USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 311 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: B 4 GLN : amide:sc= -1.48 K(o=-1,f=-6.9!) USER MOD Set 1.2: B 5 HIS : no HE2:sc= 0.452! C(o=-1!,f=-9.4!) USER MOD Set 2.1: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 18 ASN : amide:sc=-0.00336 X(o=-0.0034,f=-0.32) USER MOD Set 3.1: A 12 SER OG : rot 82:sc= 1.04 USER MOD Set 3.2: A 15 GLN : amide:sc= 0.329 X(o=1.4,f=1.2) USER MOD Single : A 5 GLN : amide:sc= -1.59 K(o=-1.6,f=-4.9!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 52:sc= 0.864 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.195 K(o=-0.2,f=-0.7) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00978 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.0592 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.884 5.206 -0.372 1.00 0.00 N ATOM 11 CA ILE A 2 -3.439 5.139 -0.771 1.00 0.00 C ATOM 12 C ILE A 2 -3.228 5.972 -2.031 1.00 0.00 C ATOM 13 O ILE A 2 -2.133 6.411 -2.325 1.00 0.00 O ATOM 14 CB ILE A 2 -2.992 3.697 -1.052 1.00 0.00 C ATOM 15 CG1 ILE A 2 -1.474 3.688 -1.227 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.644 3.185 -2.341 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.913 2.351 -0.752 1.00 0.00 C ATOM 0 HA ILE A 2 -2.845 5.527 0.057 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.289 3.054 -0.223 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.217 3.850 -2.274 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.027 4.504 -0.659 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.320 2.162 -2.531 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.729 3.209 -2.234 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.348 3.820 -3.176 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.170 2.346 -0.877 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.157 2.207 0.301 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.350 1.544 -1.339 1.00 0.00 H new ATOM 29 N VAL A 3 -4.272 6.198 -2.777 1.00 0.00 N ATOM 30 CA VAL A 3 -4.148 7.011 -4.022 1.00 0.00 C ATOM 31 C VAL A 3 -3.667 8.419 -3.679 1.00 0.00 C ATOM 32 O VAL A 3 -3.374 9.211 -4.550 1.00 0.00 O ATOM 33 CB VAL A 3 -5.510 7.114 -4.703 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.313 7.417 -6.185 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.261 5.794 -4.544 1.00 0.00 C ATOM 0 H VAL A 3 -5.211 5.854 -2.578 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.432 6.529 -4.687 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.089 7.915 -4.243 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.285 7.491 -6.674 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.778 8.360 -6.296 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.735 6.616 -6.646 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.234 5.868 -5.030 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.686 4.990 -5.004 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.401 5.580 -3.484 1.00 0.00 H new ATOM 45 N GLU A 4 -3.616 8.754 -2.420 1.00 0.00 N ATOM 46 CA GLU A 4 -3.182 10.113 -2.034 1.00 0.00 C ATOM 47 C GLU A 4 -1.756 10.074 -1.454 1.00 0.00 C ATOM 48 O GLU A 4 -1.130 11.099 -1.269 1.00 0.00 O ATOM 49 CB GLU A 4 -4.197 10.663 -1.014 1.00 0.00 C ATOM 50 CG GLU A 4 -3.576 10.814 0.382 1.00 0.00 C ATOM 51 CD GLU A 4 -2.762 12.106 0.442 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.236 13.105 -0.073 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.679 12.075 1.002 1.00 0.00 O ATOM 0 H GLU A 4 -3.858 8.139 -1.644 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.152 10.770 -2.903 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.567 11.630 -1.354 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.056 9.995 -0.959 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.359 10.830 1.140 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.937 9.959 0.602 1.00 0.00 H new ATOM 60 N GLN A 5 -1.238 8.909 -1.158 1.00 0.00 N ATOM 61 CA GLN A 5 0.140 8.842 -0.583 1.00 0.00 C ATOM 62 C GLN A 5 1.148 8.409 -1.653 1.00 0.00 C ATOM 63 O GLN A 5 1.755 9.237 -2.303 1.00 0.00 O ATOM 64 CB GLN A 5 0.169 7.856 0.588 1.00 0.00 C ATOM 65 CG GLN A 5 0.500 8.614 1.875 1.00 0.00 C ATOM 66 CD GLN A 5 -0.788 8.907 2.644 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.870 8.823 2.097 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.718 9.253 3.901 1.00 0.00 N ATOM 0 H GLN A 5 -1.703 8.011 -1.288 1.00 0.00 H new ATOM 0 HA GLN A 5 0.416 9.834 -0.225 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.796 7.357 0.683 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.913 7.080 0.407 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.178 8.024 2.492 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.014 9.546 1.638 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.190 9.324 4.361 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.571 9.453 4.423 1.00 0.00 H new ATOM 77 N CYS A 6 1.350 7.125 -1.843 1.00 0.00 N ATOM 78 CA CYS A 6 2.343 6.689 -2.877 1.00 0.00 C ATOM 79 C CYS A 6 2.103 7.499 -4.149 1.00 0.00 C ATOM 80 O CYS A 6 3.011 7.777 -4.906 1.00 0.00 O ATOM 81 CB CYS A 6 2.201 5.193 -3.201 1.00 0.00 C ATOM 82 SG CYS A 6 3.794 4.368 -2.944 1.00 0.00 S ATOM 0 H CYS A 6 0.880 6.374 -1.338 1.00 0.00 H new ATOM 0 HA CYS A 6 3.347 6.856 -2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.439 4.743 -2.565 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.873 5.062 -4.232 1.00 0.00 H new ATOM 87 N CYS A 7 0.881 7.888 -4.376 1.00 0.00 N ATOM 88 CA CYS A 7 0.560 8.693 -5.583 1.00 0.00 C ATOM 89 C CYS A 7 1.171 10.087 -5.426 1.00 0.00 C ATOM 90 O CYS A 7 2.044 10.491 -6.168 1.00 0.00 O ATOM 91 CB CYS A 7 -0.956 8.852 -5.687 1.00 0.00 C ATOM 92 SG CYS A 7 -1.688 7.400 -6.468 1.00 0.00 S ATOM 0 H CYS A 7 0.086 7.681 -3.772 1.00 0.00 H new ATOM 0 HA CYS A 7 0.955 8.197 -6.470 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.382 8.992 -4.694 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.196 9.744 -6.266 1.00 0.00 H new ATOM 97 N THR A 8 0.694 10.822 -4.458 1.00 0.00 N ATOM 98 CA THR A 8 1.204 12.201 -4.219 1.00 0.00 C ATOM 99 C THR A 8 2.384 12.150 -3.249 1.00 0.00 C ATOM 100 O THR A 8 2.625 13.073 -2.497 1.00 0.00 O ATOM 101 CB THR A 8 0.081 13.046 -3.611 1.00 0.00 C ATOM 102 OG1 THR A 8 -1.001 13.140 -4.533 1.00 0.00 O ATOM 103 CG2 THR A 8 0.605 14.448 -3.298 1.00 0.00 C ATOM 0 H THR A 8 -0.038 10.520 -3.814 1.00 0.00 H new ATOM 0 HA THR A 8 1.532 12.641 -5.161 1.00 0.00 H new ATOM 0 HB THR A 8 -0.266 12.574 -2.692 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.719 13.680 -4.141 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.196 15.048 -2.865 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.430 14.378 -2.589 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.955 14.919 -4.216 1.00 0.00 H new ATOM 111 N SER A 9 3.122 11.078 -3.260 1.00 0.00 N ATOM 112 CA SER A 9 4.284 10.968 -2.339 1.00 0.00 C ATOM 113 C SER A 9 4.729 9.511 -2.268 1.00 0.00 C ATOM 114 O SER A 9 4.312 8.685 -3.056 1.00 0.00 O ATOM 115 CB SER A 9 3.877 11.443 -0.943 1.00 0.00 C ATOM 116 OG SER A 9 4.228 12.811 -0.791 1.00 0.00 O ATOM 0 H SER A 9 2.971 10.273 -3.867 1.00 0.00 H new ATOM 0 HA SER A 9 5.103 11.586 -2.707 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.804 11.313 -0.801 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.375 10.841 -0.182 1.00 0.00 H new ATOM 0 HG SER A 9 3.872 13.326 -1.545 1.00 0.00 H new ATOM 122 N ILE A 10 5.568 9.185 -1.330 1.00 0.00 N ATOM 123 CA ILE A 10 6.033 7.780 -1.208 1.00 0.00 C ATOM 124 C ILE A 10 5.187 7.061 -0.156 1.00 0.00 C ATOM 125 O ILE A 10 4.821 7.632 0.852 1.00 0.00 O ATOM 126 CB ILE A 10 7.499 7.770 -0.774 1.00 0.00 C ATOM 127 CG1 ILE A 10 8.302 8.714 -1.675 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.057 6.352 -0.891 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.500 8.071 -3.049 1.00 0.00 C ATOM 0 H ILE A 10 5.953 9.832 -0.641 1.00 0.00 H new ATOM 0 HA ILE A 10 5.933 7.273 -2.168 1.00 0.00 H new ATOM 0 HB ILE A 10 7.575 8.103 0.261 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.779 9.665 -1.780 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.269 8.930 -1.221 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.102 6.346 -0.581 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.485 5.682 -0.250 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.983 6.016 -1.925 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.071 8.745 -3.687 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.041 7.132 -2.937 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.528 7.878 -3.504 1.00 0.00 H new ATOM 141 N CYS A 11 4.883 5.808 -0.370 1.00 0.00 N ATOM 142 CA CYS A 11 4.073 5.068 0.639 1.00 0.00 C ATOM 143 C CYS A 11 4.993 4.107 1.395 1.00 0.00 C ATOM 144 O CYS A 11 5.888 3.512 0.828 1.00 0.00 O ATOM 145 CB CYS A 11 2.928 4.301 -0.042 1.00 0.00 C ATOM 146 SG CYS A 11 3.574 3.194 -1.314 1.00 0.00 S ATOM 0 H CYS A 11 5.158 5.270 -1.192 1.00 0.00 H new ATOM 0 HA CYS A 11 3.626 5.773 1.339 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.375 3.727 0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.226 5.005 -0.488 1.00 0.00 H new ATOM 151 N SER A 12 4.796 3.972 2.677 1.00 0.00 N ATOM 152 CA SER A 12 5.675 3.076 3.480 1.00 0.00 C ATOM 153 C SER A 12 5.299 1.616 3.241 1.00 0.00 C ATOM 154 O SER A 12 4.149 1.285 3.033 1.00 0.00 O ATOM 155 CB SER A 12 5.510 3.404 4.963 1.00 0.00 C ATOM 156 OG SER A 12 4.858 4.659 5.096 1.00 0.00 O ATOM 0 H SER A 12 4.062 4.445 3.205 1.00 0.00 H new ATOM 0 HA SER A 12 6.711 3.230 3.178 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.929 2.625 5.457 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.484 3.434 5.451 1.00 0.00 H new ATOM 0 HG SER A 12 3.891 4.537 4.998 1.00 0.00 H new ATOM 162 N LEU A 13 6.264 0.737 3.281 1.00 0.00 N ATOM 163 CA LEU A 13 5.963 -0.703 3.071 1.00 0.00 C ATOM 164 C LEU A 13 4.795 -1.098 3.972 1.00 0.00 C ATOM 165 O LEU A 13 4.071 -2.028 3.690 1.00 0.00 O ATOM 166 CB LEU A 13 7.197 -1.543 3.432 1.00 0.00 C ATOM 167 CG LEU A 13 8.320 -1.401 2.380 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.553 -2.754 1.711 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.960 -0.368 1.299 1.00 0.00 C ATOM 0 H LEU A 13 7.246 0.956 3.450 1.00 0.00 H new ATOM 0 HA LEU A 13 5.703 -0.879 2.027 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.573 -1.235 4.408 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.910 -2.591 3.517 1.00 0.00 H new ATOM 0 HG LEU A 13 9.220 -1.060 2.892 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.344 -2.661 0.967 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.846 -3.486 2.463 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.635 -3.082 1.224 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.774 -0.297 0.578 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.049 -0.679 0.788 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.801 0.605 1.764 1.00 0.00 H new ATOM 181 N TYR A 14 4.607 -0.391 5.052 1.00 0.00 N ATOM 182 CA TYR A 14 3.486 -0.720 5.973 1.00 0.00 C ATOM 183 C TYR A 14 2.170 -0.297 5.340 1.00 0.00 C ATOM 184 O TYR A 14 1.193 -1.017 5.373 1.00 0.00 O ATOM 185 CB TYR A 14 3.680 0.010 7.305 1.00 0.00 C ATOM 186 CG TYR A 14 2.599 -0.414 8.271 1.00 0.00 C ATOM 187 CD1 TYR A 14 2.267 -1.769 8.402 1.00 0.00 C ATOM 188 CD2 TYR A 14 1.929 0.549 9.038 1.00 0.00 C ATOM 189 CE1 TYR A 14 1.264 -2.161 9.299 1.00 0.00 C ATOM 190 CE2 TYR A 14 0.927 0.157 9.935 1.00 0.00 C ATOM 191 CZ TYR A 14 0.595 -1.198 10.066 1.00 0.00 C ATOM 192 OH TYR A 14 -0.392 -1.585 10.950 1.00 0.00 O ATOM 0 H TYR A 14 5.183 0.401 5.336 1.00 0.00 H new ATOM 0 HA TYR A 14 3.470 -1.795 6.155 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.662 -0.219 7.718 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.642 1.088 7.150 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.784 -2.511 7.812 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.185 1.593 8.937 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.007 -3.205 9.399 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.410 0.899 10.526 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.754 -0.795 11.403 1.00 0.00 H new ATOM 202 N GLN A 15 2.139 0.858 4.758 1.00 0.00 N ATOM 203 CA GLN A 15 0.884 1.322 4.117 1.00 0.00 C ATOM 204 C GLN A 15 0.570 0.420 2.917 1.00 0.00 C ATOM 205 O GLN A 15 -0.578 0.189 2.592 1.00 0.00 O ATOM 206 CB GLN A 15 1.045 2.776 3.666 1.00 0.00 C ATOM 207 CG GLN A 15 1.294 3.663 4.888 1.00 0.00 C ATOM 208 CD GLN A 15 1.483 5.113 4.441 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.587 5.622 4.438 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.446 5.808 4.059 1.00 0.00 N ATOM 0 H GLN A 15 2.926 1.504 4.696 1.00 0.00 H new ATOM 0 HA GLN A 15 0.060 1.268 4.829 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.876 2.861 2.966 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.149 3.106 3.140 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.454 3.592 5.579 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.178 3.319 5.425 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.481 5.383 4.061 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.563 6.776 3.759 1.00 0.00 H new ATOM 219 N LEU A 16 1.574 -0.122 2.272 1.00 0.00 N ATOM 220 CA LEU A 16 1.306 -1.023 1.120 1.00 0.00 C ATOM 221 C LEU A 16 1.000 -2.412 1.668 1.00 0.00 C ATOM 222 O LEU A 16 0.208 -3.154 1.118 1.00 0.00 O ATOM 223 CB LEU A 16 2.530 -1.065 0.212 1.00 0.00 C ATOM 224 CG LEU A 16 2.103 -1.029 -1.247 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.479 -2.366 -1.627 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.087 0.090 -1.474 1.00 0.00 C ATOM 0 H LEU A 16 2.559 0.022 2.495 1.00 0.00 H new ATOM 0 HA LEU A 16 0.459 -0.663 0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.182 -0.219 0.429 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.106 -1.969 0.408 1.00 0.00 H new ATOM 0 HG LEU A 16 2.980 -0.842 -1.867 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.173 -2.340 -2.673 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.209 -3.162 -1.482 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.608 -2.553 -0.998 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.790 0.104 -2.523 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.210 -0.083 -0.851 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.536 1.048 -1.211 1.00 0.00 H new ATOM 238 N GLU A 17 1.592 -2.752 2.783 1.00 0.00 N ATOM 239 CA GLU A 17 1.309 -4.072 3.403 1.00 0.00 C ATOM 240 C GLU A 17 -0.027 -3.987 4.137 1.00 0.00 C ATOM 241 O GLU A 17 -0.453 -4.919 4.788 1.00 0.00 O ATOM 242 CB GLU A 17 2.420 -4.427 4.392 1.00 0.00 C ATOM 243 CG GLU A 17 3.322 -5.500 3.782 1.00 0.00 C ATOM 244 CD GLU A 17 4.635 -5.570 4.564 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.664 -6.252 5.575 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.591 -4.942 4.138 1.00 0.00 O ATOM 0 H GLU A 17 2.259 -2.169 3.289 1.00 0.00 H new ATOM 0 HA GLU A 17 1.264 -4.843 2.634 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.005 -3.539 4.633 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.989 -4.787 5.326 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.821 -6.468 3.806 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.522 -5.270 2.735 1.00 0.00 H new ATOM 253 N ASN A 18 -0.697 -2.872 4.025 1.00 0.00 N ATOM 254 CA ASN A 18 -2.011 -2.727 4.703 1.00 0.00 C ATOM 255 C ASN A 18 -3.117 -2.813 3.654 1.00 0.00 C ATOM 256 O ASN A 18 -4.223 -2.352 3.862 1.00 0.00 O ATOM 257 CB ASN A 18 -2.077 -1.371 5.411 1.00 0.00 C ATOM 258 CG ASN A 18 -2.194 -1.588 6.921 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.325 -2.179 7.531 1.00 0.00 O ATOM 260 ND2 ASN A 18 -3.241 -1.133 7.553 1.00 0.00 N ATOM 0 H ASN A 18 -0.389 -2.058 3.493 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.138 -3.519 5.441 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.185 -0.787 5.185 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.932 -0.800 5.048 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.330 -1.273 8.559 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.970 -0.637 7.041 1.00 0.00 H new ATOM 267 N TYR A 19 -2.826 -3.399 2.522 1.00 0.00 N ATOM 268 CA TYR A 19 -3.859 -3.511 1.459 1.00 0.00 C ATOM 269 C TYR A 19 -3.847 -4.921 0.865 1.00 0.00 C ATOM 270 O TYR A 19 -4.084 -5.111 -0.312 1.00 0.00 O ATOM 271 CB TYR A 19 -3.570 -2.482 0.370 1.00 0.00 C ATOM 272 CG TYR A 19 -4.096 -1.137 0.814 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.471 -0.957 1.020 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.211 -0.072 1.025 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.961 0.288 1.437 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.701 1.174 1.442 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.076 1.354 1.648 1.00 0.00 C ATOM 278 OH TYR A 19 -5.557 2.582 2.060 1.00 0.00 O ATOM 0 H TYR A 19 -1.918 -3.803 2.291 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.844 -3.321 1.886 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.498 -2.424 0.182 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.042 -2.781 -0.566 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.153 -1.778 0.857 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.152 -0.210 0.867 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.020 0.426 1.596 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.019 1.995 1.605 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.810 3.209 2.160 1.00 0.00 H new ATOM 288 N CYS A 20 -3.580 -5.915 1.669 1.00 0.00 N ATOM 289 CA CYS A 20 -3.563 -7.309 1.150 1.00 0.00 C ATOM 290 C CYS A 20 -4.687 -8.112 1.809 1.00 0.00 C ATOM 291 O CYS A 20 -4.955 -7.971 2.986 1.00 0.00 O ATOM 292 CB CYS A 20 -2.215 -7.956 1.468 1.00 0.00 C ATOM 293 SG CYS A 20 -0.880 -6.792 1.095 1.00 0.00 S ATOM 0 H CYS A 20 -3.373 -5.820 2.663 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.712 -7.297 0.070 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.177 -8.244 2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.091 -8.867 0.883 1.00 0.00 H new ATOM 298 N ASN A 21 -5.349 -8.956 1.062 1.00 0.00 N ATOM 299 CA ASN A 21 -6.453 -9.762 1.655 1.00 0.00 C ATOM 300 C ASN A 21 -5.886 -10.674 2.745 1.00 0.00 C ATOM 301 O ASN A 21 -4.917 -11.362 2.470 1.00 0.00 O ATOM 302 CB ASN A 21 -7.105 -10.614 0.563 1.00 0.00 C ATOM 303 CG ASN A 21 -8.527 -10.110 0.298 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.257 -9.803 1.219 1.00 0.00 O ATOM 305 ND2 ASN A 21 -8.952 -10.012 -0.933 1.00 0.00 N ATOM 306 OXT ASN A 21 -6.432 -10.669 3.836 1.00 0.00 O ATOM 0 H ASN A 21 -5.173 -9.121 0.071 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.199 -9.096 2.089 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.515 -10.565 -0.352 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.130 -11.660 0.870 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.897 -9.678 -1.121 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.339 -10.270 -1.706 1.00 0.00 H new ATOM 366 N GLN B 4 8.885 3.321 -2.134 1.00 0.00 N ATOM 367 CA GLN B 4 8.674 3.603 -3.581 1.00 0.00 C ATOM 368 C GLN B 4 7.361 4.373 -3.760 1.00 0.00 C ATOM 369 O GLN B 4 6.482 4.304 -2.926 1.00 0.00 O ATOM 370 CB GLN B 4 8.599 2.282 -4.354 1.00 0.00 C ATOM 371 CG GLN B 4 8.681 2.561 -5.855 1.00 0.00 C ATOM 372 CD GLN B 4 10.073 3.095 -6.199 1.00 0.00 C ATOM 373 OE1 GLN B 4 10.201 4.088 -6.887 1.00 0.00 O ATOM 374 NE2 GLN B 4 11.128 2.476 -5.744 1.00 0.00 N ATOM 0 HA GLN B 4 9.503 4.199 -3.961 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.414 1.625 -4.051 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.669 1.764 -4.120 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.481 1.649 -6.417 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.920 3.286 -6.143 1.00 0.00 H new ATOM 0 HE21 GLN B 4 11.021 1.642 -5.166 1.00 0.00 H new ATOM 0 HE22 GLN B 4 12.060 2.826 -5.966 1.00 0.00 H new ATOM 383 N HIS B 5 7.217 5.093 -4.843 1.00 0.00 N ATOM 384 CA HIS B 5 5.948 5.848 -5.085 1.00 0.00 C ATOM 385 C HIS B 5 5.163 5.147 -6.193 1.00 0.00 C ATOM 386 O HIS B 5 5.715 4.808 -7.221 1.00 0.00 O ATOM 387 CB HIS B 5 6.270 7.279 -5.515 1.00 0.00 C ATOM 388 CG HIS B 5 7.537 7.279 -6.323 1.00 0.00 C ATOM 389 ND1 HIS B 5 7.871 6.212 -7.132 1.00 0.00 N ATOM 390 CD2 HIS B 5 8.537 8.205 -6.434 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.046 6.514 -7.700 1.00 0.00 C ATOM 392 NE2 HIS B 5 9.493 7.722 -7.304 1.00 0.00 N ATOM 0 H HIS B 5 7.924 5.192 -5.572 1.00 0.00 H new ATOM 0 HA HIS B 5 5.357 5.877 -4.169 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.449 7.688 -6.104 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.383 7.918 -4.639 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.329 5.359 -7.270 1.00 0.00 H new ATOM 0 HD2 HIS B 5 8.573 9.157 -5.925 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.570 5.869 -8.390 1.00 0.00 H new ATOM 400 N LEU B 6 3.884 4.923 -6.010 1.00 0.00 N ATOM 401 CA LEU B 6 3.119 4.234 -7.082 1.00 0.00 C ATOM 402 C LEU B 6 1.667 4.723 -7.173 1.00 0.00 C ATOM 403 O LEU B 6 0.933 4.725 -6.205 1.00 0.00 O ATOM 404 CB LEU B 6 3.126 2.725 -6.863 1.00 0.00 C ATOM 405 CG LEU B 6 4.520 2.254 -6.505 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.706 2.420 -5.020 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.654 0.782 -6.870 1.00 0.00 C ATOM 0 H LEU B 6 3.350 5.183 -5.181 1.00 0.00 H new ATOM 0 HA LEU B 6 3.617 4.476 -8.021 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.430 2.463 -6.066 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.784 2.218 -7.765 1.00 0.00 H new ATOM 0 HG LEU B 6 5.270 2.831 -7.045 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.705 2.086 -4.739 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.586 3.470 -4.753 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.962 1.824 -4.491 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.655 0.434 -6.616 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.916 0.201 -6.316 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.487 0.656 -7.940 1.00 0.00 H new ATOM 419 N CYS B 7 1.245 5.105 -8.356 1.00 0.00 N ATOM 420 CA CYS B 7 -0.159 5.557 -8.554 1.00 0.00 C ATOM 421 C CYS B 7 -0.829 4.654 -9.601 1.00 0.00 C ATOM 422 O CYS B 7 -0.165 3.957 -10.343 1.00 0.00 O ATOM 423 CB CYS B 7 -0.170 7.006 -9.049 1.00 0.00 C ATOM 424 SG CYS B 7 -1.657 7.837 -8.440 1.00 0.00 S ATOM 0 H CYS B 7 1.823 5.121 -9.196 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.701 5.498 -7.610 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.721 7.528 -8.700 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.147 7.030 -10.138 1.00 0.00 H new ATOM 429 N GLY B 8 -2.134 4.657 -9.669 1.00 0.00 N ATOM 430 CA GLY B 8 -2.835 3.797 -10.673 1.00 0.00 C ATOM 431 C GLY B 8 -2.232 2.390 -10.659 1.00 0.00 C ATOM 432 O GLY B 8 -1.951 1.841 -9.612 1.00 0.00 O ATOM 0 H GLY B 8 -2.746 5.216 -9.075 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.900 3.749 -10.445 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.742 4.233 -11.668 1.00 0.00 H new ATOM 436 N SER B 9 -2.024 1.803 -11.814 1.00 0.00 N ATOM 437 CA SER B 9 -1.429 0.433 -11.858 1.00 0.00 C ATOM 438 C SER B 9 -0.280 0.375 -10.856 1.00 0.00 C ATOM 439 O SER B 9 -0.190 -0.531 -10.054 1.00 0.00 O ATOM 440 CB SER B 9 -0.892 0.146 -13.260 1.00 0.00 C ATOM 441 OG SER B 9 -1.857 0.545 -14.224 1.00 0.00 O ATOM 0 H SER B 9 -2.240 2.213 -12.723 1.00 0.00 H new ATOM 0 HA SER B 9 -2.188 -0.309 -11.610 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.043 0.683 -13.421 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.672 -0.916 -13.367 1.00 0.00 H new ATOM 0 HG SER B 9 -1.515 0.364 -15.124 1.00 0.00 H new ATOM 447 N ASP B 10 0.581 1.355 -10.883 1.00 0.00 N ATOM 448 CA ASP B 10 1.709 1.390 -9.913 1.00 0.00 C ATOM 449 C ASP B 10 1.165 0.990 -8.536 1.00 0.00 C ATOM 450 O ASP B 10 1.793 0.250 -7.805 1.00 0.00 O ATOM 451 CB ASP B 10 2.292 2.807 -9.896 1.00 0.00 C ATOM 452 CG ASP B 10 3.803 2.746 -10.133 1.00 0.00 C ATOM 453 OD1 ASP B 10 4.201 2.734 -11.287 1.00 0.00 O ATOM 454 OD2 ASP B 10 4.535 2.719 -9.159 1.00 0.00 O ATOM 0 H ASP B 10 0.551 2.136 -11.539 1.00 0.00 H new ATOM 0 HA ASP B 10 2.502 0.696 -10.192 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.818 3.415 -10.666 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.083 3.285 -8.939 1.00 0.00 H new ATOM 459 N LEU B 11 -0.018 1.436 -8.191 1.00 0.00 N ATOM 460 CA LEU B 11 -0.604 1.030 -6.884 1.00 0.00 C ATOM 461 C LEU B 11 -0.839 -0.476 -6.962 1.00 0.00 C ATOM 462 O LEU B 11 -0.475 -1.232 -6.085 1.00 0.00 O ATOM 463 CB LEU B 11 -1.963 1.728 -6.693 1.00 0.00 C ATOM 464 CG LEU B 11 -2.073 2.477 -5.349 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.106 1.927 -4.301 1.00 0.00 C ATOM 466 CD2 LEU B 11 -1.784 3.957 -5.586 1.00 0.00 C ATOM 0 H LEU B 11 -0.596 2.058 -8.755 1.00 0.00 H new ATOM 0 HA LEU B 11 0.056 1.297 -6.058 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.121 2.433 -7.509 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.758 0.985 -6.755 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.083 2.337 -4.964 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.220 2.486 -3.372 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.325 0.875 -4.121 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.082 2.028 -4.662 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.859 4.498 -4.643 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.779 4.071 -5.991 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.508 4.360 -6.294 1.00 0.00 H new ATOM 491 N GLU B 13 0.706 -2.444 -8.416 1.00 0.00 N ATOM 492 CA GLU B 13 2.015 -3.157 -8.422 1.00 0.00 C ATOM 493 C GLU B 13 2.565 -3.275 -7.012 1.00 0.00 C ATOM 494 O GLU B 13 2.884 -4.351 -6.566 1.00 0.00 O ATOM 495 CB GLU B 13 3.029 -2.408 -9.281 1.00 0.00 C ATOM 496 CG GLU B 13 3.401 -3.263 -10.495 1.00 0.00 C ATOM 497 CD GLU B 13 3.290 -2.421 -11.768 1.00 0.00 C ATOM 498 OE1 GLU B 13 4.138 -1.566 -11.967 1.00 0.00 O ATOM 499 OE2 GLU B 13 2.360 -2.647 -12.524 1.00 0.00 O ATOM 0 HA GLU B 13 1.849 -4.152 -8.835 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.612 -1.456 -9.608 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.920 -2.181 -8.696 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.416 -3.645 -10.387 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.741 -4.128 -10.560 1.00 0.00 H new ATOM 506 N ALA B 14 2.677 -2.190 -6.294 1.00 0.00 N ATOM 507 CA ALA B 14 3.203 -2.289 -4.907 1.00 0.00 C ATOM 508 C ALA B 14 2.481 -3.454 -4.240 1.00 0.00 C ATOM 509 O ALA B 14 3.081 -4.352 -3.684 1.00 0.00 O ATOM 510 CB ALA B 14 2.919 -0.985 -4.165 1.00 0.00 C ATOM 0 H ALA B 14 2.430 -1.251 -6.605 1.00 0.00 H new ATOM 0 HA ALA B 14 4.280 -2.455 -4.897 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.303 -1.054 -3.147 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.407 -0.159 -4.682 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.844 -0.810 -4.135 1.00 0.00 H new ATOM 516 N LEU B 15 1.190 -3.455 -4.351 1.00 0.00 N ATOM 517 CA LEU B 15 0.383 -4.572 -3.787 1.00 0.00 C ATOM 518 C LEU B 15 0.813 -5.874 -4.470 1.00 0.00 C ATOM 519 O LEU B 15 0.919 -6.913 -3.849 1.00 0.00 O ATOM 520 CB LEU B 15 -1.105 -4.357 -4.102 1.00 0.00 C ATOM 521 CG LEU B 15 -1.570 -2.934 -3.724 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.069 -2.836 -3.950 1.00 0.00 C ATOM 523 CD2 LEU B 15 -1.275 -2.589 -2.257 1.00 0.00 C ATOM 0 H LEU B 15 0.649 -2.724 -4.813 1.00 0.00 H new ATOM 0 HA LEU B 15 0.536 -4.614 -2.709 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.280 -4.527 -5.164 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.701 -5.091 -3.560 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.021 -2.230 -4.349 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.412 -1.835 -3.687 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.292 -3.032 -4.999 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.580 -3.570 -3.327 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.622 -1.578 -2.044 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.792 -3.294 -1.606 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.202 -2.650 -2.078 1.00 0.00 H new ATOM 535 N TYR B 16 1.039 -5.822 -5.760 1.00 0.00 N ATOM 536 CA TYR B 16 1.437 -7.049 -6.511 1.00 0.00 C ATOM 537 C TYR B 16 2.898 -7.404 -6.211 1.00 0.00 C ATOM 538 O TYR B 16 3.311 -8.540 -6.344 1.00 0.00 O ATOM 539 CB TYR B 16 1.282 -6.779 -8.009 1.00 0.00 C ATOM 540 CG TYR B 16 0.053 -7.472 -8.551 1.00 0.00 C ATOM 541 CD1 TYR B 16 -0.184 -8.821 -8.261 1.00 0.00 C ATOM 542 CD2 TYR B 16 -0.846 -6.758 -9.354 1.00 0.00 C ATOM 543 CE1 TYR B 16 -1.324 -9.456 -8.773 1.00 0.00 C ATOM 544 CE2 TYR B 16 -1.984 -7.392 -9.867 1.00 0.00 C ATOM 545 CZ TYR B 16 -2.223 -8.741 -9.577 1.00 0.00 C ATOM 546 OH TYR B 16 -3.345 -9.366 -10.083 1.00 0.00 O ATOM 0 H TYR B 16 0.964 -4.977 -6.326 1.00 0.00 H new ATOM 0 HA TYR B 16 0.802 -7.881 -6.207 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.208 -5.706 -8.185 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.167 -7.129 -8.540 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.510 -9.372 -7.644 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.661 -5.718 -9.577 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.510 -10.496 -8.548 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.677 -6.841 -10.486 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.862 -8.728 -10.618 1.00 0.00 H new ATOM 556 N LEU B 17 3.686 -6.441 -5.820 1.00 0.00 N ATOM 557 CA LEU B 17 5.121 -6.717 -5.525 1.00 0.00 C ATOM 558 C LEU B 17 5.309 -6.866 -4.023 1.00 0.00 C ATOM 559 O LEU B 17 6.319 -7.353 -3.555 1.00 0.00 O ATOM 560 CB LEU B 17 5.967 -5.546 -6.002 1.00 0.00 C ATOM 561 CG LEU B 17 6.768 -5.972 -7.230 1.00 0.00 C ATOM 562 CD1 LEU B 17 7.759 -7.069 -6.840 1.00 0.00 C ATOM 563 CD2 LEU B 17 5.814 -6.507 -8.300 1.00 0.00 C ATOM 0 H LEU B 17 3.397 -5.471 -5.692 1.00 0.00 H new ATOM 0 HA LEU B 17 5.423 -7.632 -6.034 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.329 -4.697 -6.246 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.640 -5.221 -5.209 1.00 0.00 H new ATOM 0 HG LEU B 17 7.313 -5.113 -7.622 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.330 -7.372 -7.718 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.439 -6.690 -6.077 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.215 -7.928 -6.447 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.385 -6.811 -9.177 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.269 -7.365 -7.906 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.107 -5.726 -8.580 1.00 0.00 H new ATOM 575 N VAL B 18 4.351 -6.429 -3.265 1.00 0.00 N ATOM 576 CA VAL B 18 4.475 -6.518 -1.792 1.00 0.00 C ATOM 577 C VAL B 18 3.905 -7.852 -1.303 1.00 0.00 C ATOM 578 O VAL B 18 4.623 -8.710 -0.828 1.00 0.00 O ATOM 579 CB VAL B 18 3.692 -5.363 -1.172 1.00 0.00 C ATOM 580 CG1 VAL B 18 3.468 -5.645 0.307 1.00 0.00 C ATOM 581 CG2 VAL B 18 4.484 -4.064 -1.314 1.00 0.00 C ATOM 0 H VAL B 18 3.484 -6.012 -3.604 1.00 0.00 H new ATOM 0 HA VAL B 18 5.524 -6.459 -1.501 1.00 0.00 H new ATOM 0 HB VAL B 18 2.735 -5.264 -1.684 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.909 -4.823 0.754 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.903 -6.571 0.419 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.431 -5.744 0.808 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.920 -3.244 -0.870 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.442 -4.164 -0.804 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.656 -3.856 -2.370 1.00 0.00 H new ATOM 591 N CYS B 19 2.617 -8.026 -1.403 1.00 0.00 N ATOM 592 CA CYS B 19 1.997 -9.296 -0.931 1.00 0.00 C ATOM 593 C CYS B 19 1.857 -10.272 -2.100 1.00 0.00 C ATOM 594 O CYS B 19 2.416 -11.351 -2.090 1.00 0.00 O ATOM 595 CB CYS B 19 0.616 -8.998 -0.346 1.00 0.00 C ATOM 596 SG CYS B 19 0.792 -7.927 1.104 1.00 0.00 S ATOM 0 H CYS B 19 1.966 -7.343 -1.791 1.00 0.00 H new ATOM 0 HA CYS B 19 2.631 -9.744 -0.166 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.011 -8.514 -1.095 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.119 -9.927 -0.067 1.00 0.00 H new ATOM 601 N GLY B 20 1.112 -9.908 -3.107 1.00 0.00 N ATOM 602 CA GLY B 20 0.936 -10.824 -4.269 1.00 0.00 C ATOM 603 C GLY B 20 0.067 -12.010 -3.849 1.00 0.00 C ATOM 604 O GLY B 20 -1.145 -11.921 -3.815 1.00 0.00 O ATOM 0 H GLY B 20 0.618 -9.018 -3.176 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.470 -10.292 -5.099 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.906 -11.175 -4.620 1.00 0.00 H new ATOM 608 N GLU B 21 0.671 -13.121 -3.525 1.00 0.00 N ATOM 609 CA GLU B 21 -0.131 -14.304 -3.107 1.00 0.00 C ATOM 610 C GLU B 21 -0.847 -13.995 -1.792 1.00 0.00 C ATOM 611 O GLU B 21 -0.350 -14.268 -0.718 1.00 0.00 O ATOM 612 CB GLU B 21 0.791 -15.513 -2.921 1.00 0.00 C ATOM 613 CG GLU B 21 1.831 -15.204 -1.842 1.00 0.00 C ATOM 614 CD GLU B 21 1.527 -16.026 -0.587 1.00 0.00 C ATOM 615 OE1 GLU B 21 0.456 -16.609 -0.529 1.00 0.00 O ATOM 616 OE2 GLU B 21 2.369 -16.059 0.295 1.00 0.00 O ATOM 0 H GLU B 21 1.682 -13.260 -3.532 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.869 -14.532 -3.876 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.207 -16.388 -2.637 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.288 -15.752 -3.861 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.831 -15.437 -2.209 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.819 -14.140 -1.604 1.00 0.00 H new ATOM 623 N ARG B 22 -2.016 -13.426 -1.876 1.00 0.00 N ATOM 624 CA ARG B 22 -2.783 -13.090 -0.646 1.00 0.00 C ATOM 625 C ARG B 22 -4.035 -12.321 -1.050 1.00 0.00 C ATOM 626 O ARG B 22 -5.089 -12.466 -0.463 1.00 0.00 O ATOM 627 CB ARG B 22 -1.923 -12.229 0.281 1.00 0.00 C ATOM 628 CG ARG B 22 -1.552 -13.034 1.529 1.00 0.00 C ATOM 629 CD ARG B 22 -0.037 -12.987 1.735 1.00 0.00 C ATOM 630 NE ARG B 22 0.263 -12.754 3.177 1.00 0.00 N ATOM 631 CZ ARG B 22 1.501 -12.705 3.585 1.00 0.00 C ATOM 632 NH1 ARG B 22 2.461 -13.122 2.808 1.00 0.00 N ATOM 633 NH2 ARG B 22 1.779 -12.242 4.774 1.00 0.00 N ATOM 0 H ARG B 22 -2.476 -13.177 -2.752 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.061 -14.003 -0.119 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.020 -11.907 -0.238 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.466 -11.328 0.565 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -2.061 -12.626 2.402 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -1.883 -14.067 1.420 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.414 -13.923 1.405 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.398 -12.192 1.129 1.00 0.00 H new ATOM 0 HE ARG B 22 -0.499 -12.633 3.844 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.244 -13.487 1.880 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.429 -13.083 3.128 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.028 -11.919 5.384 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.747 -12.204 5.093 1.00 0.00 H new ATOM 647 N GLY B 23 -3.924 -11.511 -2.063 1.00 0.00 N ATOM 648 CA GLY B 23 -5.106 -10.734 -2.532 1.00 0.00 C ATOM 649 C GLY B 23 -4.933 -9.248 -2.192 1.00 0.00 C ATOM 650 O GLY B 23 -4.432 -8.901 -1.144 1.00 0.00 O ATOM 0 H GLY B 23 -3.064 -11.352 -2.589 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -5.227 -10.856 -3.608 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.012 -11.118 -2.064 1.00 0.00 H new ATOM 654 N PHE B 24 -5.374 -8.365 -3.052 1.00 0.00 N ATOM 655 CA PHE B 24 -5.266 -6.909 -2.739 1.00 0.00 C ATOM 656 C PHE B 24 -6.474 -6.198 -3.350 1.00 0.00 C ATOM 657 O PHE B 24 -6.719 -6.282 -4.536 1.00 0.00 O ATOM 658 CB PHE B 24 -3.968 -6.303 -3.299 1.00 0.00 C ATOM 659 CG PHE B 24 -3.936 -6.379 -4.814 1.00 0.00 C ATOM 660 CD1 PHE B 24 -4.559 -5.381 -5.584 1.00 0.00 C ATOM 661 CD2 PHE B 24 -3.278 -7.439 -5.457 1.00 0.00 C ATOM 662 CE1 PHE B 24 -4.524 -5.447 -6.979 1.00 0.00 C ATOM 663 CE2 PHE B 24 -3.244 -7.501 -6.853 1.00 0.00 C ATOM 664 CZ PHE B 24 -3.869 -6.505 -7.617 1.00 0.00 C ATOM 0 H PHE B 24 -5.801 -8.588 -3.951 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.246 -6.780 -1.657 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.883 -5.263 -2.983 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.109 -6.833 -2.887 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.066 -4.562 -5.096 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.797 -8.209 -4.872 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.004 -4.679 -7.567 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.735 -8.317 -7.344 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.845 -6.555 -8.696 1.00 0.00 H new ATOM 674 N PHE B 25 -7.246 -5.520 -2.547 1.00 0.00 N ATOM 675 CA PHE B 25 -8.449 -4.831 -3.091 1.00 0.00 C ATOM 676 C PHE B 25 -8.135 -3.364 -3.383 1.00 0.00 C ATOM 677 O PHE B 25 -7.605 -2.649 -2.555 1.00 0.00 O ATOM 678 CB PHE B 25 -9.594 -4.920 -2.078 1.00 0.00 C ATOM 679 CG PHE B 25 -9.109 -4.502 -0.711 1.00 0.00 C ATOM 680 CD1 PHE B 25 -8.578 -5.457 0.168 1.00 0.00 C ATOM 681 CD2 PHE B 25 -9.196 -3.160 -0.318 1.00 0.00 C ATOM 682 CE1 PHE B 25 -8.136 -5.069 1.440 1.00 0.00 C ATOM 683 CE2 PHE B 25 -8.752 -2.772 0.953 1.00 0.00 C ATOM 684 CZ PHE B 25 -8.223 -3.727 1.833 1.00 0.00 C ATOM 0 H PHE B 25 -7.097 -5.414 -1.544 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.744 -5.319 -4.020 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.418 -4.280 -2.392 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.979 -5.939 -2.040 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.510 -6.491 -0.135 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.605 -2.425 -0.995 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.728 -5.805 2.117 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.817 -1.737 1.255 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.883 -3.428 2.813 1.00 0.00 H new ATOM 694 N TYR B 26 -8.463 -2.913 -4.562 1.00 0.00 N ATOM 695 CA TYR B 26 -8.197 -1.494 -4.932 1.00 0.00 C ATOM 696 C TYR B 26 -9.502 -0.844 -5.405 1.00 0.00 C ATOM 697 O TYR B 26 -9.697 -0.605 -6.580 1.00 0.00 O ATOM 698 CB TYR B 26 -7.159 -1.457 -6.059 1.00 0.00 C ATOM 699 CG TYR B 26 -7.145 -0.097 -6.709 1.00 0.00 C ATOM 700 CD1 TYR B 26 -6.663 1.016 -6.007 1.00 0.00 C ATOM 701 CD2 TYR B 26 -7.610 0.048 -8.021 1.00 0.00 C ATOM 702 CE1 TYR B 26 -6.651 2.276 -6.621 1.00 0.00 C ATOM 703 CE2 TYR B 26 -7.597 1.306 -8.635 1.00 0.00 C ATOM 704 CZ TYR B 26 -7.118 2.420 -7.935 1.00 0.00 C ATOM 705 OH TYR B 26 -7.103 3.660 -8.540 1.00 0.00 O ATOM 0 H TYR B 26 -8.907 -3.471 -5.291 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.815 -0.948 -4.070 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.171 -1.688 -5.661 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.390 -2.221 -6.802 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.302 0.903 -4.995 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.979 -0.812 -8.560 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.282 3.136 -6.082 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.956 1.417 -9.647 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.459 3.584 -9.450 1.00 0.00 H new ATOM 715 N THR B 27 -10.398 -0.555 -4.498 1.00 0.00 N ATOM 716 CA THR B 27 -11.687 0.078 -4.899 1.00 0.00 C ATOM 717 C THR B 27 -11.593 1.592 -4.709 1.00 0.00 C ATOM 718 O THR B 27 -12.248 2.164 -3.861 1.00 0.00 O ATOM 719 CB THR B 27 -12.824 -0.471 -4.032 1.00 0.00 C ATOM 720 OG1 THR B 27 -12.280 -1.061 -2.860 1.00 0.00 O ATOM 721 CG2 THR B 27 -13.607 -1.523 -4.818 1.00 0.00 C ATOM 0 H THR B 27 -10.292 -0.730 -3.499 1.00 0.00 H new ATOM 0 HA THR B 27 -11.888 -0.148 -5.946 1.00 0.00 H new ATOM 0 HB THR B 27 -13.494 0.343 -3.753 1.00 0.00 H new ATOM 0 HG1 THR B 27 -13.006 -1.411 -2.303 1.00 0.00 H new ATOM 0 HG21 THR B 27 -14.415 -1.912 -4.199 1.00 0.00 H new ATOM 0 HG22 THR B 27 -14.024 -1.069 -5.717 1.00 0.00 H new ATOM 0 HG23 THR B 27 -12.940 -2.338 -5.099 1.00 0.00 H new