USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 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 15 GLN : amide:sc= 0.129 X(o=0.26,f=0) USER MOD Set 1.2: A 19 TYR OH : rot 169:sc= 0.132 USER MOD Single : A 1 GLY N :NH3+ 139:sc= 0.0664 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 8 THR OG1 : rot -91:sc= 1.28 USER MOD Single : A 9 SER OG : rot -52:sc= 0.786 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc=-0.00751 X(o=-0.0075,f=-0.16) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : B 33 ASN : amide:sc= -0.131 K(o=-0.13,f=-2!) USER MOD Single : B 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 35 HIS : no HE2:sc= -0.189 X(o=-0.19,f=-0.61) USER MOD Single : B 39 SER OG : rot 180:sc= 0 USER MOD Single : B 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 46 TYR OH : rot 180:sc= 0 USER MOD Single : B 52 GLN : amide:sc= -0.0932 K(o=-0.093,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.282 0.041 -1.658 1.00 25.00 N ATOM 2 CA GLY A 1 2.552 0.091 -0.833 1.00 25.00 C ATOM 3 C GLY A 1 3.558 -1.055 -1.010 1.00 25.00 C ATOM 4 O GLY A 1 3.233 -2.186 -1.378 1.00 25.00 O ATOM 0 H1 GLY A 1 0.475 0.336 -1.072 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.371 0.682 -2.472 1.00 25.00 H new ATOM 0 H3 GLY A 1 1.126 -0.930 -1.997 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.064 1.026 -1.060 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.268 0.130 0.219 1.00 25.00 H new ATOM 9 N ILE A 2 4.865 -0.813 -0.688 1.00 25.00 N ATOM 10 CA ILE A 2 5.922 -1.820 -0.861 1.00 25.00 C ATOM 11 C ILE A 2 5.598 -3.239 -0.332 1.00 25.00 C ATOM 12 O ILE A 2 5.868 -4.243 -1.009 1.00 25.00 O ATOM 13 CB ILE A 2 7.268 -1.321 -0.215 1.00 25.00 C ATOM 14 CG1 ILE A 2 8.364 -2.416 -0.359 1.00 25.00 C ATOM 15 CG2 ILE A 2 7.084 -0.894 1.286 1.00 25.00 C ATOM 16 CD1 ILE A 2 9.710 -1.977 0.265 1.00 25.00 C ATOM 0 H ILE A 2 5.196 0.074 -0.309 1.00 25.00 H new ATOM 0 HA ILE A 2 6.013 -1.927 -1.942 1.00 25.00 H new ATOM 0 HB ILE A 2 7.587 -0.429 -0.754 1.00 25.00 H new ATOM 0 HG12 ILE A 2 8.024 -3.334 0.121 1.00 25.00 H new ATOM 0 HG13 ILE A 2 8.511 -2.644 -1.415 1.00 25.00 H new ATOM 0 HG21 ILE A 2 8.039 -0.557 1.688 1.00 25.00 H new ATOM 0 HG22 ILE A 2 6.358 -0.083 1.347 1.00 25.00 H new ATOM 0 HG23 ILE A 2 6.726 -1.745 1.865 1.00 25.00 H new ATOM 0 HD11 ILE A 2 10.445 -2.772 0.141 1.00 25.00 H new ATOM 0 HD12 ILE A 2 10.065 -1.074 -0.233 1.00 25.00 H new ATOM 0 HD13 ILE A 2 9.570 -1.775 1.327 1.00 25.00 H new ATOM 28 N VAL A 3 5.045 -3.347 0.861 1.00 25.00 N ATOM 29 CA VAL A 3 4.818 -4.659 1.430 1.00 25.00 C ATOM 30 C VAL A 3 3.764 -5.417 0.638 1.00 25.00 C ATOM 31 O VAL A 3 3.947 -6.580 0.302 1.00 25.00 O ATOM 32 CB VAL A 3 4.406 -4.574 2.935 1.00 25.00 C ATOM 33 CG1 VAL A 3 4.369 -6.003 3.584 1.00 25.00 C ATOM 34 CG2 VAL A 3 5.404 -3.693 3.700 1.00 25.00 C ATOM 0 H VAL A 3 4.751 -2.562 1.442 1.00 25.00 H new ATOM 0 HA VAL A 3 5.761 -5.203 1.372 1.00 25.00 H new ATOM 0 HB VAL A 3 3.409 -4.136 2.993 1.00 25.00 H new ATOM 0 HG11 VAL A 3 4.080 -5.919 4.632 1.00 25.00 H new ATOM 0 HG12 VAL A 3 3.645 -6.624 3.056 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.356 -6.459 3.515 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.111 -3.638 4.748 1.00 25.00 H new ATOM 0 HG22 VAL A 3 6.402 -4.124 3.624 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.408 -2.691 3.271 1.00 25.00 H new ATOM 44 N GLU A 4 2.629 -4.798 0.387 1.00 25.00 N ATOM 45 CA GLU A 4 1.551 -5.522 -0.241 1.00 25.00 C ATOM 46 C GLU A 4 1.916 -5.823 -1.684 1.00 25.00 C ATOM 47 O GLU A 4 1.584 -6.837 -2.212 1.00 25.00 O ATOM 48 CB GLU A 4 0.221 -4.725 -0.144 1.00 25.00 C ATOM 49 CG GLU A 4 0.091 -3.431 -0.894 1.00 25.00 C ATOM 50 CD GLU A 4 -0.226 -3.618 -2.332 1.00 25.00 C ATOM 51 OE1 GLU A 4 -0.767 -4.582 -2.760 1.00 25.00 O ATOM 52 OE2 GLU A 4 0.189 -2.689 -3.069 1.00 25.00 O ATOM 0 H GLU A 4 2.434 -3.820 0.603 1.00 25.00 H new ATOM 0 HA GLU A 4 1.399 -6.466 0.282 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.581 -5.382 -0.480 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.040 -4.514 0.910 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -0.690 -2.828 -0.432 1.00 25.00 H new ATOM 0 HG3 GLU A 4 1.022 -2.871 -0.804 1.00 25.00 H new ATOM 60 N GLN A 5 2.668 -4.952 -2.335 1.00 25.00 N ATOM 61 CA GLN A 5 3.083 -5.231 -3.695 1.00 25.00 C ATOM 62 C GLN A 5 4.029 -6.423 -3.739 1.00 25.00 C ATOM 63 O GLN A 5 3.849 -7.331 -4.509 1.00 25.00 O ATOM 64 CB GLN A 5 3.719 -3.953 -4.293 1.00 25.00 C ATOM 65 CG GLN A 5 3.838 -3.957 -5.792 1.00 25.00 C ATOM 66 CD GLN A 5 4.295 -2.667 -6.338 1.00 25.00 C ATOM 67 OE1 GLN A 5 5.082 -1.953 -5.686 1.00 25.00 O ATOM 68 NE2 GLN A 5 3.794 -2.295 -7.516 1.00 25.00 N ATOM 0 H GLN A 5 2.997 -4.065 -1.953 1.00 25.00 H new ATOM 0 HA GLN A 5 2.219 -5.504 -4.301 1.00 25.00 H new ATOM 0 HB2 GLN A 5 3.124 -3.091 -3.991 1.00 25.00 H new ATOM 0 HB3 GLN A 5 4.712 -3.821 -3.863 1.00 25.00 H new ATOM 0 HG2 GLN A 5 4.534 -4.740 -6.093 1.00 25.00 H new ATOM 0 HG3 GLN A 5 2.870 -4.207 -6.227 1.00 25.00 H new ATOM 0 HE21 GLN A 5 3.153 -2.912 -8.015 1.00 25.00 H new ATOM 0 HE22 GLN A 5 4.052 -1.394 -7.918 1.00 25.00 H new ATOM 77 N CYS A 6 5.004 -6.486 -2.841 1.00 25.00 N ATOM 78 CA CYS A 6 5.936 -7.635 -2.824 1.00 25.00 C ATOM 79 C CYS A 6 5.190 -8.923 -2.445 1.00 25.00 C ATOM 80 O CYS A 6 5.562 -10.023 -2.846 1.00 25.00 O ATOM 81 CB CYS A 6 7.102 -7.429 -1.819 1.00 25.00 C ATOM 82 SG CYS A 6 8.551 -8.482 -2.272 1.00 25.00 S ATOM 0 H CYS A 6 5.178 -5.780 -2.126 1.00 25.00 H new ATOM 0 HA CYS A 6 6.351 -7.715 -3.829 1.00 25.00 H new ATOM 0 HB2 CYS A 6 7.398 -6.380 -1.808 1.00 25.00 H new ATOM 0 HB3 CYS A 6 6.768 -7.676 -0.811 1.00 25.00 H new ATOM 87 N CYS A 7 4.166 -8.812 -1.596 1.00 25.00 N ATOM 88 CA CYS A 7 3.389 -9.947 -1.177 1.00 25.00 C ATOM 89 C CYS A 7 2.460 -10.460 -2.306 1.00 25.00 C ATOM 90 O CYS A 7 2.246 -11.665 -2.420 1.00 25.00 O ATOM 91 CB CYS A 7 2.583 -9.540 0.087 1.00 25.00 C ATOM 92 SG CYS A 7 1.785 -10.955 0.937 1.00 25.00 S ATOM 0 H CYS A 7 3.864 -7.927 -1.188 1.00 25.00 H new ATOM 0 HA CYS A 7 4.055 -10.777 -0.939 1.00 25.00 H new ATOM 0 HB2 CYS A 7 3.250 -9.036 0.786 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.817 -8.819 -0.198 1.00 25.00 H new ATOM 97 N THR A 8 1.967 -9.563 -3.155 1.00 25.00 N ATOM 98 CA THR A 8 1.037 -9.927 -4.245 1.00 25.00 C ATOM 99 C THR A 8 1.706 -10.248 -5.577 1.00 25.00 C ATOM 100 O THR A 8 1.205 -11.027 -6.382 1.00 25.00 O ATOM 101 CB THR A 8 -0.003 -8.802 -4.458 1.00 25.00 C ATOM 102 OG1 THR A 8 0.731 -7.573 -4.641 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.932 -8.625 -3.269 1.00 25.00 C ATOM 0 H THR A 8 2.192 -8.569 -3.117 1.00 25.00 H new ATOM 0 HA THR A 8 0.559 -10.849 -3.914 1.00 25.00 H new ATOM 0 HB THR A 8 -0.620 -9.063 -5.318 1.00 25.00 H new ATOM 0 HG1 THR A 8 0.859 -7.136 -3.773 1.00 25.00 H new ATOM 0 HG21 THR A 8 -1.639 -7.822 -3.476 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.477 -9.552 -3.092 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.347 -8.373 -2.384 1.00 25.00 H new ATOM 111 N SER A 9 2.916 -9.653 -5.836 1.00 25.00 N ATOM 112 CA SER A 9 3.652 -9.882 -7.082 1.00 25.00 C ATOM 113 C SER A 9 5.010 -10.461 -6.744 1.00 25.00 C ATOM 114 O SER A 9 5.443 -10.392 -5.599 1.00 25.00 O ATOM 115 CB SER A 9 3.764 -8.613 -7.897 1.00 25.00 C ATOM 116 OG SER A 9 4.656 -7.716 -7.257 1.00 25.00 O ATOM 0 H SER A 9 3.382 -9.018 -5.188 1.00 25.00 H new ATOM 0 HA SER A 9 3.108 -10.594 -7.703 1.00 25.00 H new ATOM 0 HB2 SER A 9 4.121 -8.843 -8.901 1.00 25.00 H new ATOM 0 HB3 SER A 9 2.783 -8.151 -8.006 1.00 25.00 H new ATOM 0 HG SER A 9 4.388 -7.599 -6.322 1.00 25.00 H new ATOM 122 N ILE A 10 5.636 -11.126 -7.686 1.00 25.00 N ATOM 123 CA ILE A 10 6.924 -11.745 -7.401 1.00 25.00 C ATOM 124 C ILE A 10 7.974 -10.664 -7.342 1.00 25.00 C ATOM 125 O ILE A 10 8.113 -9.857 -8.244 1.00 25.00 O ATOM 126 CB ILE A 10 7.264 -12.810 -8.490 1.00 25.00 C ATOM 127 CG1 ILE A 10 6.313 -14.022 -8.355 1.00 25.00 C ATOM 128 CG2 ILE A 10 8.729 -13.242 -8.351 1.00 25.00 C ATOM 129 CD1 ILE A 10 6.569 -14.936 -7.077 1.00 25.00 C ATOM 0 H ILE A 10 5.291 -11.255 -8.637 1.00 25.00 H new ATOM 0 HA ILE A 10 6.890 -12.261 -6.441 1.00 25.00 H new ATOM 0 HB ILE A 10 7.126 -12.377 -9.481 1.00 25.00 H new ATOM 0 HG12 ILE A 10 5.286 -13.658 -8.323 1.00 25.00 H new ATOM 0 HG13 ILE A 10 6.405 -14.639 -9.249 1.00 25.00 H new ATOM 0 HG21 ILE A 10 8.963 -13.986 -9.113 1.00 25.00 H new ATOM 0 HG22 ILE A 10 9.378 -12.375 -8.479 1.00 25.00 H new ATOM 0 HG23 ILE A 10 8.889 -13.673 -7.363 1.00 25.00 H new ATOM 0 HD11 ILE A 10 5.854 -15.759 -7.069 1.00 25.00 H new ATOM 0 HD12 ILE A 10 7.582 -15.336 -7.113 1.00 25.00 H new ATOM 0 HD13 ILE A 10 6.446 -14.340 -6.173 1.00 25.00 H new ATOM 141 N CYS A 11 8.720 -10.636 -6.260 1.00 25.00 N ATOM 142 CA CYS A 11 9.778 -9.632 -6.142 1.00 25.00 C ATOM 143 C CYS A 11 11.040 -10.159 -6.821 1.00 25.00 C ATOM 144 O CYS A 11 11.259 -11.372 -6.982 1.00 25.00 O ATOM 145 CB CYS A 11 10.100 -9.319 -4.692 1.00 25.00 C ATOM 146 SG CYS A 11 9.258 -7.813 -4.077 1.00 25.00 S ATOM 0 H CYS A 11 8.627 -11.271 -5.467 1.00 25.00 H new ATOM 0 HA CYS A 11 9.428 -8.717 -6.619 1.00 25.00 H new ATOM 0 HB2 CYS A 11 9.813 -10.168 -4.071 1.00 25.00 H new ATOM 0 HB3 CYS A 11 11.178 -9.195 -4.584 1.00 25.00 H new ATOM 151 N SER A 12 11.926 -9.234 -7.137 1.00 25.00 N ATOM 152 CA SER A 12 13.190 -9.582 -7.754 1.00 25.00 C ATOM 153 C SER A 12 14.207 -8.782 -7.010 1.00 25.00 C ATOM 154 O SER A 12 13.870 -7.688 -6.549 1.00 25.00 O ATOM 155 CB SER A 12 13.171 -9.247 -9.230 1.00 25.00 C ATOM 156 OG SER A 12 11.996 -9.728 -9.881 1.00 25.00 O ATOM 0 H SER A 12 11.793 -8.236 -6.976 1.00 25.00 H new ATOM 0 HA SER A 12 13.408 -10.649 -7.700 1.00 25.00 H new ATOM 0 HB2 SER A 12 13.236 -8.166 -9.356 1.00 25.00 H new ATOM 0 HB3 SER A 12 14.051 -9.677 -9.709 1.00 25.00 H new ATOM 0 HG SER A 12 12.026 -9.487 -10.831 1.00 25.00 H new ATOM 162 N LEU A 13 15.429 -9.298 -6.878 1.00 25.00 N ATOM 163 CA LEU A 13 16.483 -8.585 -6.184 1.00 25.00 C ATOM 164 C LEU A 13 16.748 -7.229 -6.832 1.00 25.00 C ATOM 165 O LEU A 13 17.027 -6.250 -6.118 1.00 25.00 O ATOM 166 CB LEU A 13 17.802 -9.355 -6.267 1.00 25.00 C ATOM 167 CG LEU A 13 19.017 -8.755 -5.530 1.00 25.00 C ATOM 168 CD1 LEU A 13 18.718 -8.542 -4.000 1.00 25.00 C ATOM 169 CD2 LEU A 13 20.155 -9.704 -5.712 1.00 25.00 C ATOM 0 H LEU A 13 15.706 -10.208 -7.245 1.00 25.00 H new ATOM 0 HA LEU A 13 16.150 -8.470 -5.152 1.00 25.00 H new ATOM 0 HB2 LEU A 13 17.632 -10.359 -5.877 1.00 25.00 H new ATOM 0 HB3 LEU A 13 18.065 -9.462 -7.319 1.00 25.00 H new ATOM 0 HG LEU A 13 19.255 -7.774 -5.941 1.00 25.00 H new ATOM 0 HD11 LEU A 13 19.596 -8.118 -3.513 1.00 25.00 H new ATOM 0 HD12 LEU A 13 17.875 -7.860 -3.885 1.00 25.00 H new ATOM 0 HD13 LEU A 13 18.475 -9.500 -3.540 1.00 25.00 H new ATOM 0 HD21 LEU A 13 21.038 -9.315 -5.204 1.00 25.00 H new ATOM 0 HD22 LEU A 13 19.891 -10.674 -5.290 1.00 25.00 H new ATOM 0 HD23 LEU A 13 20.368 -9.817 -6.775 1.00 25.00 H new ATOM 181 N TYR A 14 16.687 -7.184 -8.146 1.00 25.00 N ATOM 182 CA TYR A 14 16.883 -5.948 -8.898 1.00 25.00 C ATOM 183 C TYR A 14 16.022 -4.822 -8.386 1.00 25.00 C ATOM 184 O TYR A 14 16.550 -3.707 -8.179 1.00 25.00 O ATOM 185 CB TYR A 14 16.612 -6.226 -10.379 1.00 25.00 C ATOM 186 CG TYR A 14 17.084 -5.101 -11.304 1.00 25.00 C ATOM 187 CD1 TYR A 14 16.276 -4.022 -11.639 1.00 25.00 C ATOM 188 CD2 TYR A 14 18.414 -5.159 -11.820 1.00 25.00 C ATOM 189 CE1 TYR A 14 16.741 -2.970 -12.445 1.00 25.00 C ATOM 190 CE2 TYR A 14 18.885 -4.103 -12.699 1.00 25.00 C ATOM 191 CZ TYR A 14 18.066 -3.018 -12.983 1.00 25.00 C ATOM 192 OH TYR A 14 18.562 -1.979 -13.756 1.00 25.00 O ATOM 0 H TYR A 14 16.500 -8.000 -8.729 1.00 25.00 H new ATOM 0 HA TYR A 14 17.914 -5.620 -8.767 1.00 25.00 H new ATOM 0 HB2 TYR A 14 17.109 -7.153 -10.664 1.00 25.00 H new ATOM 0 HB3 TYR A 14 15.543 -6.380 -10.523 1.00 25.00 H new ATOM 0 HD1 TYR A 14 15.262 -3.991 -11.269 1.00 25.00 H new ATOM 0 HD2 TYR A 14 19.064 -5.981 -11.559 1.00 25.00 H new ATOM 0 HE1 TYR A 14 16.100 -2.127 -12.658 1.00 25.00 H new ATOM 0 HE2 TYR A 14 19.873 -4.162 -13.132 1.00 25.00 H new ATOM 0 HH TYR A 14 19.479 -2.186 -14.033 1.00 25.00 H new ATOM 202 N GLN A 15 14.761 -5.096 -8.098 1.00 25.00 N ATOM 203 CA GLN A 15 13.914 -4.053 -7.524 1.00 25.00 C ATOM 204 C GLN A 15 14.177 -3.903 -6.016 1.00 25.00 C ATOM 205 O GLN A 15 14.139 -2.794 -5.494 1.00 25.00 O ATOM 206 CB GLN A 15 12.441 -4.386 -7.729 1.00 25.00 C ATOM 207 CG GLN A 15 11.474 -3.130 -7.534 1.00 25.00 C ATOM 208 CD GLN A 15 10.014 -3.491 -7.728 1.00 25.00 C ATOM 209 OE1 GLN A 15 9.240 -3.550 -6.795 1.00 25.00 O ATOM 210 NE2 GLN A 15 9.626 -3.707 -8.960 1.00 25.00 N ATOM 0 H GLN A 15 14.308 -5.998 -8.244 1.00 25.00 H new ATOM 0 HA GLN A 15 14.156 -3.119 -8.031 1.00 25.00 H new ATOM 0 HB2 GLN A 15 12.303 -4.789 -8.732 1.00 25.00 H new ATOM 0 HB3 GLN A 15 12.152 -5.170 -7.029 1.00 25.00 H new ATOM 0 HG2 GLN A 15 11.614 -2.718 -6.535 1.00 25.00 H new ATOM 0 HG3 GLN A 15 11.750 -2.349 -8.242 1.00 25.00 H new ATOM 0 HE21 GLN A 15 10.299 -3.650 -9.724 1.00 25.00 H new ATOM 0 HE22 GLN A 15 8.650 -3.932 -9.155 1.00 25.00 H new ATOM 219 N LEU A 16 14.428 -5.006 -5.368 1.00 25.00 N ATOM 220 CA LEU A 16 14.624 -4.967 -3.911 1.00 25.00 C ATOM 221 C LEU A 16 15.756 -4.045 -3.466 1.00 25.00 C ATOM 222 O LEU A 16 15.646 -3.335 -2.482 1.00 25.00 O ATOM 223 CB LEU A 16 14.826 -6.380 -3.373 1.00 25.00 C ATOM 224 CG LEU A 16 14.179 -6.603 -1.996 1.00 25.00 C ATOM 225 CD1 LEU A 16 12.644 -6.571 -2.063 1.00 25.00 C ATOM 226 CD2 LEU A 16 14.629 -7.933 -1.423 1.00 25.00 C ATOM 0 H LEU A 16 14.504 -5.930 -5.794 1.00 25.00 H new ATOM 0 HA LEU A 16 13.716 -4.539 -3.486 1.00 25.00 H new ATOM 0 HB2 LEU A 16 14.410 -7.095 -4.083 1.00 25.00 H new ATOM 0 HB3 LEU A 16 15.894 -6.586 -3.303 1.00 25.00 H new ATOM 0 HG LEU A 16 14.502 -5.786 -1.351 1.00 25.00 H new ATOM 0 HD11 LEU A 16 12.233 -6.733 -1.067 1.00 25.00 H new ATOM 0 HD12 LEU A 16 12.316 -5.601 -2.437 1.00 25.00 H new ATOM 0 HD13 LEU A 16 12.293 -7.356 -2.733 1.00 25.00 H new ATOM 0 HD21 LEU A 16 14.167 -8.084 -0.448 1.00 25.00 H new ATOM 0 HD22 LEU A 16 14.331 -8.738 -2.095 1.00 25.00 H new ATOM 0 HD23 LEU A 16 15.714 -7.934 -1.315 1.00 25.00 H new ATOM 238 N GLU A 17 16.826 -4.073 -4.237 1.00 25.00 N ATOM 239 CA GLU A 17 17.979 -3.226 -4.008 1.00 25.00 C ATOM 240 C GLU A 17 17.641 -1.748 -4.075 1.00 25.00 C ATOM 241 O GLU A 17 18.359 -0.936 -3.494 1.00 25.00 O ATOM 242 CB GLU A 17 19.030 -3.528 -5.074 1.00 25.00 C ATOM 243 CG GLU A 17 19.851 -4.774 -4.843 1.00 25.00 C ATOM 244 CD GLU A 17 20.617 -5.195 -6.077 1.00 25.00 C ATOM 245 OE1 GLU A 17 20.131 -5.295 -7.171 1.00 25.00 O ATOM 246 OE2 GLU A 17 21.875 -5.415 -5.856 1.00 25.00 O ATOM 0 H GLU A 17 16.920 -4.688 -5.045 1.00 25.00 H new ATOM 0 HA GLU A 17 18.347 -3.440 -3.005 1.00 25.00 H new ATOM 0 HB2 GLU A 17 18.529 -3.618 -6.038 1.00 25.00 H new ATOM 0 HB3 GLU A 17 19.706 -2.676 -5.144 1.00 25.00 H new ATOM 0 HG2 GLU A 17 20.551 -4.599 -4.026 1.00 25.00 H new ATOM 0 HG3 GLU A 17 19.194 -5.586 -4.531 1.00 25.00 H new ATOM 254 N ASN A 18 16.610 -1.382 -4.827 1.00 25.00 N ATOM 255 CA ASN A 18 16.308 0.012 -5.013 1.00 25.00 C ATOM 256 C ASN A 18 15.801 0.595 -3.712 1.00 25.00 C ATOM 257 O ASN A 18 15.934 1.794 -3.462 1.00 25.00 O ATOM 258 CB ASN A 18 15.260 0.214 -6.102 1.00 25.00 C ATOM 259 CG ASN A 18 14.841 1.677 -6.257 1.00 25.00 C ATOM 260 OD1 ASN A 18 13.965 2.181 -5.595 1.00 25.00 O ATOM 261 ND2 ASN A 18 15.425 2.352 -7.210 1.00 25.00 N ATOM 0 H ASN A 18 15.983 -2.028 -5.307 1.00 25.00 H new ATOM 0 HA ASN A 18 17.222 0.520 -5.322 1.00 25.00 H new ATOM 0 HB2 ASN A 18 15.654 -0.149 -7.051 1.00 25.00 H new ATOM 0 HB3 ASN A 18 14.381 -0.388 -5.871 1.00 25.00 H new ATOM 0 HD21 ASN A 18 15.143 3.313 -7.401 1.00 25.00 H new ATOM 0 HD22 ASN A 18 16.164 1.918 -7.764 1.00 25.00 H new ATOM 268 N TYR A 19 15.253 -0.286 -2.870 1.00 25.00 N ATOM 269 CA TYR A 19 14.655 0.104 -1.614 1.00 25.00 C ATOM 270 C TYR A 19 15.728 0.250 -0.542 1.00 25.00 C ATOM 271 O TYR A 19 15.447 0.669 0.568 1.00 25.00 O ATOM 272 CB TYR A 19 13.600 -0.942 -1.159 1.00 25.00 C ATOM 273 CG TYR A 19 12.377 -1.055 -2.065 1.00 25.00 C ATOM 274 CD1 TYR A 19 11.319 -0.091 -2.001 1.00 25.00 C ATOM 275 CD2 TYR A 19 12.248 -2.117 -2.963 1.00 25.00 C ATOM 276 CE1 TYR A 19 10.185 -0.214 -2.829 1.00 25.00 C ATOM 277 CE2 TYR A 19 11.079 -2.257 -3.787 1.00 25.00 C ATOM 278 CZ TYR A 19 10.079 -1.289 -3.709 1.00 25.00 C ATOM 279 OH TYR A 19 8.979 -1.351 -4.517 1.00 25.00 O ATOM 0 H TYR A 19 15.217 -1.289 -3.051 1.00 25.00 H new ATOM 0 HA TYR A 19 14.158 1.063 -1.758 1.00 25.00 H new ATOM 0 HB2 TYR A 19 14.080 -1.918 -1.098 1.00 25.00 H new ATOM 0 HB3 TYR A 19 13.267 -0.687 -0.153 1.00 25.00 H new ATOM 0 HD1 TYR A 19 11.391 0.738 -1.312 1.00 25.00 H new ATOM 0 HD2 TYR A 19 13.041 -2.846 -3.039 1.00 25.00 H new ATOM 0 HE1 TYR A 19 9.399 0.525 -2.781 1.00 25.00 H new ATOM 0 HE2 TYR A 19 10.977 -3.099 -4.456 1.00 25.00 H new ATOM 0 HH TYR A 19 9.113 -2.042 -5.199 1.00 25.00 H new ATOM 289 N CYS A 20 16.940 -0.164 -0.925 1.00 25.00 N ATOM 290 CA CYS A 20 18.127 -0.148 -0.060 1.00 25.00 C ATOM 291 C CYS A 20 19.149 0.800 -0.668 1.00 25.00 C ATOM 292 O CYS A 20 20.333 0.884 -0.266 1.00 25.00 O ATOM 293 CB CYS A 20 18.704 -1.580 0.059 1.00 25.00 C ATOM 294 SG CYS A 20 17.844 -2.653 1.255 1.00 25.00 S ATOM 0 H CYS A 20 17.128 -0.526 -1.860 1.00 25.00 H new ATOM 0 HA CYS A 20 17.867 0.195 0.941 1.00 25.00 H new ATOM 0 HB2 CYS A 20 18.670 -2.053 -0.922 1.00 25.00 H new ATOM 0 HB3 CYS A 20 19.754 -1.511 0.343 1.00 25.00 H new ATOM 299 N ASN A 21 18.717 1.564 -1.660 1.00 25.00 N ATOM 300 CA ASN A 21 19.606 2.470 -2.414 1.00 25.00 C ATOM 301 C ASN A 21 19.990 3.673 -1.620 1.00 25.00 C ATOM 302 O ASN A 21 19.220 4.487 -1.191 1.00 25.00 O ATOM 303 CB ASN A 21 18.969 2.909 -3.731 1.00 25.00 C ATOM 304 CG ASN A 21 19.883 3.759 -4.527 1.00 25.00 C ATOM 305 OD1 ASN A 21 21.086 3.663 -4.537 1.00 25.00 O ATOM 306 ND2 ASN A 21 19.274 4.654 -5.286 1.00 25.00 N ATOM 307 OXT ASN A 21 21.245 3.770 -1.429 1.00 25.00 O ATOM 0 H ASN A 21 17.746 1.582 -1.973 1.00 25.00 H new ATOM 0 HA ASN A 21 20.510 1.900 -2.629 1.00 25.00 H new ATOM 0 HB2 ASN A 21 18.692 2.029 -4.312 1.00 25.00 H new ATOM 0 HB3 ASN A 21 18.050 3.457 -3.525 1.00 25.00 H new ATOM 0 HD21 ASN A 21 19.821 5.271 -5.887 1.00 25.00 H new ATOM 0 HD22 ASN A 21 18.257 4.728 -5.271 1.00 25.00 H new ATOM 316 N PHE B 31 19.885 -15.260 -5.976 1.00 25.00 N ATOM 317 CA PHE B 31 18.554 -14.902 -5.435 1.00 25.00 C ATOM 318 C PHE B 31 17.476 -15.897 -5.743 1.00 25.00 C ATOM 319 O PHE B 31 17.539 -16.527 -6.761 1.00 25.00 O ATOM 320 CB PHE B 31 18.179 -13.466 -5.923 1.00 25.00 C ATOM 321 CG PHE B 31 17.008 -12.834 -5.191 1.00 25.00 C ATOM 322 CD1 PHE B 31 17.309 -12.116 -4.002 1.00 25.00 C ATOM 323 CD2 PHE B 31 15.680 -12.891 -5.656 1.00 25.00 C ATOM 324 CE1 PHE B 31 16.306 -11.522 -3.245 1.00 25.00 C ATOM 325 CE2 PHE B 31 14.659 -12.215 -4.942 1.00 25.00 C ATOM 326 CZ PHE B 31 14.973 -11.571 -3.726 1.00 25.00 C ATOM 0 HA PHE B 31 18.628 -14.919 -4.348 1.00 25.00 H new ATOM 0 HB2 PHE B 31 19.050 -12.820 -5.813 1.00 25.00 H new ATOM 0 HB3 PHE B 31 17.945 -13.508 -6.987 1.00 25.00 H new ATOM 0 HD1 PHE B 31 18.336 -12.030 -3.681 1.00 25.00 H new ATOM 0 HD2 PHE B 31 15.441 -13.446 -6.551 1.00 25.00 H new ATOM 0 HE1 PHE B 31 16.537 -11.033 -2.310 1.00 25.00 H new ATOM 0 HE2 PHE B 31 13.650 -12.193 -5.325 1.00 25.00 H new ATOM 0 HZ PHE B 31 14.184 -11.107 -3.152 1.00 25.00 H new ATOM 337 N VAL B 32 16.465 -16.043 -4.881 1.00 25.00 N ATOM 338 CA VAL B 32 15.348 -16.990 -5.104 1.00 25.00 C ATOM 339 C VAL B 32 14.027 -16.239 -5.082 1.00 25.00 C ATOM 340 O VAL B 32 13.899 -15.194 -4.378 1.00 25.00 O ATOM 341 CB VAL B 32 15.267 -18.107 -4.044 1.00 25.00 C ATOM 342 CG1 VAL B 32 16.471 -19.056 -4.153 1.00 25.00 C ATOM 343 CG2 VAL B 32 15.211 -17.556 -2.585 1.00 25.00 C ATOM 0 H VAL B 32 16.390 -15.515 -4.011 1.00 25.00 H new ATOM 0 HA VAL B 32 15.538 -17.454 -6.072 1.00 25.00 H new ATOM 0 HB VAL B 32 14.339 -18.641 -4.249 1.00 25.00 H new ATOM 0 HG11 VAL B 32 16.390 -19.835 -3.395 1.00 25.00 H new ATOM 0 HG12 VAL B 32 16.486 -19.513 -5.142 1.00 25.00 H new ATOM 0 HG13 VAL B 32 17.392 -18.494 -3.999 1.00 25.00 H new ATOM 0 HG21 VAL B 32 15.155 -18.388 -1.884 1.00 25.00 H new ATOM 0 HG22 VAL B 32 16.108 -16.971 -2.382 1.00 25.00 H new ATOM 0 HG23 VAL B 32 14.331 -16.923 -2.468 1.00 25.00 H new ATOM 353 N ASN B 33 13.043 -16.682 -5.880 1.00 25.00 N ATOM 354 CA ASN B 33 11.800 -15.945 -5.981 1.00 25.00 C ATOM 355 C ASN B 33 10.782 -16.430 -4.969 1.00 25.00 C ATOM 356 O ASN B 33 10.594 -17.666 -4.829 1.00 25.00 O ATOM 357 CB ASN B 33 11.218 -16.000 -7.412 1.00 25.00 C ATOM 358 CG ASN B 33 10.482 -17.317 -7.680 1.00 25.00 C ATOM 359 OD1 ASN B 33 9.237 -17.365 -7.680 1.00 25.00 O ATOM 360 ND2 ASN B 33 11.218 -18.339 -8.068 1.00 25.00 N ATOM 0 H ASN B 33 13.092 -17.528 -6.448 1.00 25.00 H new ATOM 0 HA ASN B 33 12.029 -14.904 -5.754 1.00 25.00 H new ATOM 0 HB2 ASN B 33 10.532 -15.165 -7.557 1.00 25.00 H new ATOM 0 HB3 ASN B 33 12.024 -15.881 -8.136 1.00 25.00 H new ATOM 0 HD21 ASN B 33 10.770 -19.201 -8.380 1.00 25.00 H new ATOM 0 HD22 ASN B 33 12.235 -18.268 -8.056 1.00 25.00 H new ATOM 367 N GLN B 34 10.093 -15.495 -4.330 1.00 25.00 N ATOM 368 CA GLN B 34 9.081 -15.811 -3.367 1.00 25.00 C ATOM 369 C GLN B 34 8.251 -14.530 -3.134 1.00 25.00 C ATOM 370 O GLN B 34 8.753 -13.424 -3.350 1.00 25.00 O ATOM 371 CB GLN B 34 9.754 -16.289 -2.034 1.00 25.00 C ATOM 372 CG GLN B 34 8.797 -16.978 -1.081 1.00 25.00 C ATOM 373 CD GLN B 34 9.481 -17.473 0.175 1.00 25.00 C ATOM 374 OE1 GLN B 34 10.009 -16.668 0.967 1.00 25.00 O ATOM 375 NE2 GLN B 34 9.516 -18.776 0.359 1.00 25.00 N ATOM 0 H GLN B 34 10.231 -14.495 -4.475 1.00 25.00 H new ATOM 0 HA GLN B 34 8.436 -16.615 -3.721 1.00 25.00 H new ATOM 0 HB2 GLN B 34 10.569 -16.972 -2.273 1.00 25.00 H new ATOM 0 HB3 GLN B 34 10.196 -15.429 -1.532 1.00 25.00 H new ATOM 0 HG2 GLN B 34 8.001 -16.285 -0.808 1.00 25.00 H new ATOM 0 HG3 GLN B 34 8.327 -17.819 -1.590 1.00 25.00 H new ATOM 0 HE21 GLN B 34 9.070 -19.398 -0.315 1.00 25.00 H new ATOM 0 HE22 GLN B 34 9.989 -19.163 1.176 1.00 25.00 H new ATOM 384 N HIS B 35 7.051 -14.681 -2.582 1.00 25.00 N ATOM 385 CA HIS B 35 6.182 -13.553 -2.178 1.00 25.00 C ATOM 386 C HIS B 35 6.535 -13.146 -0.747 1.00 25.00 C ATOM 387 O HIS B 35 6.315 -13.941 0.174 1.00 25.00 O ATOM 388 CB HIS B 35 4.707 -13.908 -2.291 1.00 25.00 C ATOM 389 CG HIS B 35 4.167 -13.962 -3.676 1.00 25.00 C ATOM 390 ND1 HIS B 35 4.190 -12.868 -4.533 1.00 25.00 N ATOM 391 CD2 HIS B 35 3.562 -14.950 -4.407 1.00 25.00 C ATOM 392 CE1 HIS B 35 3.639 -13.221 -5.697 1.00 25.00 C ATOM 393 NE2 HIS B 35 3.276 -14.461 -5.650 1.00 25.00 N ATOM 0 H HIS B 35 6.639 -15.595 -2.396 1.00 25.00 H new ATOM 0 HA HIS B 35 6.356 -12.716 -2.854 1.00 25.00 H new ATOM 0 HB2 HIS B 35 4.547 -14.877 -1.819 1.00 25.00 H new ATOM 0 HB3 HIS B 35 4.131 -13.178 -1.723 1.00 25.00 H new ATOM 0 HD1 HIS B 35 4.566 -11.947 -4.309 1.00 25.00 H new ATOM 0 HD2 HIS B 35 3.347 -15.949 -4.059 1.00 25.00 H new ATOM 0 HE1 HIS B 35 3.515 -12.569 -6.549 1.00 25.00 H new ATOM 402 N LEU B 36 7.175 -12.019 -0.550 1.00 25.00 N ATOM 403 CA LEU B 36 7.665 -11.649 0.746 1.00 25.00 C ATOM 404 C LEU B 36 6.646 -10.753 1.368 1.00 25.00 C ATOM 405 O LEU B 36 6.331 -9.700 0.833 1.00 25.00 O ATOM 406 CB LEU B 36 8.977 -10.915 0.700 1.00 25.00 C ATOM 407 CG LEU B 36 10.164 -11.707 0.119 1.00 25.00 C ATOM 408 CD1 LEU B 36 11.376 -10.761 -0.054 1.00 25.00 C ATOM 409 CD2 LEU B 36 10.586 -12.842 1.063 1.00 25.00 C ATOM 0 H LEU B 36 7.368 -11.338 -1.284 1.00 25.00 H new ATOM 0 HA LEU B 36 7.832 -12.563 1.316 1.00 25.00 H new ATOM 0 HB2 LEU B 36 8.845 -10.008 0.110 1.00 25.00 H new ATOM 0 HB3 LEU B 36 9.233 -10.602 1.712 1.00 25.00 H new ATOM 0 HG LEU B 36 9.851 -12.127 -0.837 1.00 25.00 H new ATOM 0 HD11 LEU B 36 12.217 -11.319 -0.465 1.00 25.00 H new ATOM 0 HD12 LEU B 36 11.111 -9.951 -0.734 1.00 25.00 H new ATOM 0 HD13 LEU B 36 11.655 -10.346 0.915 1.00 25.00 H new ATOM 0 HD21 LEU B 36 11.425 -13.384 0.628 1.00 25.00 H new ATOM 0 HD22 LEU B 36 10.883 -12.424 2.025 1.00 25.00 H new ATOM 0 HD23 LEU B 36 9.749 -13.525 1.208 1.00 25.00 H new ATOM 421 N CYS B 37 6.077 -11.240 2.457 1.00 25.00 N ATOM 422 CA CYS B 37 4.987 -10.571 3.140 1.00 25.00 C ATOM 423 C CYS B 37 5.289 -10.244 4.595 1.00 25.00 C ATOM 424 O CYS B 37 6.035 -10.940 5.286 1.00 25.00 O ATOM 425 CB CYS B 37 3.757 -11.512 3.150 1.00 25.00 C ATOM 426 SG CYS B 37 3.294 -12.178 1.497 1.00 25.00 S ATOM 0 H CYS B 37 6.361 -12.117 2.894 1.00 25.00 H new ATOM 0 HA CYS B 37 4.817 -9.638 2.603 1.00 25.00 H new ATOM 0 HB2 CYS B 37 3.959 -12.347 3.821 1.00 25.00 H new ATOM 0 HB3 CYS B 37 2.905 -10.971 3.562 1.00 25.00 H new ATOM 431 N GLY B 38 4.569 -9.258 5.088 1.00 25.00 N ATOM 432 CA GLY B 38 4.631 -8.931 6.512 1.00 25.00 C ATOM 433 C GLY B 38 6.003 -8.554 6.989 1.00 25.00 C ATOM 434 O GLY B 38 6.771 -7.922 6.227 1.00 25.00 O ATOM 0 H GLY B 38 3.940 -8.672 4.539 1.00 25.00 H new ATOM 0 HA2 GLY B 38 3.947 -8.107 6.716 1.00 25.00 H new ATOM 0 HA3 GLY B 38 4.279 -9.787 7.087 1.00 25.00 H new ATOM 438 N SER B 39 6.347 -9.021 8.209 1.00 25.00 N ATOM 439 CA SER B 39 7.676 -8.795 8.733 1.00 25.00 C ATOM 440 C SER B 39 8.756 -9.474 7.911 1.00 25.00 C ATOM 441 O SER B 39 9.867 -8.994 7.851 1.00 25.00 O ATOM 442 CB SER B 39 7.647 -9.297 10.196 1.00 25.00 C ATOM 443 OG SER B 39 8.875 -9.074 10.838 1.00 25.00 O ATOM 0 H SER B 39 5.725 -9.544 8.825 1.00 25.00 H new ATOM 0 HA SER B 39 7.934 -7.737 8.685 1.00 25.00 H new ATOM 0 HB2 SER B 39 6.852 -8.788 10.741 1.00 25.00 H new ATOM 0 HB3 SER B 39 7.414 -10.362 10.212 1.00 25.00 H new ATOM 0 HG SER B 39 8.826 -9.400 11.761 1.00 25.00 H new ATOM 449 N HIS B 40 8.417 -10.557 7.212 1.00 25.00 N ATOM 450 CA HIS B 40 9.409 -11.275 6.416 1.00 25.00 C ATOM 451 C HIS B 40 9.948 -10.406 5.303 1.00 25.00 C ATOM 452 O HIS B 40 11.108 -10.514 4.965 1.00 25.00 O ATOM 453 CB HIS B 40 8.799 -12.516 5.767 1.00 25.00 C ATOM 454 CG HIS B 40 8.287 -13.493 6.767 1.00 25.00 C ATOM 455 ND1 HIS B 40 7.160 -14.282 6.551 1.00 25.00 N ATOM 456 CD2 HIS B 40 8.716 -13.858 8.005 1.00 25.00 C ATOM 457 CE1 HIS B 40 6.934 -15.060 7.600 1.00 25.00 C ATOM 458 NE2 HIS B 40 7.878 -14.841 8.484 1.00 25.00 N ATOM 0 H HIS B 40 7.477 -10.951 7.181 1.00 25.00 H new ATOM 0 HA HIS B 40 10.210 -11.557 7.100 1.00 25.00 H new ATOM 0 HB2 HIS B 40 7.984 -12.214 5.110 1.00 25.00 H new ATOM 0 HB3 HIS B 40 9.549 -13.001 5.142 1.00 25.00 H new ATOM 0 HD2 HIS B 40 9.569 -13.447 8.524 1.00 25.00 H new ATOM 0 HE1 HIS B 40 6.114 -15.754 7.708 1.00 25.00 H new ATOM 0 HE2 HIS B 40 7.976 -15.320 9.379 1.00 25.00 H new ATOM 467 N LEU B 41 9.126 -9.480 4.821 1.00 25.00 N ATOM 468 CA LEU B 41 9.535 -8.526 3.789 1.00 25.00 C ATOM 469 C LEU B 41 10.579 -7.565 4.345 1.00 25.00 C ATOM 470 O LEU B 41 11.653 -7.444 3.790 1.00 25.00 O ATOM 471 CB LEU B 41 8.304 -7.726 3.296 1.00 25.00 C ATOM 472 CG LEU B 41 8.469 -6.594 2.237 1.00 25.00 C ATOM 473 CD1 LEU B 41 8.975 -5.262 2.826 1.00 25.00 C ATOM 474 CD2 LEU B 41 9.382 -6.970 1.081 1.00 25.00 C ATOM 0 H LEU B 41 8.161 -9.367 5.131 1.00 25.00 H new ATOM 0 HA LEU B 41 9.968 -9.077 2.954 1.00 25.00 H new ATOM 0 HB2 LEU B 41 7.594 -8.446 2.889 1.00 25.00 H new ATOM 0 HB3 LEU B 41 7.838 -7.280 4.174 1.00 25.00 H new ATOM 0 HG LEU B 41 7.453 -6.459 1.865 1.00 25.00 H new ATOM 0 HD11 LEU B 41 9.065 -4.523 2.030 1.00 25.00 H new ATOM 0 HD12 LEU B 41 8.269 -4.904 3.575 1.00 25.00 H new ATOM 0 HD13 LEU B 41 9.949 -5.416 3.290 1.00 25.00 H new ATOM 0 HD21 LEU B 41 9.449 -6.135 0.384 1.00 25.00 H new ATOM 0 HD22 LEU B 41 10.375 -7.205 1.463 1.00 25.00 H new ATOM 0 HD23 LEU B 41 8.977 -7.841 0.566 1.00 25.00 H new ATOM 486 N VAL B 42 10.254 -6.879 5.423 1.00 25.00 N ATOM 487 CA VAL B 42 11.210 -5.894 5.990 1.00 25.00 C ATOM 488 C VAL B 42 12.487 -6.590 6.541 1.00 25.00 C ATOM 489 O VAL B 42 13.570 -6.032 6.442 1.00 25.00 O ATOM 490 CB VAL B 42 10.521 -4.962 7.045 1.00 25.00 C ATOM 491 CG1 VAL B 42 10.096 -5.696 8.334 1.00 25.00 C ATOM 492 CG2 VAL B 42 11.356 -3.723 7.383 1.00 25.00 C ATOM 0 H VAL B 42 9.370 -6.966 5.925 1.00 25.00 H new ATOM 0 HA VAL B 42 11.540 -5.245 5.178 1.00 25.00 H new ATOM 0 HB VAL B 42 9.609 -4.626 6.552 1.00 25.00 H new ATOM 0 HG11 VAL B 42 9.627 -4.989 9.018 1.00 25.00 H new ATOM 0 HG12 VAL B 42 9.387 -6.486 8.086 1.00 25.00 H new ATOM 0 HG13 VAL B 42 10.974 -6.133 8.810 1.00 25.00 H new ATOM 0 HG21 VAL B 42 10.827 -3.117 8.118 1.00 25.00 H new ATOM 0 HG22 VAL B 42 12.317 -4.033 7.792 1.00 25.00 H new ATOM 0 HG23 VAL B 42 11.519 -3.136 6.479 1.00 25.00 H new ATOM 502 N GLU B 43 12.350 -7.824 6.995 1.00 25.00 N ATOM 503 CA GLU B 43 13.513 -8.571 7.453 1.00 25.00 C ATOM 504 C GLU B 43 14.456 -8.920 6.294 1.00 25.00 C ATOM 505 O GLU B 43 15.641 -8.697 6.386 1.00 25.00 O ATOM 506 CB GLU B 43 13.078 -9.822 8.150 1.00 25.00 C ATOM 507 CG GLU B 43 14.158 -10.597 8.793 1.00 25.00 C ATOM 508 CD GLU B 43 13.626 -11.806 9.540 1.00 25.00 C ATOM 509 OE1 GLU B 43 14.281 -12.467 10.322 1.00 25.00 O ATOM 510 OE2 GLU B 43 12.409 -12.088 9.289 1.00 25.00 O ATOM 0 H GLU B 43 11.463 -8.324 7.057 1.00 25.00 H new ATOM 0 HA GLU B 43 14.061 -7.936 8.150 1.00 25.00 H new ATOM 0 HB2 GLU B 43 12.342 -9.558 8.909 1.00 25.00 H new ATOM 0 HB3 GLU B 43 12.574 -10.464 7.427 1.00 25.00 H new ATOM 0 HG2 GLU B 43 14.870 -10.924 8.035 1.00 25.00 H new ATOM 0 HG3 GLU B 43 14.702 -9.954 9.485 1.00 25.00 H new ATOM 518 N ALA B 44 13.924 -9.390 5.176 1.00 25.00 N ATOM 519 CA ALA B 44 14.746 -9.687 3.972 1.00 25.00 C ATOM 520 C ALA B 44 15.382 -8.388 3.452 1.00 25.00 C ATOM 521 O ALA B 44 16.502 -8.360 3.019 1.00 25.00 O ATOM 522 CB ALA B 44 13.869 -10.275 2.889 1.00 25.00 C ATOM 0 H ALA B 44 12.929 -9.580 5.059 1.00 25.00 H new ATOM 0 HA ALA B 44 15.527 -10.400 4.238 1.00 25.00 H new ATOM 0 HB1 ALA B 44 14.474 -10.491 2.008 1.00 25.00 H new ATOM 0 HB2 ALA B 44 13.412 -11.196 3.251 1.00 25.00 H new ATOM 0 HB3 ALA B 44 13.088 -9.562 2.626 1.00 25.00 H new ATOM 528 N LEU B 45 14.604 -7.314 3.491 1.00 25.00 N ATOM 529 CA LEU B 45 15.047 -6.032 2.977 1.00 25.00 C ATOM 530 C LEU B 45 16.153 -5.500 3.833 1.00 25.00 C ATOM 531 O LEU B 45 17.149 -5.024 3.370 1.00 25.00 O ATOM 532 CB LEU B 45 13.841 -5.075 2.915 1.00 25.00 C ATOM 533 CG LEU B 45 13.942 -3.964 1.888 1.00 25.00 C ATOM 534 CD1 LEU B 45 12.869 -4.235 0.830 1.00 25.00 C ATOM 535 CD2 LEU B 45 13.786 -2.575 2.485 1.00 25.00 C ATOM 0 H LEU B 45 13.659 -7.309 3.876 1.00 25.00 H new ATOM 0 HA LEU B 45 15.444 -6.138 1.968 1.00 25.00 H new ATOM 0 HB2 LEU B 45 12.946 -5.660 2.705 1.00 25.00 H new ATOM 0 HB3 LEU B 45 13.705 -4.626 3.899 1.00 25.00 H new ATOM 0 HG LEU B 45 14.941 -3.969 1.453 1.00 25.00 H new ATOM 0 HD11 LEU B 45 12.905 -3.457 0.068 1.00 25.00 H new ATOM 0 HD12 LEU B 45 13.051 -5.205 0.367 1.00 25.00 H new ATOM 0 HD13 LEU B 45 11.886 -4.236 1.301 1.00 25.00 H new ATOM 0 HD21 LEU B 45 13.869 -1.828 1.695 1.00 25.00 H new ATOM 0 HD22 LEU B 45 12.810 -2.492 2.962 1.00 25.00 H new ATOM 0 HD23 LEU B 45 14.568 -2.408 3.226 1.00 25.00 H new ATOM 547 N TYR B 46 16.038 -5.674 5.141 1.00 25.00 N ATOM 548 CA TYR B 46 17.138 -5.311 6.009 1.00 25.00 C ATOM 549 C TYR B 46 18.358 -6.162 5.798 1.00 25.00 C ATOM 550 O TYR B 46 19.447 -5.668 5.750 1.00 25.00 O ATOM 551 CB TYR B 46 16.726 -5.370 7.459 1.00 25.00 C ATOM 552 CG TYR B 46 17.924 -5.129 8.325 1.00 25.00 C ATOM 553 CD1 TYR B 46 18.604 -3.867 8.314 1.00 25.00 C ATOM 554 CD2 TYR B 46 18.453 -6.159 9.136 1.00 25.00 C ATOM 555 CE1 TYR B 46 19.750 -3.672 9.050 1.00 25.00 C ATOM 556 CE2 TYR B 46 19.616 -5.955 9.936 1.00 25.00 C ATOM 557 CZ TYR B 46 20.236 -4.705 9.879 1.00 25.00 C ATOM 558 OH TYR B 46 21.377 -4.471 10.638 1.00 25.00 O ATOM 0 H TYR B 46 15.216 -6.054 5.611 1.00 25.00 H new ATOM 0 HA TYR B 46 17.402 -4.287 5.745 1.00 25.00 H new ATOM 0 HB2 TYR B 46 15.960 -4.622 7.662 1.00 25.00 H new ATOM 0 HB3 TYR B 46 16.289 -6.343 7.685 1.00 25.00 H new ATOM 0 HD1 TYR B 46 18.210 -3.056 7.719 1.00 25.00 H new ATOM 0 HD2 TYR B 46 17.965 -7.122 9.150 1.00 25.00 H new ATOM 0 HE1 TYR B 46 20.276 -2.731 8.993 1.00 25.00 H new ATOM 0 HE2 TYR B 46 20.005 -6.742 10.566 1.00 25.00 H new ATOM 0 HH TYR B 46 21.593 -5.272 11.160 1.00 25.00 H new ATOM 568 N LEU B 47 18.177 -7.468 5.575 1.00 25.00 N ATOM 569 CA LEU B 47 19.344 -8.347 5.348 1.00 25.00 C ATOM 570 C LEU B 47 20.096 -7.948 4.090 1.00 25.00 C ATOM 571 O LEU B 47 21.312 -8.025 4.096 1.00 25.00 O ATOM 572 CB LEU B 47 18.935 -9.790 5.299 1.00 25.00 C ATOM 573 CG LEU B 47 18.473 -10.443 6.604 1.00 25.00 C ATOM 574 CD1 LEU B 47 17.825 -11.738 6.278 1.00 25.00 C ATOM 575 CD2 LEU B 47 19.602 -10.625 7.580 1.00 25.00 C ATOM 0 H LEU B 47 17.270 -7.934 5.546 1.00 25.00 H new ATOM 0 HA LEU B 47 20.021 -8.222 6.193 1.00 25.00 H new ATOM 0 HB2 LEU B 47 18.128 -9.885 4.572 1.00 25.00 H new ATOM 0 HB3 LEU B 47 19.778 -10.365 4.916 1.00 25.00 H new ATOM 0 HG LEU B 47 17.757 -9.784 7.096 1.00 25.00 H new ATOM 0 HD11 LEU B 47 17.489 -12.218 7.197 1.00 25.00 H new ATOM 0 HD12 LEU B 47 16.969 -11.563 5.626 1.00 25.00 H new ATOM 0 HD13 LEU B 47 18.540 -12.385 5.771 1.00 25.00 H new ATOM 0 HD21 LEU B 47 19.225 -11.092 8.490 1.00 25.00 H new ATOM 0 HD22 LEU B 47 20.368 -11.262 7.136 1.00 25.00 H new ATOM 0 HD23 LEU B 47 20.033 -9.654 7.822 1.00 25.00 H new ATOM 587 N VAL B 48 19.419 -7.582 3.016 1.00 25.00 N ATOM 588 CA VAL B 48 20.112 -7.141 1.812 1.00 25.00 C ATOM 589 C VAL B 48 20.680 -5.719 1.976 1.00 25.00 C ATOM 590 O VAL B 48 21.705 -5.403 1.406 1.00 25.00 O ATOM 591 CB VAL B 48 19.210 -7.182 0.505 1.00 25.00 C ATOM 592 CG1 VAL B 48 18.088 -6.125 0.475 1.00 25.00 C ATOM 593 CG2 VAL B 48 20.083 -6.995 -0.733 1.00 25.00 C ATOM 0 H VAL B 48 18.401 -7.580 2.949 1.00 25.00 H new ATOM 0 HA VAL B 48 20.923 -7.857 1.680 1.00 25.00 H new ATOM 0 HB VAL B 48 18.727 -8.159 0.514 1.00 25.00 H new ATOM 0 HG11 VAL B 48 17.521 -6.223 -0.451 1.00 25.00 H new ATOM 0 HG12 VAL B 48 17.423 -6.276 1.326 1.00 25.00 H new ATOM 0 HG13 VAL B 48 18.526 -5.128 0.529 1.00 25.00 H new ATOM 0 HG21 VAL B 48 19.459 -7.024 -1.626 1.00 25.00 H new ATOM 0 HG22 VAL B 48 20.592 -6.033 -0.677 1.00 25.00 H new ATOM 0 HG23 VAL B 48 20.822 -7.794 -0.781 1.00 25.00 H new ATOM 603 N CYS B 49 20.009 -4.884 2.785 1.00 25.00 N ATOM 604 CA CYS B 49 20.501 -3.564 3.052 1.00 25.00 C ATOM 605 C CYS B 49 21.832 -3.722 3.829 1.00 25.00 C ATOM 606 O CYS B 49 22.834 -3.115 3.469 1.00 25.00 O ATOM 607 CB CYS B 49 19.489 -2.774 3.925 1.00 25.00 C ATOM 608 SG CYS B 49 18.167 -1.814 3.067 1.00 25.00 S ATOM 0 H CYS B 49 19.133 -5.116 3.253 1.00 25.00 H new ATOM 0 HA CYS B 49 20.645 -3.018 2.120 1.00 25.00 H new ATOM 0 HB2 CYS B 49 19.004 -3.482 4.597 1.00 25.00 H new ATOM 0 HB3 CYS B 49 20.055 -2.080 4.547 1.00 25.00 H new ATOM 613 N GLY B 50 21.844 -4.554 4.835 1.00 25.00 N ATOM 614 CA GLY B 50 23.030 -4.791 5.648 1.00 25.00 C ATOM 615 C GLY B 50 23.324 -3.679 6.620 1.00 25.00 C ATOM 616 O GLY B 50 24.100 -3.862 7.555 1.00 25.00 O ATOM 0 H GLY B 50 21.030 -5.096 5.125 1.00 25.00 H new ATOM 0 HA2 GLY B 50 22.902 -5.722 6.201 1.00 25.00 H new ATOM 0 HA3 GLY B 50 23.890 -4.926 4.992 1.00 25.00 H new ATOM 620 N GLU B 51 22.736 -2.500 6.398 1.00 25.00 N ATOM 621 CA GLU B 51 22.959 -1.350 7.277 1.00 25.00 C ATOM 622 C GLU B 51 21.608 -0.653 7.427 1.00 25.00 C ATOM 623 O GLU B 51 20.649 -1.076 6.781 1.00 25.00 O ATOM 624 CB GLU B 51 24.000 -0.430 6.703 1.00 25.00 C ATOM 625 CG GLU B 51 25.364 -1.045 6.503 1.00 25.00 C ATOM 626 CD GLU B 51 26.363 -0.067 5.931 1.00 25.00 C ATOM 627 OE1 GLU B 51 26.107 0.702 5.080 1.00 25.00 O ATOM 628 OE2 GLU B 51 27.528 -0.119 6.491 1.00 25.00 O ATOM 0 H GLU B 51 22.104 -2.318 5.619 1.00 25.00 H new ATOM 0 HA GLU B 51 23.338 -1.662 8.250 1.00 25.00 H new ATOM 0 HB2 GLU B 51 23.643 -0.058 5.743 1.00 25.00 H new ATOM 0 HB3 GLU B 51 24.101 0.433 7.361 1.00 25.00 H new ATOM 0 HG2 GLU B 51 25.733 -1.420 7.458 1.00 25.00 H new ATOM 0 HG3 GLU B 51 25.278 -1.903 5.836 1.00 25.00 H new ATOM 636 N GLN B 52 21.575 0.405 8.240 1.00 25.00 N ATOM 637 CA GLN B 52 20.380 1.269 8.438 1.00 25.00 C ATOM 638 C GLN B 52 19.152 0.553 8.984 1.00 25.00 C ATOM 639 O GLN B 52 18.079 0.627 8.409 1.00 25.00 O ATOM 640 CB GLN B 52 19.966 1.974 7.126 1.00 25.00 C ATOM 641 CG GLN B 52 21.012 2.885 6.544 1.00 25.00 C ATOM 642 CD GLN B 52 21.165 4.111 7.366 1.00 25.00 C ATOM 643 OE1 GLN B 52 21.780 4.077 8.418 1.00 25.00 O ATOM 644 NE2 GLN B 52 20.570 5.201 6.921 1.00 25.00 N ATOM 0 H GLN B 52 22.380 0.700 8.792 1.00 25.00 H new ATOM 0 HA GLN B 52 20.707 1.987 9.190 1.00 25.00 H new ATOM 0 HB2 GLN B 52 19.713 1.215 6.386 1.00 25.00 H new ATOM 0 HB3 GLN B 52 19.061 2.553 7.311 1.00 25.00 H new ATOM 0 HG2 GLN B 52 21.965 2.360 6.486 1.00 25.00 H new ATOM 0 HG3 GLN B 52 20.736 3.158 5.525 1.00 25.00 H new ATOM 0 HE21 GLN B 52 20.067 5.181 6.034 1.00 25.00 H new ATOM 0 HE22 GLN B 52 20.613 6.063 7.464 1.00 25.00 H new ATOM 653 N GLY B 53 19.321 -0.164 10.084 1.00 25.00 N ATOM 654 CA GLY B 53 18.251 -0.988 10.583 1.00 25.00 C ATOM 655 C GLY B 53 17.038 -0.192 10.977 1.00 25.00 C ATOM 656 O GLY B 53 17.136 0.787 11.706 1.00 25.00 O ATOM 0 H GLY B 53 20.179 -0.187 10.636 1.00 25.00 H new ATOM 0 HA2 GLY B 53 17.971 -1.714 9.820 1.00 25.00 H new ATOM 0 HA3 GLY B 53 18.605 -1.553 11.445 1.00 25.00 H new ATOM 660 N PHE B 54 15.885 -0.654 10.524 1.00 25.00 N ATOM 661 CA PHE B 54 14.629 0.032 10.775 1.00 25.00 C ATOM 662 C PHE B 54 14.205 -0.093 12.242 1.00 25.00 C ATOM 663 O PHE B 54 13.461 0.783 12.744 1.00 25.00 O ATOM 664 CB PHE B 54 13.574 -0.629 9.872 1.00 25.00 C ATOM 665 CG PHE B 54 14.058 -0.807 8.459 1.00 25.00 C ATOM 666 CD1 PHE B 54 14.401 0.317 7.663 1.00 25.00 C ATOM 667 CD2 PHE B 54 14.239 -2.097 7.899 1.00 25.00 C ATOM 668 CE1 PHE B 54 14.883 0.140 6.355 1.00 25.00 C ATOM 669 CE2 PHE B 54 14.655 -2.268 6.562 1.00 25.00 C ATOM 670 CZ PHE B 54 14.992 -1.134 5.780 1.00 25.00 C ATOM 0 H PHE B 54 15.793 -1.509 9.976 1.00 25.00 H new ATOM 0 HA PHE B 54 14.735 1.096 10.561 1.00 25.00 H new ATOM 0 HB2 PHE B 54 13.303 -1.601 10.285 1.00 25.00 H new ATOM 0 HB3 PHE B 54 12.670 -0.021 9.869 1.00 25.00 H new ATOM 0 HD1 PHE B 54 14.291 1.313 8.065 1.00 25.00 H new ATOM 0 HD2 PHE B 54 14.054 -2.968 8.510 1.00 25.00 H new ATOM 0 HE1 PHE B 54 15.176 1.005 5.779 1.00 25.00 H new ATOM 0 HE2 PHE B 54 14.717 -3.258 6.136 1.00 25.00 H new ATOM 0 HZ PHE B 54 15.327 -1.250 4.760 1.00 25.00 H new