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= -0.105 K(o=2.3,f=1.6) USER MOD Set 1.2: A 34 CYS SG : rot 110:sc= 1.25 USER MOD Set 1.3: A 60 CYS SG : rot -104:sc= 1.18 USER MOD Set 2.1: A 58 ASN : amide:sc= 0.0809 X(o=0.081,f=-0.25) USER MOD Set 2.2: A 59 SER OG : rot 160:sc= 0 USER MOD Set 3.1: A 39 CYS SG : rot -75:sc= 1.17 USER MOD Set 3.2: A 51 CYS SG : rot 77:sc= 1.47 USER MOD Set 4.1: A 13 CYS SG : rot -148:sc= 0.034 USER MOD Set 4.2: A 42 CYS SG : rot 81:sc= 0.614 USER MOD Set 5.1: A 40 ASN : amide:sc= -1.28 K(o=-1.1,f=-0.0018) USER MOD Set 5.2: A 48 THR OG1 : rot 86:sc= 0.141 USER MOD Set 6.1: A 25 CYS SG : rot 63:sc= 1.08 USER MOD Set 6.2: A 38 CYS SG : rot -81:sc= 1.03 USER MOD Set 7.1: A 1 THR OG1 : rot -101:sc= 1.32 USER MOD Set 7.2: A 6 HIS : no HE2:sc= 0.745 K(o=2.1,f=-2.4) USER MOD Single : A 1 THR N :NH3+ -147:sc= 0.0121 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -1.42 K(o=-1.4,f=-0.35) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0531 USER MOD Single : A 12 ASN : amide:sc= 0.58 K(o=0.58,f=-0.019) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc=-0.00466 X(o=-0.0047,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0.806 K(o=0.81,f=0.16) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -78:sc= 1.23 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.863 K(o=0.86,f=-0.16) 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 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.642 -2.189 11.013 1.00 0.00 N ATOM 2 CA THR A 1 -6.787 -0.776 10.651 1.00 0.00 C ATOM 3 C THR A 1 -7.329 -0.690 9.219 1.00 0.00 C ATOM 4 O THR A 1 -7.246 -1.662 8.457 1.00 0.00 O ATOM 5 CB THR A 1 -5.504 0.024 10.941 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.861 1.092 11.790 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.763 0.586 9.726 1.00 0.00 C ATOM 0 H1 THR A 1 -6.828 -2.308 12.029 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.321 -2.758 10.468 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.674 -2.505 10.799 1.00 0.00 H new ATOM 0 HA THR A 1 -7.523 -0.282 11.285 1.00 0.00 H new ATOM 0 HB THR A 1 -4.802 -0.682 11.385 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.932 1.917 11.266 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.878 1.128 10.058 1.00 0.00 H new ATOM 0 HG22 THR A 1 -4.463 -0.233 9.072 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.420 1.263 9.180 1.00 0.00 H new ATOM 15 N ASP A 2 -7.920 0.446 8.867 1.00 0.00 N ATOM 16 CA ASP A 2 -8.552 0.703 7.578 1.00 0.00 C ATOM 17 C ASP A 2 -7.623 1.617 6.769 1.00 0.00 C ATOM 18 O ASP A 2 -6.881 2.399 7.363 1.00 0.00 O ATOM 19 CB ASP A 2 -9.916 1.381 7.804 1.00 0.00 C ATOM 20 CG ASP A 2 -10.966 0.443 8.413 1.00 0.00 C ATOM 21 OD1 ASP A 2 -10.797 0.010 9.579 1.00 0.00 O ATOM 22 OD2 ASP A 2 -12.009 0.177 7.773 1.00 0.00 O ATOM 0 H ASP A 2 -7.974 1.246 9.498 1.00 0.00 H new ATOM 0 HA ASP A 2 -8.718 -0.227 7.034 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -9.782 2.241 8.461 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.287 1.761 6.852 1.00 0.00 H new ATOM 27 N PRO A 3 -7.675 1.594 5.426 1.00 0.00 N ATOM 28 CA PRO A 3 -6.875 2.475 4.576 1.00 0.00 C ATOM 29 C PRO A 3 -7.393 3.911 4.570 1.00 0.00 C ATOM 30 O PRO A 3 -6.779 4.770 3.952 1.00 0.00 O ATOM 31 CB PRO A 3 -7.014 1.875 3.180 1.00 0.00 C ATOM 32 CG PRO A 3 -8.421 1.285 3.176 1.00 0.00 C ATOM 33 CD PRO A 3 -8.573 0.787 4.615 1.00 0.00 C ATOM 0 HA PRO A 3 -5.846 2.533 4.931 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -6.896 2.633 2.405 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -6.259 1.111 2.996 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -9.174 2.032 2.923 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.520 0.475 2.453 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -9.603 0.892 4.955 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.319 -0.270 4.689 1.00 0.00 H new ATOM 41 N GLU A 4 -8.529 4.158 5.217 1.00 0.00 N ATOM 42 CA GLU A 4 -9.252 5.421 5.237 1.00 0.00 C ATOM 43 C GLU A 4 -8.408 6.571 5.804 1.00 0.00 C ATOM 44 O GLU A 4 -8.595 7.745 5.479 1.00 0.00 O ATOM 45 CB GLU A 4 -10.449 5.182 6.163 1.00 0.00 C ATOM 46 CG GLU A 4 -11.593 6.133 5.836 1.00 0.00 C ATOM 47 CD GLU A 4 -12.461 5.548 4.717 1.00 0.00 C ATOM 48 OE1 GLU A 4 -12.005 5.466 3.554 1.00 0.00 O ATOM 49 OE2 GLU A 4 -13.579 5.078 5.032 1.00 0.00 O ATOM 0 H GLU A 4 -8.994 3.439 5.772 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.532 5.711 4.224 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.789 4.151 6.064 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.143 5.319 7.200 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -12.199 6.304 6.725 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.196 7.101 5.530 1.00 0.00 H new ATOM 56 N GLU A 5 -7.514 6.204 6.710 1.00 0.00 N ATOM 57 CA GLU A 5 -6.645 7.010 7.545 1.00 0.00 C ATOM 58 C GLU A 5 -5.202 6.559 7.296 1.00 0.00 C ATOM 59 O GLU A 5 -4.889 5.909 6.296 1.00 0.00 O ATOM 60 CB GLU A 5 -7.128 6.808 9.000 1.00 0.00 C ATOM 61 CG GLU A 5 -8.450 7.525 9.308 1.00 0.00 C ATOM 62 CD GLU A 5 -8.303 9.043 9.455 1.00 0.00 C ATOM 63 OE1 GLU A 5 -7.443 9.489 10.245 1.00 0.00 O ATOM 64 OE2 GLU A 5 -9.091 9.785 8.818 1.00 0.00 O ATOM 0 H GLU A 5 -7.366 5.212 6.897 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.678 8.077 7.325 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.249 5.742 9.190 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.360 7.169 9.684 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -9.163 7.313 8.512 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -8.869 7.118 10.228 1.00 0.00 H new ATOM 71 N HIS A 6 -4.325 6.901 8.228 1.00 0.00 N ATOM 72 CA HIS A 6 -2.967 6.444 8.380 1.00 0.00 C ATOM 73 C HIS A 6 -2.053 6.856 7.223 1.00 0.00 C ATOM 74 O HIS A 6 -1.082 6.154 6.943 1.00 0.00 O ATOM 75 CB HIS A 6 -2.957 4.942 8.648 1.00 0.00 C ATOM 76 CG HIS A 6 -3.806 4.510 9.810 1.00 0.00 C ATOM 77 ND1 HIS A 6 -3.431 4.441 11.131 1.00 0.00 N ATOM 78 CD2 HIS A 6 -5.108 4.109 9.720 1.00 0.00 C ATOM 79 CE1 HIS A 6 -4.489 3.990 11.824 1.00 0.00 C ATOM 80 NE2 HIS A 6 -5.530 3.768 11.005 1.00 0.00 N ATOM 0 H HIS A 6 -4.577 7.566 8.959 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.539 6.947 9.247 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.299 4.424 7.752 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.930 4.625 8.827 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.518 4.687 11.514 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -5.702 4.064 8.819 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.501 3.828 12.892 1.00 0.00 H new ATOM 88 N PHE A 7 -2.358 7.952 6.525 1.00 0.00 N ATOM 89 CA PHE A 7 -1.469 8.513 5.517 1.00 0.00 C ATOM 90 C PHE A 7 -0.183 8.987 6.200 1.00 0.00 C ATOM 91 O PHE A 7 -0.247 9.641 7.246 1.00 0.00 O ATOM 92 CB PHE A 7 -2.158 9.681 4.778 1.00 0.00 C ATOM 93 CG PHE A 7 -2.406 9.417 3.306 1.00 0.00 C ATOM 94 CD1 PHE A 7 -1.332 9.049 2.477 1.00 0.00 C ATOM 95 CD2 PHE A 7 -3.692 9.553 2.750 1.00 0.00 C ATOM 96 CE1 PHE A 7 -1.539 8.785 1.115 1.00 0.00 C ATOM 97 CE2 PHE A 7 -3.903 9.285 1.386 1.00 0.00 C ATOM 98 CZ PHE A 7 -2.829 8.880 0.576 1.00 0.00 C ATOM 0 H PHE A 7 -3.227 8.471 6.646 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.226 7.750 4.778 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.110 9.894 5.264 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -1.542 10.575 4.878 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.338 8.969 2.893 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.518 9.864 3.372 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.707 8.509 0.484 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.890 9.390 0.961 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.998 8.641 -0.464 1.00 0.00 H new ATOM 108 N ASP A 8 0.967 8.699 5.594 1.00 0.00 N ATOM 109 CA ASP A 8 2.266 9.287 5.920 1.00 0.00 C ATOM 110 C ASP A 8 3.156 9.202 4.667 1.00 0.00 C ATOM 111 O ASP A 8 4.083 8.391 4.635 1.00 0.00 O ATOM 112 CB ASP A 8 2.881 8.554 7.131 1.00 0.00 C ATOM 113 CG ASP A 8 4.220 9.135 7.601 1.00 0.00 C ATOM 114 OD1 ASP A 8 4.481 10.347 7.406 1.00 0.00 O ATOM 115 OD2 ASP A 8 4.957 8.404 8.307 1.00 0.00 O ATOM 0 H ASP A 8 1.022 8.023 4.832 1.00 0.00 H new ATOM 0 HA ASP A 8 2.166 10.335 6.204 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.173 8.586 7.959 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.023 7.505 6.873 1.00 0.00 H new ATOM 120 N PRO A 9 2.842 9.931 3.573 1.00 0.00 N ATOM 121 CA PRO A 9 3.607 9.828 2.343 1.00 0.00 C ATOM 122 C PRO A 9 4.996 10.423 2.525 1.00 0.00 C ATOM 123 O PRO A 9 5.150 11.632 2.715 1.00 0.00 O ATOM 124 CB PRO A 9 2.823 10.528 1.228 1.00 0.00 C ATOM 125 CG PRO A 9 1.587 11.107 1.916 1.00 0.00 C ATOM 126 CD PRO A 9 1.813 10.948 3.423 1.00 0.00 C ATOM 0 HA PRO A 9 3.750 8.782 2.071 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.418 11.312 0.760 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.545 9.827 0.441 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.452 12.156 1.653 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.686 10.581 1.601 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.128 11.890 3.871 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.893 10.648 3.925 1.00 0.00 H new ATOM 134 N ASN A 10 6.014 9.582 2.392 1.00 0.00 N ATOM 135 CA ASN A 10 7.400 10.014 2.304 1.00 0.00 C ATOM 136 C ASN A 10 7.607 10.776 0.997 1.00 0.00 C ATOM 137 O ASN A 10 6.732 10.871 0.126 1.00 0.00 O ATOM 138 CB ASN A 10 8.365 8.823 2.348 1.00 0.00 C ATOM 139 CG ASN A 10 8.284 8.028 3.623 1.00 0.00 C ATOM 140 OD1 ASN A 10 9.027 8.240 4.578 1.00 0.00 O ATOM 141 ND2 ASN A 10 7.380 7.088 3.593 1.00 0.00 N ATOM 0 H ASN A 10 5.897 8.570 2.342 1.00 0.00 H new ATOM 0 HA ASN A 10 7.610 10.655 3.160 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.155 8.165 1.505 1.00 0.00 H new ATOM 0 HB3 ASN A 10 9.384 9.187 2.221 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.257 6.473 4.397 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.796 6.968 2.765 1.00 0.00 H new ATOM 148 N THR A 11 8.815 11.284 0.815 1.00 0.00 N ATOM 149 CA THR A 11 9.201 12.228 -0.225 1.00 0.00 C ATOM 150 C THR A 11 9.435 11.583 -1.601 1.00 0.00 C ATOM 151 O THR A 11 10.246 12.067 -2.389 1.00 0.00 O ATOM 152 CB THR A 11 10.409 13.011 0.295 1.00 0.00 C ATOM 153 OG1 THR A 11 11.406 12.102 0.714 1.00 0.00 O ATOM 154 CG2 THR A 11 10.044 13.897 1.488 1.00 0.00 C ATOM 0 H THR A 11 9.597 11.036 1.422 1.00 0.00 H new ATOM 0 HA THR A 11 8.372 12.909 -0.420 1.00 0.00 H new ATOM 0 HB THR A 11 10.764 13.646 -0.517 1.00 0.00 H new ATOM 0 HG1 THR A 11 12.183 12.599 1.046 1.00 0.00 H new ATOM 0 HG21 THR A 11 10.930 14.435 1.826 1.00 0.00 H new ATOM 0 HG22 THR A 11 9.277 14.612 1.189 1.00 0.00 H new ATOM 0 HG23 THR A 11 9.665 13.276 2.300 1.00 0.00 H new ATOM 162 N ASN A 12 8.743 10.482 -1.895 1.00 0.00 N ATOM 163 CA ASN A 12 8.747 9.797 -3.186 1.00 0.00 C ATOM 164 C ASN A 12 7.317 9.401 -3.568 1.00 0.00 C ATOM 165 O ASN A 12 7.014 9.307 -4.754 1.00 0.00 O ATOM 166 CB ASN A 12 9.673 8.566 -3.107 1.00 0.00 C ATOM 167 CG ASN A 12 10.108 7.925 -4.413 1.00 0.00 C ATOM 168 OD1 ASN A 12 11.184 7.335 -4.483 1.00 0.00 O ATOM 169 ND2 ASN A 12 9.279 7.881 -5.432 1.00 0.00 N ATOM 0 H ASN A 12 8.140 10.025 -1.211 1.00 0.00 H new ATOM 0 HA ASN A 12 9.127 10.462 -3.961 1.00 0.00 H new ATOM 0 HB2 ASN A 12 10.570 8.856 -2.560 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.169 7.805 -2.511 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.531 7.360 -6.272 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.384 8.368 -5.383 1.00 0.00 H new ATOM 176 N CYS A 13 6.425 9.155 -2.598 1.00 0.00 N ATOM 177 CA CYS A 13 5.078 8.722 -2.891 1.00 0.00 C ATOM 178 C CYS A 13 4.242 9.896 -3.412 1.00 0.00 C ATOM 179 O CYS A 13 4.062 10.894 -2.710 1.00 0.00 O ATOM 180 CB CYS A 13 4.499 8.090 -1.630 1.00 0.00 C ATOM 181 SG CYS A 13 4.475 6.283 -1.751 1.00 0.00 S ATOM 0 H CYS A 13 6.627 9.253 -1.603 1.00 0.00 H new ATOM 0 HA CYS A 13 5.070 7.974 -3.684 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.091 8.391 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.486 8.459 -1.468 1.00 0.00 H new ATOM 0 HG CYS A 13 3.455 5.818 -1.093 1.00 0.00 H new ATOM 186 N ASP A 14 3.746 9.791 -4.647 1.00 0.00 N ATOM 187 CA ASP A 14 3.081 10.896 -5.353 1.00 0.00 C ATOM 188 C ASP A 14 1.555 10.810 -5.273 1.00 0.00 C ATOM 189 O ASP A 14 0.876 11.784 -5.577 1.00 0.00 O ATOM 190 CB ASP A 14 3.496 10.907 -6.839 1.00 0.00 C ATOM 191 CG ASP A 14 4.112 12.250 -7.247 1.00 0.00 C ATOM 192 OD1 ASP A 14 3.371 13.207 -7.531 1.00 0.00 O ATOM 193 OD2 ASP A 14 5.350 12.308 -7.436 1.00 0.00 O ATOM 0 H ASP A 14 3.794 8.930 -5.192 1.00 0.00 H new ATOM 0 HA ASP A 14 3.397 11.815 -4.859 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.214 10.107 -7.022 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.625 10.702 -7.461 1.00 0.00 H new ATOM 198 N TYR A 15 0.990 9.647 -4.926 1.00 0.00 N ATOM 199 CA TYR A 15 -0.443 9.367 -5.021 1.00 0.00 C ATOM 200 C TYR A 15 -1.117 9.549 -3.663 1.00 0.00 C ATOM 201 O TYR A 15 -0.886 8.761 -2.745 1.00 0.00 O ATOM 202 CB TYR A 15 -0.682 7.939 -5.525 1.00 0.00 C ATOM 203 CG TYR A 15 -0.395 7.593 -6.967 1.00 0.00 C ATOM 204 CD1 TYR A 15 0.124 8.520 -7.890 1.00 0.00 C ATOM 205 CD2 TYR A 15 -0.748 6.305 -7.397 1.00 0.00 C ATOM 206 CE1 TYR A 15 0.279 8.163 -9.240 1.00 0.00 C ATOM 207 CE2 TYR A 15 -0.609 5.943 -8.741 1.00 0.00 C ATOM 208 CZ TYR A 15 -0.105 6.871 -9.671 1.00 0.00 C ATOM 209 OH TYR A 15 0.042 6.480 -10.963 1.00 0.00 O ATOM 0 H TYR A 15 1.529 8.860 -4.564 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.877 10.072 -5.731 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.083 7.271 -4.905 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.728 7.698 -5.335 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.404 9.509 -7.559 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.130 5.588 -6.685 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.689 8.871 -9.945 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.888 4.951 -9.065 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.277 5.559 -11.064 1.00 0.00 H new ATOM 219 N THR A 16 -2.013 10.527 -3.540 1.00 0.00 N ATOM 220 CA THR A 16 -2.470 11.042 -2.249 1.00 0.00 C ATOM 221 C THR A 16 -3.964 10.782 -1.954 1.00 0.00 C ATOM 222 O THR A 16 -4.589 11.504 -1.168 1.00 0.00 O ATOM 223 CB THR A 16 -2.005 12.503 -2.108 1.00 0.00 C ATOM 224 OG1 THR A 16 -2.489 13.345 -3.144 1.00 0.00 O ATOM 225 CG2 THR A 16 -0.475 12.608 -2.077 1.00 0.00 C ATOM 0 H THR A 16 -2.446 10.988 -4.340 1.00 0.00 H new ATOM 0 HA THR A 16 -2.000 10.470 -1.449 1.00 0.00 H new ATOM 0 HB THR A 16 -2.424 12.843 -1.161 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.164 14.259 -3.002 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.184 13.654 -1.977 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.088 12.041 -1.230 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.064 12.204 -3.002 1.00 0.00 H new ATOM 233 N ASN A 17 -4.529 9.719 -2.545 1.00 0.00 N ATOM 234 CA ASN A 17 -5.871 9.195 -2.263 1.00 0.00 C ATOM 235 C ASN A 17 -5.725 7.888 -1.476 1.00 0.00 C ATOM 236 O ASN A 17 -4.713 7.198 -1.596 1.00 0.00 O ATOM 237 CB ASN A 17 -6.657 8.886 -3.551 1.00 0.00 C ATOM 238 CG ASN A 17 -6.746 10.065 -4.508 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.704 10.828 -4.494 1.00 0.00 O ATOM 240 ND2 ASN A 17 -5.728 10.226 -5.332 1.00 0.00 N ATOM 0 H ASN A 17 -4.043 9.180 -3.261 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.415 9.954 -1.702 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.184 8.048 -4.063 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.665 8.569 -3.284 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.721 11.008 -5.987 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.948 9.569 -5.314 1.00 0.00 H new ATOM 247 N SER A 18 -6.747 7.448 -0.758 1.00 0.00 N ATOM 248 CA SER A 18 -6.679 6.208 0.009 1.00 0.00 C ATOM 249 C SER A 18 -6.994 4.949 -0.817 1.00 0.00 C ATOM 250 O SER A 18 -6.935 3.837 -0.283 1.00 0.00 O ATOM 251 CB SER A 18 -7.614 6.338 1.213 1.00 0.00 C ATOM 252 OG SER A 18 -7.227 7.451 2.005 1.00 0.00 O ATOM 0 H SER A 18 -7.641 7.934 -0.689 1.00 0.00 H new ATOM 0 HA SER A 18 -5.649 6.069 0.338 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.643 6.461 0.874 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.582 5.427 1.810 1.00 0.00 H new ATOM 0 HG SER A 18 -7.830 7.531 2.774 1.00 0.00 H new ATOM 258 N GLN A 19 -7.311 5.087 -2.111 1.00 0.00 N ATOM 259 CA GLN A 19 -7.653 3.970 -2.982 1.00 0.00 C ATOM 260 C GLN A 19 -6.534 3.660 -3.965 1.00 0.00 C ATOM 261 O GLN A 19 -6.044 2.537 -3.977 1.00 0.00 O ATOM 262 CB GLN A 19 -8.994 4.225 -3.681 1.00 0.00 C ATOM 263 CG GLN A 19 -9.964 3.054 -3.531 1.00 0.00 C ATOM 264 CD GLN A 19 -9.453 1.780 -4.195 1.00 0.00 C ATOM 265 OE1 GLN A 19 -9.704 1.550 -5.371 1.00 0.00 O ATOM 266 NE2 GLN A 19 -8.789 0.903 -3.460 1.00 0.00 N ATOM 0 H GLN A 19 -7.336 5.991 -2.582 1.00 0.00 H new ATOM 0 HA GLN A 19 -7.770 3.079 -2.366 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -9.450 5.125 -3.268 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.818 4.413 -4.740 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.136 2.863 -2.472 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -10.926 3.326 -3.966 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.586 1.107 -2.481 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.480 0.023 -3.872 1.00 0.00 H new ATOM 275 N ASP A 20 -6.125 4.634 -4.776 1.00 0.00 N ATOM 276 CA ASP A 20 -5.156 4.442 -5.852 1.00 0.00 C ATOM 277 C ASP A 20 -3.851 3.900 -5.297 1.00 0.00 C ATOM 278 O ASP A 20 -3.442 2.802 -5.668 1.00 0.00 O ATOM 279 CB ASP A 20 -4.941 5.766 -6.596 1.00 0.00 C ATOM 280 CG ASP A 20 -6.177 6.249 -7.358 1.00 0.00 C ATOM 281 OD1 ASP A 20 -7.195 6.580 -6.705 1.00 0.00 O ATOM 282 OD2 ASP A 20 -6.108 6.346 -8.608 1.00 0.00 O ATOM 0 H ASP A 20 -6.463 5.593 -4.702 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.542 3.710 -6.561 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.644 6.532 -5.879 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.115 5.649 -7.297 1.00 0.00 H new ATOM 287 N ALA A 21 -3.216 4.621 -4.366 1.00 0.00 N ATOM 288 CA ALA A 21 -2.011 4.136 -3.709 1.00 0.00 C ATOM 289 C ALA A 21 -2.235 2.730 -3.161 1.00 0.00 C ATOM 290 O ALA A 21 -1.446 1.850 -3.469 1.00 0.00 O ATOM 291 CB ALA A 21 -1.543 5.075 -2.594 1.00 0.00 C ATOM 0 H ALA A 21 -3.522 5.543 -4.055 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.221 4.107 -4.460 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.641 4.672 -2.133 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.328 6.058 -3.013 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.326 5.165 -1.841 1.00 0.00 H new ATOM 297 N TRP A 22 -3.309 2.496 -2.401 1.00 0.00 N ATOM 298 CA TRP A 22 -3.622 1.184 -1.850 1.00 0.00 C ATOM 299 C TRP A 22 -3.649 0.099 -2.935 1.00 0.00 C ATOM 300 O TRP A 22 -2.917 -0.883 -2.835 1.00 0.00 O ATOM 301 CB TRP A 22 -4.939 1.250 -1.076 1.00 0.00 C ATOM 302 CG TRP A 22 -5.431 -0.049 -0.531 1.00 0.00 C ATOM 303 CD1 TRP A 22 -6.200 -0.931 -1.203 1.00 0.00 C ATOM 304 CD2 TRP A 22 -5.224 -0.616 0.794 1.00 0.00 C ATOM 305 NE1 TRP A 22 -6.508 -1.986 -0.374 1.00 0.00 N ATOM 306 CE2 TRP A 22 -5.950 -1.839 0.876 1.00 0.00 C ATOM 307 CE3 TRP A 22 -4.526 -0.205 1.945 1.00 0.00 C ATOM 308 CZ2 TRP A 22 -5.993 -2.608 2.048 1.00 0.00 C ATOM 309 CZ3 TRP A 22 -4.616 -0.932 3.145 1.00 0.00 C ATOM 310 CH2 TRP A 22 -5.332 -2.138 3.191 1.00 0.00 C ATOM 0 H TRP A 22 -3.986 3.218 -2.152 1.00 0.00 H new ATOM 0 HA TRP A 22 -2.829 0.901 -1.158 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -4.819 1.949 -0.248 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -5.705 1.662 -1.732 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -6.523 -0.826 -2.228 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -7.082 -2.782 -0.653 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.912 0.682 1.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -6.527 -3.547 2.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -4.132 -0.560 4.036 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -5.374 -2.705 4.109 1.00 0.00 H new ATOM 321 N ASP A 23 -4.477 0.220 -3.972 1.00 0.00 N ATOM 322 CA ASP A 23 -4.599 -0.801 -5.019 1.00 0.00 C ATOM 323 C ASP A 23 -3.224 -1.063 -5.640 1.00 0.00 C ATOM 324 O ASP A 23 -2.819 -2.214 -5.808 1.00 0.00 O ATOM 325 CB ASP A 23 -5.633 -0.408 -6.089 1.00 0.00 C ATOM 326 CG ASP A 23 -7.079 -0.823 -5.758 1.00 0.00 C ATOM 327 OD1 ASP A 23 -7.381 -1.264 -4.619 1.00 0.00 O ATOM 328 OD2 ASP A 23 -7.952 -0.717 -6.645 1.00 0.00 O ATOM 0 H ASP A 23 -5.084 1.028 -4.113 1.00 0.00 H new ATOM 0 HA ASP A 23 -4.964 -1.721 -4.562 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.601 0.673 -6.229 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.346 -0.861 -7.038 1.00 0.00 H new ATOM 333 N TYR A 24 -2.453 -0.012 -5.898 1.00 0.00 N ATOM 334 CA TYR A 24 -1.112 -0.128 -6.435 1.00 0.00 C ATOM 335 C TYR A 24 -0.201 -0.892 -5.448 1.00 0.00 C ATOM 336 O TYR A 24 0.358 -1.931 -5.806 1.00 0.00 O ATOM 337 CB TYR A 24 -0.600 1.276 -6.802 1.00 0.00 C ATOM 338 CG TYR A 24 -1.108 1.813 -8.139 1.00 0.00 C ATOM 339 CD1 TYR A 24 -2.487 1.889 -8.435 1.00 0.00 C ATOM 340 CD2 TYR A 24 -0.180 2.230 -9.114 1.00 0.00 C ATOM 341 CE1 TYR A 24 -2.913 2.318 -9.699 1.00 0.00 C ATOM 342 CE2 TYR A 24 -0.603 2.685 -10.375 1.00 0.00 C ATOM 343 CZ TYR A 24 -1.982 2.742 -10.663 1.00 0.00 C ATOM 344 OH TYR A 24 -2.441 3.183 -11.863 1.00 0.00 O ATOM 0 H TYR A 24 -2.749 0.951 -5.737 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.108 -0.720 -7.351 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.890 1.971 -6.014 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.490 1.256 -6.825 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.215 1.616 -7.685 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.876 2.199 -8.888 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.967 2.323 -9.935 1.00 0.00 H new ATOM 0 HE2 TYR A 24 0.122 2.988 -11.116 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.683 3.444 -12.427 1.00 0.00 H new ATOM 354 N CYS A 25 -0.100 -0.438 -4.193 1.00 0.00 N ATOM 355 CA CYS A 25 0.712 -1.026 -3.122 1.00 0.00 C ATOM 356 C CYS A 25 0.449 -2.526 -2.966 1.00 0.00 C ATOM 357 O CYS A 25 1.368 -3.324 -2.769 1.00 0.00 O ATOM 358 CB CYS A 25 0.378 -0.380 -1.761 1.00 0.00 C ATOM 359 SG CYS A 25 0.744 1.368 -1.486 1.00 0.00 S ATOM 0 H CYS A 25 -0.608 0.390 -3.882 1.00 0.00 H new ATOM 0 HA CYS A 25 1.750 -0.849 -3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.689 -0.521 -1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.904 -0.948 -0.993 1.00 0.00 H new ATOM 0 HG CYS A 25 0.046 2.092 -2.310 1.00 0.00 H new ATOM 364 N THR A 26 -0.829 -2.893 -3.009 1.00 0.00 N ATOM 365 CA THR A 26 -1.360 -4.224 -2.744 1.00 0.00 C ATOM 366 C THR A 26 -1.176 -5.141 -3.977 1.00 0.00 C ATOM 367 O THR A 26 -1.561 -6.310 -3.957 1.00 0.00 O ATOM 368 CB THR A 26 -2.769 -4.055 -2.138 1.00 0.00 C ATOM 369 OG1 THR A 26 -3.713 -3.494 -3.023 1.00 0.00 O ATOM 370 CG2 THR A 26 -2.697 -3.192 -0.868 1.00 0.00 C ATOM 0 H THR A 26 -1.565 -2.227 -3.244 1.00 0.00 H new ATOM 0 HA THR A 26 -0.805 -4.779 -1.988 1.00 0.00 H new ATOM 0 HB THR A 26 -3.114 -5.063 -1.908 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.573 -2.526 -3.080 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.696 -3.079 -0.448 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.049 -3.674 -0.137 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.295 -2.210 -1.118 1.00 0.00 H new ATOM 378 N ASN A 27 -0.526 -4.628 -5.036 1.00 0.00 N ATOM 379 CA ASN A 27 -0.345 -5.199 -6.373 1.00 0.00 C ATOM 380 C ASN A 27 -1.662 -5.619 -7.018 1.00 0.00 C ATOM 381 O ASN A 27 -1.688 -6.470 -7.907 1.00 0.00 O ATOM 382 CB ASN A 27 0.700 -6.322 -6.397 1.00 0.00 C ATOM 383 CG ASN A 27 1.339 -6.443 -7.779 1.00 0.00 C ATOM 384 OD1 ASN A 27 1.976 -5.506 -8.247 1.00 0.00 O ATOM 385 ND2 ASN A 27 1.237 -7.574 -8.458 1.00 0.00 N ATOM 0 H ASN A 27 -0.073 -3.717 -4.966 1.00 0.00 H new ATOM 0 HA ASN A 27 0.053 -4.394 -6.991 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.470 -6.123 -5.652 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.230 -7.267 -6.125 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.688 -7.665 -9.368 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.708 -8.355 -8.071 1.00 0.00 H new ATOM 392 N TYR A 28 -2.765 -5.015 -6.581 1.00 0.00 N ATOM 393 CA TYR A 28 -4.052 -5.117 -7.242 1.00 0.00 C ATOM 394 C TYR A 28 -3.934 -4.584 -8.668 1.00 0.00 C ATOM 395 O TYR A 28 -4.554 -5.114 -9.590 1.00 0.00 O ATOM 396 CB TYR A 28 -5.046 -4.268 -6.457 1.00 0.00 C ATOM 397 CG TYR A 28 -6.473 -4.484 -6.855 1.00 0.00 C ATOM 398 CD1 TYR A 28 -7.148 -5.643 -6.447 1.00 0.00 C ATOM 399 CD2 TYR A 28 -7.117 -3.522 -7.646 1.00 0.00 C ATOM 400 CE1 TYR A 28 -8.483 -5.829 -6.819 1.00 0.00 C ATOM 401 CE2 TYR A 28 -8.438 -3.718 -8.059 1.00 0.00 C ATOM 402 CZ TYR A 28 -9.138 -4.864 -7.622 1.00 0.00 C ATOM 403 OH TYR A 28 -10.447 -5.027 -7.945 1.00 0.00 O ATOM 0 H TYR A 28 -2.784 -4.433 -5.744 1.00 0.00 H new ATOM 0 HA TYR A 28 -4.384 -6.154 -7.281 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.938 -4.488 -5.395 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.796 -3.216 -6.592 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.641 -6.386 -5.850 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.590 -2.625 -7.938 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.016 -6.710 -6.493 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -8.919 -3.000 -8.706 1.00 0.00 H new ATOM 0 HH TYR A 28 -10.743 -4.275 -8.500 1.00 0.00 H new ATOM 413 N ILE A 29 -3.102 -3.557 -8.839 1.00 0.00 N ATOM 414 CA ILE A 29 -2.732 -2.948 -10.097 1.00 0.00 C ATOM 415 C ILE A 29 -1.223 -3.155 -10.187 1.00 0.00 C ATOM 416 O ILE A 29 -0.475 -2.586 -9.387 1.00 0.00 O ATOM 417 CB ILE A 29 -3.189 -1.475 -10.112 1.00 0.00 C ATOM 418 CG1 ILE A 29 -4.728 -1.369 -10.032 1.00 0.00 C ATOM 419 CG2 ILE A 29 -2.640 -0.740 -11.341 1.00 0.00 C ATOM 420 CD1 ILE A 29 -5.495 -1.745 -11.303 1.00 0.00 C ATOM 0 H ILE A 29 -2.644 -3.106 -8.046 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.210 -3.384 -10.974 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.780 -0.988 -9.227 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.074 -2.009 -9.220 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.988 -0.345 -9.764 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.978 0.296 -11.326 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.550 -0.767 -11.324 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.001 -1.226 -12.247 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.565 -1.633 -11.129 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.189 -1.091 -12.119 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.277 -2.780 -11.567 1.00 0.00 H new ATOM 432 N VAL A 30 -0.767 -4.020 -11.096 1.00 0.00 N ATOM 433 CA VAL A 30 0.657 -4.219 -11.343 1.00 0.00 C ATOM 434 C VAL A 30 1.304 -2.892 -11.720 1.00 0.00 C ATOM 435 O VAL A 30 0.952 -2.301 -12.740 1.00 0.00 O ATOM 436 CB VAL A 30 0.940 -5.280 -12.427 1.00 0.00 C ATOM 437 CG1 VAL A 30 1.411 -6.562 -11.756 1.00 0.00 C ATOM 438 CG2 VAL A 30 -0.224 -5.621 -13.363 1.00 0.00 C ATOM 0 H VAL A 30 -1.374 -4.598 -11.677 1.00 0.00 H new ATOM 0 HA VAL A 30 1.093 -4.598 -10.418 1.00 0.00 H new ATOM 0 HB VAL A 30 1.699 -4.828 -13.065 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.613 -7.317 -12.516 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.321 -6.363 -11.190 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.636 -6.925 -11.081 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.095 -6.377 -14.080 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.060 -6.005 -12.779 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.537 -4.724 -13.897 1.00 0.00 H new ATOM 448 N ASN A 31 2.234 -2.423 -10.888 1.00 0.00 N ATOM 449 CA ASN A 31 2.889 -1.128 -11.052 1.00 0.00 C ATOM 450 C ASN A 31 4.350 -1.132 -10.588 1.00 0.00 C ATOM 451 O ASN A 31 5.018 -0.115 -10.776 1.00 0.00 O ATOM 452 CB ASN A 31 2.097 -0.020 -10.336 1.00 0.00 C ATOM 453 CG ASN A 31 2.224 -0.092 -8.821 1.00 0.00 C ATOM 454 OD1 ASN A 31 2.809 0.779 -8.193 1.00 0.00 O ATOM 455 ND2 ASN A 31 1.650 -1.108 -8.203 1.00 0.00 N ATOM 0 H ASN A 31 2.557 -2.940 -10.070 1.00 0.00 H new ATOM 0 HA ASN A 31 2.901 -0.922 -12.122 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.449 0.953 -10.680 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.045 -0.095 -10.612 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.690 -1.175 -7.186 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.166 -1.826 -8.743 1.00 0.00 H new ATOM 462 N SER A 32 4.888 -2.261 -10.103 1.00 0.00 N ATOM 463 CA SER A 32 6.199 -2.370 -9.463 1.00 0.00 C ATOM 464 C SER A 32 6.166 -1.662 -8.092 1.00 0.00 C ATOM 465 O SER A 32 5.113 -1.203 -7.653 1.00 0.00 O ATOM 466 CB SER A 32 7.291 -1.899 -10.447 1.00 0.00 C ATOM 467 OG SER A 32 8.565 -2.462 -10.196 1.00 0.00 O ATOM 0 H SER A 32 4.400 -3.155 -10.150 1.00 0.00 H new ATOM 0 HA SER A 32 6.458 -3.403 -9.233 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.986 -2.152 -11.462 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.368 -0.813 -10.398 1.00 0.00 H new ATOM 0 HG SER A 32 9.207 -2.124 -10.854 1.00 0.00 H new ATOM 473 N SER A 33 7.280 -1.664 -7.352 1.00 0.00 N ATOM 474 CA SER A 33 7.500 -1.093 -6.027 1.00 0.00 C ATOM 475 C SER A 33 6.624 -1.673 -4.906 1.00 0.00 C ATOM 476 O SER A 33 6.835 -1.362 -3.732 1.00 0.00 O ATOM 477 CB SER A 33 7.394 0.426 -6.118 1.00 0.00 C ATOM 478 OG SER A 33 8.310 0.953 -7.063 1.00 0.00 O ATOM 0 H SER A 33 8.128 -2.109 -7.703 1.00 0.00 H new ATOM 0 HA SER A 33 8.506 -1.382 -5.724 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.378 0.705 -6.399 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.586 0.865 -5.139 1.00 0.00 H new ATOM 0 HG SER A 33 8.217 1.928 -7.100 1.00 0.00 H new ATOM 484 N CYS A 34 5.700 -2.558 -5.261 1.00 0.00 N ATOM 485 CA CYS A 34 4.665 -3.112 -4.399 1.00 0.00 C ATOM 486 C CYS A 34 5.265 -3.982 -3.293 1.00 0.00 C ATOM 487 O CYS A 34 6.462 -4.291 -3.308 1.00 0.00 O ATOM 488 CB CYS A 34 3.687 -3.911 -5.267 1.00 0.00 C ATOM 489 SG CYS A 34 4.485 -5.225 -6.217 1.00 0.00 S ATOM 0 H CYS A 34 5.651 -2.928 -6.210 1.00 0.00 H new ATOM 0 HA CYS A 34 4.134 -2.301 -3.901 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.919 -4.348 -4.629 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.182 -3.231 -5.953 1.00 0.00 H new ATOM 0 HG CYS A 34 4.134 -6.381 -5.738 1.00 0.00 H new ATOM 494 N GLY A 35 4.425 -4.407 -2.348 1.00 0.00 N ATOM 495 CA GLY A 35 4.858 -5.085 -1.138 1.00 0.00 C ATOM 496 C GLY A 35 4.815 -4.108 0.028 1.00 0.00 C ATOM 497 O GLY A 35 4.263 -3.010 -0.105 1.00 0.00 O ATOM 0 H GLY A 35 3.414 -4.286 -2.408 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.213 -5.940 -0.935 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.869 -5.472 -1.266 1.00 0.00 H new ATOM 501 N GLU A 36 5.378 -4.483 1.186 1.00 0.00 N ATOM 502 CA GLU A 36 5.281 -3.641 2.381 1.00 0.00 C ATOM 503 C GLU A 36 5.908 -2.269 2.172 1.00 0.00 C ATOM 504 O GLU A 36 5.535 -1.326 2.851 1.00 0.00 O ATOM 505 CB GLU A 36 5.888 -4.292 3.621 1.00 0.00 C ATOM 506 CG GLU A 36 7.417 -4.357 3.737 1.00 0.00 C ATOM 507 CD GLU A 36 8.059 -5.375 2.809 1.00 0.00 C ATOM 508 OE1 GLU A 36 7.430 -6.416 2.525 1.00 0.00 O ATOM 509 OE2 GLU A 36 9.248 -5.208 2.458 1.00 0.00 O ATOM 0 H GLU A 36 5.897 -5.351 1.317 1.00 0.00 H new ATOM 0 HA GLU A 36 4.212 -3.518 2.553 1.00 0.00 H new ATOM 0 HB2 GLU A 36 5.511 -3.759 4.494 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.507 -5.311 3.681 1.00 0.00 H new ATOM 0 HG2 GLU A 36 7.831 -3.372 3.522 1.00 0.00 H new ATOM 0 HG3 GLU A 36 7.684 -4.598 4.766 1.00 0.00 H new ATOM 516 N ILE A 37 6.842 -2.175 1.232 1.00 0.00 N ATOM 517 CA ILE A 37 7.531 -0.976 0.785 1.00 0.00 C ATOM 518 C ILE A 37 6.533 0.103 0.392 1.00 0.00 C ATOM 519 O ILE A 37 6.500 1.152 1.015 1.00 0.00 O ATOM 520 CB ILE A 37 8.431 -1.340 -0.397 1.00 0.00 C ATOM 521 CG1 ILE A 37 9.415 -2.435 0.050 1.00 0.00 C ATOM 522 CG2 ILE A 37 9.177 -0.082 -0.904 1.00 0.00 C ATOM 523 CD1 ILE A 37 9.036 -3.850 -0.419 1.00 0.00 C ATOM 0 H ILE A 37 7.160 -3.001 0.725 1.00 0.00 H new ATOM 0 HA ILE A 37 8.139 -0.579 1.598 1.00 0.00 H new ATOM 0 HB ILE A 37 7.832 -1.721 -1.224 1.00 0.00 H new ATOM 0 HG12 ILE A 37 10.408 -2.192 -0.328 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.478 -2.429 1.138 1.00 0.00 H new ATOM 0 HG21 ILE A 37 9.815 -0.352 -1.746 1.00 0.00 H new ATOM 0 HG22 ILE A 37 8.452 0.667 -1.224 1.00 0.00 H new ATOM 0 HG23 ILE A 37 9.790 0.326 -0.100 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.780 -4.563 -0.063 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.058 -4.116 -0.019 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.002 -3.875 -1.508 1.00 0.00 H new ATOM 535 N CYS A 38 5.741 -0.114 -0.661 1.00 0.00 N ATOM 536 CA CYS A 38 4.865 0.935 -1.166 1.00 0.00 C ATOM 537 C CYS A 38 3.820 1.304 -0.112 1.00 0.00 C ATOM 538 O CYS A 38 3.436 2.468 -0.015 1.00 0.00 O ATOM 539 CB CYS A 38 4.216 0.474 -2.468 1.00 0.00 C ATOM 540 SG CYS A 38 3.453 1.806 -3.429 1.00 0.00 S ATOM 0 H CYS A 38 5.691 -0.996 -1.172 1.00 0.00 H new ATOM 0 HA CYS A 38 5.448 1.832 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.970 -0.017 -3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.457 -0.274 -2.238 1.00 0.00 H new ATOM 0 HG CYS A 38 2.281 2.079 -2.938 1.00 0.00 H new ATOM 545 N CYS A 39 3.409 0.325 0.710 1.00 0.00 N ATOM 546 CA CYS A 39 2.652 0.574 1.919 1.00 0.00 C ATOM 547 C CYS A 39 3.409 1.579 2.790 1.00 0.00 C ATOM 548 O CYS A 39 2.902 2.671 2.975 1.00 0.00 O ATOM 549 CB CYS A 39 2.379 -0.731 2.670 1.00 0.00 C ATOM 550 SG CYS A 39 1.842 -2.170 1.707 1.00 0.00 S ATOM 0 H CYS A 39 3.600 -0.663 0.542 1.00 0.00 H new ATOM 0 HA CYS A 39 1.683 0.999 1.659 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.289 -1.006 3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.617 -0.530 3.423 1.00 0.00 H new ATOM 0 HG CYS A 39 0.600 -2.017 1.353 1.00 0.00 H new ATOM 555 N ASN A 40 4.608 1.242 3.269 1.00 0.00 N ATOM 556 CA ASN A 40 5.478 2.046 4.134 1.00 0.00 C ATOM 557 C ASN A 40 5.671 3.445 3.584 1.00 0.00 C ATOM 558 O ASN A 40 5.738 4.417 4.334 1.00 0.00 O ATOM 559 CB ASN A 40 6.874 1.378 4.236 1.00 0.00 C ATOM 560 CG ASN A 40 7.181 0.797 5.601 1.00 0.00 C ATOM 561 OD1 ASN A 40 8.309 0.818 6.067 1.00 0.00 O ATOM 562 ND2 ASN A 40 6.203 0.178 6.233 1.00 0.00 N ATOM 0 H ASN A 40 5.027 0.338 3.048 1.00 0.00 H new ATOM 0 HA ASN A 40 4.999 2.107 5.111 1.00 0.00 H new ATOM 0 HB2 ASN A 40 6.941 0.585 3.491 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.637 2.115 3.986 1.00 0.00 H new ATOM 0 HD21 ASN A 40 6.385 -0.290 7.121 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.264 0.167 5.834 1.00 0.00 H new ATOM 569 N ASP A 41 5.821 3.532 2.268 1.00 0.00 N ATOM 570 CA ASP A 41 6.219 4.747 1.611 1.00 0.00 C ATOM 571 C ASP A 41 5.062 5.754 1.547 1.00 0.00 C ATOM 572 O ASP A 41 5.341 6.949 1.414 1.00 0.00 O ATOM 573 CB ASP A 41 6.772 4.465 0.215 1.00 0.00 C ATOM 574 CG ASP A 41 8.132 3.766 0.141 1.00 0.00 C ATOM 575 OD1 ASP A 41 8.792 3.538 1.179 1.00 0.00 O ATOM 576 OD2 ASP A 41 8.585 3.535 -1.007 1.00 0.00 O ATOM 0 H ASP A 41 5.666 2.750 1.632 1.00 0.00 H new ATOM 0 HA ASP A 41 7.016 5.193 2.205 1.00 0.00 H new ATOM 0 HB2 ASP A 41 6.046 3.854 -0.321 1.00 0.00 H new ATOM 0 HB3 ASP A 41 6.847 5.412 -0.319 1.00 0.00 H new ATOM 581 N CYS A 42 3.798 5.300 1.643 1.00 0.00 N ATOM 582 CA CYS A 42 2.585 6.128 1.565 1.00 0.00 C ATOM 583 C CYS A 42 1.795 6.152 2.879 1.00 0.00 C ATOM 584 O CYS A 42 1.153 7.151 3.193 1.00 0.00 O ATOM 585 CB CYS A 42 1.642 5.628 0.455 1.00 0.00 C ATOM 586 SG CYS A 42 1.258 6.832 -0.846 1.00 0.00 S ATOM 0 H CYS A 42 3.589 4.311 1.782 1.00 0.00 H new ATOM 0 HA CYS A 42 2.935 7.137 1.346 1.00 0.00 H new ATOM 0 HB2 CYS A 42 2.089 4.749 -0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.708 5.305 0.914 1.00 0.00 H new ATOM 0 HG CYS A 42 2.228 6.861 -1.711 1.00 0.00 H new ATOM 591 N PHE A 43 1.770 5.045 3.612 1.00 0.00 N ATOM 592 CA PHE A 43 0.983 4.804 4.806 1.00 0.00 C ATOM 593 C PHE A 43 1.956 4.643 5.966 1.00 0.00 C ATOM 594 O PHE A 43 3.001 4.000 5.828 1.00 0.00 O ATOM 595 CB PHE A 43 0.171 3.500 4.682 1.00 0.00 C ATOM 596 CG PHE A 43 -0.980 3.483 3.696 1.00 0.00 C ATOM 597 CD1 PHE A 43 -2.268 3.897 4.090 1.00 0.00 C ATOM 598 CD2 PHE A 43 -0.786 2.983 2.394 1.00 0.00 C ATOM 599 CE1 PHE A 43 -3.337 3.836 3.183 1.00 0.00 C ATOM 600 CE2 PHE A 43 -1.860 2.896 1.494 1.00 0.00 C ATOM 601 CZ PHE A 43 -3.135 3.335 1.889 1.00 0.00 C ATOM 0 H PHE A 43 2.342 4.237 3.366 1.00 0.00 H new ATOM 0 HA PHE A 43 0.292 5.633 4.956 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.859 2.700 4.409 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.227 3.256 5.667 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -2.433 4.262 5.093 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.198 2.663 2.085 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -4.318 4.176 3.482 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.707 2.494 0.503 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.961 3.286 1.195 1.00 0.00 H new ATOM 611 N ASP A 44 1.547 5.104 7.147 1.00 0.00 N ATOM 612 CA ASP A 44 2.276 4.847 8.384 1.00 0.00 C ATOM 613 C ASP A 44 2.368 3.341 8.621 1.00 0.00 C ATOM 614 O ASP A 44 1.661 2.550 7.993 1.00 0.00 O ATOM 615 CB ASP A 44 1.570 5.500 9.585 1.00 0.00 C ATOM 616 CG ASP A 44 2.483 5.760 10.788 1.00 0.00 C ATOM 617 OD1 ASP A 44 3.699 5.463 10.730 1.00 0.00 O ATOM 618 OD2 ASP A 44 1.999 6.317 11.796 1.00 0.00 O ATOM 0 H ASP A 44 0.704 5.664 7.271 1.00 0.00 H new ATOM 0 HA ASP A 44 3.274 5.275 8.287 1.00 0.00 H new ATOM 0 HB2 ASP A 44 1.133 6.446 9.264 1.00 0.00 H new ATOM 0 HB3 ASP A 44 0.747 4.859 9.900 1.00 0.00 H new ATOM 623 N GLU A 45 3.145 2.940 9.619 1.00 0.00 N ATOM 624 CA GLU A 45 3.309 1.554 10.059 1.00 0.00 C ATOM 625 C GLU A 45 1.939 0.883 10.252 1.00 0.00 C ATOM 626 O GLU A 45 1.744 -0.286 9.917 1.00 0.00 O ATOM 627 CB GLU A 45 4.100 1.570 11.370 1.00 0.00 C ATOM 628 CG GLU A 45 4.409 0.174 11.946 1.00 0.00 C ATOM 629 CD GLU A 45 4.735 0.196 13.445 1.00 0.00 C ATOM 630 OE1 GLU A 45 4.247 1.092 14.172 1.00 0.00 O ATOM 631 OE2 GLU A 45 5.377 -0.757 13.943 1.00 0.00 O ATOM 0 H GLU A 45 3.702 3.595 10.168 1.00 0.00 H new ATOM 0 HA GLU A 45 3.847 0.978 9.306 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.039 2.098 11.207 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.539 2.139 12.111 1.00 0.00 H new ATOM 0 HG2 GLU A 45 3.553 -0.479 11.777 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.251 -0.257 11.404 1.00 0.00 H new ATOM 638 N THR A 46 0.979 1.639 10.778 1.00 0.00 N ATOM 639 CA THR A 46 -0.331 1.136 11.150 1.00 0.00 C ATOM 640 C THR A 46 -1.180 0.888 9.898 1.00 0.00 C ATOM 641 O THR A 46 -1.703 -0.214 9.726 1.00 0.00 O ATOM 642 CB THR A 46 -0.949 2.138 12.137 1.00 0.00 C ATOM 643 OG1 THR A 46 0.030 2.430 13.125 1.00 0.00 O ATOM 644 CG2 THR A 46 -2.186 1.588 12.840 1.00 0.00 C ATOM 0 H THR A 46 1.097 2.636 10.959 1.00 0.00 H new ATOM 0 HA THR A 46 -0.269 0.168 11.648 1.00 0.00 H new ATOM 0 HB THR A 46 -1.255 3.021 11.576 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.337 3.070 13.770 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.579 2.339 13.525 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.945 1.339 12.099 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.918 0.692 13.400 1.00 0.00 H new ATOM 652 N GLY A 47 -1.290 1.881 9.004 1.00 0.00 N ATOM 653 CA GLY A 47 -1.976 1.739 7.721 1.00 0.00 C ATOM 654 C GLY A 47 -1.329 0.631 6.900 1.00 0.00 C ATOM 655 O GLY A 47 -2.012 -0.220 6.321 1.00 0.00 O ATOM 0 H GLY A 47 -0.901 2.811 9.157 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.029 1.512 7.886 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.935 2.680 7.172 1.00 0.00 H new ATOM 659 N THR A 48 0.001 0.594 6.920 1.00 0.00 N ATOM 660 CA THR A 48 0.788 -0.465 6.349 1.00 0.00 C ATOM 661 C THR A 48 0.331 -1.815 6.876 1.00 0.00 C ATOM 662 O THR A 48 0.115 -2.689 6.051 1.00 0.00 O ATOM 663 CB THR A 48 2.286 -0.204 6.590 1.00 0.00 C ATOM 664 OG1 THR A 48 2.732 0.834 5.751 1.00 0.00 O ATOM 665 CG2 THR A 48 3.147 -1.438 6.307 1.00 0.00 C ATOM 0 H THR A 48 0.565 1.327 7.349 1.00 0.00 H new ATOM 0 HA THR A 48 0.638 -0.486 5.270 1.00 0.00 H new ATOM 0 HB THR A 48 2.391 0.063 7.642 1.00 0.00 H new ATOM 0 HG1 THR A 48 2.558 1.698 6.179 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.195 -1.201 6.492 1.00 0.00 H new ATOM 0 HG22 THR A 48 2.839 -2.254 6.960 1.00 0.00 H new ATOM 0 HG23 THR A 48 3.021 -1.739 5.267 1.00 0.00 H new ATOM 673 N GLY A 49 0.144 -2.036 8.177 1.00 0.00 N ATOM 674 CA GLY A 49 -0.169 -3.371 8.677 1.00 0.00 C ATOM 675 C GLY A 49 -1.430 -3.988 8.055 1.00 0.00 C ATOM 676 O GLY A 49 -1.553 -5.214 8.002 1.00 0.00 O ATOM 0 H GLY A 49 0.203 -1.315 8.896 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.679 -4.029 8.484 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.295 -3.323 9.759 1.00 0.00 H new ATOM 680 N ALA A 50 -2.364 -3.173 7.559 1.00 0.00 N ATOM 681 CA ALA A 50 -3.496 -3.619 6.753 1.00 0.00 C ATOM 682 C ALA A 50 -3.089 -3.845 5.299 1.00 0.00 C ATOM 683 O ALA A 50 -3.397 -4.879 4.710 1.00 0.00 O ATOM 684 CB ALA A 50 -4.573 -2.537 6.835 1.00 0.00 C ATOM 0 H ALA A 50 -2.351 -2.165 7.711 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.867 -4.570 7.134 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -5.437 -2.838 6.242 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.875 -2.402 7.874 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -4.176 -1.599 6.448 1.00 0.00 H new ATOM 690 N CYS A 51 -2.395 -2.873 4.714 1.00 0.00 N ATOM 691 CA CYS A 51 -1.998 -2.853 3.324 1.00 0.00 C ATOM 692 C CYS A 51 -1.073 -4.034 3.041 1.00 0.00 C ATOM 693 O CYS A 51 -1.162 -4.658 1.988 1.00 0.00 O ATOM 694 CB CYS A 51 -1.364 -1.485 3.054 1.00 0.00 C ATOM 695 SG CYS A 51 -1.279 -0.960 1.326 1.00 0.00 S ATOM 0 H CYS A 51 -2.084 -2.046 5.224 1.00 0.00 H new ATOM 0 HA CYS A 51 -2.842 -2.973 2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.924 -0.734 3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.352 -1.493 3.458 1.00 0.00 H new ATOM 0 HG CYS A 51 -2.453 -0.563 0.935 1.00 0.00 H new ATOM 700 N ARG A 52 -0.249 -4.430 4.018 1.00 0.00 N ATOM 701 CA ARG A 52 0.583 -5.604 3.924 1.00 0.00 C ATOM 702 C ARG A 52 -0.260 -6.845 3.785 1.00 0.00 C ATOM 703 O ARG A 52 0.088 -7.649 2.943 1.00 0.00 O ATOM 704 CB ARG A 52 1.534 -5.802 5.098 1.00 0.00 C ATOM 705 CG ARG A 52 2.597 -4.716 5.168 1.00 0.00 C ATOM 706 CD ARG A 52 3.566 -4.926 6.330 1.00 0.00 C ATOM 707 NE ARG A 52 4.588 -5.945 6.053 1.00 0.00 N ATOM 708 CZ ARG A 52 5.737 -6.060 6.730 1.00 0.00 C ATOM 709 NH1 ARG A 52 5.951 -5.350 7.830 1.00 0.00 N ATOM 710 NH2 ARG A 52 6.677 -6.887 6.295 1.00 0.00 N ATOM 0 H ARG A 52 -0.150 -3.929 4.901 1.00 0.00 H new ATOM 0 HA ARG A 52 1.194 -5.438 3.037 1.00 0.00 H new ATOM 0 HB2 ARG A 52 0.964 -5.810 6.027 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.017 -6.775 5.012 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.155 -4.696 4.232 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.114 -3.744 5.272 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.057 -3.981 6.560 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.003 -5.217 7.217 1.00 0.00 H new ATOM 0 HE ARG A 52 4.411 -6.606 5.297 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.236 -4.707 8.169 1.00 0.00 H new ATOM 0 HH12 ARG A 52 6.831 -5.447 8.337 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.523 -7.433 5.447 1.00 0.00 H new ATOM 0 HH22 ARG A 52 7.554 -6.977 6.808 1.00 0.00 H new ATOM 724 N ALA A 53 -1.356 -7.019 4.532 1.00 0.00 N ATOM 725 CA ALA A 53 -2.195 -8.200 4.342 1.00 0.00 C ATOM 726 C ALA A 53 -2.662 -8.273 2.891 1.00 0.00 C ATOM 727 O ALA A 53 -2.516 -9.308 2.231 1.00 0.00 O ATOM 728 CB ALA A 53 -3.405 -8.198 5.282 1.00 0.00 C ATOM 0 H ALA A 53 -1.674 -6.374 5.255 1.00 0.00 H new ATOM 0 HA ALA A 53 -1.594 -9.078 4.581 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -4.002 -9.093 5.108 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -3.062 -8.186 6.317 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -4.013 -7.314 5.091 1.00 0.00 H new ATOM 734 N GLN A 54 -3.170 -7.150 2.384 1.00 0.00 N ATOM 735 CA GLN A 54 -3.576 -7.029 0.988 1.00 0.00 C ATOM 736 C GLN A 54 -2.386 -7.132 0.001 1.00 0.00 C ATOM 737 O GLN A 54 -2.619 -7.193 -1.202 1.00 0.00 O ATOM 738 CB GLN A 54 -4.325 -5.701 0.819 1.00 0.00 C ATOM 739 CG GLN A 54 -5.299 -5.637 -0.363 1.00 0.00 C ATOM 740 CD GLN A 54 -6.626 -6.395 -0.186 1.00 0.00 C ATOM 741 OE1 GLN A 54 -7.076 -6.688 0.924 1.00 0.00 O ATOM 742 NE2 GLN A 54 -7.319 -6.712 -1.269 1.00 0.00 N ATOM 0 H GLN A 54 -3.311 -6.300 2.931 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.229 -7.867 0.743 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -4.879 -5.498 1.735 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.592 -4.902 0.706 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.526 -4.590 -0.565 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -4.794 -6.030 -1.246 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -6.958 -6.475 -2.193 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -8.214 -7.193 -1.179 1.00 0.00 H new ATOM 751 N ALA A 55 -1.131 -7.168 0.452 1.00 0.00 N ATOM 752 CA ALA A 55 0.064 -7.297 -0.381 1.00 0.00 C ATOM 753 C ALA A 55 0.898 -8.540 -0.032 1.00 0.00 C ATOM 754 O ALA A 55 1.983 -8.698 -0.584 1.00 0.00 O ATOM 755 CB ALA A 55 0.938 -6.040 -0.234 1.00 0.00 C ATOM 0 H ALA A 55 -0.912 -7.106 1.446 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.275 -7.409 -1.411 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.827 -6.140 -0.856 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.371 -5.164 -0.549 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.236 -5.924 0.808 1.00 0.00 H new ATOM 761 N PHE A 56 0.443 -9.386 0.897 1.00 0.00 N ATOM 762 CA PHE A 56 1.116 -10.562 1.449 1.00 0.00 C ATOM 763 C PHE A 56 0.389 -11.827 0.995 1.00 0.00 C ATOM 764 O PHE A 56 0.993 -12.799 0.541 1.00 0.00 O ATOM 765 CB PHE A 56 1.053 -10.534 2.989 1.00 0.00 C ATOM 766 CG PHE A 56 1.642 -11.783 3.646 1.00 0.00 C ATOM 767 CD1 PHE A 56 2.851 -12.352 3.190 1.00 0.00 C ATOM 768 CD2 PHE A 56 0.935 -12.430 4.678 1.00 0.00 C ATOM 769 CE1 PHE A 56 3.363 -13.518 3.789 1.00 0.00 C ATOM 770 CE2 PHE A 56 1.456 -13.584 5.291 1.00 0.00 C ATOM 771 CZ PHE A 56 2.675 -14.128 4.851 1.00 0.00 C ATOM 0 H PHE A 56 -0.478 -9.254 1.314 1.00 0.00 H new ATOM 0 HA PHE A 56 2.150 -10.556 1.105 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.588 -9.656 3.351 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.014 -10.425 3.300 1.00 0.00 H new ATOM 0 HD1 PHE A 56 3.387 -11.889 2.375 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.017 -12.036 5.002 1.00 0.00 H new ATOM 0 HE1 PHE A 56 4.288 -13.945 3.431 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.918 -14.053 6.102 1.00 0.00 H new ATOM 0 HZ PHE A 56 3.080 -15.009 5.326 1.00 0.00 H new ATOM 781 N GLY A 57 -0.926 -11.819 1.197 1.00 0.00 N ATOM 782 CA GLY A 57 -1.820 -12.946 0.975 1.00 0.00 C ATOM 783 C GLY A 57 -3.078 -12.518 0.236 1.00 0.00 C ATOM 784 O GLY A 57 -4.185 -12.788 0.705 1.00 0.00 O ATOM 0 H GLY A 57 -1.416 -10.990 1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.303 -13.715 0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.092 -13.391 1.932 1.00 0.00 H new ATOM 788 N ASN A 58 -2.918 -11.842 -0.900 1.00 0.00 N ATOM 789 CA ASN A 58 -3.984 -11.315 -1.741 1.00 0.00 C ATOM 790 C ASN A 58 -3.547 -11.383 -3.221 1.00 0.00 C ATOM 791 O ASN A 58 -3.633 -12.462 -3.810 1.00 0.00 O ATOM 792 CB ASN A 58 -4.289 -9.896 -1.250 1.00 0.00 C ATOM 793 CG ASN A 58 -5.269 -9.175 -2.161 1.00 0.00 C ATOM 794 OD1 ASN A 58 -6.411 -9.597 -2.318 1.00 0.00 O ATOM 795 ND2 ASN A 58 -4.834 -8.080 -2.760 1.00 0.00 N ATOM 0 H ASN A 58 -1.992 -11.638 -1.276 1.00 0.00 H new ATOM 0 HA ASN A 58 -4.901 -11.900 -1.673 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -4.699 -9.942 -0.241 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -3.362 -9.326 -1.192 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -5.454 -7.555 -3.377 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -3.878 -7.760 -2.605 1.00 0.00 H new ATOM 802 N SER A 59 -3.000 -10.306 -3.802 1.00 0.00 N ATOM 803 CA SER A 59 -2.726 -10.157 -5.232 1.00 0.00 C ATOM 804 C SER A 59 -1.244 -10.299 -5.586 1.00 0.00 C ATOM 805 O SER A 59 -0.900 -10.919 -6.599 1.00 0.00 O ATOM 806 CB SER A 59 -3.205 -8.767 -5.671 1.00 0.00 C ATOM 807 OG SER A 59 -4.593 -8.769 -5.937 1.00 0.00 O ATOM 0 H SER A 59 -2.727 -9.484 -3.264 1.00 0.00 H new ATOM 0 HA SER A 59 -3.254 -10.958 -5.749 1.00 0.00 H new ATOM 0 HB2 SER A 59 -2.982 -8.039 -4.891 1.00 0.00 H new ATOM 0 HB3 SER A 59 -2.661 -8.456 -6.563 1.00 0.00 H new ATOM 0 HG SER A 59 -4.935 -7.851 -5.899 1.00 0.00 H new ATOM 813 N CYS A 60 -0.357 -9.702 -4.786 1.00 0.00 N ATOM 814 CA CYS A 60 1.084 -9.861 -4.948 1.00 0.00 C ATOM 815 C CYS A 60 1.460 -11.314 -4.602 1.00 0.00 C ATOM 816 O CYS A 60 0.599 -12.080 -4.148 1.00 0.00 O ATOM 817 CB CYS A 60 1.783 -8.786 -4.098 1.00 0.00 C ATOM 818 SG CYS A 60 3.378 -8.237 -4.739 1.00 0.00 S ATOM 0 H CYS A 60 -0.621 -9.096 -4.009 1.00 0.00 H new ATOM 0 HA CYS A 60 1.418 -9.704 -5.974 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.123 -7.922 -4.015 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.926 -9.176 -3.090 1.00 0.00 H new ATOM 0 HG CYS A 60 4.334 -8.765 -4.034 1.00 0.00 H new ATOM 823 N LEU A 61 2.702 -11.745 -4.833 1.00 0.00 N ATOM 824 CA LEU A 61 3.155 -13.059 -4.393 1.00 0.00 C ATOM 825 C LEU A 61 3.972 -12.890 -3.126 1.00 0.00 C ATOM 826 O LEU A 61 3.529 -13.269 -2.041 1.00 0.00 O ATOM 827 CB LEU A 61 3.923 -13.735 -5.512 1.00 0.00 C ATOM 828 CG LEU A 61 4.600 -15.040 -5.065 1.00 0.00 C ATOM 829 CD1 LEU A 61 3.676 -15.998 -4.304 1.00 0.00 C ATOM 830 CD2 LEU A 61 5.030 -15.715 -6.352 1.00 0.00 C ATOM 0 H LEU A 61 3.410 -11.199 -5.324 1.00 0.00 H new ATOM 0 HA LEU A 61 2.312 -13.709 -4.158 1.00 0.00 H new ATOM 0 HB2 LEU A 61 3.243 -13.948 -6.337 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.680 -13.050 -5.892 1.00 0.00 H new ATOM 0 HG LEU A 61 5.412 -14.804 -4.377 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.231 -16.894 -4.025 1.00 0.00 H new ATOM 0 HD12 LEU A 61 3.303 -15.507 -3.405 1.00 0.00 H new ATOM 0 HD13 LEU A 61 2.836 -16.275 -4.940 1.00 0.00 H new ATOM 0 HD21 LEU A 61 5.524 -16.658 -6.120 1.00 0.00 H new ATOM 0 HD22 LEU A 61 4.155 -15.907 -6.972 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.721 -15.066 -6.890 1.00 0.00 H new ATOM 842 N ASN A 62 5.125 -12.251 -3.260 1.00 0.00 N ATOM 843 CA ASN A 62 5.965 -11.866 -2.147 1.00 0.00 C ATOM 844 C ASN A 62 5.688 -10.393 -1.931 1.00 0.00 C ATOM 845 O ASN A 62 5.901 -9.591 -2.845 1.00 0.00 O ATOM 846 CB ASN A 62 7.446 -12.117 -2.457 1.00 0.00 C ATOM 847 CG ASN A 62 7.694 -13.567 -2.838 1.00 0.00 C ATOM 848 OD1 ASN A 62 7.110 -14.488 -2.283 1.00 0.00 O ATOM 849 ND2 ASN A 62 8.521 -13.811 -3.840 1.00 0.00 N ATOM 0 H ASN A 62 5.506 -11.982 -4.167 1.00 0.00 H new ATOM 0 HA ASN A 62 5.747 -12.451 -1.254 1.00 0.00 H new ATOM 0 HB2 ASN A 62 7.765 -11.466 -3.271 1.00 0.00 H new ATOM 0 HB3 ASN A 62 8.050 -11.859 -1.587 1.00 0.00 H new ATOM 0 HD21 ASN A 62 8.674 -14.770 -4.153 1.00 0.00 H new ATOM 0 HD22 ASN A 62 9.006 -13.041 -4.300 1.00 0.00 H new ATOM 856 N TRP A 63 5.196 -10.048 -0.741 1.00 0.00 N ATOM 857 CA TRP A 63 5.370 -8.700 -0.226 1.00 0.00 C ATOM 858 C TRP A 63 6.863 -8.374 -0.272 1.00 0.00 C ATOM 859 O TRP A 63 7.689 -9.292 -0.091 1.00 0.00 O ATOM 860 CB TRP A 63 4.808 -8.591 1.202 1.00 0.00 C ATOM 861 CG TRP A 63 5.214 -9.594 2.253 1.00 0.00 C ATOM 862 CD1 TRP A 63 6.045 -10.660 2.145 1.00 0.00 C ATOM 863 CD2 TRP A 63 4.758 -9.615 3.635 1.00 0.00 C ATOM 864 NE1 TRP A 63 6.114 -11.327 3.351 1.00 0.00 N ATOM 865 CE2 TRP A 63 5.321 -10.736 4.303 1.00 0.00 C ATOM 866 CE3 TRP A 63 3.881 -8.805 4.370 1.00 0.00 C ATOM 867 CZ2 TRP A 63 5.016 -11.045 5.637 1.00 0.00 C ATOM 868 CZ3 TRP A 63 3.602 -9.072 5.725 1.00 0.00 C ATOM 869 CH2 TRP A 63 4.163 -10.195 6.357 1.00 0.00 C ATOM 0 H TRP A 63 4.681 -10.678 -0.126 1.00 0.00 H new ATOM 0 HA TRP A 63 4.821 -7.981 -0.834 1.00 0.00 H new ATOM 0 HB2 TRP A 63 5.071 -7.603 1.579 1.00 0.00 H new ATOM 0 HB3 TRP A 63 3.721 -8.624 1.126 1.00 0.00 H new ATOM 0 HD1 TRP A 63 6.575 -10.945 1.248 1.00 0.00 H new ATOM 0 HE1 TRP A 63 6.684 -12.157 3.515 1.00 0.00 H new ATOM 0 HE3 TRP A 63 3.410 -7.961 3.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 5.432 -11.926 6.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 2.954 -8.410 6.281 1.00 0.00 H new ATOM 0 HH2 TRP A 63 3.938 -10.403 7.393 1.00 0.00 H new TER 880 TRP A 63