 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.622 -5.027 0.754 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.202 -4.626 -0.821 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -4.856 -6.280 -1.287 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -6.663 -7.553 -1.617 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -8.246 -7.220 -0.905 1.00 0.00 H new ATOM 751 N ALA A 55 -1.223 -7.219 0.253 1.00 0.00 N ATOM 752 CA ALA A 55 -0.107 -7.612 -0.593 1.00 0.00 C ATOM 753 C ALA A 55 0.217 -9.090 -0.317 1.00 0.00 C ATOM 754 O ALA A 55 -0.077 -9.948 -1.146 1.00 0.00 O ATOM 755 CB ALA A 55 1.067 -6.646 -0.358 1.00 0.00 C ATOM 0 H ALA A 55 -0.942 -6.891 1.177 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.347 -7.539 -1.654 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.908 -6.935 -0.989 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.758 -5.631 -0.607 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.368 -6.687 0.689 1.00 0.00 H new ATOM 761 N PHE A 56 0.773 -9.353 0.870 1.00 0.00 N ATOM 762 CA PHE A 56 1.285 -10.595 1.433 1.00 0.00 C ATOM 763 C PHE A 56 0.448 -11.804 1.023 1.00 0.00 C ATOM 764 O PHE A 56 0.932 -12.721 0.365 1.00 0.00 O ATOM 765 CB PHE A 56 1.269 -10.513 2.970 1.00 0.00 C ATOM 766 CG PHE A 56 1.846 -11.752 3.637 1.00 0.00 C ATOM 767 CD1 PHE A 56 3.160 -12.165 3.350 1.00 0.00 C ATOM 768 CD2 PHE A 56 1.049 -12.537 4.494 1.00 0.00 C ATOM 769 CE1 PHE A 56 3.698 -13.309 3.960 1.00 0.00 C ATOM 770 CE2 PHE A 56 1.586 -13.688 5.098 1.00 0.00 C ATOM 771 CZ PHE A 56 2.916 -14.066 4.846 1.00 0.00 C ATOM 0 H PHE A 56 0.886 -8.595 1.543 1.00 0.00 H new ATOM 0 HA PHE A 56 2.298 -10.722 1.051 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.837 -9.638 3.288 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.244 -10.368 3.310 1.00 0.00 H new ATOM 0 HD1 PHE A 56 3.760 -11.597 2.654 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.025 -12.254 4.687 1.00 0.00 H new ATOM 0 HE1 PHE A 56 4.714 -13.607 3.747 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.974 -14.284 5.758 1.00 0.00 H new ATOM 0 HZ PHE A 56 3.334 -14.935 5.332 1.00 0.00 H new ATOM 781 N GLY A 57 -0.802 -11.816 1.482 1.00 0.00 N ATOM 782 CA GLY A 57 -1.691 -12.957 1.483 1.00 0.00 C ATOM 783 C GLY A 57 -2.623 -12.930 0.293 1.00 0.00 C ATOM 784 O GLY A 57 -3.748 -13.419 0.402 1.00 0.00 O ATOM 0 H GLY A 57 -1.236 -10.984 1.882 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.106 -13.876 1.468 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.274 -12.965 2.404 1.00 0.00 H new ATOM 788 N ASN A 58 -2.233 -12.254 -0.788 1.00 0.00 N ATOM 789 CA ASN A 58 -3.144 -11.765 -1.795 1.00 0.00 C ATOM 790 C ASN A 58 -2.298 -11.605 -3.066 1.00 0.00 C ATOM 791 O ASN A 58 -1.467 -12.490 -3.313 1.00 0.00 O ATOM 792 CB ASN A 58 -3.810 -10.516 -1.214 1.00 0.00 C ATOM 793 CG ASN A 58 -4.939 -9.988 -2.076 1.00 0.00 C ATOM 794 OD1 ASN A 58 -6.012 -10.573 -2.189 1.00 0.00 O ATOM 795 ND2 ASN A 58 -4.723 -8.835 -2.664 1.00 0.00 N ATOM 0 H ASN A 58 -1.256 -12.033 -0.982 1.00 0.00 H new ATOM 0 HA ASN A 58 -3.976 -12.413 -2.073 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -4.196 -10.746 -0.221 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -3.059 -9.735 -1.091 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -5.455 -8.406 -3.230 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -3.823 -8.368 -2.555 1.00 0.00 H new ATOM 802 N SER A 59 -2.529 -10.594 -3.912 1.00 0.00 N ATOM 803 CA SER A 59 -1.979 -10.590 -5.269 1.00 0.00 C ATOM 804 C SER A 59 -0.439 -10.567 -5.272 1.00 0.00 C ATOM 805 O SER A 59 0.173 -11.384 -5.955 1.00 0.00 O ATOM 806 CB SER A 59 -2.617 -9.445 -6.068 1.00 0.00 C ATOM 807 OG SER A 59 -2.408 -9.559 -7.463 1.00 0.00 O ATOM 0 H SER A 59 -3.090 -9.774 -3.681 1.00 0.00 H new ATOM 0 HA SER A 59 -2.236 -11.525 -5.767 1.00 0.00 H new ATOM 0 HB2 SER A 59 -3.688 -9.423 -5.868 1.00 0.00 H new ATOM 0 HB3 SER A 59 -2.208 -8.496 -5.722 1.00 0.00 H new ATOM 0 HG SER A 59 -1.766 -8.878 -7.754 1.00 0.00 H new ATOM 813 N CYS A 60 0.196 -9.663 -4.510 1.00 0.00 N ATOM 814 CA CYS A 60 1.641 -9.515 -4.419 1.00 0.00 C ATOM 815 C CYS A 60 2.302 -10.853 -4.103 1.00 0.00 C ATOM 816 O CYS A 60 2.094 -11.438 -3.037 1.00 0.00 O ATOM 817 CB CYS A 60 1.991 -8.473 -3.354 1.00 0.00 C ATOM 818 SG CYS A 60 3.411 -7.442 -3.759 1.00 0.00 S ATOM 0 H CYS A 60 -0.307 -8.997 -3.924 1.00 0.00 H new ATOM 0 HA CYS A 60 2.020 -9.174 -5.382 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.125 -7.831 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.187 -8.986 -2.412 1.00 0.00 H new ATOM 0 HG CYS A 60 3.206 -6.849 -4.897 1.00 0.00 H new ATOM 823 N LEU A 61 3.086 -11.350 -5.059 1.00 0.00 N ATOM 824 CA LEU A 61 3.562 -12.727 -5.030 1.00 0.00 C ATOM 825 C LEU A 61 4.505 -12.974 -3.854 1.00 0.00 C ATOM 826 O LEU A 61 4.616 -14.113 -3.397 1.00 0.00 O ATOM 827 CB LEU A 61 4.252 -13.135 -6.337 1.00 0.00 C ATOM 828 CG LEU A 61 3.272 -13.608 -7.420 1.00 0.00 C ATOM 829 CD1 LEU A 61 2.657 -12.437 -8.179 1.00 0.00 C ATOM 830 CD2 LEU A 61 4.022 -14.496 -8.415 1.00 0.00 C ATOM 0 H LEU A 61 3.405 -10.814 -5.866 1.00 0.00 H new ATOM 0 HA LEU A 61 2.674 -13.347 -4.907 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.823 -12.288 -6.718 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.966 -13.932 -6.129 1.00 0.00 H new ATOM 0 HG LEU A 61 2.468 -14.157 -6.930 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.970 -12.815 -8.936 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.114 -11.797 -7.483 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.447 -11.861 -8.661 1.00 0.00 H new ATOM 0 HD21 LEU A 61 3.334 -14.837 -9.189 1.00 0.00 H new ATOM 0 HD22 LEU A 61 4.830 -13.926 -8.874 1.00 0.00 H new ATOM 0 HD23 LEU A 61 4.437 -15.358 -7.893 1.00 0.00 H new ATOM 842 N ASN A 62 5.185 -11.929 -3.391 1.00 0.00 N ATOM 843 CA ASN A 62 5.890 -11.796 -2.128 1.00 0.00 C ATOM 844 C ASN A 62 5.721 -10.325 -1.743 1.00 0.00 C ATOM 845 O ASN A 62 5.521 -9.482 -2.621 1.00 0.00 O ATOM 846 CB ASN A 62 7.377 -12.157 -2.266 1.00 0.00 C ATOM 847 CG ASN A 62 8.087 -11.400 -3.385 1.00 0.00 C ATOM 848 OD1 ASN A 62 8.610 -10.309 -3.188 1.00 0.00 O ATOM 849 ND2 ASN A 62 8.140 -11.976 -4.576 1.00 0.00 N ATOM 0 H ASN A 62 5.261 -11.076 -3.946 1.00 0.00 H new ATOM 0 HA ASN A 62 5.493 -12.474 -1.372 1.00 0.00 H new ATOM 0 HB2 ASN A 62 7.882 -11.951 -1.322 1.00 0.00 H new ATOM 0 HB3 ASN A 62 7.467 -13.228 -2.449 1.00 0.00 H new ATOM 0 HD21 ASN A 62 8.621 -11.512 -5.346 1.00 0.00 H new ATOM 0 HD22 ASN A 62 7.700 -12.884 -4.723 1.00 0.00 H new ATOM 856 N TRP A 63 5.737 -10.026 -0.445 1.00 0.00 N ATOM 857 CA TRP A 63 5.629 -8.667 0.084 1.00 0.00 C ATOM 858 C TRP A 63 6.996 -8.029 0.252 1.00 0.00 C ATOM 859 O TRP A 63 7.042 -6.785 0.356 1.00 0.00 O ATOM 860 CB TRP A 63 4.861 -8.668 1.410 1.00 0.00 C ATOM 861 CG TRP A 63 5.398 -9.468 2.568 1.00 0.00 C ATOM 862 CD1 TRP A 63 6.387 -10.393 2.556 1.00 0.00 C ATOM 863 CD2 TRP A 63 4.918 -9.453 3.942 1.00 0.00 C ATOM 864 NE1 TRP A 63 6.542 -10.935 3.814 1.00 0.00 N ATOM 865 CE2 TRP A 63 5.665 -10.386 4.714 1.00 0.00 C ATOM 866 CE3 TRP A 63 3.874 -8.775 4.593 1.00 0.00 C ATOM 867 CZ2 TRP A 63 5.412 -10.614 6.072 1.00 0.00 C ATOM 868 CZ3 TRP A 63 3.611 -8.986 5.962 1.00 0.00 C ATOM 869 CH2 TRP A 63 4.383 -9.899 6.702 1.00 0.00 C ATOM 0 H TRP A 63 5.827 -10.735 0.283 1.00 0.00 H new ATOM 0 HA TRP A 63 5.073 -8.068 -0.638 1.00 0.00 H new ATOM 0 HB2 TRP A 63 4.773 -7.633 1.739 1.00 0.00 H new ATOM 0 HB3 TRP A 63 3.852 -9.024 1.205 1.00 0.00 H new ATOM 0 HD1 TRP A 63 6.969 -10.666 1.688 1.00 0.00 H new ATOM 0 HE1 TRP A 63 7.225 -11.656 4.047 1.00 0.00 H new ATOM 0 HE3 TRP A 63 3.263 -8.081 4.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 6.001 -11.330 6.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 2.812 -8.443 6.445 1.00 0.00 H new ATOM 0 HH2 TRP A 63 4.184 -10.049 7.753 1.00 0.00 H new TER 880 TRP A 63