USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 12 SER OG : rot 170:sc= 0 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -150:sc= 0.533 USER MOD Single : A 9 SER OG : rot 180:sc= 0.087 USER MOD Single : A 15 GLN : amide:sc= -0.184 X(o=-0.18,f=-0.2) USER MOD Single : A 18 ASN : amide:sc= 0.688 K(o=0.69,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 1.47 K(o=1.5,f=-0.27) USER MOD Single : B 1 PHE N :NH3+ -165:sc= 0.133 (180deg=0.0572) USER MOD Single : B 3 ASN : amide:sc= -0.15 X(o=-0.15,f=-0.49) USER MOD Single : B 4 GLN : amide:sc= 0.391 X(o=0.39,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.0949 K(o=-0.095,f=-2.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0.548 K(o=0.55,f=-4.9!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -0.94 X(o=-0.94,f=-1) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 49:sc= 0.0914 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.522 3.456 0.744 1.00 0.00 N ATOM 11 CA ILE A 2 -6.171 3.269 0.171 1.00 0.00 C ATOM 12 C ILE A 2 -6.190 3.013 -1.346 1.00 0.00 C ATOM 13 O ILE A 2 -5.721 3.861 -2.100 1.00 0.00 O ATOM 14 CB ILE A 2 -5.388 2.204 0.987 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.922 2.158 0.507 1.00 0.00 C ATOM 16 CG2 ILE A 2 -6.024 0.799 1.027 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.037 1.215 1.321 1.00 0.00 C ATOM 0 HA ILE A 2 -5.626 4.208 0.266 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.431 2.531 2.026 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.901 1.850 -0.538 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.503 3.163 0.551 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.398 0.133 1.622 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.016 0.861 1.475 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.108 0.409 0.013 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.022 1.236 0.925 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.027 1.535 2.363 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.431 0.201 1.257 1.00 0.00 H new ATOM 29 N VAL A 3 -6.740 1.890 -1.810 1.00 0.00 N ATOM 30 CA VAL A 3 -6.515 1.359 -3.175 1.00 0.00 C ATOM 31 C VAL A 3 -7.076 2.263 -4.286 1.00 0.00 C ATOM 32 O VAL A 3 -6.515 2.312 -5.380 1.00 0.00 O ATOM 33 CB VAL A 3 -7.045 -0.093 -3.289 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.581 -0.184 -3.284 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.478 -0.824 -4.516 1.00 0.00 C ATOM 0 H VAL A 3 -7.363 1.309 -1.249 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.436 1.347 -3.332 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.687 -0.594 -2.390 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.884 -1.228 -3.367 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.967 0.233 -2.354 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.982 0.378 -4.128 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.878 -1.837 -4.553 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.762 -0.288 -5.422 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.391 -0.866 -4.445 1.00 0.00 H new ATOM 45 N GLU A 4 -8.120 3.044 -3.984 1.00 0.00 N ATOM 46 CA GLU A 4 -8.720 4.032 -4.897 1.00 0.00 C ATOM 47 C GLU A 4 -7.795 5.235 -5.187 1.00 0.00 C ATOM 48 O GLU A 4 -8.113 6.060 -6.046 1.00 0.00 O ATOM 49 CB GLU A 4 -10.068 4.512 -4.332 1.00 0.00 C ATOM 50 CG GLU A 4 -11.103 3.383 -4.233 1.00 0.00 C ATOM 51 CD GLU A 4 -12.464 3.923 -3.770 1.00 0.00 C ATOM 52 OE1 GLU A 4 -12.684 4.045 -2.541 1.00 0.00 O ATOM 53 OE2 GLU A 4 -13.326 4.226 -4.629 1.00 0.00 O1- ATOM 0 H GLU A 4 -8.584 3.008 -3.077 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.875 3.530 -5.852 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.910 4.943 -3.343 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.462 5.306 -4.967 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.211 2.898 -5.203 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.752 2.624 -3.534 1.00 0.00 H new ATOM 60 N GLN A 5 -6.651 5.334 -4.498 1.00 0.00 N ATOM 61 CA GLN A 5 -5.550 6.252 -4.811 1.00 0.00 C ATOM 62 C GLN A 5 -4.254 5.469 -5.080 1.00 0.00 C ATOM 63 O GLN A 5 -3.581 5.700 -6.083 1.00 0.00 O ATOM 64 CB GLN A 5 -5.347 7.226 -3.637 1.00 0.00 C ATOM 65 CG GLN A 5 -6.547 8.167 -3.433 1.00 0.00 C ATOM 66 CD GLN A 5 -6.354 9.074 -2.219 1.00 0.00 C ATOM 67 OE1 GLN A 5 -6.766 8.758 -1.108 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.712 10.215 -2.362 1.00 0.00 N ATOM 0 H GLN A 5 -6.461 4.757 -3.679 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.802 6.815 -5.710 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.177 6.657 -2.723 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.450 7.820 -3.814 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.686 8.778 -4.325 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.455 7.577 -3.306 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.363 10.492 -3.279 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.564 10.821 -1.555 1.00 0.00 H new ATOM 77 N CYS A 6 -3.900 4.518 -4.206 1.00 0.00 N ATOM 78 CA CYS A 6 -2.597 3.837 -4.220 1.00 0.00 C ATOM 79 C CYS A 6 -2.439 2.721 -5.255 1.00 0.00 C ATOM 80 O CYS A 6 -1.355 2.150 -5.352 1.00 0.00 O ATOM 81 CB CYS A 6 -2.281 3.337 -2.808 1.00 0.00 C ATOM 82 SG CYS A 6 -2.067 4.683 -1.607 1.00 0.00 S ATOM 0 H CYS A 6 -4.517 4.195 -3.460 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.871 4.584 -4.542 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.086 2.683 -2.472 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.372 2.736 -2.837 1.00 0.00 H new ATOM 87 N CYS A 7 -3.479 2.412 -6.033 1.00 0.00 N ATOM 88 CA CYS A 7 -3.354 1.620 -7.266 1.00 0.00 C ATOM 89 C CYS A 7 -3.602 2.446 -8.547 1.00 0.00 C ATOM 90 O CYS A 7 -3.136 2.068 -9.627 1.00 0.00 O ATOM 91 CB CYS A 7 -4.311 0.423 -7.164 1.00 0.00 C ATOM 92 SG CYS A 7 -4.288 -0.741 -8.554 1.00 0.00 S ATOM 0 H CYS A 7 -4.435 2.703 -5.828 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.325 1.272 -7.355 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.076 -0.127 -6.253 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.326 0.804 -7.053 1.00 0.00 H new ATOM 97 N THR A 8 -4.323 3.574 -8.444 1.00 0.00 N ATOM 98 CA THR A 8 -4.763 4.415 -9.577 1.00 0.00 C ATOM 99 C THR A 8 -3.781 5.534 -9.918 1.00 0.00 C ATOM 100 O THR A 8 -3.742 5.975 -11.066 1.00 0.00 O ATOM 101 CB THR A 8 -6.145 5.011 -9.280 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.068 5.730 -8.073 1.00 0.00 O ATOM 103 CG2 THR A 8 -7.221 3.931 -9.134 1.00 0.00 C ATOM 0 H THR A 8 -4.627 3.941 -7.542 1.00 0.00 H new ATOM 0 HA THR A 8 -4.810 3.762 -10.448 1.00 0.00 H new ATOM 0 HB THR A 8 -6.424 5.652 -10.116 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.940 5.713 -7.626 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.182 4.401 -8.924 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.291 3.359 -10.059 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.957 3.263 -8.314 1.00 0.00 H new ATOM 111 N SER A 9 -2.966 5.976 -8.962 1.00 0.00 N ATOM 112 CA SER A 9 -1.946 7.020 -9.135 1.00 0.00 C ATOM 113 C SER A 9 -0.740 6.802 -8.192 1.00 0.00 C ATOM 114 O SER A 9 -0.647 5.777 -7.508 1.00 0.00 O ATOM 115 CB SER A 9 -2.594 8.401 -8.927 1.00 0.00 C ATOM 116 OG SER A 9 -1.754 9.448 -9.406 1.00 0.00 O ATOM 0 H SER A 9 -2.995 5.607 -8.011 1.00 0.00 H new ATOM 0 HA SER A 9 -1.552 6.966 -10.150 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.553 8.436 -9.445 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.798 8.553 -7.867 1.00 0.00 H new ATOM 0 HG SER A 9 -2.193 10.312 -9.262 1.00 0.00 H new ATOM 122 N ILE A 10 0.198 7.759 -8.141 1.00 0.00 N ATOM 123 CA ILE A 10 1.373 7.719 -7.253 1.00 0.00 C ATOM 124 C ILE A 10 0.936 7.655 -5.785 1.00 0.00 C ATOM 125 O ILE A 10 0.090 8.439 -5.340 1.00 0.00 O ATOM 126 CB ILE A 10 2.316 8.928 -7.477 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.837 9.045 -8.928 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.503 8.906 -6.484 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.771 7.913 -9.366 1.00 0.00 C ATOM 0 H ILE A 10 0.163 8.596 -8.723 1.00 0.00 H new ATOM 0 HA ILE A 10 1.932 6.817 -7.501 1.00 0.00 H new ATOM 0 HB ILE A 10 1.707 9.812 -7.290 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.983 9.076 -9.605 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.363 9.994 -9.035 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.146 9.767 -6.667 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.124 8.946 -5.463 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.076 7.989 -6.622 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.086 8.079 -10.396 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.647 7.893 -8.718 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.246 6.960 -9.296 1.00 0.00 H new ATOM 141 N CYS A 11 1.563 6.763 -5.019 1.00 0.00 N ATOM 142 CA CYS A 11 1.374 6.641 -3.573 1.00 0.00 C ATOM 143 C CYS A 11 2.704 6.360 -2.860 1.00 0.00 C ATOM 144 O CYS A 11 3.639 5.796 -3.434 1.00 0.00 O ATOM 145 CB CYS A 11 0.271 5.610 -3.332 1.00 0.00 C ATOM 146 SG CYS A 11 -0.070 5.105 -1.628 1.00 0.00 S ATOM 0 H CYS A 11 2.231 6.090 -5.394 1.00 0.00 H new ATOM 0 HA CYS A 11 1.042 7.579 -3.129 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.653 6.006 -3.753 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.522 4.715 -3.901 1.00 0.00 H new ATOM 151 N SER A 12 2.807 6.840 -1.622 1.00 0.00 N ATOM 152 CA SER A 12 4.079 7.266 -1.022 1.00 0.00 C ATOM 153 C SER A 12 4.087 7.045 0.495 1.00 0.00 C ATOM 154 O SER A 12 3.028 7.016 1.126 1.00 0.00 O ATOM 155 CB SER A 12 4.290 8.767 -1.284 1.00 0.00 C ATOM 156 OG SER A 12 4.161 9.110 -2.660 1.00 0.00 O ATOM 0 H SER A 12 2.007 6.947 -0.999 1.00 0.00 H new ATOM 0 HA SER A 12 4.873 6.671 -1.473 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.566 9.338 -0.702 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.281 9.057 -0.933 1.00 0.00 H new ATOM 0 HG SER A 12 4.150 10.085 -2.754 1.00 0.00 H new ATOM 162 N LEU A 13 5.278 6.930 1.094 1.00 0.00 N ATOM 163 CA LEU A 13 5.478 6.523 2.494 1.00 0.00 C ATOM 164 C LEU A 13 4.623 7.279 3.522 1.00 0.00 C ATOM 165 O LEU A 13 4.005 6.662 4.387 1.00 0.00 O ATOM 166 CB LEU A 13 6.986 6.572 2.813 1.00 0.00 C ATOM 167 CG LEU A 13 7.678 7.955 2.721 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.841 8.611 4.102 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.067 7.817 2.081 1.00 0.00 C ATOM 0 H LEU A 13 6.154 7.122 0.608 1.00 0.00 H new ATOM 0 HA LEU A 13 5.113 5.500 2.590 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.132 6.186 3.822 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.499 5.891 2.134 1.00 0.00 H new ATOM 0 HG LEU A 13 7.037 8.587 2.106 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.331 9.578 3.990 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.860 8.751 4.556 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.448 7.969 4.740 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.540 8.797 2.023 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.682 7.152 2.687 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.966 7.404 1.078 1.00 0.00 H new ATOM 181 N TYR A 14 4.526 8.601 3.404 1.00 0.00 N ATOM 182 CA TYR A 14 3.792 9.456 4.345 1.00 0.00 C ATOM 183 C TYR A 14 2.260 9.320 4.241 1.00 0.00 C ATOM 184 O TYR A 14 1.546 9.615 5.199 1.00 0.00 O ATOM 185 CB TYR A 14 4.226 10.913 4.118 1.00 0.00 C ATOM 186 CG TYR A 14 4.254 11.340 2.661 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.061 11.698 2.011 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.462 11.299 1.937 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.061 11.984 0.633 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.477 11.610 0.565 1.00 0.00 C ATOM 191 CZ TYR A 14 4.273 11.956 -0.093 1.00 0.00 C ATOM 192 OH TYR A 14 4.275 12.245 -1.425 1.00 0.00 O ATOM 0 H TYR A 14 4.961 9.120 2.641 1.00 0.00 H new ATOM 0 HA TYR A 14 4.041 9.129 5.354 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.549 11.570 4.663 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.219 11.054 4.544 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.140 11.754 2.571 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.380 11.028 2.437 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.136 12.225 0.131 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.406 11.585 0.015 1.00 0.00 H new ATOM 0 HH TYR A 14 5.189 12.181 -1.772 1.00 0.00 H new ATOM 202 N GLN A 15 1.755 8.855 3.094 1.00 0.00 N ATOM 203 CA GLN A 15 0.346 8.509 2.889 1.00 0.00 C ATOM 204 C GLN A 15 0.091 7.061 3.325 1.00 0.00 C ATOM 205 O GLN A 15 -0.861 6.814 4.060 1.00 0.00 O ATOM 206 CB GLN A 15 -0.020 8.728 1.407 1.00 0.00 C ATOM 207 CG GLN A 15 -0.351 10.188 1.060 1.00 0.00 C ATOM 208 CD GLN A 15 -1.612 10.697 1.764 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.556 11.372 2.784 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.792 10.371 1.276 1.00 0.00 N ATOM 0 H GLN A 15 2.328 8.706 2.264 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.288 9.152 3.499 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.810 8.395 0.784 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.876 8.102 1.157 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.493 10.821 1.334 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.481 10.279 -0.018 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.855 9.809 0.427 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.642 10.681 1.747 1.00 0.00 H new ATOM 219 N LEU A 16 0.966 6.122 2.949 1.00 0.00 N ATOM 220 CA LEU A 16 0.909 4.707 3.324 1.00 0.00 C ATOM 221 C LEU A 16 0.951 4.476 4.841 1.00 0.00 C ATOM 222 O LEU A 16 0.296 3.562 5.341 1.00 0.00 O ATOM 223 CB LEU A 16 2.098 4.006 2.650 1.00 0.00 C ATOM 224 CG LEU A 16 1.941 3.775 1.137 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.286 3.311 0.574 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.870 2.724 0.817 1.00 0.00 C ATOM 0 H LEU A 16 1.764 6.337 2.352 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.045 4.299 2.991 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.996 4.600 2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.256 3.043 3.135 1.00 0.00 H new ATOM 0 HG LEU A 16 1.624 4.713 0.682 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.193 3.142 -0.499 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.040 4.076 0.757 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.584 2.383 1.062 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.797 2.596 -0.263 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.143 1.774 1.277 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.092 3.054 1.210 1.00 0.00 H new ATOM 238 N GLU A 17 1.683 5.309 5.584 1.00 0.00 N ATOM 239 CA GLU A 17 1.799 5.204 7.042 1.00 0.00 C ATOM 240 C GLU A 17 0.439 5.310 7.759 1.00 0.00 C ATOM 241 O GLU A 17 0.243 4.716 8.820 1.00 0.00 O ATOM 242 CB GLU A 17 2.763 6.286 7.547 1.00 0.00 C ATOM 243 CG GLU A 17 3.223 6.020 8.984 1.00 0.00 C ATOM 244 CD GLU A 17 4.274 7.047 9.430 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.893 8.165 9.852 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.489 6.742 9.374 1.00 0.00 O1- ATOM 0 H GLU A 17 2.217 6.083 5.188 1.00 0.00 H new ATOM 0 HA GLU A 17 2.190 4.214 7.276 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.632 6.332 6.891 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.274 7.259 7.497 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.366 6.058 9.656 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.639 5.015 9.055 1.00 0.00 H new ATOM 253 N ASN A 18 -0.535 6.003 7.164 1.00 0.00 N ATOM 254 CA ASN A 18 -1.895 6.124 7.704 1.00 0.00 C ATOM 255 C ASN A 18 -2.659 4.788 7.783 1.00 0.00 C ATOM 256 O ASN A 18 -3.639 4.686 8.525 1.00 0.00 O ATOM 257 CB ASN A 18 -2.692 7.133 6.868 1.00 0.00 C ATOM 258 CG ASN A 18 -2.122 8.542 6.964 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.345 9.269 7.926 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.358 8.949 5.973 1.00 0.00 N ATOM 0 H ASN A 18 -0.402 6.502 6.284 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.789 6.472 8.732 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.695 6.815 5.825 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.729 7.140 7.203 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.942 9.880 5.999 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.181 8.333 5.179 1.00 0.00 H new ATOM 267 N TYR A 19 -2.216 3.759 7.049 1.00 0.00 N ATOM 268 CA TYR A 19 -2.793 2.408 7.063 1.00 0.00 C ATOM 269 C TYR A 19 -1.895 1.387 7.803 1.00 0.00 C ATOM 270 O TYR A 19 -2.168 0.185 7.792 1.00 0.00 O ATOM 271 CB TYR A 19 -3.115 1.972 5.623 1.00 0.00 C ATOM 272 CG TYR A 19 -3.672 3.068 4.726 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.030 3.436 4.776 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.802 3.747 3.853 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.511 4.477 3.953 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.267 4.788 3.032 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.631 5.154 3.077 1.00 0.00 C ATOM 278 OH TYR A 19 -5.106 6.140 2.264 1.00 0.00 O ATOM 0 H TYR A 19 -1.425 3.845 6.411 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.722 2.436 7.632 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.207 1.578 5.168 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.834 1.154 5.660 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.704 2.921 5.445 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.761 3.464 3.813 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.553 4.757 3.992 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.587 5.305 2.371 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.371 6.503 1.727 1.00 0.00 H new ATOM 288 N CYS A 20 -0.821 1.856 8.454 1.00 0.00 N ATOM 289 CA CYS A 20 0.065 1.036 9.296 1.00 0.00 C ATOM 290 C CYS A 20 -0.657 0.556 10.572 1.00 0.00 C ATOM 291 O CYS A 20 -1.486 1.274 11.135 1.00 0.00 O ATOM 292 CB CYS A 20 1.334 1.839 9.614 1.00 0.00 C ATOM 293 SG CYS A 20 2.597 1.052 10.657 1.00 0.00 S ATOM 0 H CYS A 20 -0.537 2.835 8.410 1.00 0.00 H new ATOM 0 HA CYS A 20 0.350 0.134 8.754 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.803 2.112 8.669 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.030 2.767 10.099 1.00 0.00 H new ATOM 298 N ASN A 21 -0.345 -0.657 11.042 1.00 0.00 N ATOM 299 CA ASN A 21 -0.997 -1.279 12.205 1.00 0.00 C ATOM 300 C ASN A 21 -0.798 -0.469 13.502 1.00 0.00 C ATOM 301 O ASN A 21 -1.570 -0.604 14.461 1.00 0.00 O ATOM 302 CB ASN A 21 -0.546 -2.742 12.360 1.00 0.00 C ATOM 303 CG ASN A 21 0.892 -2.888 12.848 1.00 0.00 C ATOM 304 OD1 ASN A 21 1.192 -2.738 14.026 1.00 0.00 O ATOM 305 ND2 ASN A 21 1.813 -3.170 11.951 1.00 0.00 N ATOM 0 H ASN A 21 0.376 -1.243 10.622 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.071 -1.276 12.017 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.212 -3.247 13.060 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.649 -3.249 11.401 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.788 -3.266 12.234 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.551 -3.293 10.973 1.00 0.00 H new ATOM 313 N PHE B 1 11.377 0.190 -1.829 1.00 0.00 N ATOM 314 CA PHE B 1 10.617 0.778 -2.931 1.00 0.00 C ATOM 315 C PHE B 1 10.744 2.320 -2.981 1.00 0.00 C ATOM 316 O PHE B 1 11.320 2.940 -2.086 1.00 0.00 O ATOM 317 CB PHE B 1 9.156 0.292 -2.876 1.00 0.00 C ATOM 318 CG PHE B 1 8.281 1.062 -1.911 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.476 0.919 -0.528 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.311 1.960 -2.395 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.711 1.675 0.375 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.544 2.718 -1.494 1.00 0.00 C ATOM 323 CZ PHE B 1 6.750 2.579 -0.109 1.00 0.00 C ATOM 0 H1 PHE B 1 11.472 -0.834 -1.981 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.321 0.623 -1.788 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.878 0.362 -0.933 1.00 0.00 H new ATOM 0 HA PHE B 1 11.047 0.432 -3.871 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.724 0.361 -3.874 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.146 -0.762 -2.597 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.216 0.226 -0.158 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.156 2.066 -3.459 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.861 1.562 1.439 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.798 3.406 -1.864 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.168 3.169 0.584 1.00 0.00 H new ATOM 333 N VAL B 2 10.194 2.931 -4.036 1.00 0.00 N ATOM 334 CA VAL B 2 10.160 4.389 -4.287 1.00 0.00 C ATOM 335 C VAL B 2 8.778 4.766 -4.835 1.00 0.00 C ATOM 336 O VAL B 2 8.161 3.955 -5.526 1.00 0.00 O ATOM 337 CB VAL B 2 11.252 4.821 -5.302 1.00 0.00 C ATOM 338 CG1 VAL B 2 11.344 6.352 -5.457 1.00 0.00 C ATOM 339 CG2 VAL B 2 12.655 4.305 -4.925 1.00 0.00 C ATOM 0 H VAL B 2 9.736 2.402 -4.779 1.00 0.00 H new ATOM 0 HA VAL B 2 10.355 4.904 -3.347 1.00 0.00 H new ATOM 0 HB VAL B 2 10.938 4.372 -6.244 1.00 0.00 H new ATOM 0 HG11 VAL B 2 12.123 6.599 -6.178 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.388 6.740 -5.809 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.586 6.801 -4.494 1.00 0.00 H new ATOM 0 HG21 VAL B 2 13.377 4.638 -5.670 1.00 0.00 H new ATOM 0 HG22 VAL B 2 12.936 4.696 -3.947 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.645 3.216 -4.891 1.00 0.00 H new ATOM 349 N ASN B 3 8.311 5.986 -4.549 1.00 0.00 N ATOM 350 CA ASN B 3 7.032 6.563 -4.996 1.00 0.00 C ATOM 351 C ASN B 3 6.715 6.256 -6.474 1.00 0.00 C ATOM 352 O ASN B 3 7.439 6.666 -7.385 1.00 0.00 O ATOM 353 CB ASN B 3 7.034 8.078 -4.716 1.00 0.00 C ATOM 354 CG ASN B 3 7.279 8.455 -3.251 1.00 0.00 C ATOM 355 OD1 ASN B 3 7.182 7.651 -2.329 1.00 0.00 O ATOM 356 ND2 ASN B 3 7.637 9.701 -2.995 1.00 0.00 N ATOM 0 H ASN B 3 8.842 6.635 -3.968 1.00 0.00 H new ATOM 0 HA ASN B 3 6.232 6.090 -4.426 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.802 8.547 -5.332 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.076 8.493 -5.029 1.00 0.00 H new ATOM 0 HD21 ASN B 3 7.831 9.989 -2.036 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.720 10.375 -3.756 1.00 0.00 H new ATOM 363 N GLN B 4 5.625 5.516 -6.692 1.00 0.00 N ATOM 364 CA GLN B 4 5.178 4.970 -7.977 1.00 0.00 C ATOM 365 C GLN B 4 3.704 4.538 -7.864 1.00 0.00 C ATOM 366 O GLN B 4 3.077 4.728 -6.820 1.00 0.00 O ATOM 367 CB GLN B 4 6.119 3.844 -8.456 1.00 0.00 C ATOM 368 CG GLN B 4 6.049 2.553 -7.622 1.00 0.00 C ATOM 369 CD GLN B 4 7.159 1.570 -7.993 1.00 0.00 C ATOM 370 OE1 GLN B 4 6.939 0.547 -8.630 1.00 0.00 O ATOM 371 NE2 GLN B 4 8.394 1.848 -7.626 1.00 0.00 N ATOM 0 H GLN B 4 4.993 5.267 -5.931 1.00 0.00 H new ATOM 0 HA GLN B 4 5.229 5.739 -8.748 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.880 3.605 -9.492 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.144 4.215 -8.443 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.124 2.801 -6.563 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.079 2.078 -7.771 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.590 2.697 -7.095 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.154 1.214 -7.873 1.00 0.00 H new ATOM 380 N HIS B 5 3.136 3.959 -8.924 1.00 0.00 N ATOM 381 CA HIS B 5 1.712 3.581 -8.983 1.00 0.00 C ATOM 382 C HIS B 5 1.356 2.274 -8.233 1.00 0.00 C ATOM 383 O HIS B 5 0.174 1.970 -8.049 1.00 0.00 O ATOM 384 CB HIS B 5 1.294 3.515 -10.461 1.00 0.00 C ATOM 385 CG HIS B 5 1.492 4.817 -11.193 1.00 0.00 C ATOM 386 ND1 HIS B 5 0.656 5.931 -11.103 1.00 0.00 N ATOM 387 CD2 HIS B 5 2.531 5.110 -12.028 1.00 0.00 C ATOM 388 CE1 HIS B 5 1.214 6.869 -11.886 1.00 0.00 C ATOM 389 NE2 HIS B 5 2.341 6.405 -12.456 1.00 0.00 N ATOM 0 H HIS B 5 3.651 3.735 -9.775 1.00 0.00 H new ATOM 0 HA HIS B 5 1.148 4.348 -8.452 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.868 2.734 -10.960 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.245 3.227 -10.522 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.344 4.454 -12.300 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.813 7.860 -12.037 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.948 6.921 -13.093 1.00 0.00 H new ATOM 397 N LEU B 6 2.378 1.508 -7.815 1.00 0.00 N ATOM 398 CA LEU B 6 2.305 0.251 -7.043 1.00 0.00 C ATOM 399 C LEU B 6 1.405 -0.797 -7.747 1.00 0.00 C ATOM 400 O LEU B 6 1.265 -0.790 -8.970 1.00 0.00 O ATOM 401 CB LEU B 6 1.882 0.557 -5.577 1.00 0.00 C ATOM 402 CG LEU B 6 2.648 1.683 -4.844 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.033 1.923 -3.458 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.143 1.377 -4.684 1.00 0.00 C ATOM 0 H LEU B 6 3.343 1.766 -8.020 1.00 0.00 H new ATOM 0 HA LEU B 6 3.293 -0.207 -7.000 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.822 0.813 -5.577 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.989 -0.359 -4.996 1.00 0.00 H new ATOM 0 HG LEU B 6 2.557 2.576 -5.462 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.580 2.718 -2.950 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.989 2.214 -3.569 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.094 1.007 -2.870 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.629 2.202 -4.163 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.267 0.460 -4.108 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.596 1.252 -5.667 1.00 0.00 H new ATOM 416 N CYS B 7 0.810 -1.718 -6.978 1.00 0.00 N ATOM 417 CA CYS B 7 -0.407 -2.506 -7.289 1.00 0.00 C ATOM 418 C CYS B 7 -0.154 -3.804 -8.077 1.00 0.00 C ATOM 419 O CYS B 7 -0.883 -4.783 -7.898 1.00 0.00 O ATOM 420 CB CYS B 7 -1.449 -1.628 -7.995 1.00 0.00 C ATOM 421 SG CYS B 7 -3.139 -2.265 -7.862 1.00 0.00 S ATOM 0 H CYS B 7 1.185 -1.954 -6.059 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.794 -2.835 -6.325 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.413 -0.624 -7.572 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.184 -1.540 -9.049 1.00 0.00 H new ATOM 426 N GLY B 8 0.904 -3.858 -8.896 1.00 0.00 N ATOM 427 CA GLY B 8 1.326 -5.044 -9.665 1.00 0.00 C ATOM 428 C GLY B 8 2.027 -6.071 -8.777 1.00 0.00 C ATOM 429 O GLY B 8 3.248 -6.202 -8.832 1.00 0.00 O ATOM 0 H GLY B 8 1.512 -3.053 -9.049 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.456 -5.502 -10.135 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.997 -4.738 -10.468 1.00 0.00 H new ATOM 433 N SER B 9 1.250 -6.707 -7.896 1.00 0.00 N ATOM 434 CA SER B 9 1.665 -7.576 -6.768 1.00 0.00 C ATOM 435 C SER B 9 2.226 -6.775 -5.568 1.00 0.00 C ATOM 436 O SER B 9 2.523 -7.340 -4.514 1.00 0.00 O ATOM 437 CB SER B 9 2.649 -8.685 -7.193 1.00 0.00 C ATOM 438 OG SER B 9 2.120 -9.482 -8.250 1.00 0.00 O ATOM 0 H SER B 9 0.234 -6.628 -7.948 1.00 0.00 H new ATOM 0 HA SER B 9 0.749 -8.065 -6.436 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.589 -8.235 -7.512 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.874 -9.320 -6.336 1.00 0.00 H new ATOM 0 HG SER B 9 2.770 -10.173 -8.495 1.00 0.00 H new ATOM 444 N HIS B 10 2.363 -5.452 -5.716 1.00 0.00 N ATOM 445 CA HIS B 10 2.875 -4.508 -4.721 1.00 0.00 C ATOM 446 C HIS B 10 1.779 -4.012 -3.737 1.00 0.00 C ATOM 447 O HIS B 10 0.781 -4.693 -3.489 1.00 0.00 O ATOM 448 CB HIS B 10 3.580 -3.370 -5.486 1.00 0.00 C ATOM 449 CG HIS B 10 4.801 -2.877 -4.773 1.00 0.00 C ATOM 450 ND1 HIS B 10 4.823 -2.032 -3.667 1.00 0.00 N ATOM 451 CD2 HIS B 10 6.064 -3.271 -5.061 1.00 0.00 C ATOM 452 CE1 HIS B 10 6.120 -1.913 -3.334 1.00 0.00 C ATOM 453 NE2 HIS B 10 6.892 -2.651 -4.152 1.00 0.00 N ATOM 0 H HIS B 10 2.104 -4.986 -6.586 1.00 0.00 H new ATOM 0 HA HIS B 10 3.594 -5.004 -4.068 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.859 -3.721 -6.479 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.884 -2.543 -5.625 1.00 0.00 H new ATOM 0 HD2 HIS B 10 6.364 -3.943 -5.852 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.492 -1.307 -2.521 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.907 -2.736 -4.107 1.00 0.00 H new ATOM 461 N LEU B 11 1.962 -2.817 -3.156 1.00 0.00 N ATOM 462 CA LEU B 11 1.023 -2.021 -2.343 1.00 0.00 C ATOM 463 C LEU B 11 0.913 -2.589 -0.923 1.00 0.00 C ATOM 464 O LEU B 11 1.246 -1.908 0.038 1.00 0.00 O ATOM 465 CB LEU B 11 -0.333 -1.888 -3.068 1.00 0.00 C ATOM 466 CG LEU B 11 -1.074 -0.556 -2.836 1.00 0.00 C ATOM 467 CD1 LEU B 11 -2.439 -0.645 -3.527 1.00 0.00 C ATOM 468 CD2 LEU B 11 -1.270 -0.190 -1.360 1.00 0.00 C ATOM 0 H LEU B 11 2.856 -2.335 -3.251 1.00 0.00 H new ATOM 0 HA LEU B 11 1.409 -1.008 -2.227 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.168 -2.012 -4.138 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.979 -2.705 -2.748 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.451 0.235 -3.254 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.984 0.287 -3.377 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.296 -0.814 -4.594 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.009 -1.471 -3.102 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.799 0.760 -1.288 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.852 -0.968 -0.866 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.298 -0.102 -0.875 1.00 0.00 H new ATOM 480 N VAL B 12 0.589 -3.875 -0.811 1.00 0.00 N ATOM 481 CA VAL B 12 0.814 -4.694 0.395 1.00 0.00 C ATOM 482 C VAL B 12 2.301 -4.680 0.781 1.00 0.00 C ATOM 483 O VAL B 12 2.639 -4.517 1.951 1.00 0.00 O ATOM 484 CB VAL B 12 0.371 -6.151 0.114 1.00 0.00 C ATOM 485 CG1 VAL B 12 0.796 -7.175 1.183 1.00 0.00 C ATOM 486 CG2 VAL B 12 -1.152 -6.233 -0.070 1.00 0.00 C ATOM 0 H VAL B 12 0.152 -4.397 -1.571 1.00 0.00 H new ATOM 0 HA VAL B 12 0.232 -4.280 1.218 1.00 0.00 H new ATOM 0 HB VAL B 12 0.893 -6.421 -0.804 1.00 0.00 H new ATOM 0 HG11 VAL B 12 0.441 -8.166 0.899 1.00 0.00 H new ATOM 0 HG12 VAL B 12 1.883 -7.188 1.262 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.365 -6.897 2.145 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.440 -7.266 -0.266 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.647 -5.884 0.836 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.451 -5.607 -0.911 1.00 0.00 H new ATOM 496 N GLU B 13 3.176 -4.815 -0.221 1.00 0.00 N ATOM 497 CA GLU B 13 4.634 -4.741 -0.084 1.00 0.00 C ATOM 498 C GLU B 13 5.074 -3.345 0.384 1.00 0.00 C ATOM 499 O GLU B 13 5.869 -3.226 1.313 1.00 0.00 O ATOM 500 CB GLU B 13 5.303 -5.059 -1.433 1.00 0.00 C ATOM 501 CG GLU B 13 4.924 -6.408 -2.061 1.00 0.00 C ATOM 502 CD GLU B 13 5.440 -7.598 -1.239 1.00 0.00 C ATOM 503 OE1 GLU B 13 6.636 -7.952 -1.369 1.00 0.00 O ATOM 504 OE2 GLU B 13 4.653 -8.195 -0.468 1.00 0.00 O1- ATOM 0 H GLU B 13 2.879 -4.984 -1.182 1.00 0.00 H new ATOM 0 HA GLU B 13 4.941 -5.473 0.663 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.051 -4.267 -2.138 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.384 -5.033 -1.297 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.840 -6.473 -2.150 1.00 0.00 H new ATOM 0 HG3 GLU B 13 5.330 -6.463 -3.071 1.00 0.00 H new ATOM 511 N ALA B 14 4.521 -2.283 -0.219 1.00 0.00 N ATOM 512 CA ALA B 14 4.787 -0.897 0.167 1.00 0.00 C ATOM 513 C ALA B 14 4.382 -0.641 1.627 1.00 0.00 C ATOM 514 O ALA B 14 5.198 -0.171 2.423 1.00 0.00 O ATOM 515 CB ALA B 14 4.042 0.039 -0.796 1.00 0.00 C ATOM 0 H ALA B 14 3.868 -2.368 -0.998 1.00 0.00 H new ATOM 0 HA ALA B 14 5.857 -0.700 0.099 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.233 1.075 -0.517 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.391 -0.133 -1.814 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.972 -0.160 -0.741 1.00 0.00 H new ATOM 521 N LEU B 15 3.149 -1.009 1.999 1.00 0.00 N ATOM 522 CA LEU B 15 2.653 -0.907 3.371 1.00 0.00 C ATOM 523 C LEU B 15 3.555 -1.643 4.359 1.00 0.00 C ATOM 524 O LEU B 15 3.928 -1.066 5.374 1.00 0.00 O ATOM 525 CB LEU B 15 1.216 -1.441 3.472 1.00 0.00 C ATOM 526 CG LEU B 15 0.082 -0.526 2.993 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.230 -1.274 3.249 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.040 0.804 3.749 1.00 0.00 C ATOM 0 H LEU B 15 2.463 -1.389 1.347 1.00 0.00 H new ATOM 0 HA LEU B 15 2.659 0.150 3.636 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.162 -2.369 2.903 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.025 -1.695 4.515 1.00 0.00 H new ATOM 0 HG LEU B 15 0.238 -0.292 1.940 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.069 -0.659 2.923 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.229 -2.211 2.693 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.327 -1.484 4.314 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.781 1.412 3.370 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.110 0.614 4.812 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.981 1.334 3.605 1.00 0.00 H new ATOM 540 N TYR B 16 3.962 -2.876 4.055 1.00 0.00 N ATOM 541 CA TYR B 16 4.898 -3.636 4.887 1.00 0.00 C ATOM 542 C TYR B 16 6.259 -2.928 5.040 1.00 0.00 C ATOM 543 O TYR B 16 6.780 -2.840 6.153 1.00 0.00 O ATOM 544 CB TYR B 16 5.055 -5.046 4.300 1.00 0.00 C ATOM 545 CG TYR B 16 6.184 -5.828 4.940 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.010 -6.408 6.211 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.438 -5.895 4.302 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.087 -7.057 6.845 1.00 0.00 C ATOM 549 CE2 TYR B 16 8.522 -6.529 4.933 1.00 0.00 C ATOM 550 CZ TYR B 16 8.350 -7.116 6.208 1.00 0.00 C ATOM 551 OH TYR B 16 9.402 -7.731 6.818 1.00 0.00 O ATOM 0 H TYR B 16 3.652 -3.378 3.223 1.00 0.00 H new ATOM 0 HA TYR B 16 4.488 -3.707 5.895 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.122 -5.594 4.429 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.235 -4.970 3.228 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.049 -6.355 6.701 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.567 -5.457 3.323 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.950 -7.509 7.816 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.485 -6.568 4.445 1.00 0.00 H new ATOM 0 HH TYR B 16 10.191 -7.680 6.239 1.00 0.00 H new ATOM 561 N LEU B 17 6.819 -2.383 3.952 1.00 0.00 N ATOM 562 CA LEU B 17 8.114 -1.689 3.964 1.00 0.00 C ATOM 563 C LEU B 17 8.054 -0.341 4.707 1.00 0.00 C ATOM 564 O LEU B 17 9.002 -0.002 5.415 1.00 0.00 O ATOM 565 CB LEU B 17 8.616 -1.533 2.517 1.00 0.00 C ATOM 566 CG LEU B 17 9.086 -2.855 1.870 1.00 0.00 C ATOM 567 CD1 LEU B 17 9.327 -2.637 0.372 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.370 -3.402 2.514 1.00 0.00 C ATOM 0 H LEU B 17 6.382 -2.412 3.031 1.00 0.00 H new ATOM 0 HA LEU B 17 8.828 -2.294 4.523 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.817 -1.107 1.910 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.441 -0.821 2.504 1.00 0.00 H new ATOM 0 HG LEU B 17 8.297 -3.590 2.030 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.658 -3.570 -0.083 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.401 -2.311 -0.102 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.093 -1.874 0.234 1.00 0.00 H new ATOM 0 HD21 LEU B 17 10.656 -4.332 2.022 1.00 0.00 H new ATOM 0 HD22 LEU B 17 11.172 -2.672 2.404 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.194 -3.591 3.573 1.00 0.00 H new ATOM 580 N VAL B 18 6.943 0.393 4.605 1.00 0.00 N ATOM 581 CA VAL B 18 6.690 1.632 5.376 1.00 0.00 C ATOM 582 C VAL B 18 6.486 1.327 6.864 1.00 0.00 C ATOM 583 O VAL B 18 7.147 1.908 7.722 1.00 0.00 O ATOM 584 CB VAL B 18 5.450 2.379 4.833 1.00 0.00 C ATOM 585 CG1 VAL B 18 5.004 3.568 5.702 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.747 2.906 3.428 1.00 0.00 C ATOM 0 H VAL B 18 6.177 0.147 3.978 1.00 0.00 H new ATOM 0 HA VAL B 18 7.569 2.267 5.262 1.00 0.00 H new ATOM 0 HB VAL B 18 4.639 1.651 4.836 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.129 4.039 5.253 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.753 3.214 6.702 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.814 4.295 5.767 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.873 3.433 3.045 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.595 3.590 3.468 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.985 2.071 2.769 1.00 0.00 H new ATOM 596 N CYS B 19 5.555 0.415 7.162 1.00 0.00 N ATOM 597 CA CYS B 19 5.128 0.079 8.528 1.00 0.00 C ATOM 598 C CYS B 19 6.188 -0.700 9.337 1.00 0.00 C ATOM 599 O CYS B 19 6.186 -0.668 10.569 1.00 0.00 O ATOM 600 CB CYS B 19 3.805 -0.691 8.420 1.00 0.00 C ATOM 601 SG CYS B 19 2.842 -0.841 9.942 1.00 0.00 S ATOM 0 H CYS B 19 5.066 -0.123 6.447 1.00 0.00 H new ATOM 0 HA CYS B 19 4.992 1.002 9.092 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.185 -0.202 7.669 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.021 -1.694 8.051 1.00 0.00 H new ATOM 606 N GLY B 20 7.120 -1.376 8.656 1.00 0.00 N ATOM 607 CA GLY B 20 8.340 -1.977 9.216 1.00 0.00 C ATOM 608 C GLY B 20 8.151 -3.385 9.786 1.00 0.00 C ATOM 609 O GLY B 20 8.990 -4.253 9.543 1.00 0.00 O ATOM 0 H GLY B 20 7.042 -1.527 7.650 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.102 -2.013 8.438 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.721 -1.328 10.005 1.00 0.00 H new ATOM 613 N GLU B 21 7.063 -3.623 10.525 1.00 0.00 N ATOM 614 CA GLU B 21 6.767 -4.892 11.204 1.00 0.00 C ATOM 615 C GLU B 21 5.298 -4.993 11.654 1.00 0.00 C ATOM 616 O GLU B 21 4.607 -3.984 11.804 1.00 0.00 O ATOM 617 CB GLU B 21 7.737 -5.146 12.382 1.00 0.00 C ATOM 618 CG GLU B 21 7.777 -4.024 13.431 1.00 0.00 C ATOM 619 CD GLU B 21 8.682 -4.411 14.610 1.00 0.00 C ATOM 620 OE1 GLU B 21 8.232 -5.191 15.485 1.00 0.00 O1- ATOM 621 OE2 GLU B 21 9.843 -3.943 14.671 1.00 0.00 O ATOM 0 H GLU B 21 6.341 -2.918 10.673 1.00 0.00 H new ATOM 0 HA GLU B 21 6.923 -5.681 10.468 1.00 0.00 H new ATOM 0 HB2 GLU B 21 7.454 -6.076 12.875 1.00 0.00 H new ATOM 0 HB3 GLU B 21 8.742 -5.289 11.984 1.00 0.00 H new ATOM 0 HG2 GLU B 21 8.142 -3.105 12.973 1.00 0.00 H new ATOM 0 HG3 GLU B 21 6.769 -3.822 13.792 1.00 0.00 H new ATOM 628 N ARG B 22 4.830 -6.234 11.860 1.00 0.00 N ATOM 629 CA ARG B 22 3.507 -6.628 12.393 1.00 0.00 C ATOM 630 C ARG B 22 2.336 -6.440 11.400 1.00 0.00 C ATOM 631 O ARG B 22 1.183 -6.706 11.751 1.00 0.00 O ATOM 632 CB ARG B 22 3.208 -5.981 13.767 1.00 0.00 C ATOM 633 CG ARG B 22 4.365 -5.976 14.781 1.00 0.00 C ATOM 634 CD ARG B 22 4.945 -7.356 15.113 1.00 0.00 C ATOM 635 NE ARG B 22 6.266 -7.202 15.738 1.00 0.00 N ATOM 636 CZ ARG B 22 6.962 -8.088 16.431 1.00 0.00 C ATOM 637 NH1 ARG B 22 6.507 -9.289 16.722 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 8.159 -7.732 16.830 1.00 0.00 N ATOM 0 H ARG B 22 5.403 -7.050 11.645 1.00 0.00 H new ATOM 0 HA ARG B 22 3.582 -7.705 12.546 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.895 -4.951 13.600 1.00 0.00 H new ATOM 0 HB3 ARG B 22 2.362 -6.503 14.215 1.00 0.00 H new ATOM 0 HG2 ARG B 22 5.166 -5.347 14.392 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.016 -5.514 15.705 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.274 -7.891 15.786 1.00 0.00 H new ATOM 0 HD3 ARG B 22 5.029 -7.954 14.205 1.00 0.00 H new ATOM 0 HE ARG B 22 6.705 -6.289 15.622 1.00 0.00 H new ATOM 0 HH11 ARG B 22 5.578 -9.572 16.410 1.00 0.00 H new ATOM 0 HH12 ARG B 22 7.083 -9.936 17.260 1.00 0.00 H new ATOM 0 HH21 ARG B 22 8.517 -6.804 16.603 1.00 0.00 H new ATOM 0 HH22 ARG B 22 8.732 -8.383 17.367 1.00 0.00 H new ATOM 652 N GLY B 23 2.614 -6.030 10.154 1.00 0.00 N ATOM 653 CA GLY B 23 1.663 -6.021 9.032 1.00 0.00 C ATOM 654 C GLY B 23 0.807 -4.757 8.945 1.00 0.00 C ATOM 655 O GLY B 23 1.273 -3.655 9.218 1.00 0.00 O ATOM 0 H GLY B 23 3.537 -5.684 9.891 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.217 -6.136 8.100 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.006 -6.886 9.121 1.00 0.00 H new ATOM 659 N HIS B 24 -0.446 -4.921 8.525 1.00 0.00 N ATOM 660 CA HIS B 24 -1.413 -3.856 8.211 1.00 0.00 C ATOM 661 C HIS B 24 -2.821 -4.428 7.926 1.00 0.00 C ATOM 662 O HIS B 24 -2.976 -5.627 7.670 1.00 0.00 O ATOM 663 CB HIS B 24 -0.897 -2.998 7.039 1.00 0.00 C ATOM 664 CG HIS B 24 -0.463 -3.798 5.842 1.00 0.00 C ATOM 665 ND1 HIS B 24 -1.318 -4.360 4.892 1.00 0.00 N ATOM 666 CD2 HIS B 24 0.832 -4.032 5.477 1.00 0.00 C ATOM 667 CE1 HIS B 24 -0.511 -4.907 3.968 1.00 0.00 C ATOM 668 NE2 HIS B 24 0.782 -4.739 4.297 1.00 0.00 N ATOM 0 H HIS B 24 -0.842 -5.851 8.385 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.510 -3.214 9.086 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.682 -2.306 6.735 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -0.057 -2.396 7.385 1.00 0.00 H new ATOM 0 HD2 HIS B 24 1.720 -3.723 6.009 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.855 -5.414 3.079 1.00 0.00 H new ATOM 0 HE2 HIS B 24 1.585 -5.076 3.766 1.00 0.00 H new ATOM 676 N PHE B 25 -3.851 -3.575 7.984 1.00 0.00 N ATOM 677 CA PHE B 25 -5.258 -3.981 7.857 1.00 0.00 C ATOM 678 C PHE B 25 -5.783 -4.025 6.407 1.00 0.00 C ATOM 679 O PHE B 25 -6.892 -4.510 6.179 1.00 0.00 O ATOM 680 CB PHE B 25 -6.120 -3.075 8.754 1.00 0.00 C ATOM 681 CG PHE B 25 -6.073 -1.587 8.449 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.810 -1.057 7.371 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.322 -0.723 9.270 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.800 0.326 7.119 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.323 0.661 9.025 1.00 0.00 C ATOM 686 CZ PHE B 25 -6.068 1.188 7.955 1.00 0.00 C ATOM 0 H PHE B 25 -3.731 -2.572 8.122 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.328 -5.016 8.192 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.156 -3.407 8.681 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.810 -3.222 9.788 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.384 -1.716 6.736 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.744 -1.125 10.089 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.355 0.727 6.283 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -4.750 1.321 9.660 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.078 2.253 7.776 1.00 0.00 H new ATOM 696 N TYR B 26 -5.019 -3.535 5.422 1.00 0.00 N ATOM 697 CA TYR B 26 -5.442 -3.501 4.012 1.00 0.00 C ATOM 698 C TYR B 26 -5.632 -4.901 3.394 1.00 0.00 C ATOM 699 O TYR B 26 -6.604 -5.093 2.659 1.00 0.00 O ATOM 700 CB TYR B 26 -4.416 -2.690 3.201 1.00 0.00 C ATOM 701 CG TYR B 26 -4.533 -2.812 1.686 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.776 -2.641 1.042 1.00 0.00 C ATOM 703 CD2 TYR B 26 -3.402 -3.159 0.919 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.896 -2.851 -0.344 1.00 0.00 C ATOM 705 CE2 TYR B 26 -3.503 -3.319 -0.473 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.755 -3.181 -1.110 1.00 0.00 C ATOM 707 OH TYR B 26 -4.862 -3.390 -2.452 1.00 0.00 O ATOM 0 H TYR B 26 -4.088 -3.150 5.579 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.422 -3.025 3.977 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.514 -1.639 3.472 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.415 -3.004 3.497 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.642 -2.347 1.617 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.449 -3.303 1.406 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.860 -2.760 -0.823 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.623 -3.548 -1.056 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.980 -3.606 -2.821 1.00 0.00 H new ATOM 717 N THR B 27 -4.710 -5.835 3.692 1.00 0.00 N ATOM 718 CA THR B 27 -4.534 -7.196 3.122 1.00 0.00 C ATOM 719 C THR B 27 -5.714 -7.670 2.241 1.00 0.00 C ATOM 720 O THR B 27 -6.687 -8.209 2.781 1.00 0.00 O ATOM 721 CB THR B 27 -4.206 -8.213 4.230 1.00 0.00 C ATOM 722 OG1 THR B 27 -5.137 -8.112 5.287 1.00 0.00 O ATOM 723 CG2 THR B 27 -2.806 -7.982 4.804 1.00 0.00 C ATOM 0 H THR B 27 -4.002 -5.645 4.401 1.00 0.00 H new ATOM 0 HA THR B 27 -3.684 -7.131 2.443 1.00 0.00 H new ATOM 0 HB THR B 27 -4.253 -9.203 3.777 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.047 -8.115 4.923 1.00 0.00 H new ATOM 0 HG21 THR B 27 -2.607 -8.717 5.584 1.00 0.00 H new ATOM 0 HG22 THR B 27 -2.066 -8.085 4.010 1.00 0.00 H new ATOM 0 HG23 THR B 27 -2.747 -6.979 5.227 1.00 0.00 H new ATOM 731 N PRO B 28 -5.668 -7.432 0.910 1.00 0.00 N ATOM 732 CA PRO B 28 -6.819 -7.563 0.020 1.00 0.00 C ATOM 733 C PRO B 28 -7.172 -9.029 -0.266 1.00 0.00 C ATOM 734 O PRO B 28 -6.337 -9.926 -0.135 1.00 0.00 O ATOM 735 CB PRO B 28 -6.438 -6.817 -1.264 1.00 0.00 C ATOM 736 CG PRO B 28 -4.919 -6.953 -1.306 1.00 0.00 C ATOM 737 CD PRO B 28 -4.538 -6.888 0.171 1.00 0.00 C ATOM 0 HA PRO B 28 -7.713 -7.143 0.480 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -6.907 -7.261 -2.142 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -6.748 -5.773 -1.231 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -4.609 -7.892 -1.764 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -4.456 -6.150 -1.880 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -3.633 -7.464 0.365 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -4.333 -5.861 0.475 1.00 0.00 H new