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= -0.0698 K(o=2,f=-1.4!) USER MOD Set 1.2: A 34 CYS SG : rot 95:sc= 1.06 USER MOD Set 1.3: A 59 SER OG : rot 180:sc= 0 USER MOD Set 1.4: A 60 CYS SG : rot 180:sc= 1.05 USER MOD Set 2.1: A 39 CYS SG : rot -70:sc= 1.18 USER MOD Set 2.2: A 51 CYS SG : rot 82:sc= 1.19 USER MOD Set 3.1: A 40 ASN :FLIP amide:sc= -0.48 F(o=-1.6,f=-0.21) USER MOD Set 3.2: A 48 THR OG1 : rot 84:sc= 0.27 USER MOD Set 4.1: A 13 CYS SG : rot -79:sc= 1.36 USER MOD Set 4.2: A 25 CYS SG : rot 70:sc= 1.53 USER MOD Set 4.3: A 38 CYS SG : rot -86:sc= 1.2 USER MOD Set 4.4: A 42 CYS SG : rot -83:sc= 0.928 USER MOD Set 5.1: A 1 THR OG1 : rot -79:sc= 1.27 USER MOD Set 5.2: A 6 HIS : no HE2:sc= 0.763 K(o=2,f=-1.6) USER MOD Single : A 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.435 X(o=-0.43,f=-0.64) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0.468 X(o=0.47,f=0) USER MOD Single : A 15 TYR OH : rot 175:sc= 0.636 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= 0.0223 USER MOD Single : A 19 GLN : amide:sc= 0.947 K(o=0.95,f=-0.29) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -79:sc= 1.27 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 1.07 K(o=1.1,f=-1.3) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 33:sc= 0.308 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 58 ASN : amide:sc= 0.152 X(o=0.15,f=-0.14) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.453 -0.201 11.977 1.00 0.00 N ATOM 2 CA THR A 1 -7.468 0.803 11.558 1.00 0.00 C ATOM 3 C THR A 1 -7.941 1.420 10.238 1.00 0.00 C ATOM 4 O THR A 1 -8.253 2.605 10.220 1.00 0.00 O ATOM 5 CB THR A 1 -6.031 0.233 11.561 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.257 1.058 12.397 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.292 0.140 10.216 1.00 0.00 C ATOM 0 H1 THR A 1 -8.149 -0.632 12.873 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.379 0.254 12.108 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.530 -0.938 11.247 1.00 0.00 H new ATOM 0 HA THR A 1 -7.405 1.619 12.278 1.00 0.00 H new ATOM 0 HB THR A 1 -6.148 -0.800 11.887 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.008 1.873 11.913 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.298 -0.278 10.375 1.00 0.00 H new ATOM 0 HG22 THR A 1 -5.852 -0.504 9.537 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.202 1.135 9.781 1.00 0.00 H new ATOM 15 N ASP A 2 -8.062 0.599 9.178 1.00 0.00 N ATOM 16 CA ASP A 2 -8.280 0.990 7.779 1.00 0.00 C ATOM 17 C ASP A 2 -7.125 1.855 7.224 1.00 0.00 C ATOM 18 O ASP A 2 -6.357 2.414 8.004 1.00 0.00 O ATOM 19 CB ASP A 2 -9.619 1.722 7.679 1.00 0.00 C ATOM 20 CG ASP A 2 -10.295 1.478 6.338 1.00 0.00 C ATOM 21 OD1 ASP A 2 -10.905 0.398 6.175 1.00 0.00 O ATOM 22 OD2 ASP A 2 -10.184 2.296 5.402 1.00 0.00 O ATOM 0 H ASP A 2 -8.006 -0.414 9.285 1.00 0.00 H new ATOM 0 HA ASP A 2 -8.303 0.091 7.164 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.276 1.391 8.483 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.460 2.791 7.817 1.00 0.00 H new ATOM 27 N PRO A 3 -6.900 1.986 5.904 1.00 0.00 N ATOM 28 CA PRO A 3 -5.921 2.948 5.384 1.00 0.00 C ATOM 29 C PRO A 3 -6.381 4.389 5.588 1.00 0.00 C ATOM 30 O PRO A 3 -5.547 5.294 5.674 1.00 0.00 O ATOM 31 CB PRO A 3 -5.785 2.653 3.892 1.00 0.00 C ATOM 32 CG PRO A 3 -7.043 1.855 3.547 1.00 0.00 C ATOM 33 CD PRO A 3 -7.331 1.104 4.841 1.00 0.00 C ATOM 0 HA PRO A 3 -4.973 2.845 5.912 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.725 3.572 3.309 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -4.881 2.082 3.680 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.870 2.506 3.264 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -6.874 1.174 2.713 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.392 0.870 4.931 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -6.792 0.157 4.874 1.00 0.00 H new ATOM 41 N GLU A 4 -7.703 4.552 5.654 1.00 0.00 N ATOM 42 CA GLU A 4 -8.442 5.805 5.684 1.00 0.00 C ATOM 43 C GLU A 4 -7.836 6.773 6.697 1.00 0.00 C ATOM 44 O GLU A 4 -7.382 7.856 6.336 1.00 0.00 O ATOM 45 CB GLU A 4 -9.907 5.473 6.005 1.00 0.00 C ATOM 46 CG GLU A 4 -10.854 6.676 5.995 1.00 0.00 C ATOM 47 CD GLU A 4 -12.227 6.337 6.593 1.00 0.00 C ATOM 48 OE1 GLU A 4 -12.805 5.271 6.281 1.00 0.00 O ATOM 49 OE2 GLU A 4 -12.734 7.158 7.401 1.00 0.00 O ATOM 0 H GLU A 4 -8.328 3.747 5.690 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.387 6.307 4.718 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.266 4.740 5.282 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.951 5.001 6.987 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.406 7.494 6.559 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.982 7.027 4.971 1.00 0.00 H new ATOM 56 N GLU A 5 -7.811 6.385 7.969 1.00 0.00 N ATOM 57 CA GLU A 5 -7.523 7.297 9.076 1.00 0.00 C ATOM 58 C GLU A 5 -6.035 7.273 9.431 1.00 0.00 C ATOM 59 O GLU A 5 -5.657 7.387 10.596 1.00 0.00 O ATOM 60 CB GLU A 5 -8.465 7.005 10.255 1.00 0.00 C ATOM 61 CG GLU A 5 -9.922 7.103 9.777 1.00 0.00 C ATOM 62 CD GLU A 5 -10.907 7.510 10.871 1.00 0.00 C ATOM 63 OE1 GLU A 5 -11.276 6.665 11.719 1.00 0.00 O ATOM 64 OE2 GLU A 5 -11.405 8.658 10.827 1.00 0.00 O ATOM 0 H GLU A 5 -7.991 5.425 8.264 1.00 0.00 H new ATOM 0 HA GLU A 5 -7.725 8.325 8.775 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.268 6.011 10.655 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -8.287 7.715 11.063 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -9.979 7.826 8.963 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.226 6.139 9.369 1.00 0.00 H new ATOM 71 N HIS A 6 -5.192 7.079 8.412 1.00 0.00 N ATOM 72 CA HIS A 6 -3.752 7.007 8.554 1.00 0.00 C ATOM 73 C HIS A 6 -3.086 7.819 7.445 1.00 0.00 C ATOM 74 O HIS A 6 -2.573 8.893 7.741 1.00 0.00 O ATOM 75 CB HIS A 6 -3.297 5.542 8.588 1.00 0.00 C ATOM 76 CG HIS A 6 -3.723 4.820 9.841 1.00 0.00 C ATOM 77 ND1 HIS A 6 -2.977 4.717 10.997 1.00 0.00 N ATOM 78 CD2 HIS A 6 -4.951 4.254 10.077 1.00 0.00 C ATOM 79 CE1 HIS A 6 -3.733 4.066 11.894 1.00 0.00 C ATOM 80 NE2 HIS A 6 -4.915 3.713 11.364 1.00 0.00 N ATOM 0 H HIS A 6 -5.508 6.966 7.449 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.443 7.448 9.502 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.702 5.022 7.720 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -2.211 5.503 8.505 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.031 5.069 11.142 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -5.788 4.231 9.395 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -3.431 3.854 12.909 1.00 0.00 H new ATOM 88 N PHE A 7 -3.052 7.276 6.217 1.00 0.00 N ATOM 89 CA PHE A 7 -2.433 7.818 5.000 1.00 0.00 C ATOM 90 C PHE A 7 -1.300 8.806 5.298 1.00 0.00 C ATOM 91 O PHE A 7 -1.509 10.019 5.272 1.00 0.00 O ATOM 92 CB PHE A 7 -3.504 8.370 4.041 1.00 0.00 C ATOM 93 CG PHE A 7 -3.068 8.714 2.618 1.00 0.00 C ATOM 94 CD1 PHE A 7 -1.766 8.463 2.122 1.00 0.00 C ATOM 95 CD2 PHE A 7 -4.026 9.268 1.749 1.00 0.00 C ATOM 96 CE1 PHE A 7 -1.453 8.714 0.776 1.00 0.00 C ATOM 97 CE2 PHE A 7 -3.711 9.524 0.403 1.00 0.00 C ATOM 98 CZ PHE A 7 -2.434 9.209 -0.091 1.00 0.00 C ATOM 0 H PHE A 7 -3.493 6.374 6.037 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.943 6.995 4.480 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.309 7.637 3.978 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -3.926 9.269 4.490 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.007 8.075 2.785 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.014 9.499 2.120 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.455 8.525 0.410 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.450 9.963 -0.251 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.210 9.349 -1.138 1.00 0.00 H new ATOM 108 N ASP A 8 -0.100 8.290 5.569 1.00 0.00 N ATOM 109 CA ASP A 8 1.081 9.072 5.935 1.00 0.00 C ATOM 110 C ASP A 8 2.196 8.701 4.958 1.00 0.00 C ATOM 111 O ASP A 8 2.939 7.756 5.216 1.00 0.00 O ATOM 112 CB ASP A 8 1.453 8.821 7.399 1.00 0.00 C ATOM 113 CG ASP A 8 2.501 9.823 7.880 1.00 0.00 C ATOM 114 OD1 ASP A 8 2.124 10.956 8.260 1.00 0.00 O ATOM 115 OD2 ASP A 8 3.708 9.489 7.942 1.00 0.00 O ATOM 0 H ASP A 8 0.082 7.287 5.539 1.00 0.00 H new ATOM 0 HA ASP A 8 0.893 10.143 5.859 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.562 8.895 8.022 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.837 7.807 7.511 1.00 0.00 H new ATOM 120 N PRO A 9 2.234 9.319 3.767 1.00 0.00 N ATOM 121 CA PRO A 9 3.217 9.005 2.742 1.00 0.00 C ATOM 122 C PRO A 9 4.566 9.670 3.010 1.00 0.00 C ATOM 123 O PRO A 9 4.624 10.857 3.339 1.00 0.00 O ATOM 124 CB PRO A 9 2.613 9.527 1.442 1.00 0.00 C ATOM 125 CG PRO A 9 1.607 10.595 1.854 1.00 0.00 C ATOM 126 CD PRO A 9 1.208 10.223 3.271 1.00 0.00 C ATOM 0 HA PRO A 9 3.420 7.935 2.712 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.383 9.944 0.792 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.127 8.725 0.886 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.049 11.591 1.816 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.744 10.603 1.189 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.137 11.111 3.899 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.229 9.743 3.285 1.00 0.00 H new ATOM 134 N ASN A 10 5.662 8.946 2.772 1.00 0.00 N ATOM 135 CA ASN A 10 6.989 9.551 2.664 1.00 0.00 C ATOM 136 C ASN A 10 7.140 10.196 1.289 1.00 0.00 C ATOM 137 O ASN A 10 6.323 9.978 0.387 1.00 0.00 O ATOM 138 CB ASN A 10 8.122 8.526 2.817 1.00 0.00 C ATOM 139 CG ASN A 10 8.069 7.711 4.091 1.00 0.00 C ATOM 140 OD1 ASN A 10 7.814 8.244 5.166 1.00 0.00 O ATOM 141 ND2 ASN A 10 8.359 6.430 3.969 1.00 0.00 N ATOM 0 H ASN A 10 5.655 7.933 2.650 1.00 0.00 H new ATOM 0 HA ASN A 10 7.067 10.281 3.470 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.096 7.846 1.965 1.00 0.00 H new ATOM 0 HB3 ASN A 10 9.076 9.051 2.777 1.00 0.00 H new ATOM 0 HD21 ASN A 10 8.379 5.831 4.794 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.563 6.039 3.049 1.00 0.00 H new ATOM 148 N THR A 11 8.264 10.888 1.087 1.00 0.00 N ATOM 149 CA THR A 11 8.638 11.568 -0.153 1.00 0.00 C ATOM 150 C THR A 11 9.142 10.567 -1.216 1.00 0.00 C ATOM 151 O THR A 11 10.152 10.794 -1.892 1.00 0.00 O ATOM 152 CB THR A 11 9.632 12.708 0.162 1.00 0.00 C ATOM 153 OG1 THR A 11 10.814 12.227 0.779 1.00 0.00 O ATOM 154 CG2 THR A 11 9.025 13.751 1.108 1.00 0.00 C ATOM 0 H THR A 11 8.969 10.994 1.817 1.00 0.00 H new ATOM 0 HA THR A 11 7.758 12.030 -0.601 1.00 0.00 H new ATOM 0 HB THR A 11 9.865 13.159 -0.802 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.417 12.978 0.960 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.757 14.535 1.303 1.00 0.00 H new ATOM 0 HG22 THR A 11 8.139 14.188 0.647 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.747 13.272 2.047 1.00 0.00 H new ATOM 162 N ASN A 12 8.442 9.438 -1.344 1.00 0.00 N ATOM 163 CA ASN A 12 8.499 8.506 -2.463 1.00 0.00 C ATOM 164 C ASN A 12 7.091 8.353 -3.059 1.00 0.00 C ATOM 165 O ASN A 12 6.965 8.118 -4.263 1.00 0.00 O ATOM 166 CB ASN A 12 9.036 7.137 -1.990 1.00 0.00 C ATOM 167 CG ASN A 12 9.562 6.191 -3.057 1.00 0.00 C ATOM 168 OD1 ASN A 12 10.346 5.294 -2.765 1.00 0.00 O ATOM 169 ND2 ASN A 12 9.076 6.249 -4.277 1.00 0.00 N ATOM 0 H ASN A 12 7.783 9.136 -0.626 1.00 0.00 H new ATOM 0 HA ASN A 12 9.175 8.891 -3.226 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.838 7.318 -1.274 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.236 6.628 -1.452 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.352 5.553 -4.969 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.423 6.990 -4.531 1.00 0.00 H new ATOM 176 N CYS A 13 6.023 8.414 -2.250 1.00 0.00 N ATOM 177 CA CYS A 13 4.649 8.215 -2.697 1.00 0.00 C ATOM 178 C CYS A 13 4.232 9.352 -3.628 1.00 0.00 C ATOM 179 O CYS A 13 4.238 10.517 -3.223 1.00 0.00 O ATOM 180 CB CYS A 13 3.710 8.180 -1.495 1.00 0.00 C ATOM 181 SG CYS A 13 1.960 7.930 -1.915 1.00 0.00 S ATOM 0 H CYS A 13 6.098 8.607 -1.251 1.00 0.00 H new ATOM 0 HA CYS A 13 4.590 7.267 -3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.028 7.381 -0.825 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.809 9.116 -0.945 1.00 0.00 H new ATOM 0 HG CYS A 13 1.446 9.053 -2.320 1.00 0.00 H new ATOM 186 N ASP A 14 3.850 9.042 -4.867 1.00 0.00 N ATOM 187 CA ASP A 14 3.462 10.076 -5.832 1.00 0.00 C ATOM 188 C ASP A 14 1.951 10.333 -5.812 1.00 0.00 C ATOM 189 O ASP A 14 1.493 11.376 -6.281 1.00 0.00 O ATOM 190 CB ASP A 14 3.928 9.686 -7.249 1.00 0.00 C ATOM 191 CG ASP A 14 4.681 10.859 -7.892 1.00 0.00 C ATOM 192 OD1 ASP A 14 4.065 11.902 -8.212 1.00 0.00 O ATOM 193 OD2 ASP A 14 5.913 10.747 -8.069 1.00 0.00 O ATOM 0 H ASP A 14 3.800 8.089 -5.227 1.00 0.00 H new ATOM 0 HA ASP A 14 3.954 11.004 -5.541 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.575 8.810 -7.200 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.069 9.414 -7.862 1.00 0.00 H new ATOM 198 N TYR A 15 1.171 9.377 -5.299 1.00 0.00 N ATOM 199 CA TYR A 15 -0.289 9.423 -5.278 1.00 0.00 C ATOM 200 C TYR A 15 -0.782 10.082 -3.990 1.00 0.00 C ATOM 201 O TYR A 15 -0.051 10.220 -3.007 1.00 0.00 O ATOM 202 CB TYR A 15 -0.844 8.002 -5.461 1.00 0.00 C ATOM 203 CG TYR A 15 -0.547 7.320 -6.795 1.00 0.00 C ATOM 204 CD1 TYR A 15 0.098 7.970 -7.871 1.00 0.00 C ATOM 205 CD2 TYR A 15 -0.943 5.984 -6.960 1.00 0.00 C ATOM 206 CE1 TYR A 15 0.356 7.278 -9.068 1.00 0.00 C ATOM 207 CE2 TYR A 15 -0.698 5.295 -8.154 1.00 0.00 C ATOM 208 CZ TYR A 15 -0.031 5.930 -9.217 1.00 0.00 C ATOM 209 OH TYR A 15 0.247 5.238 -10.356 1.00 0.00 O ATOM 0 H TYR A 15 1.550 8.529 -4.877 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.656 10.034 -6.103 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.447 7.376 -4.662 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.925 8.039 -5.330 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.395 9.004 -7.774 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.447 5.477 -6.150 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.855 7.784 -9.881 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.023 4.270 -8.259 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.024 4.303 -10.245 1.00 0.00 H new ATOM 219 N THR A 16 -2.042 10.495 -4.008 1.00 0.00 N ATOM 220 CA THR A 16 -2.688 11.331 -3.005 1.00 0.00 C ATOM 221 C THR A 16 -4.143 10.885 -2.780 1.00 0.00 C ATOM 222 O THR A 16 -4.927 11.603 -2.156 1.00 0.00 O ATOM 223 CB THR A 16 -2.597 12.800 -3.443 1.00 0.00 C ATOM 224 OG1 THR A 16 -2.915 12.947 -4.815 1.00 0.00 O ATOM 225 CG2 THR A 16 -1.199 13.387 -3.225 1.00 0.00 C ATOM 0 H THR A 16 -2.676 10.241 -4.765 1.00 0.00 H new ATOM 0 HA THR A 16 -2.176 11.224 -2.049 1.00 0.00 H new ATOM 0 HB THR A 16 -3.316 13.337 -2.824 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.851 13.892 -5.066 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.186 14.427 -3.550 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.943 13.334 -2.167 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.471 12.817 -3.803 1.00 0.00 H new ATOM 233 N ASN A 17 -4.521 9.688 -3.256 1.00 0.00 N ATOM 234 CA ASN A 17 -5.832 9.112 -2.986 1.00 0.00 C ATOM 235 C ASN A 17 -5.626 7.973 -2.023 1.00 0.00 C ATOM 236 O ASN A 17 -4.637 7.243 -2.094 1.00 0.00 O ATOM 237 CB ASN A 17 -6.495 8.498 -4.220 1.00 0.00 C ATOM 238 CG ASN A 17 -7.194 9.495 -5.109 1.00 0.00 C ATOM 239 OD1 ASN A 17 -8.415 9.622 -5.073 1.00 0.00 O ATOM 240 ND2 ASN A 17 -6.450 10.161 -5.958 1.00 0.00 N ATOM 0 H ASN A 17 -3.923 9.100 -3.836 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.468 9.916 -2.614 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.737 7.977 -4.804 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.217 7.749 -3.895 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.883 10.809 -6.616 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.438 10.031 -5.961 1.00 0.00 H new ATOM 247 N SER A 18 -6.664 7.739 -1.248 1.00 0.00 N ATOM 248 CA SER A 18 -6.830 6.602 -0.363 1.00 0.00 C ATOM 249 C SER A 18 -7.440 5.406 -1.127 1.00 0.00 C ATOM 250 O SER A 18 -8.007 4.496 -0.525 1.00 0.00 O ATOM 251 CB SER A 18 -7.667 7.044 0.850 1.00 0.00 C ATOM 252 OG SER A 18 -8.868 7.696 0.465 1.00 0.00 O ATOM 0 H SER A 18 -7.462 8.374 -1.216 1.00 0.00 H new ATOM 0 HA SER A 18 -5.865 6.255 0.007 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.908 6.173 1.460 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.075 7.715 1.473 1.00 0.00 H new ATOM 0 HG SER A 18 -9.369 7.958 1.265 1.00 0.00 H new ATOM 258 N GLN A 19 -7.316 5.359 -2.455 1.00 0.00 N ATOM 259 CA GLN A 19 -7.581 4.182 -3.258 1.00 0.00 C ATOM 260 C GLN A 19 -6.390 3.939 -4.164 1.00 0.00 C ATOM 261 O GLN A 19 -5.765 2.900 -4.018 1.00 0.00 O ATOM 262 CB GLN A 19 -8.895 4.331 -4.031 1.00 0.00 C ATOM 263 CG GLN A 19 -9.398 2.979 -4.558 1.00 0.00 C ATOM 264 CD GLN A 19 -9.882 2.085 -3.416 1.00 0.00 C ATOM 265 OE1 GLN A 19 -10.878 2.381 -2.761 1.00 0.00 O ATOM 266 NE2 GLN A 19 -9.225 0.980 -3.113 1.00 0.00 N ATOM 0 H GLN A 19 -7.020 6.164 -3.008 1.00 0.00 H new ATOM 0 HA GLN A 19 -7.710 3.309 -2.619 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -9.651 4.773 -3.382 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.751 5.017 -4.866 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.211 3.141 -5.266 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.598 2.477 -5.102 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.396 0.718 -3.646 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.547 0.389 -2.346 1.00 0.00 H new ATOM 275 N ASP A 20 -6.030 4.887 -5.038 1.00 0.00 N ATOM 276 CA ASP A 20 -4.993 4.709 -6.053 1.00 0.00 C ATOM 277 C ASP A 20 -3.707 4.195 -5.417 1.00 0.00 C ATOM 278 O ASP A 20 -3.145 3.202 -5.865 1.00 0.00 O ATOM 279 CB ASP A 20 -4.711 6.033 -6.785 1.00 0.00 C ATOM 280 CG ASP A 20 -5.852 6.537 -7.676 1.00 0.00 C ATOM 281 OD1 ASP A 20 -7.002 6.611 -7.178 1.00 0.00 O ATOM 282 OD2 ASP A 20 -5.591 6.928 -8.840 1.00 0.00 O ATOM 0 H ASP A 20 -6.460 5.812 -5.057 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.354 3.977 -6.775 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.484 6.799 -6.044 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.819 5.908 -7.399 1.00 0.00 H new ATOM 287 N ALA A 21 -3.245 4.859 -4.354 1.00 0.00 N ATOM 288 CA ALA A 21 -2.057 4.455 -3.614 1.00 0.00 C ATOM 289 C ALA A 21 -2.165 2.999 -3.160 1.00 0.00 C ATOM 290 O ALA A 21 -1.351 2.177 -3.572 1.00 0.00 O ATOM 291 CB ALA A 21 -1.815 5.403 -2.442 1.00 0.00 C ATOM 0 H ALA A 21 -3.692 5.698 -3.984 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.193 4.519 -4.275 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.924 5.089 -1.898 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.673 6.416 -2.817 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.675 5.381 -1.773 1.00 0.00 H new ATOM 297 N TRP A 22 -3.170 2.677 -2.341 1.00 0.00 N ATOM 298 CA TRP A 22 -3.402 1.338 -1.812 1.00 0.00 C ATOM 299 C TRP A 22 -3.456 0.308 -2.931 1.00 0.00 C ATOM 300 O TRP A 22 -2.767 -0.706 -2.865 1.00 0.00 O ATOM 301 CB TRP A 22 -4.695 1.338 -1.004 1.00 0.00 C ATOM 302 CG TRP A 22 -5.191 0.015 -0.511 1.00 0.00 C ATOM 303 CD1 TRP A 22 -5.929 -0.870 -1.219 1.00 0.00 C ATOM 304 CD2 TRP A 22 -5.075 -0.541 0.830 1.00 0.00 C ATOM 305 NE1 TRP A 22 -6.272 -1.935 -0.411 1.00 0.00 N ATOM 306 CE2 TRP A 22 -5.808 -1.763 0.878 1.00 0.00 C ATOM 307 CE3 TRP A 22 -4.453 -0.111 2.018 1.00 0.00 C ATOM 308 CZ2 TRP A 22 -5.931 -2.509 2.060 1.00 0.00 C ATOM 309 CZ3 TRP A 22 -4.617 -0.819 3.224 1.00 0.00 C ATOM 310 CH2 TRP A 22 -5.341 -2.021 3.238 1.00 0.00 C ATOM 0 H TRP A 22 -3.859 3.359 -2.022 1.00 0.00 H new ATOM 0 HA TRP A 22 -2.572 1.062 -1.161 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -4.555 1.989 -0.141 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -5.477 1.785 -1.617 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -6.207 -0.760 -2.257 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -6.802 -2.747 -0.727 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.839 0.778 2.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -6.471 -3.444 2.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -4.186 -0.437 4.138 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -5.445 -2.574 4.160 1.00 0.00 H new ATOM 321 N ASP A 23 -4.278 0.530 -3.952 1.00 0.00 N ATOM 322 CA ASP A 23 -4.510 -0.433 -5.023 1.00 0.00 C ATOM 323 C ASP A 23 -3.180 -0.781 -5.678 1.00 0.00 C ATOM 324 O ASP A 23 -2.836 -1.956 -5.841 1.00 0.00 O ATOM 325 CB ASP A 23 -5.513 0.114 -6.054 1.00 0.00 C ATOM 326 CG ASP A 23 -6.980 -0.063 -5.635 1.00 0.00 C ATOM 327 OD1 ASP A 23 -7.259 -0.396 -4.460 1.00 0.00 O ATOM 328 OD2 ASP A 23 -7.865 0.157 -6.492 1.00 0.00 O ATOM 0 H ASP A 23 -4.808 1.395 -4.060 1.00 0.00 H new ATOM 0 HA ASP A 23 -4.948 -1.338 -4.602 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.315 1.174 -6.215 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.353 -0.389 -7.008 1.00 0.00 H new ATOM 333 N TYR A 24 -2.381 0.233 -6.001 1.00 0.00 N ATOM 334 CA TYR A 24 -1.066 0.001 -6.552 1.00 0.00 C ATOM 335 C TYR A 24 -0.193 -0.745 -5.526 1.00 0.00 C ATOM 336 O TYR A 24 0.283 -1.840 -5.833 1.00 0.00 O ATOM 337 CB TYR A 24 -0.471 1.324 -7.041 1.00 0.00 C ATOM 338 CG TYR A 24 -0.959 1.710 -8.432 1.00 0.00 C ATOM 339 CD1 TYR A 24 -2.311 2.027 -8.681 1.00 0.00 C ATOM 340 CD2 TYR A 24 -0.043 1.760 -9.494 1.00 0.00 C ATOM 341 CE1 TYR A 24 -2.738 2.393 -9.969 1.00 0.00 C ATOM 342 CE2 TYR A 24 -0.463 2.072 -10.796 1.00 0.00 C ATOM 343 CZ TYR A 24 -1.820 2.368 -11.044 1.00 0.00 C ATOM 344 OH TYR A 24 -2.240 2.554 -12.326 1.00 0.00 O ATOM 0 H TYR A 24 -2.628 1.216 -5.888 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.120 -0.648 -7.426 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.729 2.116 -6.337 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.616 1.247 -7.050 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.026 1.988 -7.873 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.001 1.555 -9.306 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.762 2.692 -10.137 1.00 0.00 H new ATOM 0 HE2 TYR A 24 0.251 2.086 -11.606 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.472 2.505 -12.932 1.00 0.00 H new ATOM 354 N CYS A 25 -0.044 -0.226 -4.298 1.00 0.00 N ATOM 355 CA CYS A 25 0.767 -0.819 -3.223 1.00 0.00 C ATOM 356 C CYS A 25 0.475 -2.306 -3.005 1.00 0.00 C ATOM 357 O CYS A 25 1.373 -3.085 -2.683 1.00 0.00 O ATOM 358 CB CYS A 25 0.514 -0.117 -1.879 1.00 0.00 C ATOM 359 SG CYS A 25 1.032 1.605 -1.717 1.00 0.00 S ATOM 0 H CYS A 25 -0.498 0.643 -4.017 1.00 0.00 H new ATOM 0 HA CYS A 25 1.799 -0.692 -3.549 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.555 -0.166 -1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.016 -0.692 -1.101 1.00 0.00 H new ATOM 0 HG CYS A 25 0.264 2.360 -2.445 1.00 0.00 H new ATOM 364 N THR A 26 -0.785 -2.701 -3.148 1.00 0.00 N ATOM 365 CA THR A 26 -1.297 -4.012 -2.784 1.00 0.00 C ATOM 366 C THR A 26 -1.352 -4.959 -3.986 1.00 0.00 C ATOM 367 O THR A 26 -1.877 -6.070 -3.878 1.00 0.00 O ATOM 368 CB THR A 26 -2.636 -3.838 -2.066 1.00 0.00 C ATOM 369 OG1 THR A 26 -3.619 -3.228 -2.877 1.00 0.00 O ATOM 370 CG2 THR A 26 -2.467 -3.010 -0.786 1.00 0.00 C ATOM 0 H THR A 26 -1.504 -2.091 -3.536 1.00 0.00 H new ATOM 0 HA THR A 26 -0.611 -4.499 -2.090 1.00 0.00 H new ATOM 0 HB THR A 26 -2.976 -4.844 -1.821 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.463 -2.261 -2.909 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.433 -2.900 -0.293 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.773 -3.515 -0.115 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.075 -2.025 -1.039 1.00 0.00 H new ATOM 378 N ASN A 27 -0.793 -4.557 -5.141 1.00 0.00 N ATOM 379 CA ASN A 27 -0.836 -5.348 -6.373 1.00 0.00 C ATOM 380 C ASN A 27 -2.299 -5.615 -6.767 1.00 0.00 C ATOM 381 O ASN A 27 -2.650 -6.588 -7.425 1.00 0.00 O ATOM 382 CB ASN A 27 0.071 -6.583 -6.196 1.00 0.00 C ATOM 383 CG ASN A 27 0.186 -7.531 -7.385 1.00 0.00 C ATOM 384 OD1 ASN A 27 -0.674 -8.351 -7.673 1.00 0.00 O ATOM 385 ND2 ASN A 27 1.332 -7.529 -8.030 1.00 0.00 N ATOM 0 H ASN A 27 -0.298 -3.671 -5.241 1.00 0.00 H new ATOM 0 HA ASN A 27 -0.427 -4.815 -7.231 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.072 -6.235 -5.942 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.295 -7.153 -5.342 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.502 -8.211 -8.769 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.051 -6.846 -7.791 1.00 0.00 H new ATOM 392 N TYR A 28 -3.210 -4.717 -6.400 1.00 0.00 N ATOM 393 CA TYR A 28 -4.471 -4.601 -7.105 1.00 0.00 C ATOM 394 C TYR A 28 -4.192 -4.210 -8.554 1.00 0.00 C ATOM 395 O TYR A 28 -4.831 -4.737 -9.465 1.00 0.00 O ATOM 396 CB TYR A 28 -5.355 -3.599 -6.374 1.00 0.00 C ATOM 397 CG TYR A 28 -6.796 -3.720 -6.757 1.00 0.00 C ATOM 398 CD1 TYR A 28 -7.538 -4.814 -6.296 1.00 0.00 C ATOM 399 CD2 TYR A 28 -7.373 -2.775 -7.616 1.00 0.00 C ATOM 400 CE1 TYR A 28 -8.862 -4.984 -6.712 1.00 0.00 C ATOM 401 CE2 TYR A 28 -8.687 -2.948 -8.064 1.00 0.00 C ATOM 402 CZ TYR A 28 -9.446 -4.055 -7.607 1.00 0.00 C ATOM 403 OH TYR A 28 -10.731 -4.222 -8.022 1.00 0.00 O ATOM 0 H TYR A 28 -3.094 -4.066 -5.623 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.008 -5.549 -7.125 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.254 -3.747 -5.299 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -5.009 -2.588 -6.590 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -7.088 -5.526 -5.620 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.804 -1.913 -7.932 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.439 -5.823 -6.351 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -9.122 -2.241 -8.755 1.00 0.00 H new ATOM 0 HH TYR A 28 -10.975 -3.495 -8.632 1.00 0.00 H new ATOM 413 N ILE A 29 -3.178 -3.368 -8.762 1.00 0.00 N ATOM 414 CA ILE A 29 -2.740 -2.872 -10.049 1.00 0.00 C ATOM 415 C ILE A 29 -1.233 -3.129 -10.119 1.00 0.00 C ATOM 416 O ILE A 29 -0.484 -2.623 -9.279 1.00 0.00 O ATOM 417 CB ILE A 29 -3.153 -1.396 -10.192 1.00 0.00 C ATOM 418 CG1 ILE A 29 -4.684 -1.209 -10.067 1.00 0.00 C ATOM 419 CG2 ILE A 29 -2.641 -0.845 -11.522 1.00 0.00 C ATOM 420 CD1 ILE A 29 -5.541 -1.778 -11.207 1.00 0.00 C ATOM 0 H ILE A 29 -2.618 -3.001 -7.993 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.206 -3.377 -10.895 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.700 -0.836 -9.374 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.009 -1.670 -9.134 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.891 -0.142 -9.985 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.935 0.200 -11.620 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.554 -0.921 -11.553 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.068 -1.421 -12.343 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.594 -1.584 -11.003 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.260 -1.302 -12.146 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.379 -2.853 -11.282 1.00 0.00 H new ATOM 432 N VAL A 30 -0.783 -3.967 -11.056 1.00 0.00 N ATOM 433 CA VAL A 30 0.634 -4.232 -11.290 1.00 0.00 C ATOM 434 C VAL A 30 1.365 -2.934 -11.653 1.00 0.00 C ATOM 435 O VAL A 30 0.860 -2.127 -12.438 1.00 0.00 O ATOM 436 CB VAL A 30 0.818 -5.305 -12.380 1.00 0.00 C ATOM 437 CG1 VAL A 30 0.694 -6.713 -11.793 1.00 0.00 C ATOM 438 CG2 VAL A 30 -0.115 -5.177 -13.592 1.00 0.00 C ATOM 0 H VAL A 30 -1.402 -4.485 -11.680 1.00 0.00 H new ATOM 0 HA VAL A 30 1.073 -4.621 -10.371 1.00 0.00 H new ATOM 0 HB VAL A 30 1.826 -5.130 -12.756 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.828 -7.450 -12.585 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.458 -6.857 -11.029 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.293 -6.835 -11.347 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.095 -5.979 -14.299 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.152 -5.247 -13.262 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.048 -4.214 -14.076 1.00 0.00 H new ATOM 448 N ASN A 31 2.549 -2.717 -11.065 1.00 0.00 N ATOM 449 CA ASN A 31 3.262 -1.441 -11.167 1.00 0.00 C ATOM 450 C ASN A 31 4.756 -1.475 -10.791 1.00 0.00 C ATOM 451 O ASN A 31 5.420 -0.449 -10.940 1.00 0.00 O ATOM 452 CB ASN A 31 2.553 -0.405 -10.286 1.00 0.00 C ATOM 453 CG ASN A 31 2.725 -0.707 -8.806 1.00 0.00 C ATOM 454 OD1 ASN A 31 3.744 -0.405 -8.203 1.00 0.00 O ATOM 455 ND2 ASN A 31 1.754 -1.343 -8.184 1.00 0.00 N ATOM 0 H ASN A 31 3.036 -3.419 -10.508 1.00 0.00 H new ATOM 0 HA ASN A 31 3.237 -1.182 -12.225 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.949 0.587 -10.502 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.491 -0.385 -10.532 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.852 -1.584 -7.198 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.904 -1.594 -8.688 1.00 0.00 H new ATOM 462 N SER A 32 5.298 -2.609 -10.338 1.00 0.00 N ATOM 463 CA SER A 32 6.670 -2.772 -9.851 1.00 0.00 C ATOM 464 C SER A 32 7.056 -1.765 -8.755 1.00 0.00 C ATOM 465 O SER A 32 7.961 -0.953 -8.932 1.00 0.00 O ATOM 466 CB SER A 32 7.662 -2.771 -11.020 1.00 0.00 C ATOM 467 OG SER A 32 7.431 -3.846 -11.911 1.00 0.00 O ATOM 0 H SER A 32 4.767 -3.479 -10.299 1.00 0.00 H new ATOM 0 HA SER A 32 6.719 -3.747 -9.365 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.584 -1.828 -11.561 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.679 -2.833 -10.633 1.00 0.00 H new ATOM 0 HG SER A 32 8.082 -3.810 -12.643 1.00 0.00 H new ATOM 473 N SER A 33 6.380 -1.864 -7.611 1.00 0.00 N ATOM 474 CA SER A 33 6.768 -1.362 -6.291 1.00 0.00 C ATOM 475 C SER A 33 5.994 -2.121 -5.203 1.00 0.00 C ATOM 476 O SER A 33 6.476 -2.229 -4.073 1.00 0.00 O ATOM 477 CB SER A 33 6.425 0.120 -6.126 1.00 0.00 C ATOM 478 OG SER A 33 7.369 0.989 -6.707 1.00 0.00 O ATOM 0 H SER A 33 5.475 -2.334 -7.580 1.00 0.00 H new ATOM 0 HA SER A 33 7.845 -1.505 -6.199 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.448 0.309 -6.571 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.341 0.348 -5.063 1.00 0.00 H new ATOM 0 HG SER A 33 7.747 0.572 -7.509 1.00 0.00 H new ATOM 484 N CYS A 34 4.795 -2.612 -5.551 1.00 0.00 N ATOM 485 CA CYS A 34 3.833 -3.318 -4.717 1.00 0.00 C ATOM 486 C CYS A 34 4.509 -4.292 -3.749 1.00 0.00 C ATOM 487 O CYS A 34 5.209 -5.207 -4.177 1.00 0.00 O ATOM 488 CB CYS A 34 2.808 -4.016 -5.629 1.00 0.00 C ATOM 489 SG CYS A 34 3.468 -4.851 -7.104 1.00 0.00 S ATOM 0 H CYS A 34 4.452 -2.512 -6.507 1.00 0.00 H new ATOM 0 HA CYS A 34 3.314 -2.599 -4.083 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.268 -4.752 -5.034 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.080 -3.273 -5.955 1.00 0.00 H new ATOM 0 HG CYS A 34 3.668 -6.108 -6.838 1.00 0.00 H new ATOM 494 N GLY A 35 4.293 -4.102 -2.449 1.00 0.00 N ATOM 495 CA GLY A 35 4.982 -4.783 -1.376 1.00 0.00 C ATOM 496 C GLY A 35 5.003 -3.921 -0.119 1.00 0.00 C ATOM 497 O GLY A 35 4.492 -2.795 -0.121 1.00 0.00 O ATOM 0 H GLY A 35 3.599 -3.436 -2.109 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.489 -5.732 -1.165 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.002 -5.015 -1.681 1.00 0.00 H new ATOM 501 N GLU A 36 5.553 -4.448 0.979 1.00 0.00 N ATOM 502 CA GLU A 36 5.558 -3.784 2.268 1.00 0.00 C ATOM 503 C GLU A 36 6.288 -2.458 2.221 1.00 0.00 C ATOM 504 O GLU A 36 5.850 -1.529 2.882 1.00 0.00 O ATOM 505 CB GLU A 36 6.121 -4.692 3.358 1.00 0.00 C ATOM 506 CG GLU A 36 7.615 -5.034 3.303 1.00 0.00 C ATOM 507 CD GLU A 36 7.948 -6.114 4.337 1.00 0.00 C ATOM 508 OE1 GLU A 36 7.286 -7.173 4.329 1.00 0.00 O ATOM 509 OE2 GLU A 36 8.826 -5.924 5.212 1.00 0.00 O ATOM 0 H GLU A 36 6.011 -5.359 0.988 1.00 0.00 H new ATOM 0 HA GLU A 36 4.520 -3.567 2.520 1.00 0.00 H new ATOM 0 HB2 GLU A 36 5.920 -4.223 4.321 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.562 -5.628 3.336 1.00 0.00 H new ATOM 0 HG2 GLU A 36 7.879 -5.382 2.305 1.00 0.00 H new ATOM 0 HG3 GLU A 36 8.208 -4.140 3.496 1.00 0.00 H new ATOM 516 N ILE A 37 7.327 -2.344 1.399 1.00 0.00 N ATOM 517 CA ILE A 37 8.042 -1.087 1.197 1.00 0.00 C ATOM 518 C ILE A 37 7.090 -0.014 0.660 1.00 0.00 C ATOM 519 O ILE A 37 7.175 1.127 1.088 1.00 0.00 O ATOM 520 CB ILE A 37 9.252 -1.308 0.289 1.00 0.00 C ATOM 521 CG1 ILE A 37 10.258 -2.147 1.098 1.00 0.00 C ATOM 522 CG2 ILE A 37 9.875 0.042 -0.131 1.00 0.00 C ATOM 523 CD1 ILE A 37 11.436 -2.585 0.253 1.00 0.00 C ATOM 0 H ILE A 37 7.698 -3.122 0.853 1.00 0.00 H new ATOM 0 HA ILE A 37 8.421 -0.726 2.153 1.00 0.00 H new ATOM 0 HB ILE A 37 8.965 -1.821 -0.629 1.00 0.00 H new ATOM 0 HG12 ILE A 37 10.617 -1.565 1.947 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.755 -3.025 1.503 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.734 -0.139 -0.777 1.00 0.00 H new ATOM 0 HG22 ILE A 37 9.134 0.633 -0.670 1.00 0.00 H new ATOM 0 HG23 ILE A 37 10.197 0.586 0.757 1.00 0.00 H new ATOM 0 HD11 ILE A 37 12.122 -3.174 0.862 1.00 0.00 H new ATOM 0 HD12 ILE A 37 11.080 -3.190 -0.581 1.00 0.00 H new ATOM 0 HD13 ILE A 37 11.955 -1.707 -0.131 1.00 0.00 H new ATOM 535 N CYS A 38 6.176 -0.339 -0.257 1.00 0.00 N ATOM 536 CA CYS A 38 5.265 0.671 -0.789 1.00 0.00 C ATOM 537 C CYS A 38 4.158 0.981 0.224 1.00 0.00 C ATOM 538 O CYS A 38 3.724 2.120 0.320 1.00 0.00 O ATOM 539 CB CYS A 38 4.701 0.201 -2.131 1.00 0.00 C ATOM 540 SG CYS A 38 4.136 1.552 -3.193 1.00 0.00 S ATOM 0 H CYS A 38 6.049 -1.276 -0.640 1.00 0.00 H new ATOM 0 HA CYS A 38 5.810 1.599 -0.962 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.467 -0.368 -2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.868 -0.478 -1.948 1.00 0.00 H new ATOM 0 HG CYS A 38 2.908 1.856 -2.892 1.00 0.00 H new ATOM 545 N CYS A 39 3.723 0.002 1.027 1.00 0.00 N ATOM 546 CA CYS A 39 2.901 0.257 2.202 1.00 0.00 C ATOM 547 C CYS A 39 3.618 1.255 3.110 1.00 0.00 C ATOM 548 O CYS A 39 3.063 2.313 3.369 1.00 0.00 O ATOM 549 CB CYS A 39 2.614 -1.063 2.918 1.00 0.00 C ATOM 550 SG CYS A 39 1.965 -2.416 1.901 1.00 0.00 S ATOM 0 H CYS A 39 3.934 -0.984 0.876 1.00 0.00 H new ATOM 0 HA CYS A 39 1.945 0.693 1.913 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.537 -1.403 3.388 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.901 -0.868 3.719 1.00 0.00 H new ATOM 0 HG CYS A 39 0.746 -2.142 1.540 1.00 0.00 H new ATOM 555 N ASN A 40 4.846 0.947 3.532 1.00 0.00 N ATOM 556 CA ASN A 40 5.709 1.760 4.369 1.00 0.00 C ATOM 557 C ASN A 40 5.775 3.169 3.795 1.00 0.00 C ATOM 558 O ASN A 40 5.434 4.141 4.463 1.00 0.00 O ATOM 559 CB ASN A 40 7.110 1.104 4.417 1.00 0.00 C ATOM 560 CG ASN A 40 7.300 -0.020 5.429 1.00 0.00 C ATOM 561 OD1 ASN A 40 6.237 -0.612 5.935 1.00 0.00 O flip ATOM 562 ND2 ASN A 40 8.419 -0.420 5.731 1.00 0.00 N flip ATOM 0 H ASN A 40 5.286 0.063 3.277 1.00 0.00 H new ATOM 0 HA ASN A 40 5.319 1.825 5.385 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.338 0.713 3.426 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.844 1.882 4.629 1.00 0.00 H new ATOM 0 HD21 ASN A 40 9.245 0.035 5.342 1.00 0.00 H new ATOM 0 HD22 ASN A 40 8.524 -1.207 6.371 1.00 0.00 H new ATOM 569 N ASP A 41 6.165 3.283 2.529 1.00 0.00 N ATOM 570 CA ASP A 41 6.405 4.564 1.894 1.00 0.00 C ATOM 571 C ASP A 41 5.132 5.372 1.605 1.00 0.00 C ATOM 572 O ASP A 41 5.245 6.552 1.266 1.00 0.00 O ATOM 573 CB ASP A 41 7.276 4.408 0.640 1.00 0.00 C ATOM 574 CG ASP A 41 8.788 4.369 0.863 1.00 0.00 C ATOM 575 OD1 ASP A 41 9.287 5.092 1.759 1.00 0.00 O ATOM 576 OD2 ASP A 41 9.505 3.726 0.063 1.00 0.00 O ATOM 0 H ASP A 41 6.323 2.483 1.916 1.00 0.00 H new ATOM 0 HA ASP A 41 6.956 5.156 2.625 1.00 0.00 H new ATOM 0 HB2 ASP A 41 6.982 3.490 0.132 1.00 0.00 H new ATOM 0 HB3 ASP A 41 7.052 5.233 -0.037 1.00 0.00 H new ATOM 581 N CYS A 42 3.929 4.805 1.765 1.00 0.00 N ATOM 582 CA CYS A 42 2.664 5.496 1.499 1.00 0.00 C ATOM 583 C CYS A 42 1.737 5.583 2.724 1.00 0.00 C ATOM 584 O CYS A 42 0.776 6.353 2.708 1.00 0.00 O ATOM 585 CB CYS A 42 1.942 4.836 0.319 1.00 0.00 C ATOM 586 SG CYS A 42 2.886 4.726 -1.230 1.00 0.00 S ATOM 0 H CYS A 42 3.807 3.844 2.086 1.00 0.00 H new ATOM 0 HA CYS A 42 2.920 6.525 1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.649 3.829 0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.024 5.391 0.124 1.00 0.00 H new ATOM 0 HG CYS A 42 2.793 5.851 -1.875 1.00 0.00 H new ATOM 591 N PHE A 43 1.995 4.827 3.791 1.00 0.00 N ATOM 592 CA PHE A 43 1.120 4.691 4.945 1.00 0.00 C ATOM 593 C PHE A 43 1.962 4.647 6.220 1.00 0.00 C ATOM 594 O PHE A 43 3.105 4.187 6.207 1.00 0.00 O ATOM 595 CB PHE A 43 0.270 3.411 4.794 1.00 0.00 C ATOM 596 CG PHE A 43 -0.821 3.492 3.741 1.00 0.00 C ATOM 597 CD1 PHE A 43 -2.013 4.200 4.000 1.00 0.00 C ATOM 598 CD2 PHE A 43 -0.644 2.863 2.493 1.00 0.00 C ATOM 599 CE1 PHE A 43 -3.005 4.298 3.007 1.00 0.00 C ATOM 600 CE2 PHE A 43 -1.662 2.912 1.526 1.00 0.00 C ATOM 601 CZ PHE A 43 -2.843 3.626 1.785 1.00 0.00 C ATOM 0 H PHE A 43 2.849 4.276 3.874 1.00 0.00 H new ATOM 0 HA PHE A 43 0.447 5.546 5.009 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.931 2.580 4.549 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.189 3.181 5.756 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -2.165 4.667 4.962 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.277 2.341 2.279 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.891 4.890 3.185 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.536 2.400 0.583 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.628 3.658 1.043 1.00 0.00 H new ATOM 611 N ASP A 44 1.366 5.049 7.351 1.00 0.00 N ATOM 612 CA ASP A 44 2.030 4.930 8.655 1.00 0.00 C ATOM 613 C ASP A 44 2.325 3.459 8.935 1.00 0.00 C ATOM 614 O ASP A 44 1.720 2.577 8.329 1.00 0.00 O ATOM 615 CB ASP A 44 1.164 5.450 9.822 1.00 0.00 C ATOM 616 CG ASP A 44 1.436 6.888 10.256 1.00 0.00 C ATOM 617 OD1 ASP A 44 2.572 7.170 10.707 1.00 0.00 O ATOM 618 OD2 ASP A 44 0.477 7.689 10.271 1.00 0.00 O ATOM 0 H ASP A 44 0.432 5.457 7.389 1.00 0.00 H new ATOM 0 HA ASP A 44 2.936 5.533 8.598 1.00 0.00 H new ATOM 0 HB2 ASP A 44 0.115 5.368 9.537 1.00 0.00 H new ATOM 0 HB3 ASP A 44 1.313 4.796 10.681 1.00 0.00 H new ATOM 623 N GLU A 45 3.142 3.181 9.945 1.00 0.00 N ATOM 624 CA GLU A 45 3.512 1.816 10.334 1.00 0.00 C ATOM 625 C GLU A 45 2.256 0.993 10.687 1.00 0.00 C ATOM 626 O GLU A 45 2.150 -0.195 10.365 1.00 0.00 O ATOM 627 CB GLU A 45 4.500 1.860 11.508 1.00 0.00 C ATOM 628 CG GLU A 45 5.325 0.566 11.651 1.00 0.00 C ATOM 629 CD GLU A 45 5.637 0.223 13.106 1.00 0.00 C ATOM 630 OE1 GLU A 45 6.002 1.108 13.905 1.00 0.00 O ATOM 631 OE2 GLU A 45 5.329 -0.910 13.549 1.00 0.00 O ATOM 0 H GLU A 45 3.573 3.901 10.525 1.00 0.00 H new ATOM 0 HA GLU A 45 4.000 1.324 9.493 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.178 2.703 11.374 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.950 2.037 12.432 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.779 -0.260 11.196 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.259 0.673 11.099 1.00 0.00 H new ATOM 638 N THR A 46 1.274 1.640 11.319 1.00 0.00 N ATOM 639 CA THR A 46 -0.035 1.080 11.624 1.00 0.00 C ATOM 640 C THR A 46 -0.856 0.888 10.342 1.00 0.00 C ATOM 641 O THR A 46 -1.276 -0.234 10.049 1.00 0.00 O ATOM 642 CB THR A 46 -0.728 2.012 12.629 1.00 0.00 C ATOM 643 OG1 THR A 46 0.119 2.200 13.744 1.00 0.00 O ATOM 644 CG2 THR A 46 -2.072 1.457 13.094 1.00 0.00 C ATOM 0 H THR A 46 1.377 2.602 11.642 1.00 0.00 H new ATOM 0 HA THR A 46 0.065 0.091 12.070 1.00 0.00 H new ATOM 0 HB THR A 46 -0.921 2.962 12.130 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.317 2.796 14.389 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.526 2.149 13.803 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.732 1.334 12.235 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.920 0.491 13.576 1.00 0.00 H new ATOM 652 N GLY A 47 -1.059 1.956 9.557 1.00 0.00 N ATOM 653 CA GLY A 47 -1.831 1.919 8.316 1.00 0.00 C ATOM 654 C GLY A 47 -1.295 0.862 7.348 1.00 0.00 C ATOM 655 O GLY A 47 -2.062 0.188 6.657 1.00 0.00 O ATOM 0 H GLY A 47 -0.685 2.880 9.773 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.876 1.708 8.543 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.800 2.899 7.839 1.00 0.00 H new ATOM 659 N THR A 48 0.018 0.677 7.344 1.00 0.00 N ATOM 660 CA THR A 48 0.735 -0.330 6.606 1.00 0.00 C ATOM 661 C THR A 48 0.262 -1.730 6.962 1.00 0.00 C ATOM 662 O THR A 48 0.150 -2.537 6.049 1.00 0.00 O ATOM 663 CB THR A 48 2.238 -0.143 6.894 1.00 0.00 C ATOM 664 OG1 THR A 48 2.741 0.913 6.117 1.00 0.00 O ATOM 665 CG2 THR A 48 3.109 -1.366 6.617 1.00 0.00 C ATOM 0 H THR A 48 0.641 1.268 7.894 1.00 0.00 H new ATOM 0 HA THR A 48 0.546 -0.215 5.539 1.00 0.00 H new ATOM 0 HB THR A 48 2.292 0.055 7.965 1.00 0.00 H new ATOM 0 HG1 THR A 48 2.573 1.764 6.573 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.148 -1.133 6.851 1.00 0.00 H new ATOM 0 HG22 THR A 48 2.775 -2.198 7.237 1.00 0.00 H new ATOM 0 HG23 THR A 48 3.026 -1.641 5.565 1.00 0.00 H new ATOM 673 N GLY A 49 0.001 -2.078 8.223 1.00 0.00 N ATOM 674 CA GLY A 49 -0.144 -3.485 8.586 1.00 0.00 C ATOM 675 C GLY A 49 -1.323 -4.166 7.888 1.00 0.00 C ATOM 676 O GLY A 49 -1.276 -5.371 7.637 1.00 0.00 O ATOM 0 H GLY A 49 -0.112 -1.420 8.994 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.775 -4.015 8.335 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.273 -3.564 9.665 1.00 0.00 H new ATOM 680 N ALA A 50 -2.357 -3.396 7.538 1.00 0.00 N ATOM 681 CA ALA A 50 -3.464 -3.835 6.698 1.00 0.00 C ATOM 682 C ALA A 50 -3.021 -3.980 5.240 1.00 0.00 C ATOM 683 O ALA A 50 -3.281 -4.984 4.583 1.00 0.00 O ATOM 684 CB ALA A 50 -4.541 -2.757 6.760 1.00 0.00 C ATOM 0 H ALA A 50 -2.445 -2.426 7.841 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.826 -4.800 7.052 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -5.388 -3.053 6.141 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.872 -2.632 7.791 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -4.134 -1.815 6.392 1.00 0.00 H new ATOM 690 N CYS A 51 -2.348 -2.948 4.730 1.00 0.00 N ATOM 691 CA CYS A 51 -1.916 -2.822 3.356 1.00 0.00 C ATOM 692 C CYS A 51 -0.948 -3.965 3.048 1.00 0.00 C ATOM 693 O CYS A 51 -1.004 -4.569 1.982 1.00 0.00 O ATOM 694 CB CYS A 51 -1.306 -1.426 3.186 1.00 0.00 C ATOM 695 SG CYS A 51 -1.059 -0.850 1.487 1.00 0.00 S ATOM 0 H CYS A 51 -2.081 -2.144 5.299 1.00 0.00 H new ATOM 0 HA CYS A 51 -2.735 -2.907 2.642 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.947 -0.709 3.699 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.342 -1.411 3.694 1.00 0.00 H new ATOM 0 HG CYS A 51 -2.175 -0.368 1.026 1.00 0.00 H new ATOM 700 N ARG A 52 -0.114 -4.348 4.022 1.00 0.00 N ATOM 701 CA ARG A 52 0.758 -5.493 3.907 1.00 0.00 C ATOM 702 C ARG A 52 -0.044 -6.756 3.755 1.00 0.00 C ATOM 703 O ARG A 52 0.322 -7.525 2.891 1.00 0.00 O ATOM 704 CB ARG A 52 1.727 -5.662 5.073 1.00 0.00 C ATOM 705 CG ARG A 52 2.777 -4.556 5.050 1.00 0.00 C ATOM 706 CD ARG A 52 3.799 -4.624 6.184 1.00 0.00 C ATOM 707 NE ARG A 52 4.753 -5.731 6.040 1.00 0.00 N ATOM 708 CZ ARG A 52 5.519 -6.188 7.038 1.00 0.00 C ATOM 709 NH1 ARG A 52 5.516 -5.596 8.235 1.00 0.00 N ATOM 710 NH2 ARG A 52 6.286 -7.237 6.832 1.00 0.00 N ATOM 0 H ARG A 52 -0.035 -3.859 4.914 1.00 0.00 H new ATOM 0 HA ARG A 52 1.359 -5.304 3.018 1.00 0.00 H new ATOM 0 HB2 ARG A 52 1.181 -5.635 6.016 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.213 -6.636 5.013 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.307 -4.596 4.098 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.271 -3.592 5.092 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.348 -3.683 6.226 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.272 -4.728 7.133 1.00 0.00 H new ATOM 0 HE ARG A 52 4.837 -6.177 5.127 1.00 0.00 H new ATOM 0 HH11 ARG A 52 4.924 -4.782 8.400 1.00 0.00 H new ATOM 0 HH12 ARG A 52 6.106 -5.958 8.984 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.292 -7.693 5.919 1.00 0.00 H new ATOM 0 HH22 ARG A 52 6.874 -7.594 7.585 1.00 0.00 H new ATOM 724 N ALA A 53 -1.115 -6.990 4.514 1.00 0.00 N ATOM 725 CA ALA A 53 -1.919 -8.189 4.282 1.00 0.00 C ATOM 726 C ALA A 53 -2.421 -8.226 2.836 1.00 0.00 C ATOM 727 O ALA A 53 -2.352 -9.268 2.184 1.00 0.00 O ATOM 728 CB ALA A 53 -3.092 -8.284 5.257 1.00 0.00 C ATOM 0 H ALA A 53 -1.438 -6.387 5.271 1.00 0.00 H new ATOM 0 HA ALA A 53 -1.277 -9.053 4.456 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.664 -9.189 5.051 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -2.714 -8.319 6.279 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -3.736 -7.413 5.138 1.00 0.00 H new ATOM 734 N GLN A 54 -2.871 -7.084 2.309 1.00 0.00 N ATOM 735 CA GLN A 54 -3.299 -6.963 0.919 1.00 0.00 C ATOM 736 C GLN A 54 -2.117 -7.013 -0.075 1.00 0.00 C ATOM 737 O GLN A 54 -2.358 -7.088 -1.272 1.00 0.00 O ATOM 738 CB GLN A 54 -4.134 -5.684 0.748 1.00 0.00 C ATOM 739 CG GLN A 54 -5.053 -5.655 -0.497 1.00 0.00 C ATOM 740 CD GLN A 54 -6.353 -6.449 -0.381 1.00 0.00 C ATOM 741 OE1 GLN A 54 -6.714 -6.949 0.682 1.00 0.00 O ATOM 742 NE2 GLN A 54 -7.095 -6.603 -1.472 1.00 0.00 N ATOM 0 H GLN A 54 -2.948 -6.216 2.839 1.00 0.00 H new ATOM 0 HA GLN A 54 -3.919 -7.827 0.681 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -4.750 -5.551 1.637 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.457 -4.831 0.699 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.302 -4.617 -0.718 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -4.491 -6.037 -1.349 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -6.796 -6.188 -2.355 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -7.964 -7.136 -1.427 1.00 0.00 H new ATOM 751 N ALA A 55 -0.856 -6.998 0.355 1.00 0.00 N ATOM 752 CA ALA A 55 0.310 -7.201 -0.508 1.00 0.00 C ATOM 753 C ALA A 55 1.002 -8.549 -0.252 1.00 0.00 C ATOM 754 O ALA A 55 1.812 -8.979 -1.069 1.00 0.00 O ATOM 755 CB ALA A 55 1.299 -6.046 -0.307 1.00 0.00 C ATOM 0 H ALA A 55 -0.610 -6.841 1.332 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.038 -7.218 -1.541 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.168 -6.195 -0.948 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.815 -5.104 -0.564 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.618 -6.017 0.735 1.00 0.00 H new ATOM 761 N PHE A 56 0.702 -9.208 0.868 1.00 0.00 N ATOM 762 CA PHE A 56 1.350 -10.416 1.351 1.00 0.00 C ATOM 763 C PHE A 56 0.525 -11.638 0.955 1.00 0.00 C ATOM 764 O PHE A 56 1.040 -12.620 0.421 1.00 0.00 O ATOM 765 CB PHE A 56 1.447 -10.400 2.888 1.00 0.00 C ATOM 766 CG PHE A 56 2.229 -11.592 3.434 1.00 0.00 C ATOM 767 CD1 PHE A 56 3.444 -11.999 2.845 1.00 0.00 C ATOM 768 CD2 PHE A 56 1.694 -12.363 4.483 1.00 0.00 C ATOM 769 CE1 PHE A 56 4.137 -13.119 3.333 1.00 0.00 C ATOM 770 CE2 PHE A 56 2.391 -13.482 4.978 1.00 0.00 C ATOM 771 CZ PHE A 56 3.624 -13.849 4.415 1.00 0.00 C ATOM 0 H PHE A 56 -0.040 -8.892 1.492 1.00 0.00 H new ATOM 0 HA PHE A 56 2.347 -10.460 0.912 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.927 -9.476 3.209 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.443 -10.402 3.313 1.00 0.00 H new ATOM 0 HD1 PHE A 56 3.846 -11.444 2.010 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.740 -12.094 4.912 1.00 0.00 H new ATOM 0 HE1 PHE A 56 5.067 -13.419 2.874 1.00 0.00 H new ATOM 0 HE2 PHE A 56 1.977 -14.059 5.792 1.00 0.00 H new ATOM 0 HZ PHE A 56 4.174 -14.689 4.813 1.00 0.00 H new ATOM 781 N GLY A 57 -0.762 -11.589 1.301 1.00 0.00 N ATOM 782 CA GLY A 57 -1.725 -12.663 1.152 1.00 0.00 C ATOM 783 C GLY A 57 -2.971 -12.149 0.457 1.00 0.00 C ATOM 784 O GLY A 57 -4.044 -12.062 1.060 1.00 0.00 O ATOM 0 H GLY A 57 -1.175 -10.752 1.713 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.287 -13.478 0.576 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.985 -13.068 2.130 1.00 0.00 H new ATOM 788 N ASN A 58 -2.808 -11.742 -0.796 1.00 0.00 N ATOM 789 CA ASN A 58 -3.823 -11.203 -1.677 1.00 0.00 C ATOM 790 C ASN A 58 -3.378 -11.456 -3.124 1.00 0.00 C ATOM 791 O ASN A 58 -3.669 -12.536 -3.632 1.00 0.00 O ATOM 792 CB ASN A 58 -3.983 -9.726 -1.348 1.00 0.00 C ATOM 793 CG ASN A 58 -4.890 -9.022 -2.338 1.00 0.00 C ATOM 794 OD1 ASN A 58 -6.053 -9.385 -2.499 1.00 0.00 O ATOM 795 ND2 ASN A 58 -4.380 -7.999 -2.993 1.00 0.00 N ATOM 0 H ASN A 58 -1.896 -11.785 -1.250 1.00 0.00 H new ATOM 0 HA ASN A 58 -4.795 -11.679 -1.547 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -4.391 -9.620 -0.343 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -3.004 -9.246 -1.347 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -4.955 -7.481 -3.658 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -3.410 -7.725 -2.835 1.00 0.00 H new ATOM 802 N SER A 59 -2.615 -10.552 -3.763 1.00 0.00 N ATOM 803 CA SER A 59 -2.284 -10.664 -5.192 1.00 0.00 C ATOM 804 C SER A 59 -0.771 -10.601 -5.511 1.00 0.00 C ATOM 805 O SER A 59 -0.294 -11.365 -6.358 1.00 0.00 O ATOM 806 CB SER A 59 -3.115 -9.596 -5.913 1.00 0.00 C ATOM 807 OG SER A 59 -3.502 -9.973 -7.216 1.00 0.00 O ATOM 0 H SER A 59 -2.215 -9.732 -3.308 1.00 0.00 H new ATOM 0 HA SER A 59 -2.542 -11.660 -5.553 1.00 0.00 H new ATOM 0 HB2 SER A 59 -4.007 -9.382 -5.325 1.00 0.00 H new ATOM 0 HB3 SER A 59 -2.539 -8.672 -5.966 1.00 0.00 H new ATOM 0 HG SER A 59 -4.029 -9.253 -7.622 1.00 0.00 H new ATOM 813 N CYS A 60 0.019 -9.737 -4.852 1.00 0.00 N ATOM 814 CA CYS A 60 1.469 -9.725 -5.042 1.00 0.00 C ATOM 815 C CYS A 60 2.055 -11.044 -4.555 1.00 0.00 C ATOM 816 O CYS A 60 1.786 -11.449 -3.425 1.00 0.00 O ATOM 817 CB CYS A 60 2.144 -8.567 -4.298 1.00 0.00 C ATOM 818 SG CYS A 60 3.477 -7.813 -5.252 1.00 0.00 S ATOM 0 H CYS A 60 -0.325 -9.044 -4.188 1.00 0.00 H new ATOM 0 HA CYS A 60 1.659 -9.590 -6.107 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.398 -7.809 -4.061 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.541 -8.931 -3.350 1.00 0.00 H new ATOM 0 HG CYS A 60 4.002 -6.839 -4.570 1.00 0.00 H new ATOM 823 N LEU A 61 2.874 -11.703 -5.374 1.00 0.00 N ATOM 824 CA LEU A 61 3.493 -12.960 -4.974 1.00 0.00 C ATOM 825 C LEU A 61 4.360 -12.769 -3.735 1.00 0.00 C ATOM 826 O LEU A 61 4.367 -13.645 -2.869 1.00 0.00 O ATOM 827 CB LEU A 61 4.338 -13.570 -6.106 1.00 0.00 C ATOM 828 CG LEU A 61 3.712 -14.783 -6.811 1.00 0.00 C ATOM 829 CD1 LEU A 61 3.391 -15.936 -5.859 1.00 0.00 C ATOM 830 CD2 LEU A 61 2.478 -14.392 -7.618 1.00 0.00 C ATOM 0 H LEU A 61 3.121 -11.388 -6.312 1.00 0.00 H new ATOM 0 HA LEU A 61 2.683 -13.652 -4.743 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.531 -12.797 -6.850 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.304 -13.867 -5.697 1.00 0.00 H new ATOM 0 HG LEU A 61 4.474 -15.147 -7.500 1.00 0.00 H new ATOM 0 HD11 LEU A 61 2.952 -16.760 -6.421 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.307 -16.274 -5.375 1.00 0.00 H new ATOM 0 HD13 LEU A 61 2.685 -15.596 -5.101 1.00 0.00 H new ATOM 0 HD21 LEU A 61 2.064 -15.277 -8.102 1.00 0.00 H new ATOM 0 HD22 LEU A 61 1.731 -13.959 -6.953 1.00 0.00 H new ATOM 0 HD23 LEU A 61 2.756 -13.661 -8.377 1.00 0.00 H new ATOM 842 N ASN A 62 5.079 -11.649 -3.644 1.00 0.00 N ATOM 843 CA ASN A 62 5.839 -11.283 -2.463 1.00 0.00 C ATOM 844 C ASN A 62 5.579 -9.825 -2.168 1.00 0.00 C ATOM 845 O ASN A 62 5.601 -8.990 -3.075 1.00 0.00 O ATOM 846 CB ASN A 62 7.338 -11.523 -2.670 1.00 0.00 C ATOM 847 CG ASN A 62 7.605 -13.010 -2.779 1.00 0.00 C ATOM 848 OD1 ASN A 62 7.443 -13.752 -1.816 1.00 0.00 O ATOM 849 ND2 ASN A 62 7.963 -13.488 -3.955 1.00 0.00 N ATOM 0 H ASN A 62 5.146 -10.968 -4.400 1.00 0.00 H new ATOM 0 HA ASN A 62 5.524 -11.903 -1.624 1.00 0.00 H new ATOM 0 HB2 ASN A 62 7.676 -11.016 -3.573 1.00 0.00 H new ATOM 0 HB3 ASN A 62 7.902 -11.102 -1.838 1.00 0.00 H new ATOM 0 HD21 ASN A 62 8.110 -14.490 -4.075 1.00 0.00 H new ATOM 0 HD22 ASN A 62 8.093 -12.855 -4.745 1.00 0.00 H new ATOM 856 N TRP A 63 5.355 -9.531 -0.895 1.00 0.00 N ATOM 857 CA TRP A 63 5.459 -8.193 -0.358 1.00 0.00 C ATOM 858 C TRP A 63 6.906 -7.718 -0.365 1.00 0.00 C ATOM 859 O TRP A 63 7.826 -8.487 -0.726 1.00 0.00 O ATOM 860 CB TRP A 63 4.875 -8.175 1.056 1.00 0.00 C ATOM 861 CG TRP A 63 5.454 -9.111 2.083 1.00 0.00 C ATOM 862 CD1 TRP A 63 6.444 -10.023 1.938 1.00 0.00 C ATOM 863 CD2 TRP A 63 5.033 -9.228 3.465 1.00 0.00 C ATOM 864 NE1 TRP A 63 6.630 -10.715 3.119 1.00 0.00 N ATOM 865 CE2 TRP A 63 5.783 -10.251 4.108 1.00 0.00 C ATOM 866 CE3 TRP A 63 4.038 -8.580 4.211 1.00 0.00 C ATOM 867 CZ2 TRP A 63 5.547 -10.602 5.445 1.00 0.00 C ATOM 868 CZ3 TRP A 63 3.795 -8.910 5.556 1.00 0.00 C ATOM 869 CH2 TRP A 63 4.548 -9.928 6.172 1.00 0.00 C ATOM 0 H TRP A 63 5.092 -10.230 -0.200 1.00 0.00 H new ATOM 0 HA TRP A 63 4.892 -7.505 -0.985 1.00 0.00 H new ATOM 0 HB2 TRP A 63 4.970 -7.160 1.441 1.00 0.00 H new ATOM 0 HB3 TRP A 63 3.809 -8.387 0.977 1.00 0.00 H new ATOM 0 HD1 TRP A 63 7.007 -10.186 1.031 1.00 0.00 H new ATOM 0 HE1 TRP A 63 7.304 -11.470 3.245 1.00 0.00 H new ATOM 0 HE3 TRP A 63 3.444 -7.809 3.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 6.127 -11.383 5.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 3.034 -8.385 6.114 1.00 0.00 H new ATOM 0 HH2 TRP A 63 4.359 -10.192 7.202 1.00 0.00 H new TER 880 TRP A 63