USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 305 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 Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.326 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0145 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.00271 K(o=0.0027,f=-2.4!) USER MOD Single : A 18 ASN : amide:sc= -0.352 X(o=-0.35,f=-0.1) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.304 K(o=-0.3,f=-0.9!) USER MOD Single : B 4 GLN : amide:sc=-0.00136 X(o=-0.0014,f=-0.34) USER MOD Single : B 5 HIS : no HD1:sc= -7.97! C(o=-8!,f=-10!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.153 USER MOD Single : B 10 HIS :FLIP no HD1:sc= -3.39! C(o=-4.9!,f=-3.4!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 90:sc= 0.258 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -5.209 4.321 0.617 1.00 0.00 N ATOM 30 CA VAL A 3 -5.402 5.125 -0.619 1.00 0.00 C ATOM 31 C VAL A 3 -5.161 6.603 -0.305 1.00 0.00 C ATOM 32 O VAL A 3 -4.399 7.273 -0.974 1.00 0.00 O ATOM 33 CB VAL A 3 -6.830 4.936 -1.127 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.891 5.291 -2.612 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.251 3.477 -0.935 1.00 0.00 C ATOM 0 HA VAL A 3 -4.698 4.797 -1.384 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.504 5.585 -0.568 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.909 5.157 -2.977 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.590 6.329 -2.751 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.217 4.640 -3.170 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.270 3.342 -1.297 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.578 2.827 -1.494 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.205 3.221 0.124 1.00 0.00 H new ATOM 45 N GLU A 4 -5.802 7.115 0.709 1.00 0.00 N ATOM 46 CA GLU A 4 -5.606 8.546 1.067 1.00 0.00 C ATOM 47 C GLU A 4 -4.267 8.707 1.785 1.00 0.00 C ATOM 48 O GLU A 4 -3.697 9.780 1.832 1.00 0.00 O ATOM 49 CB GLU A 4 -6.740 9.003 1.987 1.00 0.00 C ATOM 50 CG GLU A 4 -8.072 8.918 1.237 1.00 0.00 C ATOM 51 CD GLU A 4 -9.136 9.715 1.993 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.233 10.907 1.757 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.835 9.119 2.796 1.00 0.00 O ATOM 0 H GLU A 4 -6.453 6.603 1.305 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.610 9.154 0.162 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.773 8.378 2.880 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.563 10.026 2.320 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.958 9.311 0.227 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.382 7.877 1.141 1.00 0.00 H new ATOM 60 N GLN A 5 -3.756 7.645 2.337 1.00 0.00 N ATOM 61 CA GLN A 5 -2.448 7.732 3.045 1.00 0.00 C ATOM 62 C GLN A 5 -1.324 7.628 2.020 1.00 0.00 C ATOM 63 O GLN A 5 -0.238 8.143 2.209 1.00 0.00 O ATOM 64 CB GLN A 5 -2.329 6.589 4.054 1.00 0.00 C ATOM 65 CG GLN A 5 -1.022 6.734 4.837 1.00 0.00 C ATOM 66 CD GLN A 5 -1.058 5.820 6.063 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.682 4.667 5.987 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.497 6.288 7.199 1.00 0.00 N ATOM 0 H GLN A 5 -4.186 6.720 2.330 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.380 8.682 3.575 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.178 6.603 4.737 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.351 5.630 3.537 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.175 6.475 4.202 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.884 7.770 5.146 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.813 7.256 7.264 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.524 5.686 8.022 1.00 0.00 H new ATOM 77 N CYS A 6 -1.585 6.970 0.928 1.00 0.00 N ATOM 78 CA CYS A 6 -0.547 6.829 -0.128 1.00 0.00 C ATOM 79 C CYS A 6 -0.850 7.811 -1.253 1.00 0.00 C ATOM 80 O CYS A 6 0.032 8.291 -1.935 1.00 0.00 O ATOM 81 CB CYS A 6 -0.576 5.403 -0.680 1.00 0.00 C ATOM 82 SG CYS A 6 -0.039 4.249 0.606 1.00 0.00 S ATOM 0 H CYS A 6 -2.477 6.521 0.720 1.00 0.00 H new ATOM 0 HA CYS A 6 0.438 7.037 0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.583 5.151 -1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.076 5.325 -1.550 1.00 0.00 H new ATOM 87 N CYS A 7 -2.100 8.110 -1.444 1.00 0.00 N ATOM 88 CA CYS A 7 -2.490 9.058 -2.520 1.00 0.00 C ATOM 89 C CYS A 7 -2.592 10.467 -1.936 1.00 0.00 C ATOM 90 O CYS A 7 -1.975 11.395 -2.420 1.00 0.00 O ATOM 91 CB CYS A 7 -3.835 8.620 -3.098 1.00 0.00 C ATOM 92 SG CYS A 7 -4.102 9.426 -4.696 1.00 0.00 S ATOM 0 H CYS A 7 -2.875 7.736 -0.897 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.743 9.061 -3.314 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.855 7.537 -3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.640 8.879 -2.410 1.00 0.00 H new ATOM 97 N THR A 8 -3.350 10.634 -0.887 1.00 0.00 N ATOM 98 CA THR A 8 -3.466 11.982 -0.266 1.00 0.00 C ATOM 99 C THR A 8 -2.170 12.269 0.509 1.00 0.00 C ATOM 100 O THR A 8 -1.904 13.388 0.902 1.00 0.00 O ATOM 101 CB THR A 8 -4.704 12.005 0.658 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.734 12.753 0.030 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.377 12.644 2.015 1.00 0.00 C ATOM 0 H THR A 8 -3.892 9.898 -0.435 1.00 0.00 H new ATOM 0 HA THR A 8 -3.598 12.757 -1.021 1.00 0.00 H new ATOM 0 HB THR A 8 -5.024 10.977 0.831 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.524 12.771 0.609 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.269 12.645 2.641 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.589 12.072 2.506 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.040 13.669 1.863 1.00 0.00 H new ATOM 111 N SER A 9 -1.363 11.262 0.721 1.00 0.00 N ATOM 112 CA SER A 9 -0.082 11.460 1.457 1.00 0.00 C ATOM 113 C SER A 9 0.966 10.491 0.899 1.00 0.00 C ATOM 114 O SER A 9 0.987 10.205 -0.282 1.00 0.00 O ATOM 115 CB SER A 9 -0.301 11.181 2.945 1.00 0.00 C ATOM 116 OG SER A 9 0.881 11.511 3.663 1.00 0.00 O ATOM 0 H SER A 9 -1.539 10.306 0.413 1.00 0.00 H new ATOM 0 HA SER A 9 0.263 12.486 1.333 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.142 11.767 3.317 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.552 10.131 3.097 1.00 0.00 H new ATOM 0 HG SER A 9 0.744 11.335 4.617 1.00 0.00 H new ATOM 122 N ILE A 10 1.830 9.972 1.732 1.00 0.00 N ATOM 123 CA ILE A 10 2.858 9.014 1.228 1.00 0.00 C ATOM 124 C ILE A 10 2.937 7.809 2.157 1.00 0.00 C ATOM 125 O ILE A 10 2.563 7.875 3.310 1.00 0.00 O ATOM 126 CB ILE A 10 4.242 9.664 1.193 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.181 11.020 0.515 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.203 8.781 0.425 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.225 12.094 1.588 1.00 0.00 C ATOM 0 H ILE A 10 1.869 10.168 2.732 1.00 0.00 H new ATOM 0 HA ILE A 10 2.566 8.714 0.222 1.00 0.00 H new ATOM 0 HB ILE A 10 4.584 9.790 2.220 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.017 11.138 -0.174 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.268 11.109 -0.074 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.188 9.248 0.403 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.273 7.809 0.913 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.841 8.649 -0.595 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.182 13.078 1.120 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.374 11.974 2.258 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.150 12.003 2.157 1.00 0.00 H new ATOM 141 N CYS A 11 3.449 6.713 1.672 1.00 0.00 N ATOM 142 CA CYS A 11 3.577 5.517 2.552 1.00 0.00 C ATOM 143 C CYS A 11 4.840 4.742 2.203 1.00 0.00 C ATOM 144 O CYS A 11 5.424 4.907 1.152 1.00 0.00 O ATOM 145 CB CYS A 11 2.382 4.589 2.383 1.00 0.00 C ATOM 146 SG CYS A 11 1.968 4.451 0.628 1.00 0.00 S ATOM 0 H CYS A 11 3.781 6.593 0.715 1.00 0.00 H new ATOM 0 HA CYS A 11 3.623 5.867 3.583 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.612 3.605 2.792 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.528 4.974 2.940 1.00 0.00 H new ATOM 151 N SER A 12 5.243 3.878 3.083 1.00 0.00 N ATOM 152 CA SER A 12 6.458 3.055 2.832 1.00 0.00 C ATOM 153 C SER A 12 6.029 1.610 2.593 1.00 0.00 C ATOM 154 O SER A 12 5.105 1.120 3.211 1.00 0.00 O ATOM 155 CB SER A 12 7.383 3.116 4.049 1.00 0.00 C ATOM 156 OG SER A 12 6.915 2.211 5.040 1.00 0.00 O ATOM 0 H SER A 12 4.781 3.702 3.975 1.00 0.00 H new ATOM 0 HA SER A 12 6.990 3.437 1.961 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.402 2.860 3.759 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.410 4.129 4.449 1.00 0.00 H new ATOM 0 HG SER A 12 7.506 2.246 5.821 1.00 0.00 H new ATOM 162 N LEU A 13 6.681 0.924 1.699 1.00 0.00 N ATOM 163 CA LEU A 13 6.289 -0.484 1.431 1.00 0.00 C ATOM 164 C LEU A 13 6.105 -1.202 2.757 1.00 0.00 C ATOM 165 O LEU A 13 5.225 -2.024 2.918 1.00 0.00 O ATOM 166 CB LEU A 13 7.353 -1.189 0.579 1.00 0.00 C ATOM 167 CG LEU A 13 8.555 -1.595 1.436 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.371 -2.657 0.695 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.431 -0.371 1.688 1.00 0.00 C ATOM 0 H LEU A 13 7.463 1.275 1.146 1.00 0.00 H new ATOM 0 HA LEU A 13 5.353 -0.501 0.873 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.922 -2.072 0.108 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.680 -0.528 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 13 8.207 -1.999 2.387 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.228 -2.948 1.303 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.746 -3.530 0.507 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.721 -2.250 -0.254 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.288 -0.656 2.298 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.780 0.029 0.736 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.851 0.390 2.210 1.00 0.00 H new ATOM 181 N TYR A 14 6.912 -0.878 3.720 1.00 0.00 N ATOM 182 CA TYR A 14 6.762 -1.521 5.051 1.00 0.00 C ATOM 183 C TYR A 14 5.302 -1.372 5.467 1.00 0.00 C ATOM 184 O TYR A 14 4.676 -2.297 5.943 1.00 0.00 O ATOM 185 CB TYR A 14 7.667 -0.824 6.070 1.00 0.00 C ATOM 186 CG TYR A 14 8.150 -1.830 7.086 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.241 -2.657 6.789 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.507 -1.935 8.327 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.690 -3.591 7.733 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.956 -2.869 9.271 1.00 0.00 C ATOM 191 CZ TYR A 14 9.047 -3.697 8.974 1.00 0.00 C ATOM 192 OH TYR A 14 9.490 -4.616 9.903 1.00 0.00 O ATOM 0 H TYR A 14 7.668 -0.198 3.646 1.00 0.00 H new ATOM 0 HA TYR A 14 7.045 -2.573 5.006 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.517 -0.366 5.564 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.122 -0.022 6.568 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.736 -2.575 5.833 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.666 -1.297 8.556 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.531 -4.229 7.504 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.461 -2.951 10.227 1.00 0.00 H new ATOM 0 HH TYR A 14 8.936 -4.559 10.709 1.00 0.00 H new ATOM 202 N GLN A 15 4.753 -0.206 5.256 1.00 0.00 N ATOM 203 CA GLN A 15 3.326 0.029 5.597 1.00 0.00 C ATOM 204 C GLN A 15 2.466 -0.705 4.578 1.00 0.00 C ATOM 205 O GLN A 15 1.345 -1.093 4.842 1.00 0.00 O ATOM 206 CB GLN A 15 3.040 1.530 5.521 1.00 0.00 C ATOM 207 CG GLN A 15 3.687 2.240 6.711 1.00 0.00 C ATOM 208 CD GLN A 15 3.237 3.702 6.743 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.402 4.419 5.775 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.675 4.178 7.820 1.00 0.00 N ATOM 0 H GLN A 15 5.238 0.598 4.859 1.00 0.00 H new ATOM 0 HA GLN A 15 3.105 -0.332 6.602 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.429 1.937 4.587 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.964 1.705 5.522 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.408 1.743 7.640 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.773 2.185 6.634 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.537 3.576 8.632 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.374 5.152 7.850 1.00 0.00 H new ATOM 219 N LEU A 16 3.001 -0.903 3.411 1.00 0.00 N ATOM 220 CA LEU A 16 2.263 -1.616 2.349 1.00 0.00 C ATOM 221 C LEU A 16 2.307 -3.108 2.650 1.00 0.00 C ATOM 222 O LEU A 16 1.379 -3.841 2.371 1.00 0.00 O ATOM 223 CB LEU A 16 2.942 -1.327 1.007 1.00 0.00 C ATOM 224 CG LEU A 16 2.914 0.183 0.702 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.727 0.383 -0.797 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.755 0.872 1.438 1.00 0.00 C ATOM 0 H LEU A 16 3.936 -0.593 3.147 1.00 0.00 H new ATOM 0 HA LEU A 16 1.225 -1.287 2.306 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.973 -1.680 1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.436 -1.874 0.212 1.00 0.00 H new ATOM 0 HG LEU A 16 3.854 0.621 1.038 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.706 1.449 -1.022 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.553 -0.085 -1.332 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.788 -0.072 -1.110 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.758 1.937 1.205 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.809 0.434 1.119 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.874 0.735 2.513 1.00 0.00 H new ATOM 238 N GLU A 17 3.380 -3.560 3.238 1.00 0.00 N ATOM 239 CA GLU A 17 3.483 -4.998 3.582 1.00 0.00 C ATOM 240 C GLU A 17 2.400 -5.319 4.603 1.00 0.00 C ATOM 241 O GLU A 17 1.994 -6.452 4.765 1.00 0.00 O ATOM 242 CB GLU A 17 4.864 -5.289 4.171 1.00 0.00 C ATOM 243 CG GLU A 17 5.922 -5.160 3.073 1.00 0.00 C ATOM 244 CD GLU A 17 7.008 -6.215 3.282 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.229 -6.594 4.420 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.602 -6.628 2.299 1.00 0.00 O ATOM 0 H GLU A 17 4.188 -2.992 3.494 1.00 0.00 H new ATOM 0 HA GLU A 17 3.351 -5.613 2.692 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.079 -4.594 4.982 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.886 -6.292 4.597 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.461 -5.287 2.093 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.361 -4.163 3.092 1.00 0.00 H new ATOM 253 N ASN A 18 1.916 -4.316 5.287 1.00 0.00 N ATOM 254 CA ASN A 18 0.841 -4.554 6.289 1.00 0.00 C ATOM 255 C ASN A 18 -0.468 -4.864 5.557 1.00 0.00 C ATOM 256 O ASN A 18 -1.471 -5.186 6.163 1.00 0.00 O ATOM 257 CB ASN A 18 0.661 -3.303 7.153 1.00 0.00 C ATOM 258 CG ASN A 18 1.390 -3.493 8.485 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.154 -2.644 8.898 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.185 -4.580 9.177 1.00 0.00 N ATOM 0 H ASN A 18 2.219 -3.346 5.194 1.00 0.00 H new ATOM 0 HA ASN A 18 1.113 -5.395 6.926 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.054 -2.429 6.633 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.399 -3.119 7.329 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.667 -4.717 10.066 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.543 -5.292 8.829 1.00 0.00 H new ATOM 267 N TYR A 19 -0.465 -4.770 4.252 1.00 0.00 N ATOM 268 CA TYR A 19 -1.702 -5.059 3.474 1.00 0.00 C ATOM 269 C TYR A 19 -1.570 -6.423 2.790 1.00 0.00 C ATOM 270 O TYR A 19 -2.453 -6.856 2.076 1.00 0.00 O ATOM 271 CB TYR A 19 -1.891 -3.975 2.410 1.00 0.00 C ATOM 272 CG TYR A 19 -2.121 -2.642 3.080 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.028 -1.858 3.472 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.426 -2.187 3.305 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.241 -0.620 4.089 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.638 -0.949 3.925 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.546 -0.164 4.317 1.00 0.00 C ATOM 278 OH TYR A 19 -2.755 1.056 4.925 1.00 0.00 O ATOM 0 H TYR A 19 0.345 -4.504 3.692 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.561 -5.072 4.145 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.011 -3.924 1.768 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.738 -4.223 1.770 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.021 -2.209 3.298 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.269 -2.790 3.001 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.398 -0.015 4.390 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.645 -0.599 4.101 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.718 1.220 5.006 1.00 0.00 H new ATOM 288 N CYS A 20 -0.474 -7.100 2.998 1.00 0.00 N ATOM 289 CA CYS A 20 -0.283 -8.431 2.356 1.00 0.00 C ATOM 290 C CYS A 20 -1.437 -9.360 2.740 1.00 0.00 C ATOM 291 O CYS A 20 -1.973 -9.284 3.828 1.00 0.00 O ATOM 292 CB CYS A 20 1.039 -9.037 2.825 1.00 0.00 C ATOM 293 SG CYS A 20 2.396 -7.913 2.410 1.00 0.00 S ATOM 0 H CYS A 20 0.299 -6.788 3.586 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.264 -8.310 1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.011 -9.210 3.901 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.196 -10.006 2.351 1.00 0.00 H new ATOM 352 N ASN B 3 9.211 6.328 0.800 1.00 0.00 N ATOM 353 CA ASN B 3 7.810 6.835 0.777 1.00 0.00 C ATOM 354 C ASN B 3 7.474 7.270 -0.652 1.00 0.00 C ATOM 355 O ASN B 3 8.293 7.842 -1.344 1.00 0.00 O ATOM 356 CB ASN B 3 7.640 8.023 1.741 1.00 0.00 C ATOM 357 CG ASN B 3 8.618 7.892 2.912 1.00 0.00 C ATOM 358 OD1 ASN B 3 8.838 6.809 3.417 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.218 8.958 3.367 1.00 0.00 N ATOM 0 HA ASN B 3 7.134 6.043 1.100 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.817 8.959 1.212 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.616 8.056 2.114 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.872 8.882 4.146 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.033 9.867 2.943 1.00 0.00 H new ATOM 366 N GLN B 4 6.278 7.005 -1.100 1.00 0.00 N ATOM 367 CA GLN B 4 5.892 7.405 -2.483 1.00 0.00 C ATOM 368 C GLN B 4 4.381 7.620 -2.551 1.00 0.00 C ATOM 369 O GLN B 4 3.610 6.869 -1.984 1.00 0.00 O ATOM 370 CB GLN B 4 6.291 6.300 -3.463 1.00 0.00 C ATOM 371 CG GLN B 4 6.676 6.919 -4.808 1.00 0.00 C ATOM 372 CD GLN B 4 6.862 5.811 -5.845 1.00 0.00 C ATOM 373 OE1 GLN B 4 5.996 5.581 -6.668 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.960 5.107 -5.841 1.00 0.00 N ATOM 0 H GLN B 4 5.550 6.528 -0.568 1.00 0.00 H new ATOM 0 HA GLN B 4 6.403 8.331 -2.747 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.128 5.729 -3.061 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.464 5.602 -3.596 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.902 7.612 -5.136 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.596 7.494 -4.706 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.687 5.299 -5.151 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.092 4.364 -6.528 1.00 0.00 H new ATOM 383 N HIS B 5 3.953 8.644 -3.237 1.00 0.00 N ATOM 384 CA HIS B 5 2.492 8.909 -3.342 1.00 0.00 C ATOM 385 C HIS B 5 1.874 7.914 -4.323 1.00 0.00 C ATOM 386 O HIS B 5 2.259 7.840 -5.473 1.00 0.00 O ATOM 387 CB HIS B 5 2.260 10.326 -3.862 1.00 0.00 C ATOM 388 CG HIS B 5 2.727 11.337 -2.850 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.830 12.097 -2.130 1.00 0.00 N ATOM 390 CD2 HIS B 5 3.985 11.716 -2.468 1.00 0.00 C ATOM 391 CE1 HIS B 5 2.554 12.906 -1.345 1.00 0.00 C ATOM 392 NE2 HIS B 5 3.878 12.710 -1.517 1.00 0.00 N ATOM 0 H HIS B 5 4.552 9.308 -3.729 1.00 0.00 H new ATOM 0 HA HIS B 5 2.034 8.803 -2.359 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.795 10.468 -4.801 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.201 10.475 -4.072 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.909 11.305 -2.848 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.131 13.625 -0.660 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.640 13.195 -1.043 1.00 0.00 H new ATOM 400 N LEU B 6 0.923 7.147 -3.879 1.00 0.00 N ATOM 401 CA LEU B 6 0.280 6.151 -4.778 1.00 0.00 C ATOM 402 C LEU B 6 -1.238 6.302 -4.700 1.00 0.00 C ATOM 403 O LEU B 6 -1.748 7.052 -3.898 1.00 0.00 O ATOM 404 CB LEU B 6 0.683 4.752 -4.330 1.00 0.00 C ATOM 405 CG LEU B 6 1.793 4.211 -5.228 1.00 0.00 C ATOM 406 CD1 LEU B 6 2.798 5.305 -5.569 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.513 3.088 -4.500 1.00 0.00 C ATOM 0 H LEU B 6 0.560 7.166 -2.926 1.00 0.00 H new ATOM 0 HA LEU B 6 0.602 6.314 -5.807 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.023 4.777 -3.295 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.180 4.088 -4.366 1.00 0.00 H new ATOM 0 HG LEU B 6 1.347 3.846 -6.153 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.579 4.895 -6.209 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.290 6.116 -6.090 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.245 5.687 -4.651 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.308 2.695 -5.133 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.943 3.471 -3.574 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.805 2.292 -4.269 1.00 0.00 H new ATOM 419 N CYS B 7 -1.975 5.602 -5.522 1.00 0.00 N ATOM 420 CA CYS B 7 -3.462 5.745 -5.462 1.00 0.00 C ATOM 421 C CYS B 7 -4.170 4.465 -5.919 1.00 0.00 C ATOM 422 O CYS B 7 -4.738 3.741 -5.127 1.00 0.00 O ATOM 423 CB CYS B 7 -3.901 6.906 -6.361 1.00 0.00 C ATOM 424 SG CYS B 7 -2.933 8.385 -5.974 1.00 0.00 S ATOM 0 H CYS B 7 -1.621 4.948 -6.221 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.738 5.939 -4.426 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.767 6.637 -7.409 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.962 7.108 -6.217 1.00 0.00 H new ATOM 429 N GLY B 8 -4.175 4.205 -7.191 1.00 0.00 N ATOM 430 CA GLY B 8 -4.888 2.995 -7.704 1.00 0.00 C ATOM 431 C GLY B 8 -3.900 1.911 -8.151 1.00 0.00 C ATOM 432 O GLY B 8 -3.269 1.261 -7.343 1.00 0.00 O ATOM 0 H GLY B 8 -3.718 4.774 -7.903 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.539 2.597 -6.926 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.527 3.275 -8.542 1.00 0.00 H new ATOM 436 N SER B 9 -3.781 1.701 -9.438 1.00 0.00 N ATOM 437 CA SER B 9 -2.855 0.648 -9.946 1.00 0.00 C ATOM 438 C SER B 9 -1.526 0.762 -9.224 1.00 0.00 C ATOM 439 O SER B 9 -1.013 -0.186 -8.665 1.00 0.00 O ATOM 440 CB SER B 9 -2.641 0.838 -11.448 1.00 0.00 C ATOM 441 OG SER B 9 -3.387 1.965 -11.891 1.00 0.00 O ATOM 0 H SER B 9 -4.287 2.216 -10.159 1.00 0.00 H new ATOM 0 HA SER B 9 -3.285 -0.337 -9.766 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.582 0.982 -11.660 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.955 -0.055 -11.988 1.00 0.00 H new ATOM 0 HG SER B 9 -3.250 2.090 -12.853 1.00 0.00 H new ATOM 447 N HIS B 10 -0.968 1.927 -9.225 1.00 0.00 N ATOM 448 CA HIS B 10 0.335 2.125 -8.536 1.00 0.00 C ATOM 449 C HIS B 10 0.199 1.840 -7.025 1.00 0.00 C ATOM 450 O HIS B 10 1.175 1.836 -6.304 1.00 0.00 O ATOM 451 CB HIS B 10 0.862 3.552 -8.768 1.00 0.00 C ATOM 452 CG HIS B 10 -0.258 4.519 -9.054 1.00 0.00 C ATOM 453 ND1 HIS B 10 -1.527 4.619 -8.553 1.00 0.00 N flip ATOM 454 CD2 HIS B 10 -0.094 5.539 -9.967 1.00 0.00 C flip ATOM 455 CE1 HIS B 10 -2.152 5.699 -9.148 1.00 0.00 C flip ATOM 456 NE2 HIS B 10 -1.245 6.222 -9.995 1.00 0.00 N flip ATOM 0 H HIS B 10 -1.354 2.758 -9.673 1.00 0.00 H new ATOM 0 HA HIS B 10 1.053 1.421 -8.957 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.414 3.884 -7.889 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.563 3.550 -9.602 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.792 5.747 -10.548 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -3.158 6.050 -8.971 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -1.414 7.037 -10.584 1.00 0.00 H new ATOM 464 N LEU B 11 -0.985 1.533 -6.546 1.00 0.00 N ATOM 465 CA LEU B 11 -1.143 1.191 -5.104 1.00 0.00 C ATOM 466 C LEU B 11 -1.168 -0.310 -5.031 1.00 0.00 C ATOM 467 O LEU B 11 -0.447 -0.938 -4.282 1.00 0.00 O ATOM 468 CB LEU B 11 -2.464 1.735 -4.546 1.00 0.00 C ATOM 469 CG LEU B 11 -2.209 2.979 -3.696 1.00 0.00 C ATOM 470 CD1 LEU B 11 -3.485 3.350 -2.946 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.110 2.684 -2.675 1.00 0.00 C ATOM 0 H LEU B 11 -1.845 1.506 -7.094 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.332 1.627 -4.521 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -3.140 1.979 -5.366 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.955 0.970 -3.945 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.903 3.800 -4.344 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.305 4.237 -2.339 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -4.281 3.555 -3.662 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.781 2.523 -2.301 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.929 3.572 -2.069 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.423 1.863 -2.031 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.194 2.407 -3.196 1.00 0.00 H new ATOM 483 N VAL B 12 -1.973 -0.883 -5.859 1.00 0.00 N ATOM 484 CA VAL B 12 -2.042 -2.346 -5.920 1.00 0.00 C ATOM 485 C VAL B 12 -0.698 -2.809 -6.440 1.00 0.00 C ATOM 486 O VAL B 12 -0.218 -3.881 -6.131 1.00 0.00 O ATOM 487 CB VAL B 12 -3.152 -2.757 -6.890 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.380 -1.877 -6.658 1.00 0.00 C ATOM 489 CG2 VAL B 12 -2.673 -2.581 -8.338 1.00 0.00 C ATOM 0 H VAL B 12 -2.593 -0.392 -6.503 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.260 -2.786 -4.947 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.407 -3.803 -6.718 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.172 -2.168 -7.348 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.728 -2.001 -5.633 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.117 -0.833 -6.828 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.468 -2.876 -9.023 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.414 -1.537 -8.511 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.797 -3.206 -8.510 1.00 0.00 H new ATOM 499 N GLU B 13 -0.084 -1.973 -7.226 1.00 0.00 N ATOM 500 CA GLU B 13 1.235 -2.317 -7.773 1.00 0.00 C ATOM 501 C GLU B 13 2.236 -2.209 -6.632 1.00 0.00 C ATOM 502 O GLU B 13 3.010 -3.109 -6.373 1.00 0.00 O ATOM 503 CB GLU B 13 1.604 -1.350 -8.897 1.00 0.00 C ATOM 504 CG GLU B 13 0.801 -1.704 -10.151 1.00 0.00 C ATOM 505 CD GLU B 13 1.733 -1.734 -11.364 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.407 -0.743 -11.592 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.755 -2.746 -12.044 1.00 0.00 O ATOM 0 H GLU B 13 -0.449 -1.064 -7.509 1.00 0.00 H new ATOM 0 HA GLU B 13 1.234 -3.325 -8.188 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.394 -0.324 -8.594 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.672 -1.408 -9.106 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.319 -2.674 -10.025 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.008 -0.972 -10.306 1.00 0.00 H new ATOM 514 N ALA B 14 2.193 -1.113 -5.920 1.00 0.00 N ATOM 515 CA ALA B 14 3.098 -0.939 -4.765 1.00 0.00 C ATOM 516 C ALA B 14 2.885 -2.112 -3.815 1.00 0.00 C ATOM 517 O ALA B 14 3.817 -2.769 -3.395 1.00 0.00 O ATOM 518 CB ALA B 14 2.727 0.355 -4.052 1.00 0.00 C ATOM 0 H ALA B 14 1.563 -0.331 -6.097 1.00 0.00 H new ATOM 0 HA ALA B 14 4.138 -0.900 -5.088 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.385 0.500 -3.196 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.836 1.194 -4.740 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.694 0.298 -3.710 1.00 0.00 H new ATOM 524 N LEU B 15 1.652 -2.387 -3.483 1.00 0.00 N ATOM 525 CA LEU B 15 1.370 -3.527 -2.571 1.00 0.00 C ATOM 526 C LEU B 15 1.864 -4.805 -3.235 1.00 0.00 C ATOM 527 O LEU B 15 2.604 -5.577 -2.663 1.00 0.00 O ATOM 528 CB LEU B 15 -0.138 -3.640 -2.316 1.00 0.00 C ATOM 529 CG LEU B 15 -0.696 -2.431 -1.535 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.594 -2.951 -0.417 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.406 -1.583 -0.887 1.00 0.00 C ATOM 0 H LEU B 15 0.832 -1.872 -3.804 1.00 0.00 H new ATOM 0 HA LEU B 15 1.876 -3.369 -1.619 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.659 -3.725 -3.269 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.342 -4.554 -1.759 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.234 -1.805 -2.247 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.998 -2.110 0.146 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.414 -3.527 -0.847 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.013 -3.589 0.249 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.045 -0.748 -0.352 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.974 -2.197 -0.188 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.073 -1.201 -1.660 1.00 0.00 H new ATOM 543 N TYR B 16 1.464 -5.025 -4.450 1.00 0.00 N ATOM 544 CA TYR B 16 1.919 -6.248 -5.165 1.00 0.00 C ATOM 545 C TYR B 16 3.446 -6.292 -5.141 1.00 0.00 C ATOM 546 O TYR B 16 4.052 -7.335 -5.284 1.00 0.00 O ATOM 547 CB TYR B 16 1.420 -6.212 -6.615 1.00 0.00 C ATOM 548 CG TYR B 16 2.188 -7.219 -7.437 1.00 0.00 C ATOM 549 CD1 TYR B 16 1.803 -8.565 -7.435 1.00 0.00 C ATOM 550 CD2 TYR B 16 3.290 -6.806 -8.196 1.00 0.00 C ATOM 551 CE1 TYR B 16 2.520 -9.500 -8.191 1.00 0.00 C ATOM 552 CE2 TYR B 16 4.008 -7.739 -8.954 1.00 0.00 C ATOM 553 CZ TYR B 16 3.622 -9.087 -8.952 1.00 0.00 C ATOM 554 OH TYR B 16 4.329 -10.007 -9.698 1.00 0.00 O ATOM 0 H TYR B 16 0.843 -4.414 -4.981 1.00 0.00 H new ATOM 0 HA TYR B 16 1.518 -7.136 -4.677 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.354 -6.436 -6.650 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.550 -5.213 -7.031 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.952 -8.882 -6.850 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.586 -5.767 -8.197 1.00 0.00 H new ATOM 0 HE1 TYR B 16 2.224 -10.539 -8.188 1.00 0.00 H new ATOM 0 HE2 TYR B 16 4.858 -7.421 -9.539 1.00 0.00 H new ATOM 0 HH TYR B 16 5.061 -9.555 -10.166 1.00 0.00 H new ATOM 564 N LEU B 17 4.067 -5.165 -4.954 1.00 0.00 N ATOM 565 CA LEU B 17 5.553 -5.129 -4.908 1.00 0.00 C ATOM 566 C LEU B 17 6.008 -5.342 -3.470 1.00 0.00 C ATOM 567 O LEU B 17 6.936 -6.080 -3.201 1.00 0.00 O ATOM 568 CB LEU B 17 6.044 -3.769 -5.409 1.00 0.00 C ATOM 569 CG LEU B 17 7.320 -3.948 -6.231 1.00 0.00 C ATOM 570 CD1 LEU B 17 8.453 -4.427 -5.322 1.00 0.00 C ATOM 571 CD2 LEU B 17 7.080 -4.982 -7.333 1.00 0.00 C ATOM 0 H LEU B 17 3.608 -4.263 -4.830 1.00 0.00 H new ATOM 0 HA LEU B 17 5.964 -5.914 -5.543 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.273 -3.295 -6.017 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.235 -3.108 -4.564 1.00 0.00 H new ATOM 0 HG LEU B 17 7.595 -2.994 -6.682 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.362 -4.554 -5.910 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.628 -3.689 -4.539 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.178 -5.379 -4.869 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.991 -5.108 -7.918 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.803 -5.935 -6.883 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.275 -4.640 -7.984 1.00 0.00 H new ATOM 583 N VAL B 18 5.356 -4.704 -2.542 1.00 0.00 N ATOM 584 CA VAL B 18 5.742 -4.872 -1.118 1.00 0.00 C ATOM 585 C VAL B 18 5.414 -6.298 -0.673 1.00 0.00 C ATOM 586 O VAL B 18 6.156 -6.921 0.059 1.00 0.00 O ATOM 587 CB VAL B 18 4.974 -3.859 -0.265 1.00 0.00 C ATOM 588 CG1 VAL B 18 4.835 -2.550 -1.042 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.577 -4.396 0.071 1.00 0.00 C ATOM 0 H VAL B 18 4.572 -4.073 -2.709 1.00 0.00 H new ATOM 0 HA VAL B 18 6.811 -4.699 -0.997 1.00 0.00 H new ATOM 0 HB VAL B 18 5.522 -3.689 0.662 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.289 -1.825 -0.439 1.00 0.00 H new ATOM 0 HG12 VAL B 18 5.825 -2.157 -1.273 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.292 -2.733 -1.969 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.043 -3.665 0.678 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.025 -4.575 -0.851 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.670 -5.330 0.626 1.00 0.00 H new ATOM 599 N CYS B 19 4.301 -6.812 -1.115 1.00 0.00 N ATOM 600 CA CYS B 19 3.914 -8.197 -0.727 1.00 0.00 C ATOM 601 C CYS B 19 4.384 -9.177 -1.802 1.00 0.00 C ATOM 602 O CYS B 19 4.367 -10.377 -1.613 1.00 0.00 O ATOM 603 CB CYS B 19 2.393 -8.281 -0.591 1.00 0.00 C ATOM 604 SG CYS B 19 1.836 -7.090 0.653 1.00 0.00 S ATOM 0 H CYS B 19 3.642 -6.333 -1.729 1.00 0.00 H new ATOM 0 HA CYS B 19 4.379 -8.452 0.225 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.919 -8.071 -1.550 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.097 -9.290 -0.303 1.00 0.00 H new ATOM 609 N GLY B 20 4.806 -8.674 -2.929 1.00 0.00 N ATOM 610 CA GLY B 20 5.281 -9.576 -4.016 1.00 0.00 C ATOM 611 C GLY B 20 4.202 -10.615 -4.329 1.00 0.00 C ATOM 612 O GLY B 20 3.077 -10.281 -4.646 1.00 0.00 O ATOM 0 H GLY B 20 4.843 -7.678 -3.144 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.511 -8.996 -4.909 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.202 -10.074 -3.713 1.00 0.00 H new ATOM 616 N GLU B 21 4.538 -11.873 -4.246 1.00 0.00 N ATOM 617 CA GLU B 21 3.536 -12.936 -4.542 1.00 0.00 C ATOM 618 C GLU B 21 2.464 -12.956 -3.450 1.00 0.00 C ATOM 619 O GLU B 21 1.327 -13.307 -3.690 1.00 0.00 O ATOM 620 CB GLU B 21 4.237 -14.294 -4.592 1.00 0.00 C ATOM 621 CG GLU B 21 4.373 -14.746 -6.047 1.00 0.00 C ATOM 622 CD GLU B 21 5.330 -15.937 -6.124 1.00 0.00 C ATOM 623 OE1 GLU B 21 4.954 -17.004 -5.669 1.00 0.00 O ATOM 624 OE2 GLU B 21 6.421 -15.761 -6.639 1.00 0.00 O ATOM 0 H GLU B 21 5.464 -12.211 -3.986 1.00 0.00 H new ATOM 0 HA GLU B 21 3.066 -12.730 -5.504 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.221 -14.224 -4.128 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.668 -15.030 -4.023 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.397 -15.024 -6.445 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.746 -13.926 -6.660 1.00 0.00 H new ATOM 631 N ARG B 22 2.818 -12.586 -2.250 1.00 0.00 N ATOM 632 CA ARG B 22 1.817 -12.587 -1.146 1.00 0.00 C ATOM 633 C ARG B 22 0.628 -11.707 -1.535 1.00 0.00 C ATOM 634 O ARG B 22 -0.437 -11.794 -0.958 1.00 0.00 O ATOM 635 CB ARG B 22 2.465 -12.043 0.130 1.00 0.00 C ATOM 636 CG ARG B 22 3.353 -13.122 0.751 1.00 0.00 C ATOM 637 CD ARG B 22 4.795 -12.614 0.834 1.00 0.00 C ATOM 638 NE ARG B 22 5.461 -13.205 2.028 1.00 0.00 N ATOM 639 CZ ARG B 22 6.664 -12.824 2.360 1.00 0.00 C ATOM 640 NH1 ARG B 22 7.041 -11.592 2.151 1.00 0.00 N ATOM 641 NH2 ARG B 22 7.492 -13.676 2.901 1.00 0.00 N ATOM 0 H ARG B 22 3.756 -12.283 -1.986 1.00 0.00 H new ATOM 0 HA ARG B 22 1.470 -13.605 -0.969 1.00 0.00 H new ATOM 0 HB2 ARG B 22 3.057 -11.157 -0.099 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.696 -11.737 0.839 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.989 -13.379 1.746 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.311 -14.031 0.152 1.00 0.00 H new ATOM 0 HD2 ARG B 22 5.340 -12.884 -0.071 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.806 -11.526 0.900 1.00 0.00 H new ATOM 0 HE ARG B 22 4.977 -13.908 2.586 1.00 0.00 H new ATOM 0 HH11 ARG B 22 6.395 -10.926 1.728 1.00 0.00 H new ATOM 0 HH12 ARG B 22 7.982 -11.295 2.411 1.00 0.00 H new ATOM 0 HH21 ARG B 22 7.198 -14.639 3.064 1.00 0.00 H new ATOM 0 HH22 ARG B 22 8.432 -13.379 3.161 1.00 0.00 H new ATOM 655 N GLY B 23 0.805 -10.861 -2.511 1.00 0.00 N ATOM 656 CA GLY B 23 -0.312 -9.974 -2.943 1.00 0.00 C ATOM 657 C GLY B 23 -0.862 -9.217 -1.733 1.00 0.00 C ATOM 658 O GLY B 23 -0.180 -9.029 -0.745 1.00 0.00 O ATOM 0 H GLY B 23 1.676 -10.745 -3.029 1.00 0.00 H new ATOM 0 HA2 GLY B 23 0.040 -9.269 -3.696 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.102 -10.566 -3.405 1.00 0.00 H new ATOM 662 N PHE B 24 -2.088 -8.772 -1.803 1.00 0.00 N ATOM 663 CA PHE B 24 -2.672 -8.019 -0.657 1.00 0.00 C ATOM 664 C PHE B 24 -4.190 -7.933 -0.819 1.00 0.00 C ATOM 665 O PHE B 24 -4.776 -8.590 -1.655 1.00 0.00 O ATOM 666 CB PHE B 24 -2.091 -6.605 -0.641 1.00 0.00 C ATOM 667 CG PHE B 24 -2.113 -6.054 -2.044 1.00 0.00 C ATOM 668 CD1 PHE B 24 -1.132 -6.448 -2.962 1.00 0.00 C ATOM 669 CD2 PHE B 24 -3.117 -5.157 -2.434 1.00 0.00 C ATOM 670 CE1 PHE B 24 -1.153 -5.946 -4.268 1.00 0.00 C ATOM 671 CE2 PHE B 24 -3.139 -4.656 -3.743 1.00 0.00 C ATOM 672 CZ PHE B 24 -2.156 -5.053 -4.659 1.00 0.00 C ATOM 0 H PHE B 24 -2.709 -8.897 -2.603 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.434 -8.532 0.275 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.672 -5.966 0.024 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.071 -6.621 -0.258 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.359 -7.140 -2.662 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.873 -4.852 -1.726 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.394 -6.248 -4.975 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.912 -3.965 -4.045 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.173 -4.669 -5.668 1.00 0.00 H new ATOM 682 N PHE B 25 -4.828 -7.119 -0.024 1.00 0.00 N ATOM 683 CA PHE B 25 -6.307 -6.979 -0.126 1.00 0.00 C ATOM 684 C PHE B 25 -6.645 -5.596 -0.680 1.00 0.00 C ATOM 685 O PHE B 25 -7.569 -5.431 -1.451 1.00 0.00 O ATOM 686 CB PHE B 25 -6.930 -7.143 1.262 1.00 0.00 C ATOM 687 CG PHE B 25 -8.422 -6.933 1.175 1.00 0.00 C ATOM 688 CD1 PHE B 25 -9.122 -7.327 0.027 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.109 -6.344 2.246 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.508 -7.134 -0.050 1.00 0.00 C ATOM 691 CE2 PHE B 25 -10.494 -6.150 2.169 1.00 0.00 C ATOM 692 CZ PHE B 25 -11.193 -6.545 1.021 1.00 0.00 C ATOM 0 H PHE B 25 -4.387 -6.544 0.694 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.704 -7.745 -0.793 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.715 -8.137 1.653 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.491 -6.426 1.956 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.593 -7.780 -0.799 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.570 -6.040 3.131 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.048 -7.439 -0.934 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.023 -5.696 2.994 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.261 -6.395 0.961 1.00 0.00 H new ATOM 702 N TYR B 26 -5.894 -4.607 -0.295 1.00 0.00 N ATOM 703 CA TYR B 26 -6.153 -3.225 -0.791 1.00 0.00 C ATOM 704 C TYR B 26 -7.586 -2.811 -0.447 1.00 0.00 C ATOM 705 O TYR B 26 -8.542 -3.379 -0.937 1.00 0.00 O ATOM 706 CB TYR B 26 -5.965 -3.186 -2.309 1.00 0.00 C ATOM 707 CG TYR B 26 -6.023 -1.754 -2.788 1.00 0.00 C ATOM 708 CD1 TYR B 26 -5.331 -0.753 -2.093 1.00 0.00 C ATOM 709 CD2 TYR B 26 -6.767 -1.427 -3.931 1.00 0.00 C ATOM 710 CE1 TYR B 26 -5.386 0.574 -2.539 1.00 0.00 C ATOM 711 CE2 TYR B 26 -6.820 -0.100 -4.377 1.00 0.00 C ATOM 712 CZ TYR B 26 -6.130 0.901 -3.681 1.00 0.00 C ATOM 713 OH TYR B 26 -6.184 2.208 -4.120 1.00 0.00 O ATOM 0 H TYR B 26 -5.106 -4.694 0.346 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.455 -2.536 -0.316 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.008 -3.632 -2.579 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.741 -3.776 -2.797 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.756 -1.004 -1.214 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.299 -2.198 -4.468 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -4.855 1.346 -2.002 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.393 0.151 -5.257 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.451 2.372 -4.749 1.00 0.00 H new