USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 333 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 -150:sc= 0.692 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.614 K(o=1.3,f=0.012) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 8 THR OG1 : rot 75:sc= 0.587 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.398 X(o=-0.4,f=-0.013) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.229 USER MOD Single : A 21 ASN : amide:sc=-0.00243 X(o=-0.0024,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc=-0.00768 X(o=-0.0077,f=-0.48) USER MOD Single : B 4 GLN : amide:sc= 0.599 K(o=0.6,f=-2.8!) USER MOD Single : B 5 HIS : no HD1:sc= -0.115 X(o=-0.12,f=-0.036) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.134 X(o=-0.13,f=-0.13) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.750 -0.604 -3.561 1.00 25.00 N ATOM 11 CA ILE A 2 0.281 -0.907 -4.900 1.00 25.00 C ATOM 12 C ILE A 2 0.145 -2.414 -5.103 1.00 25.00 C ATOM 13 O ILE A 2 -0.683 -2.855 -5.882 1.00 25.00 O ATOM 14 CB ILE A 2 1.259 -0.278 -5.949 1.00 25.00 C ATOM 15 CG1 ILE A 2 0.697 -0.370 -7.405 1.00 25.00 C ATOM 16 CG2 ILE A 2 2.687 -0.922 -5.763 1.00 25.00 C ATOM 17 CD1 ILE A 2 1.559 0.266 -8.537 1.00 25.00 C ATOM 0 HA ILE A 2 -0.709 -0.473 -5.039 1.00 25.00 H new ATOM 0 HB ILE A 2 1.356 0.793 -5.772 1.00 25.00 H new ATOM 0 HG12 ILE A 2 0.547 -1.423 -7.644 1.00 25.00 H new ATOM 0 HG13 ILE A 2 -0.285 0.104 -7.420 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.377 -0.492 -6.488 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.048 -0.721 -4.755 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.623 -1.999 -5.917 1.00 25.00 H new ATOM 0 HD11 ILE A 2 1.057 0.133 -9.495 1.00 25.00 H new ATOM 0 HD12 ILE A 2 1.690 1.330 -8.340 1.00 25.00 H new ATOM 0 HD13 ILE A 2 2.534 -0.220 -8.568 1.00 25.00 H new ATOM 29 N VAL A 3 0.870 -3.209 -4.321 1.00 25.00 N ATOM 30 CA VAL A 3 0.863 -4.656 -4.450 1.00 25.00 C ATOM 31 C VAL A 3 -0.506 -5.221 -4.037 1.00 25.00 C ATOM 32 O VAL A 3 -1.073 -6.062 -4.720 1.00 25.00 O ATOM 33 CB VAL A 3 1.972 -5.366 -3.594 1.00 25.00 C ATOM 34 CG1 VAL A 3 2.028 -6.871 -3.926 1.00 25.00 C ATOM 35 CG2 VAL A 3 3.341 -4.737 -3.934 1.00 25.00 C ATOM 0 H VAL A 3 1.479 -2.863 -3.579 1.00 25.00 H new ATOM 0 HA VAL A 3 1.072 -4.861 -5.500 1.00 25.00 H new ATOM 0 HB VAL A 3 1.738 -5.240 -2.537 1.00 25.00 H new ATOM 0 HG11 VAL A 3 2.802 -7.348 -3.324 1.00 25.00 H new ATOM 0 HG12 VAL A 3 1.063 -7.328 -3.706 1.00 25.00 H new ATOM 0 HG13 VAL A 3 2.259 -7.002 -4.983 1.00 25.00 H new ATOM 0 HG21 VAL A 3 4.120 -5.222 -3.346 1.00 25.00 H new ATOM 0 HG22 VAL A 3 3.550 -4.872 -4.995 1.00 25.00 H new ATOM 0 HG23 VAL A 3 3.320 -3.672 -3.701 1.00 25.00 H new ATOM 45 N GLU A 4 -1.047 -4.767 -2.939 1.00 25.00 N ATOM 46 CA GLU A 4 -2.381 -5.262 -2.532 1.00 25.00 C ATOM 47 C GLU A 4 -3.469 -4.708 -3.452 1.00 25.00 C ATOM 48 O GLU A 4 -4.491 -5.351 -3.647 1.00 25.00 O ATOM 49 CB GLU A 4 -2.696 -4.873 -1.085 1.00 25.00 C ATOM 50 CG GLU A 4 -1.918 -5.668 -0.064 1.00 25.00 C ATOM 51 CD GLU A 4 -2.311 -5.221 1.335 1.00 25.00 C ATOM 52 OE1 GLU A 4 -2.116 -4.004 1.604 1.00 25.00 O ATOM 53 OE2 GLU A 4 -2.812 -6.046 2.147 1.00 25.00 O ATOM 0 H GLU A 4 -0.623 -4.081 -2.315 1.00 25.00 H new ATOM 0 HA GLU A 4 -2.363 -6.349 -2.610 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -2.483 -3.813 -0.948 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -3.762 -5.010 -0.904 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -2.119 -6.732 -0.187 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -0.848 -5.526 -0.215 1.00 25.00 H new ATOM 60 N GLN A 5 -3.247 -3.531 -4.061 1.00 25.00 N ATOM 61 CA GLN A 5 -4.239 -2.951 -5.017 1.00 25.00 C ATOM 62 C GLN A 5 -4.273 -3.813 -6.322 1.00 25.00 C ATOM 63 O GLN A 5 -5.335 -4.038 -6.888 1.00 25.00 O ATOM 64 CB GLN A 5 -3.891 -1.478 -5.423 1.00 25.00 C ATOM 65 CG GLN A 5 -4.287 -0.310 -4.438 1.00 25.00 C ATOM 66 CD GLN A 5 -5.752 0.148 -4.527 1.00 25.00 C ATOM 67 OE1 GLN A 5 -6.629 -0.597 -4.136 1.00 25.00 O ATOM 68 NE2 GLN A 5 -5.995 1.350 -5.001 1.00 25.00 N ATOM 0 H GLN A 5 -2.411 -2.963 -3.921 1.00 25.00 H new ATOM 0 HA GLN A 5 -5.204 -2.952 -4.510 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -2.814 -1.425 -5.584 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -4.367 -1.278 -6.383 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -4.084 -0.632 -3.417 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -3.642 0.546 -4.636 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -5.225 1.939 -5.317 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -6.954 1.694 -5.052 1.00 25.00 H new ATOM 77 N CYS A 6 -3.112 -4.311 -6.763 1.00 25.00 N ATOM 78 CA CYS A 6 -3.010 -5.129 -7.997 1.00 25.00 C ATOM 79 C CYS A 6 -3.521 -6.530 -7.722 1.00 25.00 C ATOM 80 O CYS A 6 -3.984 -7.254 -8.589 1.00 25.00 O ATOM 81 CB CYS A 6 -1.521 -5.089 -8.415 1.00 25.00 C ATOM 82 SG CYS A 6 -1.157 -5.658 -10.115 1.00 25.00 S ATOM 0 H CYS A 6 -2.221 -4.166 -6.288 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.622 -4.747 -8.814 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.161 -4.066 -8.309 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -0.950 -5.701 -7.717 1.00 25.00 H new ATOM 87 N CYS A 7 -3.358 -6.930 -6.463 1.00 25.00 N ATOM 88 CA CYS A 7 -3.857 -8.226 -5.988 1.00 25.00 C ATOM 89 C CYS A 7 -5.386 -8.262 -5.906 1.00 25.00 C ATOM 90 O CYS A 7 -6.015 -9.086 -6.559 1.00 25.00 O ATOM 91 CB CYS A 7 -3.242 -8.554 -4.610 1.00 25.00 C ATOM 92 SG CYS A 7 -3.843 -10.072 -3.798 1.00 25.00 S ATOM 0 H CYS A 7 -2.884 -6.377 -5.749 1.00 25.00 H new ATOM 0 HA CYS A 7 -3.554 -8.981 -6.714 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -2.161 -8.634 -4.728 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -3.429 -7.712 -3.943 1.00 25.00 H new ATOM 97 N THR A 8 -5.971 -7.451 -5.016 1.00 25.00 N ATOM 98 CA THR A 8 -7.374 -7.639 -4.583 1.00 25.00 C ATOM 99 C THR A 8 -8.364 -6.905 -5.514 1.00 25.00 C ATOM 100 O THR A 8 -9.461 -6.537 -5.087 1.00 25.00 O ATOM 101 CB THR A 8 -7.563 -7.174 -3.068 1.00 25.00 C ATOM 102 OG1 THR A 8 -6.300 -7.264 -2.398 1.00 25.00 O ATOM 103 CG2 THR A 8 -8.514 -8.076 -2.306 1.00 25.00 C ATOM 0 H THR A 8 -5.501 -6.658 -4.579 1.00 25.00 H new ATOM 0 HA THR A 8 -7.598 -8.704 -4.647 1.00 25.00 H new ATOM 0 HB THR A 8 -7.961 -6.160 -3.090 1.00 25.00 H new ATOM 0 HG1 THR A 8 -5.722 -6.527 -2.688 1.00 25.00 H new ATOM 0 HG21 THR A 8 -8.610 -7.720 -1.280 1.00 25.00 H new ATOM 0 HG22 THR A 8 -9.492 -8.064 -2.788 1.00 25.00 H new ATOM 0 HG23 THR A 8 -8.125 -9.094 -2.301 1.00 25.00 H new ATOM 111 N SER A 9 -7.957 -6.712 -6.738 1.00 25.00 N ATOM 112 CA SER A 9 -8.767 -5.999 -7.688 1.00 25.00 C ATOM 113 C SER A 9 -8.227 -6.348 -9.063 1.00 25.00 C ATOM 114 O SER A 9 -7.103 -6.880 -9.179 1.00 25.00 O ATOM 115 CB SER A 9 -8.644 -4.467 -7.462 1.00 25.00 C ATOM 116 OG SER A 9 -9.561 -3.709 -8.231 1.00 25.00 O ATOM 0 H SER A 9 -7.063 -7.041 -7.103 1.00 25.00 H new ATOM 0 HA SER A 9 -9.817 -6.273 -7.583 1.00 25.00 H new ATOM 0 HB2 SER A 9 -8.800 -4.249 -6.405 1.00 25.00 H new ATOM 0 HB3 SER A 9 -7.629 -4.152 -7.705 1.00 25.00 H new ATOM 0 HG SER A 9 -9.435 -2.755 -8.044 1.00 25.00 H new ATOM 122 N ILE A 10 -8.973 -6.030 -10.070 1.00 25.00 N ATOM 123 CA ILE A 10 -8.488 -6.088 -11.440 1.00 25.00 C ATOM 124 C ILE A 10 -7.409 -5.041 -11.462 1.00 25.00 C ATOM 125 O ILE A 10 -7.652 -3.914 -11.135 1.00 25.00 O ATOM 126 CB ILE A 10 -9.555 -5.687 -12.451 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.752 -6.660 -12.366 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.954 -5.524 -13.885 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.556 -8.056 -13.024 1.00 25.00 C ATOM 0 H ILE A 10 -9.941 -5.720 -9.982 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.169 -7.096 -11.706 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.943 -4.699 -12.202 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.997 -6.809 -11.314 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.615 -6.182 -12.830 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.743 -5.238 -14.580 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.185 -4.752 -13.871 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.514 -6.469 -14.205 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.463 -8.648 -12.899 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.347 -7.931 -14.087 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -9.720 -8.569 -12.548 1.00 25.00 H new ATOM 141 N CYS A 11 -6.179 -5.470 -11.732 1.00 25.00 N ATOM 142 CA CYS A 11 -5.033 -4.584 -11.771 1.00 25.00 C ATOM 143 C CYS A 11 -5.141 -3.743 -13.072 1.00 25.00 C ATOM 144 O CYS A 11 -5.077 -4.293 -14.179 1.00 25.00 O ATOM 145 CB CYS A 11 -3.754 -5.419 -11.752 1.00 25.00 C ATOM 146 SG CYS A 11 -2.226 -4.456 -11.366 1.00 25.00 S ATOM 0 H CYS A 11 -5.955 -6.445 -11.930 1.00 25.00 H new ATOM 0 HA CYS A 11 -5.008 -3.918 -10.908 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.864 -6.215 -11.015 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.632 -5.898 -12.723 1.00 25.00 H new ATOM 151 N SER A 12 -5.321 -2.448 -12.954 1.00 25.00 N ATOM 152 CA SER A 12 -5.449 -1.574 -14.077 1.00 25.00 C ATOM 153 C SER A 12 -4.139 -1.576 -14.890 1.00 25.00 C ATOM 154 O SER A 12 -3.035 -1.592 -14.291 1.00 25.00 O ATOM 155 CB SER A 12 -5.729 -0.157 -13.613 1.00 25.00 C ATOM 156 OG SER A 12 -5.775 -0.149 -12.167 1.00 25.00 O ATOM 0 H SER A 12 -5.383 -1.972 -12.054 1.00 25.00 H new ATOM 0 HA SER A 12 -6.275 -1.925 -14.695 1.00 25.00 H new ATOM 0 HB2 SER A 12 -4.953 0.519 -13.971 1.00 25.00 H new ATOM 0 HB3 SER A 12 -6.675 0.197 -14.024 1.00 25.00 H new ATOM 0 HG SER A 12 -6.385 0.555 -11.863 1.00 25.00 H new ATOM 162 N LEU A 13 -4.249 -1.553 -16.216 1.00 25.00 N ATOM 163 CA LEU A 13 -3.087 -1.671 -17.083 1.00 25.00 C ATOM 164 C LEU A 13 -2.024 -0.611 -16.751 1.00 25.00 C ATOM 165 O LEU A 13 -0.842 -0.882 -16.846 1.00 25.00 O ATOM 166 CB LEU A 13 -3.527 -1.527 -18.562 1.00 25.00 C ATOM 167 CG LEU A 13 -2.445 -1.621 -19.662 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.755 -2.985 -19.641 1.00 25.00 C ATOM 169 CD2 LEU A 13 -3.018 -1.341 -20.985 1.00 25.00 C ATOM 0 H LEU A 13 -5.135 -1.453 -16.711 1.00 25.00 H new ATOM 0 HA LEU A 13 -2.642 -2.653 -16.921 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -4.273 -2.296 -18.763 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -4.026 -0.564 -18.668 1.00 25.00 H new ATOM 0 HG LEU A 13 -1.690 -0.863 -19.454 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -0.999 -3.022 -20.425 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -1.280 -3.138 -18.672 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -2.493 -3.769 -19.811 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -2.237 -1.413 -21.742 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -3.803 -2.066 -21.202 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -3.440 -0.336 -20.993 1.00 25.00 H new ATOM 181 N TYR A 14 -2.429 0.620 -16.368 1.00 25.00 N ATOM 182 CA TYR A 14 -1.450 1.674 -16.017 1.00 25.00 C ATOM 183 C TYR A 14 -0.777 1.434 -14.685 1.00 25.00 C ATOM 184 O TYR A 14 0.388 1.807 -14.515 1.00 25.00 O ATOM 185 CB TYR A 14 -2.137 3.043 -15.936 1.00 25.00 C ATOM 186 CG TYR A 14 -3.346 3.143 -15.032 1.00 25.00 C ATOM 187 CD1 TYR A 14 -3.200 3.493 -13.663 1.00 25.00 C ATOM 188 CD2 TYR A 14 -4.659 2.947 -15.543 1.00 25.00 C ATOM 189 CE1 TYR A 14 -4.377 3.642 -12.818 1.00 25.00 C ATOM 190 CE2 TYR A 14 -5.811 3.064 -14.690 1.00 25.00 C ATOM 191 CZ TYR A 14 -5.630 3.408 -13.329 1.00 25.00 C ATOM 192 OH TYR A 14 -6.681 3.504 -12.472 1.00 25.00 O ATOM 0 H TYR A 14 -3.406 0.905 -16.295 1.00 25.00 H new ATOM 0 HA TYR A 14 -0.698 1.649 -16.806 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -1.401 3.774 -15.602 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -2.440 3.332 -16.942 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -2.215 3.649 -13.248 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -4.793 2.707 -16.587 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -4.264 3.938 -11.785 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -6.802 2.891 -15.083 1.00 25.00 H new ATOM 0 HH TYR A 14 -7.514 3.317 -12.954 1.00 25.00 H new ATOM 202 N GLN A 15 -1.431 0.696 -13.793 1.00 25.00 N ATOM 203 CA GLN A 15 -0.799 0.422 -12.521 1.00 25.00 C ATOM 204 C GLN A 15 0.177 -0.714 -12.741 1.00 25.00 C ATOM 205 O GLN A 15 1.216 -0.746 -12.169 1.00 25.00 O ATOM 206 CB GLN A 15 -1.790 0.054 -11.405 1.00 25.00 C ATOM 207 CG GLN A 15 -2.569 1.216 -10.869 1.00 25.00 C ATOM 208 CD GLN A 15 -3.269 0.909 -9.541 1.00 25.00 C ATOM 209 OE1 GLN A 15 -2.671 0.967 -8.452 1.00 25.00 O ATOM 210 NE2 GLN A 15 -4.535 0.620 -9.607 1.00 25.00 N ATOM 0 H GLN A 15 -2.360 0.294 -13.923 1.00 25.00 H new ATOM 0 HA GLN A 15 -0.303 1.331 -12.182 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -2.487 -0.692 -11.785 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -1.241 -0.410 -10.586 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -1.897 2.063 -10.731 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -3.315 1.516 -11.605 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -5.002 0.579 -10.513 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -5.061 0.435 -8.753 1.00 25.00 H new ATOM 219 N LEU A 16 -0.170 -1.616 -13.669 1.00 25.00 N ATOM 220 CA LEU A 16 0.741 -2.665 -14.103 1.00 25.00 C ATOM 221 C LEU A 16 1.986 -2.013 -14.675 1.00 25.00 C ATOM 222 O LEU A 16 3.066 -2.365 -14.299 1.00 25.00 O ATOM 223 CB LEU A 16 0.095 -3.548 -15.129 1.00 25.00 C ATOM 224 CG LEU A 16 0.595 -4.969 -15.424 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.504 -5.576 -16.279 1.00 25.00 C ATOM 226 CD2 LEU A 16 1.929 -5.107 -16.066 1.00 25.00 C ATOM 0 H LEU A 16 -1.080 -1.634 -14.130 1.00 25.00 H new ATOM 0 HA LEU A 16 1.005 -3.292 -13.251 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -0.954 -3.638 -14.847 1.00 25.00 H new ATOM 0 HB3 LEU A 16 0.126 -3.004 -16.073 1.00 25.00 H new ATOM 0 HG LEU A 16 0.774 -5.480 -14.478 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -0.236 -6.599 -16.543 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -1.440 -5.578 -15.721 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.625 -4.987 -17.188 1.00 25.00 H new ATOM 0 HD21 LEU A 16 2.154 -6.163 -16.215 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.923 -4.598 -17.030 1.00 25.00 H new ATOM 0 HD23 LEU A 16 2.689 -4.661 -15.425 1.00 25.00 H new ATOM 238 N GLU A 17 1.803 -1.061 -15.592 1.00 25.00 N ATOM 239 CA GLU A 17 2.904 -0.406 -16.255 1.00 25.00 C ATOM 240 C GLU A 17 3.730 0.385 -15.233 1.00 25.00 C ATOM 241 O GLU A 17 4.914 0.532 -15.414 1.00 25.00 O ATOM 242 CB GLU A 17 2.437 0.591 -17.355 1.00 25.00 C ATOM 243 CG GLU A 17 2.029 -0.047 -18.685 1.00 25.00 C ATOM 244 CD GLU A 17 1.938 0.946 -19.848 1.00 25.00 C ATOM 245 OE1 GLU A 17 1.623 2.126 -19.599 1.00 25.00 O ATOM 246 OE2 GLU A 17 2.117 0.538 -21.001 1.00 25.00 O ATOM 0 H GLU A 17 0.884 -0.731 -15.887 1.00 25.00 H new ATOM 0 HA GLU A 17 3.493 -1.194 -16.725 1.00 25.00 H new ATOM 0 HB2 GLU A 17 1.592 1.161 -16.970 1.00 25.00 H new ATOM 0 HB3 GLU A 17 3.242 1.302 -17.543 1.00 25.00 H new ATOM 0 HG2 GLU A 17 2.749 -0.825 -18.940 1.00 25.00 H new ATOM 0 HG3 GLU A 17 1.063 -0.536 -18.561 1.00 25.00 H new ATOM 253 N ASN A 18 3.123 0.821 -14.144 1.00 25.00 N ATOM 254 CA ASN A 18 3.833 1.510 -13.064 1.00 25.00 C ATOM 255 C ASN A 18 4.933 0.626 -12.442 1.00 25.00 C ATOM 256 O ASN A 18 5.823 1.158 -11.815 1.00 25.00 O ATOM 257 CB ASN A 18 2.883 2.012 -11.978 1.00 25.00 C ATOM 258 CG ASN A 18 3.474 3.070 -11.112 1.00 25.00 C ATOM 259 OD1 ASN A 18 3.832 4.131 -11.567 1.00 25.00 O ATOM 260 ND2 ASN A 18 3.563 2.802 -9.825 1.00 25.00 N ATOM 0 H ASN A 18 2.123 0.711 -13.976 1.00 25.00 H new ATOM 0 HA ASN A 18 4.310 2.377 -13.521 1.00 25.00 H new ATOM 0 HB2 ASN A 18 1.980 2.401 -12.448 1.00 25.00 H new ATOM 0 HB3 ASN A 18 2.580 1.171 -11.354 1.00 25.00 H new ATOM 0 HD21 ASN A 18 3.942 3.499 -9.184 1.00 25.00 H new ATOM 0 HD22 ASN A 18 3.253 1.898 -9.470 1.00 25.00 H new ATOM 267 N TYR A 19 4.818 -0.703 -12.556 1.00 25.00 N ATOM 268 CA TYR A 19 5.891 -1.591 -12.139 1.00 25.00 C ATOM 269 C TYR A 19 7.071 -1.635 -13.112 1.00 25.00 C ATOM 270 O TYR A 19 8.173 -2.021 -12.728 1.00 25.00 O ATOM 271 CB TYR A 19 5.357 -3.026 -12.051 1.00 25.00 C ATOM 272 CG TYR A 19 4.450 -3.271 -10.858 1.00 25.00 C ATOM 273 CD1 TYR A 19 5.002 -3.530 -9.581 1.00 25.00 C ATOM 274 CD2 TYR A 19 3.029 -3.231 -10.980 1.00 25.00 C ATOM 275 CE1 TYR A 19 4.170 -3.762 -8.443 1.00 25.00 C ATOM 276 CE2 TYR A 19 2.211 -3.402 -9.855 1.00 25.00 C ATOM 277 CZ TYR A 19 2.808 -3.664 -8.587 1.00 25.00 C ATOM 278 OH TYR A 19 2.024 -3.801 -7.493 1.00 25.00 O ATOM 0 H TYR A 19 3.996 -1.177 -12.931 1.00 25.00 H new ATOM 0 HA TYR A 19 6.239 -1.200 -11.183 1.00 25.00 H new ATOM 0 HB2 TYR A 19 4.810 -3.257 -12.965 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.200 -3.715 -12.002 1.00 25.00 H new ATOM 0 HD1 TYR A 19 6.075 -3.553 -9.464 1.00 25.00 H new ATOM 0 HD2 TYR A 19 2.580 -3.067 -11.948 1.00 25.00 H new ATOM 0 HE1 TYR A 19 4.605 -4.010 -7.486 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.137 -3.336 -9.948 1.00 25.00 H new ATOM 0 HH TYR A 19 1.083 -3.706 -7.751 1.00 25.00 H new ATOM 288 N CYS A 20 6.784 -1.340 -14.377 1.00 25.00 N ATOM 289 CA CYS A 20 7.736 -1.550 -15.473 1.00 25.00 C ATOM 290 C CYS A 20 8.801 -0.442 -15.575 1.00 25.00 C ATOM 291 O CYS A 20 8.620 0.654 -15.080 1.00 25.00 O ATOM 292 CB CYS A 20 6.930 -1.556 -16.799 1.00 25.00 C ATOM 293 SG CYS A 20 7.696 -2.554 -18.100 1.00 25.00 S ATOM 0 H CYS A 20 5.890 -0.950 -14.674 1.00 25.00 H new ATOM 0 HA CYS A 20 8.257 -2.488 -15.283 1.00 25.00 H new ATOM 0 HB2 CYS A 20 5.927 -1.934 -16.604 1.00 25.00 H new ATOM 0 HB3 CYS A 20 6.821 -0.531 -17.154 1.00 25.00 H new ATOM 298 N ASN A 21 9.935 -0.797 -16.193 1.00 25.00 N ATOM 299 CA ASN A 21 11.015 0.142 -16.417 1.00 25.00 C ATOM 300 C ASN A 21 10.779 0.841 -17.767 1.00 25.00 C ATOM 301 O ASN A 21 10.473 2.048 -17.765 1.00 25.00 O ATOM 302 CB ASN A 21 12.378 -0.604 -16.490 1.00 25.00 C ATOM 303 CG ASN A 21 13.295 -0.323 -15.347 1.00 25.00 C ATOM 304 OD1 ASN A 21 13.787 0.752 -15.174 1.00 25.00 O ATOM 305 ND2 ASN A 21 13.523 -1.348 -14.537 1.00 25.00 N ATOM 306 OXT ASN A 21 10.912 0.144 -18.803 1.00 25.00 O ATOM 0 H ASN A 21 10.118 -1.737 -16.545 1.00 25.00 H new ATOM 0 HA ASN A 21 11.039 0.860 -15.597 1.00 25.00 H new ATOM 0 HB2 ASN A 21 12.190 -1.677 -16.534 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.879 -0.330 -17.418 1.00 25.00 H new ATOM 0 HD21 ASN A 21 14.138 -1.234 -13.731 1.00 25.00 H new ATOM 0 HD22 ASN A 21 13.083 -2.250 -14.720 1.00 25.00 H new ATOM 314 N PHE B 1 -2.811 -7.741 -23.188 1.00 25.00 N ATOM 315 CA PHE B 1 -2.923 -7.927 -21.732 1.00 25.00 C ATOM 316 C PHE B 1 -4.223 -8.638 -21.365 1.00 25.00 C ATOM 317 O PHE B 1 -4.170 -9.792 -20.924 1.00 25.00 O ATOM 318 CB PHE B 1 -2.852 -6.590 -20.998 1.00 25.00 C ATOM 319 CG PHE B 1 -3.108 -6.731 -19.493 1.00 25.00 C ATOM 320 CD1 PHE B 1 -2.455 -7.741 -18.772 1.00 25.00 C ATOM 321 CD2 PHE B 1 -4.034 -5.853 -18.828 1.00 25.00 C ATOM 322 CE1 PHE B 1 -2.700 -7.901 -17.420 1.00 25.00 C ATOM 323 CE2 PHE B 1 -4.274 -6.008 -17.471 1.00 25.00 C ATOM 324 CZ PHE B 1 -3.619 -7.019 -16.772 1.00 25.00 C ATOM 0 H1 PHE B 1 -1.918 -7.255 -23.408 1.00 25.00 H new ATOM 0 H2 PHE B 1 -2.826 -8.668 -23.659 1.00 25.00 H new ATOM 0 H3 PHE B 1 -3.610 -7.168 -23.527 1.00 25.00 H new ATOM 0 HA PHE B 1 -2.081 -8.546 -21.423 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -1.870 -6.144 -21.156 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -3.585 -5.906 -21.425 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -1.758 -8.396 -19.274 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -4.540 -5.077 -19.383 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -2.204 -8.681 -16.862 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.963 -5.351 -16.961 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.810 -7.139 -15.716 1.00 25.00 H new ATOM 336 N VAL B 2 -5.372 -7.947 -21.504 1.00 25.00 N ATOM 337 CA VAL B 2 -6.723 -8.438 -21.048 1.00 25.00 C ATOM 338 C VAL B 2 -6.837 -8.364 -19.512 1.00 25.00 C ATOM 339 O VAL B 2 -5.923 -8.765 -18.774 1.00 25.00 O ATOM 340 CB VAL B 2 -7.122 -9.886 -21.590 1.00 25.00 C ATOM 341 CG1 VAL B 2 -8.615 -10.181 -21.303 1.00 25.00 C ATOM 342 CG2 VAL B 2 -6.909 -9.970 -23.124 1.00 25.00 C ATOM 0 H VAL B 2 -5.407 -7.024 -21.937 1.00 25.00 H new ATOM 0 HA VAL B 2 -7.449 -7.761 -21.498 1.00 25.00 H new ATOM 0 HB VAL B 2 -6.489 -10.613 -21.081 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -8.869 -11.172 -21.679 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -8.793 -10.144 -20.228 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -9.235 -9.435 -21.799 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -7.186 -10.964 -23.476 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -7.530 -9.224 -23.619 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -5.861 -9.782 -23.357 1.00 25.00 H new ATOM 352 N ASN B 3 -7.921 -7.747 -19.051 1.00 25.00 N ATOM 353 CA ASN B 3 -8.093 -7.486 -17.624 1.00 25.00 C ATOM 354 C ASN B 3 -8.146 -8.731 -16.750 1.00 25.00 C ATOM 355 O ASN B 3 -8.907 -9.666 -17.096 1.00 25.00 O ATOM 356 CB ASN B 3 -9.416 -6.777 -17.379 1.00 25.00 C ATOM 357 CG ASN B 3 -9.324 -5.319 -17.591 1.00 25.00 C ATOM 358 OD1 ASN B 3 -8.357 -4.685 -17.140 1.00 25.00 O ATOM 359 ND2 ASN B 3 -10.313 -4.755 -18.278 1.00 25.00 N ATOM 0 H ASN B 3 -8.688 -7.420 -19.639 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.217 -6.896 -17.355 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -10.175 -7.190 -18.044 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -9.746 -6.972 -16.359 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -10.301 -3.751 -18.458 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -11.083 -5.326 -18.625 1.00 25.00 H new ATOM 366 N GLN B 4 -7.440 -8.719 -15.617 1.00 25.00 N ATOM 367 CA GLN B 4 -7.468 -9.801 -14.633 1.00 25.00 C ATOM 368 C GLN B 4 -7.100 -9.309 -13.233 1.00 25.00 C ATOM 369 O GLN B 4 -6.550 -8.207 -13.099 1.00 25.00 O ATOM 370 CB GLN B 4 -6.448 -10.876 -15.064 1.00 25.00 C ATOM 371 CG GLN B 4 -7.057 -12.276 -15.320 1.00 25.00 C ATOM 372 CD GLN B 4 -7.150 -13.097 -14.046 1.00 25.00 C ATOM 373 OE1 GLN B 4 -7.927 -12.789 -13.163 1.00 25.00 O ATOM 374 NE2 GLN B 4 -6.364 -14.156 -13.955 1.00 25.00 N ATOM 0 H GLN B 4 -6.826 -7.948 -15.355 1.00 25.00 H new ATOM 0 HA GLN B 4 -8.481 -10.202 -14.593 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -5.948 -10.540 -15.972 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -5.683 -10.963 -14.292 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -8.051 -12.165 -15.753 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -6.448 -12.808 -16.051 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -5.724 -14.383 -14.716 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -6.397 -14.746 -13.123 1.00 25.00 H new ATOM 383 N HIS B 5 -7.256 -10.165 -12.248 1.00 25.00 N ATOM 384 CA HIS B 5 -6.667 -9.949 -10.925 1.00 25.00 C ATOM 385 C HIS B 5 -5.270 -10.488 -10.998 1.00 25.00 C ATOM 386 O HIS B 5 -5.095 -11.567 -11.596 1.00 25.00 O ATOM 387 CB HIS B 5 -7.410 -10.749 -9.832 1.00 25.00 C ATOM 388 CG HIS B 5 -8.613 -10.074 -9.293 1.00 25.00 C ATOM 389 ND1 HIS B 5 -9.772 -9.882 -9.993 1.00 25.00 N ATOM 390 CD2 HIS B 5 -8.858 -9.545 -8.060 1.00 25.00 C ATOM 391 CE1 HIS B 5 -10.651 -9.276 -9.191 1.00 25.00 C ATOM 392 NE2 HIS B 5 -10.163 -9.037 -8.014 1.00 25.00 N ATOM 0 H HIS B 5 -7.790 -11.030 -12.330 1.00 25.00 H new ATOM 0 HA HIS B 5 -6.717 -8.890 -10.672 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -7.703 -11.715 -10.242 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -6.721 -10.947 -9.011 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -8.153 -9.521 -7.243 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.655 -9.014 -9.489 1.00 25.00 H new ATOM 0 HE2 HIS B 5 -10.626 -8.580 -7.228 1.00 25.00 H new ATOM 400 N LEU B 6 -4.313 -9.783 -10.411 1.00 25.00 N ATOM 401 CA LEU B 6 -2.906 -10.160 -10.493 1.00 25.00 C ATOM 402 C LEU B 6 -2.239 -10.177 -9.118 1.00 25.00 C ATOM 403 O LEU B 6 -1.501 -9.264 -8.739 1.00 25.00 O ATOM 404 CB LEU B 6 -2.152 -9.209 -11.439 1.00 25.00 C ATOM 405 CG LEU B 6 -2.230 -9.371 -12.988 1.00 25.00 C ATOM 406 CD1 LEU B 6 -2.179 -10.839 -13.370 1.00 25.00 C ATOM 407 CD2 LEU B 6 -3.476 -8.785 -13.571 1.00 25.00 C ATOM 0 H LEU B 6 -4.487 -8.938 -9.867 1.00 25.00 H new ATOM 0 HA LEU B 6 -2.862 -11.173 -10.892 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -2.490 -8.199 -11.209 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -1.098 -9.262 -11.167 1.00 25.00 H new ATOM 0 HG LEU B 6 -1.372 -8.832 -13.390 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -2.234 -10.935 -14.454 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -1.246 -11.275 -13.014 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -3.020 -11.363 -12.916 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -3.474 -8.928 -14.652 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.347 -9.280 -13.141 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -3.517 -7.719 -13.346 1.00 25.00 H new ATOM 419 N CYS B 7 -2.513 -11.254 -8.375 1.00 25.00 N ATOM 420 CA CYS B 7 -1.954 -11.424 -7.039 1.00 25.00 C ATOM 421 C CYS B 7 -0.788 -12.457 -6.972 1.00 25.00 C ATOM 422 O CYS B 7 0.261 -12.156 -6.464 1.00 25.00 O ATOM 423 CB CYS B 7 -3.118 -11.820 -6.109 1.00 25.00 C ATOM 424 SG CYS B 7 -2.641 -11.590 -4.384 1.00 25.00 S ATOM 0 H CYS B 7 -3.118 -12.017 -8.679 1.00 25.00 H new ATOM 0 HA CYS B 7 -1.498 -10.486 -6.723 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -3.996 -11.215 -6.335 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -3.394 -12.860 -6.282 1.00 25.00 H new ATOM 429 N GLY B 8 -1.031 -13.675 -7.424 1.00 25.00 N ATOM 430 CA GLY B 8 0.022 -14.712 -7.452 1.00 25.00 C ATOM 431 C GLY B 8 0.891 -14.700 -8.707 1.00 25.00 C ATOM 432 O GLY B 8 1.145 -13.688 -9.292 1.00 25.00 O ATOM 0 H GLY B 8 -1.937 -13.983 -7.777 1.00 25.00 H new ATOM 0 HA2 GLY B 8 0.664 -14.584 -6.580 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -0.448 -15.691 -7.360 1.00 25.00 H new ATOM 436 N SER B 9 1.385 -15.877 -9.064 1.00 25.00 N ATOM 437 CA SER B 9 2.298 -16.012 -10.187 1.00 25.00 C ATOM 438 C SER B 9 1.693 -15.433 -11.523 1.00 25.00 C ATOM 439 O SER B 9 2.441 -15.135 -12.449 1.00 25.00 O ATOM 440 CB SER B 9 2.728 -17.475 -10.391 1.00 25.00 C ATOM 441 OG SER B 9 4.096 -17.526 -10.812 1.00 25.00 O ATOM 0 H SER B 9 1.167 -16.754 -8.590 1.00 25.00 H new ATOM 0 HA SER B 9 3.179 -15.421 -9.937 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.603 -18.033 -9.463 1.00 25.00 H new ATOM 0 HB3 SER B 9 2.091 -17.950 -11.137 1.00 25.00 H new ATOM 0 HG SER B 9 4.365 -18.460 -10.939 1.00 25.00 H new ATOM 447 N HIS B 10 0.401 -15.180 -11.588 1.00 25.00 N ATOM 448 CA HIS B 10 -0.228 -14.511 -12.729 1.00 25.00 C ATOM 449 C HIS B 10 0.447 -13.140 -12.973 1.00 25.00 C ATOM 450 O HIS B 10 0.515 -12.708 -14.117 1.00 25.00 O ATOM 451 CB HIS B 10 -1.693 -14.257 -12.421 1.00 25.00 C ATOM 452 CG HIS B 10 -2.425 -15.489 -12.041 1.00 25.00 C ATOM 453 ND1 HIS B 10 -3.175 -15.670 -10.915 1.00 25.00 N ATOM 454 CD2 HIS B 10 -2.503 -16.688 -12.706 1.00 25.00 C ATOM 455 CE1 HIS B 10 -3.627 -16.918 -10.908 1.00 25.00 C ATOM 456 NE2 HIS B 10 -3.255 -17.571 -11.991 1.00 25.00 N ATOM 0 H HIS B 10 -0.255 -15.432 -10.848 1.00 25.00 H new ATOM 0 HA HIS B 10 -0.122 -15.147 -13.608 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -1.768 -13.531 -11.611 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -2.171 -13.811 -13.294 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -2.036 -16.900 -13.657 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -4.224 -17.344 -10.115 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -3.482 -18.534 -12.241 1.00 25.00 H new ATOM 464 N LEU B 11 0.935 -12.495 -11.946 1.00 25.00 N ATOM 465 CA LEU B 11 1.630 -11.180 -12.089 1.00 25.00 C ATOM 466 C LEU B 11 2.898 -11.291 -12.910 1.00 25.00 C ATOM 467 O LEU B 11 3.185 -10.419 -13.649 1.00 25.00 O ATOM 468 CB LEU B 11 1.988 -10.634 -10.662 1.00 25.00 C ATOM 469 CG LEU B 11 2.645 -9.246 -10.594 1.00 25.00 C ATOM 470 CD1 LEU B 11 1.797 -8.157 -11.248 1.00 25.00 C ATOM 471 CD2 LEU B 11 2.965 -8.850 -9.153 1.00 25.00 C ATOM 0 H LEU B 11 0.879 -12.835 -10.986 1.00 25.00 H new ATOM 0 HA LEU B 11 0.956 -10.500 -12.609 1.00 25.00 H new ATOM 0 HB2 LEU B 11 1.073 -10.606 -10.070 1.00 25.00 H new ATOM 0 HB3 LEU B 11 2.656 -11.350 -10.183 1.00 25.00 H new ATOM 0 HG LEU B 11 3.573 -9.329 -11.159 1.00 25.00 H new ATOM 0 HD11 LEU B 11 2.311 -7.199 -11.169 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.640 -8.400 -12.299 1.00 25.00 H new ATOM 0 HD13 LEU B 11 0.833 -8.094 -10.743 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.429 -7.864 -9.141 1.00 25.00 H new ATOM 0 HD22 LEU B 11 2.045 -8.826 -8.569 1.00 25.00 H new ATOM 0 HD23 LEU B 11 3.650 -9.578 -8.719 1.00 25.00 H new ATOM 483 N VAL B 12 3.594 -12.405 -12.831 1.00 25.00 N ATOM 484 CA VAL B 12 4.772 -12.582 -13.638 1.00 25.00 C ATOM 485 C VAL B 12 4.398 -12.610 -15.122 1.00 25.00 C ATOM 486 O VAL B 12 5.058 -12.015 -15.963 1.00 25.00 O ATOM 487 CB VAL B 12 5.536 -13.918 -13.267 1.00 25.00 C ATOM 488 CG1 VAL B 12 6.733 -14.139 -14.180 1.00 25.00 C ATOM 489 CG2 VAL B 12 5.934 -13.880 -11.821 1.00 25.00 C ATOM 0 H VAL B 12 3.365 -13.191 -12.222 1.00 25.00 H new ATOM 0 HA VAL B 12 5.434 -11.739 -13.439 1.00 25.00 H new ATOM 0 HB VAL B 12 4.869 -14.766 -13.419 1.00 25.00 H new ATOM 0 HG11 VAL B 12 7.238 -15.064 -13.901 1.00 25.00 H new ATOM 0 HG12 VAL B 12 6.394 -14.208 -15.214 1.00 25.00 H new ATOM 0 HG13 VAL B 12 7.426 -13.303 -14.080 1.00 25.00 H new ATOM 0 HG21 VAL B 12 6.460 -14.799 -11.564 1.00 25.00 H new ATOM 0 HG22 VAL B 12 6.589 -13.026 -11.646 1.00 25.00 H new ATOM 0 HG23 VAL B 12 5.043 -13.787 -11.201 1.00 25.00 H new ATOM 499 N GLU B 13 3.290 -13.276 -15.421 1.00 25.00 N ATOM 500 CA GLU B 13 2.858 -13.387 -16.785 1.00 25.00 C ATOM 501 C GLU B 13 2.431 -12.009 -17.262 1.00 25.00 C ATOM 502 O GLU B 13 2.826 -11.586 -18.376 1.00 25.00 O ATOM 503 CB GLU B 13 1.708 -14.394 -16.917 1.00 25.00 C ATOM 504 CG GLU B 13 2.142 -15.860 -16.899 1.00 25.00 C ATOM 505 CD GLU B 13 2.342 -16.396 -18.333 1.00 25.00 C ATOM 506 OE1 GLU B 13 1.354 -16.413 -19.095 1.00 25.00 O ATOM 507 OE2 GLU B 13 3.463 -16.819 -18.670 1.00 25.00 O ATOM 0 H GLU B 13 2.689 -13.738 -14.739 1.00 25.00 H new ATOM 0 HA GLU B 13 3.677 -13.755 -17.403 1.00 25.00 H new ATOM 0 HB2 GLU B 13 1.001 -14.228 -16.104 1.00 25.00 H new ATOM 0 HB3 GLU B 13 1.175 -14.198 -17.847 1.00 25.00 H new ATOM 0 HG2 GLU B 13 3.070 -15.961 -16.336 1.00 25.00 H new ATOM 0 HG3 GLU B 13 1.391 -16.459 -16.385 1.00 25.00 H new ATOM 514 N ALA B 14 1.707 -11.284 -16.439 1.00 25.00 N ATOM 515 CA ALA B 14 1.236 -9.951 -16.837 1.00 25.00 C ATOM 516 C ALA B 14 2.434 -9.090 -17.227 1.00 25.00 C ATOM 517 O ALA B 14 2.409 -8.404 -18.233 1.00 25.00 O ATOM 518 CB ALA B 14 0.475 -9.304 -15.719 1.00 25.00 C ATOM 0 H ALA B 14 1.428 -11.577 -15.503 1.00 25.00 H new ATOM 0 HA ALA B 14 0.565 -10.050 -17.690 1.00 25.00 H new ATOM 0 HB1 ALA B 14 0.135 -8.317 -16.034 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -0.387 -9.920 -15.461 1.00 25.00 H new ATOM 0 HB3 ALA B 14 1.123 -9.204 -14.848 1.00 25.00 H new ATOM 524 N LEU B 15 3.481 -9.109 -16.412 1.00 25.00 N ATOM 525 CA LEU B 15 4.661 -8.316 -16.646 1.00 25.00 C ATOM 526 C LEU B 15 5.454 -8.798 -17.843 1.00 25.00 C ATOM 527 O LEU B 15 5.893 -7.951 -18.612 1.00 25.00 O ATOM 528 CB LEU B 15 5.536 -8.345 -15.377 1.00 25.00 C ATOM 529 CG LEU B 15 5.092 -7.538 -14.134 1.00 25.00 C ATOM 530 CD1 LEU B 15 5.752 -8.030 -12.864 1.00 25.00 C ATOM 531 CD2 LEU B 15 5.377 -6.044 -14.318 1.00 25.00 C ATOM 0 H LEU B 15 3.527 -9.681 -15.569 1.00 25.00 H new ATOM 0 HA LEU B 15 4.348 -7.296 -16.870 1.00 25.00 H new ATOM 0 HB2 LEU B 15 5.637 -9.387 -15.072 1.00 25.00 H new ATOM 0 HB3 LEU B 15 6.530 -7.996 -15.656 1.00 25.00 H new ATOM 0 HG LEU B 15 4.017 -7.690 -14.034 1.00 25.00 H new ATOM 0 HD11 LEU B 15 5.408 -7.432 -12.020 1.00 25.00 H new ATOM 0 HD12 LEU B 15 5.490 -9.075 -12.699 1.00 25.00 H new ATOM 0 HD13 LEU B 15 6.834 -7.938 -12.957 1.00 25.00 H new ATOM 0 HD21 LEU B 15 5.055 -5.500 -13.430 1.00 25.00 H new ATOM 0 HD22 LEU B 15 6.446 -5.893 -14.468 1.00 25.00 H new ATOM 0 HD23 LEU B 15 4.833 -5.674 -15.187 1.00 25.00 H new ATOM 543 N TYR B 16 5.513 -10.110 -18.067 1.00 25.00 N ATOM 544 CA TYR B 16 6.128 -10.659 -19.243 1.00 25.00 C ATOM 545 C TYR B 16 5.437 -10.205 -20.529 1.00 25.00 C ATOM 546 O TYR B 16 6.100 -9.821 -21.502 1.00 25.00 O ATOM 547 CB TYR B 16 6.125 -12.196 -19.153 1.00 25.00 C ATOM 548 CG TYR B 16 6.857 -12.846 -20.296 1.00 25.00 C ATOM 549 CD1 TYR B 16 8.289 -12.998 -20.275 1.00 25.00 C ATOM 550 CD2 TYR B 16 6.147 -13.325 -21.420 1.00 25.00 C ATOM 551 CE1 TYR B 16 8.961 -13.617 -21.389 1.00 25.00 C ATOM 552 CE2 TYR B 16 6.825 -13.920 -22.520 1.00 25.00 C ATOM 553 CZ TYR B 16 8.206 -14.075 -22.456 1.00 25.00 C ATOM 554 OH TYR B 16 8.762 -14.654 -23.538 1.00 25.00 O ATOM 0 H TYR B 16 5.132 -10.810 -17.430 1.00 25.00 H new ATOM 0 HA TYR B 16 7.152 -10.289 -19.285 1.00 25.00 H new ATOM 0 HB2 TYR B 16 6.583 -12.502 -18.213 1.00 25.00 H new ATOM 0 HB3 TYR B 16 5.095 -12.553 -19.136 1.00 25.00 H new ATOM 0 HD1 TYR B 16 8.858 -12.649 -19.426 1.00 25.00 H new ATOM 0 HD2 TYR B 16 5.071 -13.238 -21.444 1.00 25.00 H new ATOM 0 HE1 TYR B 16 10.036 -13.722 -21.392 1.00 25.00 H new ATOM 0 HE2 TYR B 16 6.276 -14.246 -23.391 1.00 25.00 H new ATOM 0 HH TYR B 16 8.059 -14.905 -24.172 1.00 25.00 H new ATOM 564 N LEU B 17 4.129 -10.129 -20.511 1.00 25.00 N ATOM 565 CA LEU B 17 3.358 -9.665 -21.687 1.00 25.00 C ATOM 566 C LEU B 17 3.443 -8.150 -21.960 1.00 25.00 C ATOM 567 O LEU B 17 3.487 -7.705 -23.111 1.00 25.00 O ATOM 568 CB LEU B 17 1.893 -10.025 -21.459 1.00 25.00 C ATOM 569 CG LEU B 17 1.545 -11.513 -21.427 1.00 25.00 C ATOM 570 CD1 LEU B 17 0.076 -11.726 -21.009 1.00 25.00 C ATOM 571 CD2 LEU B 17 1.770 -12.213 -22.776 1.00 25.00 C ATOM 0 H LEU B 17 3.556 -10.378 -19.705 1.00 25.00 H new ATOM 0 HA LEU B 17 3.794 -10.157 -22.557 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.578 -9.582 -20.514 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.302 -9.555 -22.245 1.00 25.00 H new ATOM 0 HG LEU B 17 2.220 -11.956 -20.695 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -0.147 -12.793 -20.994 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.084 -11.308 -20.015 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.581 -11.228 -21.722 1.00 25.00 H new ATOM 0 HD21 LEU B 17 1.505 -13.267 -22.688 1.00 25.00 H new ATOM 0 HD22 LEU B 17 1.147 -11.744 -23.537 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.818 -12.125 -23.061 1.00 25.00 H new ATOM 583 N VAL B 18 3.369 -7.352 -20.904 1.00 25.00 N ATOM 584 CA VAL B 18 3.217 -5.897 -21.078 1.00 25.00 C ATOM 585 C VAL B 18 4.531 -5.170 -21.222 1.00 25.00 C ATOM 586 O VAL B 18 4.665 -4.261 -22.056 1.00 25.00 O ATOM 587 CB VAL B 18 2.436 -5.290 -19.875 1.00 25.00 C ATOM 588 CG1 VAL B 18 2.297 -3.740 -20.081 1.00 25.00 C ATOM 589 CG2 VAL B 18 1.078 -5.915 -19.722 1.00 25.00 C ATOM 0 H VAL B 18 3.410 -7.668 -19.935 1.00 25.00 H new ATOM 0 HA VAL B 18 2.664 -5.761 -22.008 1.00 25.00 H new ATOM 0 HB VAL B 18 2.995 -5.497 -18.962 1.00 25.00 H new ATOM 0 HG11 VAL B 18 1.751 -3.309 -19.242 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.288 -3.290 -20.138 1.00 25.00 H new ATOM 0 HG13 VAL B 18 1.755 -3.543 -21.006 1.00 25.00 H new ATOM 0 HG21 VAL B 18 0.564 -5.465 -18.872 1.00 25.00 H new ATOM 0 HG22 VAL B 18 0.496 -5.747 -20.628 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.187 -6.986 -19.554 1.00 25.00 H new ATOM 599 N CYS B 19 5.530 -5.655 -20.479 1.00 25.00 N ATOM 600 CA CYS B 19 6.874 -5.051 -20.538 1.00 25.00 C ATOM 601 C CYS B 19 7.614 -5.636 -21.713 1.00 25.00 C ATOM 602 O CYS B 19 8.710 -5.199 -22.002 1.00 25.00 O ATOM 603 CB CYS B 19 7.669 -5.331 -19.275 1.00 25.00 C ATOM 604 SG CYS B 19 7.101 -4.478 -17.753 1.00 25.00 S ATOM 0 H CYS B 19 5.443 -6.446 -19.841 1.00 25.00 H new ATOM 0 HA CYS B 19 6.761 -3.972 -20.639 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.653 -6.405 -19.092 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.708 -5.054 -19.456 1.00 25.00 H new ATOM 609 N GLY B 20 7.069 -6.681 -22.332 1.00 25.00 N ATOM 610 CA GLY B 20 7.788 -7.308 -23.417 1.00 25.00 C ATOM 611 C GLY B 20 9.032 -7.939 -22.890 1.00 25.00 C ATOM 612 O GLY B 20 10.116 -7.722 -23.403 1.00 25.00 O ATOM 0 H GLY B 20 6.164 -7.094 -22.106 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.161 -8.060 -23.896 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.037 -6.568 -24.178 1.00 25.00 H new ATOM 616 N GLU B 21 8.850 -8.620 -21.766 1.00 25.00 N ATOM 617 CA GLU B 21 9.908 -9.287 -20.935 1.00 25.00 C ATOM 618 C GLU B 21 10.694 -8.325 -20.050 1.00 25.00 C ATOM 619 O GLU B 21 10.912 -8.609 -18.852 1.00 25.00 O ATOM 620 CB GLU B 21 10.851 -10.109 -21.827 1.00 25.00 C ATOM 621 CG GLU B 21 11.659 -11.221 -21.038 1.00 25.00 C ATOM 622 CD GLU B 21 12.869 -11.737 -21.835 1.00 25.00 C ATOM 623 OE1 GLU B 21 13.738 -10.922 -22.118 1.00 25.00 O ATOM 624 OE2 GLU B 21 12.936 -12.967 -22.118 1.00 25.00 O ATOM 0 H GLU B 21 7.919 -8.743 -21.367 1.00 25.00 H new ATOM 0 HA GLU B 21 9.384 -9.954 -20.251 1.00 25.00 H new ATOM 0 HB2 GLU B 21 10.269 -10.585 -22.616 1.00 25.00 H new ATOM 0 HB3 GLU B 21 11.556 -9.436 -22.314 1.00 25.00 H new ATOM 0 HG2 GLU B 21 12.000 -10.813 -20.087 1.00 25.00 H new ATOM 0 HG3 GLU B 21 10.996 -12.055 -20.808 1.00 25.00 H new ATOM 631 N ARG B 22 11.193 -7.250 -20.626 1.00 25.00 N ATOM 632 CA ARG B 22 12.160 -6.363 -19.926 1.00 25.00 C ATOM 633 C ARG B 22 11.565 -5.337 -18.977 1.00 25.00 C ATOM 634 O ARG B 22 11.043 -4.284 -19.375 1.00 25.00 O ATOM 635 CB ARG B 22 13.077 -5.598 -20.951 1.00 25.00 C ATOM 636 CG ARG B 22 12.349 -4.872 -22.090 1.00 25.00 C ATOM 637 CD ARG B 22 13.326 -4.112 -23.015 1.00 25.00 C ATOM 638 NE ARG B 22 12.640 -3.558 -24.160 1.00 25.00 N ATOM 639 CZ ARG B 22 11.957 -2.419 -24.150 1.00 25.00 C ATOM 640 NH1 ARG B 22 11.928 -1.609 -23.100 1.00 25.00 N ATOM 641 NH2 ARG B 22 11.336 -2.066 -25.247 1.00 25.00 N ATOM 0 H ARG B 22 10.959 -6.952 -21.573 1.00 25.00 H new ATOM 0 HA ARG B 22 12.728 -7.062 -19.311 1.00 25.00 H new ATOM 0 HB2 ARG B 22 13.672 -4.868 -20.402 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.774 -6.312 -21.389 1.00 25.00 H new ATOM 0 HG2 ARG B 22 11.784 -5.596 -22.677 1.00 25.00 H new ATOM 0 HG3 ARG B 22 11.629 -4.170 -21.670 1.00 25.00 H new ATOM 0 HD2 ARG B 22 13.811 -3.312 -22.456 1.00 25.00 H new ATOM 0 HD3 ARG B 22 14.112 -4.788 -23.351 1.00 25.00 H new ATOM 0 HE ARG B 22 12.683 -4.078 -25.037 1.00 25.00 H new ATOM 0 HH11 ARG B 22 12.445 -1.851 -22.255 1.00 25.00 H new ATOM 0 HH12 ARG B 22 11.389 -0.744 -23.138 1.00 25.00 H new ATOM 0 HH21 ARG B 22 11.386 -2.660 -26.075 1.00 25.00 H new ATOM 0 HH22 ARG B 22 10.802 -1.197 -25.274 1.00 25.00 H new ATOM 655 N GLY B 23 11.663 -5.645 -17.685 1.00 25.00 N ATOM 656 CA GLY B 23 11.131 -4.708 -16.694 1.00 25.00 C ATOM 657 C GLY B 23 10.932 -5.228 -15.295 1.00 25.00 C ATOM 658 O GLY B 23 10.632 -4.526 -14.402 1.00 25.00 O ATOM 0 H GLY B 23 12.085 -6.495 -17.310 1.00 25.00 H new ATOM 0 HA2 GLY B 23 11.803 -3.851 -16.644 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.172 -4.340 -17.058 1.00 25.00 H new ATOM 662 N PHE B 24 11.082 -6.539 -15.095 1.00 25.00 N ATOM 663 CA PHE B 24 10.877 -7.130 -13.742 1.00 25.00 C ATOM 664 C PHE B 24 11.861 -8.230 -13.308 1.00 25.00 C ATOM 665 O PHE B 24 12.045 -8.454 -12.116 1.00 25.00 O ATOM 666 CB PHE B 24 9.497 -7.755 -13.694 1.00 25.00 C ATOM 667 CG PHE B 24 9.344 -8.979 -14.545 1.00 25.00 C ATOM 668 CD1 PHE B 24 9.078 -8.880 -15.921 1.00 25.00 C ATOM 669 CD2 PHE B 24 9.472 -10.261 -13.982 1.00 25.00 C ATOM 670 CE1 PHE B 24 8.938 -10.061 -16.702 1.00 25.00 C ATOM 671 CE2 PHE B 24 9.324 -11.427 -14.753 1.00 25.00 C ATOM 672 CZ PHE B 24 9.056 -11.335 -16.101 1.00 25.00 C ATOM 0 H PHE B 24 11.337 -7.208 -15.821 1.00 25.00 H new ATOM 0 HA PHE B 24 11.030 -6.292 -13.061 1.00 25.00 H new ATOM 0 HB2 PHE B 24 9.264 -8.014 -12.661 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.764 -7.013 -14.010 1.00 25.00 H new ATOM 0 HD1 PHE B 24 8.980 -7.910 -16.385 1.00 25.00 H new ATOM 0 HD2 PHE B 24 9.690 -10.352 -12.928 1.00 25.00 H new ATOM 0 HE1 PHE B 24 8.740 -9.984 -17.761 1.00 25.00 H new ATOM 0 HE2 PHE B 24 9.421 -12.397 -14.288 1.00 25.00 H new ATOM 0 HZ PHE B 24 8.937 -12.230 -16.694 1.00 25.00 H new ATOM 682 N PHE B 25 12.526 -8.849 -14.270 1.00 25.00 N ATOM 683 CA PHE B 25 13.527 -9.896 -14.049 1.00 25.00 C ATOM 684 C PHE B 25 13.484 -10.599 -12.720 1.00 25.00 C ATOM 685 O PHE B 25 14.298 -10.374 -11.807 1.00 25.00 O ATOM 686 CB PHE B 25 14.922 -9.335 -14.250 1.00 25.00 C ATOM 687 CG PHE B 25 15.999 -10.378 -14.543 1.00 25.00 C ATOM 688 CD1 PHE B 25 16.145 -10.908 -15.837 1.00 25.00 C ATOM 689 CD2 PHE B 25 16.890 -10.820 -13.549 1.00 25.00 C ATOM 690 CE1 PHE B 25 17.146 -11.861 -16.149 1.00 25.00 C ATOM 691 CE2 PHE B 25 17.902 -11.743 -13.839 1.00 25.00 C ATOM 692 CZ PHE B 25 18.024 -12.254 -15.161 1.00 25.00 C ATOM 0 H PHE B 25 12.385 -8.635 -15.257 1.00 25.00 H new ATOM 0 HA PHE B 25 13.271 -10.655 -14.788 1.00 25.00 H new ATOM 0 HB2 PHE B 25 14.895 -8.621 -15.073 1.00 25.00 H new ATOM 0 HB3 PHE B 25 15.207 -8.781 -13.356 1.00 25.00 H new ATOM 0 HD1 PHE B 25 15.474 -10.579 -16.617 1.00 25.00 H new ATOM 0 HD2 PHE B 25 16.792 -10.440 -12.543 1.00 25.00 H new ATOM 0 HE1 PHE B 25 17.220 -12.273 -17.145 1.00 25.00 H new ATOM 0 HE2 PHE B 25 18.584 -12.064 -13.066 1.00 25.00 H new ATOM 0 HZ PHE B 25 18.811 -12.956 -15.393 1.00 25.00 H new