USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 321 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 180:sc= -0.006 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.925 K(o=-0.93,f=-0.15) USER MOD Set 2.1: A 5 GLN : amide:sc= -3.1! C(o=-3.1!,f=-3.7!) USER MOD Set 2.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 173:sc= -0.492 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= -0.541 X(o=-0.54,f=-0.086) USER MOD Single : A 21 ASN : amide:sc= -0.734 X(o=-0.73,f=-0.76) USER MOD Single : B 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 25 GLN : amide:sc= -1.23! K(o=-1.2!,f=0) USER MOD Single : B 26 HIS : no HE2:sc= 0.934 K(o=0.93,f=-3.5!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 1.608 18.665 -10.729 1.00 0.00 N ATOM 11 CA ILE A 2 2.642 17.656 -10.364 1.00 0.00 C ATOM 12 C ILE A 2 2.344 16.333 -11.081 1.00 0.00 C ATOM 13 O ILE A 2 3.231 15.569 -11.386 1.00 0.00 O ATOM 14 CB ILE A 2 2.630 17.455 -8.837 1.00 0.00 C ATOM 15 CG1 ILE A 2 3.601 16.319 -8.442 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.203 17.134 -8.361 1.00 0.00 C ATOM 17 CD1 ILE A 2 3.612 16.133 -6.930 1.00 0.00 C ATOM 0 HA ILE A 2 3.628 18.004 -10.671 1.00 0.00 H new ATOM 0 HB ILE A 2 2.960 18.375 -8.355 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.301 15.390 -8.927 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.606 16.552 -8.794 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.203 16.993 -7.280 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.539 17.959 -8.620 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.854 16.222 -8.846 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.300 15.330 -6.667 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.934 17.058 -6.452 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.609 15.878 -6.587 1.00 0.00 H new ATOM 29 N VAL A 3 1.102 16.052 -11.343 1.00 0.00 N ATOM 30 CA VAL A 3 0.751 14.774 -12.020 1.00 0.00 C ATOM 31 C VAL A 3 1.437 14.675 -13.390 1.00 0.00 C ATOM 32 O VAL A 3 2.056 13.683 -13.708 1.00 0.00 O ATOM 33 CB VAL A 3 -0.768 14.720 -12.186 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.170 13.434 -12.905 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.418 14.748 -10.800 1.00 0.00 C ATOM 0 H VAL A 3 0.310 16.654 -11.117 1.00 0.00 H new ATOM 0 HA VAL A 3 1.095 13.934 -11.416 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.100 15.575 -12.775 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.254 13.404 -13.019 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.701 13.405 -13.889 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.843 12.573 -12.322 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.502 14.710 -10.906 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.079 13.888 -10.222 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.136 15.666 -10.284 1.00 0.00 H new ATOM 45 N GLU A 4 1.325 15.677 -14.209 1.00 0.00 N ATOM 46 CA GLU A 4 1.962 15.610 -15.559 1.00 0.00 C ATOM 47 C GLU A 4 3.436 15.205 -15.455 1.00 0.00 C ATOM 48 O GLU A 4 3.855 14.205 -15.998 1.00 0.00 O ATOM 49 CB GLU A 4 1.877 16.990 -16.224 1.00 0.00 C ATOM 50 CG GLU A 4 2.732 17.021 -17.506 1.00 0.00 C ATOM 51 CD GLU A 4 2.203 18.095 -18.462 1.00 0.00 C ATOM 52 OE1 GLU A 4 2.089 19.233 -18.038 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.920 17.759 -19.600 1.00 0.00 O ATOM 0 H GLU A 4 0.822 16.541 -14.008 1.00 0.00 H new ATOM 0 HA GLU A 4 1.434 14.862 -16.151 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.840 17.221 -16.465 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.222 17.757 -15.530 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.772 17.227 -17.254 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.709 16.046 -17.992 1.00 0.00 H new ATOM 60 N GLN A 5 4.234 15.994 -14.805 1.00 0.00 N ATOM 61 CA GLN A 5 5.685 15.672 -14.729 1.00 0.00 C ATOM 62 C GLN A 5 5.939 14.328 -14.030 1.00 0.00 C ATOM 63 O GLN A 5 6.819 13.587 -14.413 1.00 0.00 O ATOM 64 CB GLN A 5 6.418 16.779 -13.964 1.00 0.00 C ATOM 65 CG GLN A 5 6.272 18.119 -14.704 1.00 0.00 C ATOM 66 CD GLN A 5 4.935 18.768 -14.346 0.50 0.00 C ATOM 67 OE1 GLN A 5 4.147 19.088 -15.214 0.50 0.00 O ATOM 68 NE2 GLN A 5 4.649 18.978 -13.094 0.50 0.00 N ATOM 0 H GLN A 5 3.949 16.847 -14.323 1.00 0.00 H new ATOM 0 HA GLN A 5 6.059 15.600 -15.750 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.012 16.865 -12.956 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.473 16.524 -13.862 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.093 18.784 -14.435 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.332 17.958 -15.780 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.312 18.709 -12.367 0.50 0.00 H new ATOM 0 HE22 GLN A 5 3.762 19.412 -12.839 0.50 0.00 H new ATOM 77 N CYS A 6 5.215 14.029 -12.986 1.00 0.00 N ATOM 78 CA CYS A 6 5.454 12.752 -12.234 1.00 0.00 C ATOM 79 C CYS A 6 4.679 11.572 -12.838 1.00 0.00 C ATOM 80 O CYS A 6 5.203 10.486 -12.984 1.00 0.00 O ATOM 81 CB CYS A 6 5.012 12.973 -10.788 1.00 0.00 C ATOM 82 SG CYS A 6 5.467 14.648 -10.308 1.00 0.00 S ATOM 0 H CYS A 6 4.465 14.612 -12.616 1.00 0.00 H new ATOM 0 HA CYS A 6 6.513 12.500 -12.292 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.936 12.830 -10.694 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.489 12.247 -10.130 1.00 0.00 H new ATOM 87 N CYS A 7 3.427 11.756 -13.145 1.00 0.00 N ATOM 88 CA CYS A 7 2.623 10.624 -13.695 1.00 0.00 C ATOM 89 C CYS A 7 2.848 10.471 -15.204 1.00 0.00 C ATOM 90 O CYS A 7 3.173 9.401 -15.679 1.00 0.00 O ATOM 91 CB CYS A 7 1.144 10.886 -13.410 1.00 0.00 C ATOM 92 SG CYS A 7 0.171 9.426 -13.855 1.00 0.00 S ATOM 0 H CYS A 7 2.924 12.637 -13.040 1.00 0.00 H new ATOM 0 HA CYS A 7 2.938 9.697 -13.215 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.003 11.122 -12.355 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.801 11.751 -13.978 1.00 0.00 H new ATOM 97 N THR A 8 2.681 11.518 -15.966 1.00 0.00 N ATOM 98 CA THR A 8 2.893 11.395 -17.439 1.00 0.00 C ATOM 99 C THR A 8 4.389 11.231 -17.713 1.00 0.00 C ATOM 100 O THR A 8 4.796 10.620 -18.681 1.00 0.00 O ATOM 101 CB THR A 8 2.366 12.651 -18.142 1.00 0.00 C ATOM 102 OG1 THR A 8 1.127 13.030 -17.561 1.00 0.00 O ATOM 103 CG2 THR A 8 2.161 12.362 -19.626 1.00 0.00 C ATOM 0 H THR A 8 2.410 12.445 -15.638 1.00 0.00 H new ATOM 0 HA THR A 8 2.355 10.527 -17.820 1.00 0.00 H new ATOM 0 HB THR A 8 3.088 13.459 -18.028 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.844 13.893 -17.929 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.786 13.257 -20.123 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.110 12.069 -20.074 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.440 11.553 -19.743 1.00 0.00 H new ATOM 111 N SER A 9 5.205 11.768 -16.850 1.00 0.00 N ATOM 112 CA SER A 9 6.686 11.658 -17.009 1.00 0.00 C ATOM 113 C SER A 9 7.273 11.317 -15.644 1.00 0.00 C ATOM 114 O SER A 9 6.569 11.290 -14.660 1.00 0.00 O ATOM 115 CB SER A 9 7.250 12.995 -17.484 1.00 0.00 C ATOM 116 OG SER A 9 6.793 13.257 -18.804 1.00 0.00 O ATOM 0 H SER A 9 4.905 12.288 -16.026 1.00 0.00 H new ATOM 0 HA SER A 9 6.937 10.890 -17.740 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.935 13.794 -16.813 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.340 12.971 -17.462 1.00 0.00 H new ATOM 0 HG SER A 9 7.153 14.116 -19.110 1.00 0.00 H new ATOM 122 N ILE A 10 8.546 11.055 -15.556 1.00 0.00 N ATOM 123 CA ILE A 10 9.131 10.727 -14.221 1.00 0.00 C ATOM 124 C ILE A 10 9.532 12.026 -13.520 1.00 0.00 C ATOM 125 O ILE A 10 10.209 12.866 -14.080 1.00 0.00 O ATOM 126 CB ILE A 10 10.352 9.813 -14.385 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.941 8.573 -15.209 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.856 9.383 -12.995 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.942 7.425 -15.009 1.00 0.00 C ATOM 0 H ILE A 10 9.202 11.053 -16.337 1.00 0.00 H new ATOM 0 HA ILE A 10 8.390 10.201 -13.618 1.00 0.00 H new ATOM 0 HB ILE A 10 11.152 10.342 -14.903 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.944 8.248 -14.911 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.888 8.835 -16.266 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.724 8.733 -13.108 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.136 10.266 -12.420 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.065 8.845 -12.472 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.630 6.564 -15.600 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.933 7.746 -15.330 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.974 7.150 -13.955 1.00 0.00 H new ATOM 141 N CYS A 11 9.109 12.197 -12.296 1.00 0.00 N ATOM 142 CA CYS A 11 9.447 13.440 -11.541 1.00 0.00 C ATOM 143 C CYS A 11 10.726 13.230 -10.736 1.00 0.00 C ATOM 144 O CYS A 11 11.387 12.214 -10.824 1.00 0.00 O ATOM 145 CB CYS A 11 8.301 13.773 -10.567 1.00 0.00 C ATOM 146 SG CYS A 11 7.179 14.970 -11.315 1.00 0.00 S ATOM 0 H CYS A 11 8.540 11.524 -11.783 1.00 0.00 H new ATOM 0 HA CYS A 11 9.590 14.256 -12.249 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.757 12.864 -10.310 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.708 14.175 -9.639 1.00 0.00 H new ATOM 151 N SER A 12 11.045 14.198 -9.929 1.00 0.00 N ATOM 152 CA SER A 12 12.243 14.123 -9.062 1.00 0.00 C ATOM 153 C SER A 12 11.845 14.660 -7.685 1.00 0.00 C ATOM 154 O SER A 12 10.966 15.484 -7.558 1.00 0.00 O ATOM 155 CB SER A 12 13.372 14.975 -9.679 1.00 0.00 C ATOM 156 OG SER A 12 12.868 15.654 -10.822 1.00 0.00 O ATOM 0 H SER A 12 10.509 15.060 -9.834 1.00 0.00 H new ATOM 0 HA SER A 12 12.605 13.099 -8.970 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.744 15.693 -8.948 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.213 14.340 -9.959 1.00 0.00 H new ATOM 0 HG SER A 12 13.579 16.199 -11.219 1.00 0.00 H new ATOM 162 N LEU A 13 12.489 14.198 -6.663 1.00 0.00 N ATOM 163 CA LEU A 13 12.182 14.668 -5.285 1.00 0.00 C ATOM 164 C LEU A 13 11.979 16.176 -5.294 1.00 0.00 C ATOM 165 O LEU A 13 10.937 16.690 -4.952 1.00 0.00 O ATOM 166 CB LEU A 13 13.396 14.342 -4.419 1.00 0.00 C ATOM 167 CG LEU A 13 13.303 15.045 -3.063 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.921 14.810 -2.457 1.00 0.00 C ATOM 169 CD2 LEU A 13 14.363 14.472 -2.133 1.00 0.00 C ATOM 0 H LEU A 13 13.231 13.500 -6.720 1.00 0.00 H new ATOM 0 HA LEU A 13 11.280 14.188 -4.906 1.00 0.00 H new ATOM 0 HB2 LEU A 13 13.463 13.264 -4.271 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.307 14.651 -4.932 1.00 0.00 H new ATOM 0 HG LEU A 13 13.463 16.115 -3.195 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.857 15.312 -1.491 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.158 15.210 -3.125 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.760 13.740 -2.322 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.303 14.968 -1.164 1.00 0.00 H new ATOM 0 HD22 LEU A 13 14.195 13.403 -2.004 1.00 0.00 H new ATOM 0 HD23 LEU A 13 15.351 14.634 -2.564 1.00 0.00 H new ATOM 181 N TYR A 14 12.992 16.866 -5.689 1.00 0.00 N ATOM 182 CA TYR A 14 12.941 18.355 -5.747 1.00 0.00 C ATOM 183 C TYR A 14 11.646 18.774 -6.421 1.00 0.00 C ATOM 184 O TYR A 14 10.936 19.639 -5.951 1.00 0.00 O ATOM 185 CB TYR A 14 14.144 18.855 -6.538 1.00 0.00 C ATOM 186 CG TYR A 14 15.325 17.980 -6.198 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.900 18.029 -4.923 1.00 0.00 C ATOM 188 CD2 TYR A 14 15.831 17.112 -7.156 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.989 17.203 -4.617 1.00 0.00 C ATOM 190 CE2 TYR A 14 16.913 16.287 -6.858 1.00 0.00 C ATOM 191 CZ TYR A 14 17.497 16.330 -5.587 1.00 0.00 C ATOM 192 OH TYR A 14 18.569 15.514 -5.290 1.00 0.00 O ATOM 0 H TYR A 14 13.880 16.461 -5.984 1.00 0.00 H new ATOM 0 HA TYR A 14 12.973 18.783 -4.745 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.938 18.818 -7.608 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.357 19.895 -6.290 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.505 18.702 -4.177 1.00 0.00 H new ATOM 0 HD2 TYR A 14 15.383 17.076 -8.138 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.436 17.239 -3.635 1.00 0.00 H new ATOM 0 HE2 TYR A 14 17.301 15.614 -7.608 1.00 0.00 H new ATOM 0 HH TYR A 14 18.794 14.971 -6.074 1.00 0.00 H new ATOM 202 N GLN A 15 11.317 18.139 -7.503 1.00 0.00 N ATOM 203 CA GLN A 15 10.043 18.481 -8.178 1.00 0.00 C ATOM 204 C GLN A 15 8.915 18.122 -7.224 1.00 0.00 C ATOM 205 O GLN A 15 7.905 18.784 -7.173 1.00 0.00 O ATOM 206 CB GLN A 15 9.902 17.703 -9.489 1.00 0.00 C ATOM 207 CG GLN A 15 10.858 18.279 -10.533 1.00 0.00 C ATOM 208 CD GLN A 15 10.513 17.703 -11.893 1.00 0.00 C ATOM 209 OE1 GLN A 15 11.362 17.177 -12.586 1.00 0.00 O ATOM 210 NE2 GLN A 15 9.289 17.785 -12.304 1.00 0.00 N ATOM 0 H GLN A 15 11.869 17.405 -7.946 1.00 0.00 H new ATOM 0 HA GLN A 15 10.015 19.542 -8.425 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.122 16.648 -9.323 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.875 17.762 -9.850 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.781 19.366 -10.554 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.889 18.038 -10.273 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.582 18.228 -11.717 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.031 17.407 -13.215 1.00 0.00 H new ATOM 219 N LEU A 16 9.091 17.099 -6.430 1.00 0.00 N ATOM 220 CA LEU A 16 8.013 16.747 -5.461 1.00 0.00 C ATOM 221 C LEU A 16 8.023 17.778 -4.342 1.00 0.00 C ATOM 222 O LEU A 16 7.000 18.138 -3.794 1.00 0.00 O ATOM 223 CB LEU A 16 8.249 15.343 -4.860 1.00 0.00 C ATOM 224 CG LEU A 16 7.297 14.316 -5.477 1.00 0.00 C ATOM 225 CD1 LEU A 16 7.639 14.126 -6.946 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.437 12.982 -4.737 1.00 0.00 C ATOM 0 H LEU A 16 9.918 16.502 -6.409 1.00 0.00 H new ATOM 0 HA LEU A 16 7.053 16.742 -5.978 1.00 0.00 H new ATOM 0 HB2 LEU A 16 9.281 15.038 -5.033 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.104 15.376 -3.780 1.00 0.00 H new ATOM 0 HG LEU A 16 6.270 14.671 -5.389 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.961 13.394 -7.386 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.536 15.077 -7.469 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.665 13.770 -7.038 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.759 12.250 -5.176 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.463 12.624 -4.823 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.189 13.122 -3.685 1.00 0.00 H new ATOM 238 N GLU A 17 9.182 18.232 -3.987 1.00 0.00 N ATOM 239 CA GLU A 17 9.290 19.210 -2.896 1.00 0.00 C ATOM 240 C GLU A 17 8.595 20.506 -3.274 1.00 0.00 C ATOM 241 O GLU A 17 7.984 21.172 -2.463 1.00 0.00 O ATOM 242 CB GLU A 17 10.756 19.512 -2.651 1.00 0.00 C ATOM 243 CG GLU A 17 11.509 18.247 -2.200 1.00 0.00 C ATOM 244 CD GLU A 17 12.711 18.632 -1.332 1.00 0.00 C ATOM 245 OE1 GLU A 17 13.309 19.660 -1.605 1.00 0.00 O ATOM 246 OE2 GLU A 17 13.012 17.893 -0.409 1.00 0.00 O ATOM 0 H GLU A 17 10.068 17.961 -4.414 1.00 0.00 H new ATOM 0 HA GLU A 17 8.822 18.794 -2.004 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.208 19.904 -3.562 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.850 20.287 -1.890 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.839 17.596 -1.639 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.845 17.684 -3.071 1.00 0.00 H new ATOM 253 N ASN A 18 8.715 20.866 -4.503 1.00 0.00 N ATOM 254 CA ASN A 18 8.102 22.129 -4.992 1.00 0.00 C ATOM 255 C ASN A 18 6.645 22.214 -4.543 1.00 0.00 C ATOM 256 O ASN A 18 6.119 23.274 -4.265 1.00 0.00 O ATOM 257 CB ASN A 18 8.153 22.110 -6.533 1.00 0.00 C ATOM 258 CG ASN A 18 9.330 22.948 -7.048 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.461 24.108 -6.710 1.00 0.00 O ATOM 260 ND2 ASN A 18 10.195 22.402 -7.858 1.00 0.00 N ATOM 0 H ASN A 18 9.220 20.334 -5.212 1.00 0.00 H new ATOM 0 HA ASN A 18 8.643 22.986 -4.592 1.00 0.00 H new ATOM 0 HB2 ASN A 18 8.250 21.083 -6.886 1.00 0.00 H new ATOM 0 HB3 ASN A 18 7.219 22.499 -6.937 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.982 22.949 -8.208 1.00 0.00 H new ATOM 0 HD22 ASN A 18 10.084 21.428 -8.141 1.00 0.00 H new ATOM 267 N TYR A 19 5.989 21.107 -4.540 1.00 0.00 N ATOM 268 CA TYR A 19 4.543 21.075 -4.190 1.00 0.00 C ATOM 269 C TYR A 19 4.300 20.913 -2.689 1.00 0.00 C ATOM 270 O TYR A 19 3.172 20.812 -2.265 1.00 0.00 O ATOM 271 CB TYR A 19 3.925 19.905 -4.940 1.00 0.00 C ATOM 272 CG TYR A 19 4.375 19.971 -6.383 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.009 21.058 -7.173 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.163 18.956 -6.921 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.429 21.137 -8.506 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.588 19.027 -8.257 1.00 0.00 C ATOM 277 CZ TYR A 19 5.222 20.121 -9.048 1.00 0.00 C ATOM 278 OH TYR A 19 5.639 20.194 -10.361 1.00 0.00 O ATOM 0 H TYR A 19 6.393 20.199 -4.769 1.00 0.00 H new ATOM 0 HA TYR A 19 4.090 22.026 -4.472 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.232 18.961 -4.490 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.838 19.948 -4.880 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.398 21.844 -6.755 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.447 18.113 -6.309 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.141 21.981 -9.115 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.197 18.238 -8.674 1.00 0.00 H new ATOM 0 HH TYR A 19 6.182 19.407 -10.576 1.00 0.00 H new ATOM 288 N CYS A 20 5.307 20.884 -1.864 1.00 0.00 N ATOM 289 CA CYS A 20 5.014 20.736 -0.412 1.00 0.00 C ATOM 290 C CYS A 20 4.488 22.051 0.151 1.00 0.00 C ATOM 291 O CYS A 20 5.172 22.754 0.868 1.00 0.00 O ATOM 292 CB CYS A 20 6.256 20.356 0.347 1.00 0.00 C ATOM 293 SG CYS A 20 6.942 18.845 -0.346 1.00 0.00 S ATOM 0 H CYS A 20 6.292 20.954 -2.120 1.00 0.00 H new ATOM 0 HA CYS A 20 4.265 19.952 -0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.990 21.160 0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.021 20.211 1.401 1.00 0.00 H new ATOM 298 N ASN A 21 3.275 22.373 -0.163 1.00 0.00 N ATOM 299 CA ASN A 21 2.666 23.630 0.351 1.00 0.00 C ATOM 300 C ASN A 21 3.575 24.817 0.023 1.00 0.00 C ATOM 301 O ASN A 21 4.640 24.589 -0.526 1.00 0.00 O ATOM 302 CB ASN A 21 2.484 23.520 1.866 1.00 0.00 C ATOM 303 CG ASN A 21 1.959 24.847 2.419 1.00 0.00 C ATOM 304 OD1 ASN A 21 2.663 25.549 3.117 1.00 0.00 O ATOM 305 ND2 ASN A 21 0.741 25.221 2.135 1.00 0.00 N ATOM 306 OXT ASN A 21 3.189 25.934 0.326 1.00 0.00 O ATOM 0 H ASN A 21 2.666 21.815 -0.762 1.00 0.00 H new ATOM 0 HA ASN A 21 1.696 23.785 -0.121 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.787 22.716 2.101 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.433 23.268 2.339 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.380 26.103 2.499 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.150 24.631 1.549 1.00 0.00 H new ATOM 314 N PHE B 22 16.231 9.382 -3.976 1.00 0.00 N ATOM 315 CA PHE B 22 14.764 9.187 -4.151 1.00 0.00 C ATOM 316 C PHE B 22 14.526 8.051 -5.153 1.00 0.00 C ATOM 317 O PHE B 22 15.130 7.001 -5.062 1.00 0.00 O ATOM 318 CB PHE B 22 14.138 10.498 -4.663 1.00 0.00 C ATOM 319 CG PHE B 22 12.674 10.566 -4.271 1.00 0.00 C ATOM 320 CD1 PHE B 22 12.321 10.719 -2.926 1.00 0.00 C ATOM 321 CD2 PHE B 22 11.672 10.475 -5.249 1.00 0.00 C ATOM 322 CE1 PHE B 22 10.972 10.779 -2.556 1.00 0.00 C ATOM 323 CE2 PHE B 22 10.321 10.536 -4.878 1.00 0.00 C ATOM 324 CZ PHE B 22 9.971 10.687 -3.530 1.00 0.00 C ATOM 0 HA PHE B 22 14.301 8.923 -3.200 1.00 0.00 H new ATOM 0 HB2 PHE B 22 14.673 11.352 -4.248 1.00 0.00 H new ATOM 0 HB3 PHE B 22 14.235 10.557 -5.747 1.00 0.00 H new ATOM 0 HD1 PHE B 22 13.091 10.791 -2.172 1.00 0.00 H new ATOM 0 HD2 PHE B 22 11.941 10.358 -6.288 1.00 0.00 H new ATOM 0 HE1 PHE B 22 10.703 10.897 -1.517 1.00 0.00 H new ATOM 0 HE2 PHE B 22 9.550 10.467 -5.631 1.00 0.00 H new ATOM 0 HZ PHE B 22 8.931 10.732 -3.243 1.00 0.00 H new ATOM 336 N VAL B 23 13.652 8.245 -6.105 1.00 0.00 N ATOM 337 CA VAL B 23 13.381 7.168 -7.102 1.00 0.00 C ATOM 338 C VAL B 23 12.999 7.790 -8.448 1.00 0.00 C ATOM 339 O VAL B 23 12.693 8.962 -8.542 1.00 0.00 O ATOM 340 CB VAL B 23 12.231 6.303 -6.594 1.00 0.00 C ATOM 341 CG1 VAL B 23 11.060 7.208 -6.237 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.802 5.307 -7.678 1.00 0.00 C ATOM 0 H VAL B 23 13.114 9.102 -6.235 1.00 0.00 H new ATOM 0 HA VAL B 23 14.274 6.558 -7.235 1.00 0.00 H new ATOM 0 HB VAL B 23 12.553 5.745 -5.715 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.230 6.603 -5.872 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.366 7.910 -5.461 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.744 7.761 -7.122 1.00 0.00 H new ATOM 0 HG21 VAL B 23 10.981 4.695 -7.305 1.00 0.00 H new ATOM 0 HG22 VAL B 23 11.475 5.852 -8.564 1.00 0.00 H new ATOM 0 HG23 VAL B 23 12.644 4.666 -7.937 1.00 0.00 H new ATOM 352 N ASN B 24 13.009 6.995 -9.487 1.00 0.00 N ATOM 353 CA ASN B 24 12.643 7.488 -10.850 1.00 0.00 C ATOM 354 C ASN B 24 11.481 6.639 -11.367 1.00 0.00 C ATOM 355 O ASN B 24 11.645 5.820 -12.250 1.00 0.00 O ATOM 356 CB ASN B 24 13.851 7.329 -11.779 1.00 0.00 C ATOM 357 CG ASN B 24 14.835 8.478 -11.547 1.00 0.00 C ATOM 358 OD1 ASN B 24 15.848 8.304 -10.900 1.00 0.00 O ATOM 359 ND2 ASN B 24 14.578 9.653 -12.053 1.00 0.00 N ATOM 0 H ASN B 24 13.260 6.007 -9.448 1.00 0.00 H new ATOM 0 HA ASN B 24 12.353 8.538 -10.815 1.00 0.00 H new ATOM 0 HB2 ASN B 24 14.342 6.374 -11.593 1.00 0.00 H new ATOM 0 HB3 ASN B 24 13.524 7.322 -12.819 1.00 0.00 H new ATOM 0 HD21 ASN B 24 15.228 10.425 -11.905 1.00 0.00 H new ATOM 0 HD22 ASN B 24 13.727 9.799 -12.596 1.00 0.00 H new ATOM 366 N GLN B 25 10.311 6.814 -10.800 1.00 0.00 N ATOM 367 CA GLN B 25 9.120 6.009 -11.220 1.00 0.00 C ATOM 368 C GLN B 25 8.012 6.936 -11.728 1.00 0.00 C ATOM 369 O GLN B 25 8.058 8.139 -11.566 1.00 0.00 O ATOM 370 CB GLN B 25 8.605 5.234 -9.989 1.00 0.00 C ATOM 371 CG GLN B 25 9.287 3.863 -9.903 1.00 0.00 C ATOM 372 CD GLN B 25 8.736 3.093 -8.702 1.00 0.00 C ATOM 373 OE1 GLN B 25 9.077 1.945 -8.494 1.00 0.00 O ATOM 374 NE2 GLN B 25 7.892 3.679 -7.898 1.00 0.00 N ATOM 0 H GLN B 25 10.129 7.488 -10.056 1.00 0.00 H new ATOM 0 HA GLN B 25 9.401 5.323 -12.019 1.00 0.00 H new ATOM 0 HB2 GLN B 25 8.804 5.805 -9.082 1.00 0.00 H new ATOM 0 HB3 GLN B 25 7.524 5.107 -10.056 1.00 0.00 H new ATOM 0 HG2 GLN B 25 9.113 3.300 -10.820 1.00 0.00 H new ATOM 0 HG3 GLN B 25 10.365 3.987 -9.805 1.00 0.00 H new ATOM 0 HE21 GLN B 25 7.606 4.642 -8.073 1.00 0.00 H new ATOM 0 HE22 GLN B 25 7.518 3.174 -7.095 1.00 0.00 H new ATOM 383 N HIS B 26 6.997 6.360 -12.315 1.00 0.00 N ATOM 384 CA HIS B 26 5.846 7.162 -12.815 1.00 0.00 C ATOM 385 C HIS B 26 4.822 7.237 -11.684 1.00 0.00 C ATOM 386 O HIS B 26 3.994 6.363 -11.524 1.00 0.00 O ATOM 387 CB HIS B 26 5.227 6.464 -14.037 1.00 0.00 C ATOM 388 CG HIS B 26 5.963 6.869 -15.286 1.00 0.00 C ATOM 389 ND1 HIS B 26 5.482 7.852 -16.139 1.00 0.00 N ATOM 390 CD2 HIS B 26 7.145 6.439 -15.838 1.00 0.00 C ATOM 391 CE1 HIS B 26 6.361 7.981 -17.148 1.00 0.00 C ATOM 392 NE2 HIS B 26 7.389 7.143 -17.010 1.00 0.00 N ATOM 0 H HIS B 26 6.917 5.355 -12.470 1.00 0.00 H new ATOM 0 HA HIS B 26 6.164 8.161 -13.113 1.00 0.00 H new ATOM 0 HB2 HIS B 26 5.274 5.382 -13.911 1.00 0.00 H new ATOM 0 HB3 HIS B 26 4.173 6.729 -14.123 1.00 0.00 H new ATOM 0 HD1 HIS B 26 4.618 8.381 -16.022 1.00 0.00 H new ATOM 0 HD2 HIS B 26 7.785 5.673 -15.425 1.00 0.00 H new ATOM 0 HE1 HIS B 26 6.249 8.676 -17.967 1.00 0.00 H new ATOM 400 N LEU B 27 4.897 8.256 -10.879 1.00 0.00 N ATOM 401 CA LEU B 27 3.956 8.369 -9.732 1.00 0.00 C ATOM 402 C LEU B 27 2.635 8.990 -10.178 1.00 0.00 C ATOM 403 O LEU B 27 2.609 9.931 -10.942 1.00 0.00 O ATOM 404 CB LEU B 27 4.562 9.257 -8.646 1.00 0.00 C ATOM 405 CG LEU B 27 6.030 8.892 -8.381 1.00 0.00 C ATOM 406 CD1 LEU B 27 6.684 10.006 -7.562 1.00 0.00 C ATOM 407 CD2 LEU B 27 6.096 7.586 -7.587 1.00 0.00 C ATOM 0 H LEU B 27 5.570 9.017 -10.965 1.00 0.00 H new ATOM 0 HA LEU B 27 3.776 7.366 -9.345 1.00 0.00 H new ATOM 0 HB2 LEU B 27 4.494 10.302 -8.948 1.00 0.00 H new ATOM 0 HB3 LEU B 27 3.987 9.153 -7.726 1.00 0.00 H new ATOM 0 HG LEU B 27 6.552 8.771 -9.330 1.00 0.00 H new ATOM 0 HD11 LEU B 27 7.727 9.753 -7.371 1.00 0.00 H new ATOM 0 HD12 LEU B 27 6.634 10.943 -8.117 1.00 0.00 H new ATOM 0 HD13 LEU B 27 6.158 10.118 -6.614 1.00 0.00 H new ATOM 0 HD21 LEU B 27 7.138 7.327 -7.399 1.00 0.00 H new ATOM 0 HD22 LEU B 27 5.576 7.711 -6.637 1.00 0.00 H new ATOM 0 HD23 LEU B 27 5.621 6.788 -8.158 1.00 0.00 H new ATOM 419 N CYS B 28 1.533 8.487 -9.680 1.00 0.00 N ATOM 420 CA CYS B 28 0.208 9.064 -10.057 1.00 0.00 C ATOM 421 C CYS B 28 -0.707 9.094 -8.836 1.00 0.00 C ATOM 422 O CYS B 28 -0.964 8.086 -8.207 1.00 0.00 O ATOM 423 CB CYS B 28 -0.427 8.207 -11.153 1.00 0.00 C ATOM 424 SG CYS B 28 0.741 8.019 -12.522 1.00 0.00 S ATOM 0 H CYS B 28 1.495 7.702 -9.029 1.00 0.00 H new ATOM 0 HA CYS B 28 0.348 10.080 -10.425 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -0.697 7.229 -10.754 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -1.347 8.673 -11.507 1.00 0.00 H new ATOM 429 N GLY B 29 -1.210 10.255 -8.516 1.00 0.00 N ATOM 430 CA GLY B 29 -2.130 10.405 -7.353 1.00 0.00 C ATOM 431 C GLY B 29 -1.690 9.529 -6.176 1.00 0.00 C ATOM 432 O GLY B 29 -0.691 9.781 -5.547 1.00 0.00 O ATOM 0 H GLY B 29 -1.019 11.121 -9.020 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -2.158 11.449 -7.041 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -3.143 10.135 -7.651 1.00 0.00 H new ATOM 436 N SER B 30 -2.453 8.517 -5.864 1.00 0.00 N ATOM 437 CA SER B 30 -2.115 7.630 -4.707 1.00 0.00 C ATOM 438 C SER B 30 -0.604 7.385 -4.610 1.00 0.00 C ATOM 439 O SER B 30 -0.001 7.606 -3.578 1.00 0.00 O ATOM 440 CB SER B 30 -2.834 6.291 -4.870 1.00 0.00 C ATOM 441 OG SER B 30 -2.545 5.464 -3.750 1.00 0.00 O ATOM 0 H SER B 30 -3.305 8.262 -6.364 1.00 0.00 H new ATOM 0 HA SER B 30 -2.439 8.126 -3.792 1.00 0.00 H new ATOM 0 HB2 SER B 30 -3.909 6.450 -4.952 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.513 5.802 -5.790 1.00 0.00 H new ATOM 0 HG SER B 30 -3.006 4.605 -3.850 1.00 0.00 H new ATOM 447 N ASP B 31 0.014 6.925 -5.660 1.00 0.00 N ATOM 448 CA ASP B 31 1.480 6.664 -5.598 1.00 0.00 C ATOM 449 C ASP B 31 2.236 7.992 -5.492 1.00 0.00 C ATOM 450 O ASP B 31 3.287 8.071 -4.896 1.00 0.00 O ATOM 451 CB ASP B 31 1.918 5.912 -6.863 1.00 0.00 C ATOM 452 CG ASP B 31 0.802 4.965 -7.305 1.00 0.00 C ATOM 453 OD1 ASP B 31 0.519 4.031 -6.573 1.00 0.00 O ATOM 454 OD2 ASP B 31 0.248 5.189 -8.369 1.00 0.00 O ATOM 0 H ASP B 31 -0.429 6.719 -6.555 1.00 0.00 H new ATOM 0 HA ASP B 31 1.705 6.056 -4.722 1.00 0.00 H new ATOM 0 HB2 ASP B 31 2.145 6.620 -7.660 1.00 0.00 H new ATOM 0 HB3 ASP B 31 2.831 5.349 -6.667 1.00 0.00 H new ATOM 459 N LEU B 32 1.703 9.026 -6.078 1.00 0.00 N ATOM 460 CA LEU B 32 2.368 10.363 -6.039 1.00 0.00 C ATOM 461 C LEU B 32 2.041 11.054 -4.731 1.00 0.00 C ATOM 462 O LEU B 32 2.911 11.341 -3.941 1.00 0.00 O ATOM 463 CB LEU B 32 1.843 11.164 -7.229 1.00 0.00 C ATOM 464 CG LEU B 32 2.203 12.650 -7.131 1.00 0.00 C ATOM 465 CD1 LEU B 32 3.738 12.828 -6.994 1.00 0.00 C ATOM 466 CD2 LEU B 32 1.672 13.346 -8.405 1.00 0.00 C ATOM 0 H LEU B 32 0.822 9.004 -6.591 1.00 0.00 H new ATOM 0 HA LEU B 32 3.452 10.271 -6.102 1.00 0.00 H new ATOM 0 HB2 LEU B 32 2.254 10.753 -8.151 1.00 0.00 H new ATOM 0 HB3 LEU B 32 0.760 11.057 -7.287 1.00 0.00 H new ATOM 0 HG LEU B 32 1.749 13.098 -6.247 1.00 0.00 H new ATOM 0 HD11 LEU B 32 3.977 13.889 -6.926 1.00 0.00 H new ATOM 0 HD12 LEU B 32 4.084 12.319 -6.094 1.00 0.00 H new ATOM 0 HD13 LEU B 32 4.233 12.400 -7.866 1.00 0.00 H new ATOM 0 HD21 LEU B 32 1.913 14.408 -8.366 1.00 0.00 H new ATOM 0 HD22 LEU B 32 2.137 12.900 -9.284 1.00 0.00 H new ATOM 0 HD23 LEU B 32 0.591 13.221 -8.464 1.00 0.00 H new ATOM 478 N VAL B 33 0.793 11.310 -4.493 1.00 0.00 N ATOM 479 CA VAL B 33 0.377 11.958 -3.222 1.00 0.00 C ATOM 480 C VAL B 33 1.187 11.354 -2.081 1.00 0.00 C ATOM 481 O VAL B 33 1.888 12.034 -1.359 1.00 0.00 O ATOM 482 CB VAL B 33 -1.105 11.658 -2.986 1.00 0.00 C ATOM 483 CG1 VAL B 33 -1.481 11.974 -1.529 1.00 0.00 C ATOM 484 CG2 VAL B 33 -1.940 12.498 -3.948 1.00 0.00 C ATOM 0 H VAL B 33 0.029 11.095 -5.134 1.00 0.00 H new ATOM 0 HA VAL B 33 0.541 13.034 -3.272 1.00 0.00 H new ATOM 0 HB VAL B 33 -1.301 10.601 -3.167 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -2.537 11.757 -1.371 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -0.880 11.361 -0.857 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -1.292 13.028 -1.325 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -2.998 12.291 -3.787 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -1.746 13.556 -3.770 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -1.673 12.248 -4.975 1.00 0.00 H new ATOM 494 N GLU B 34 1.107 10.066 -1.941 1.00 0.00 N ATOM 495 CA GLU B 34 1.890 9.394 -0.873 1.00 0.00 C ATOM 496 C GLU B 34 3.348 9.816 -1.039 1.00 0.00 C ATOM 497 O GLU B 34 4.044 10.094 -0.082 1.00 0.00 O ATOM 498 CB GLU B 34 1.768 7.875 -1.011 1.00 0.00 C ATOM 499 CG GLU B 34 0.350 7.440 -0.635 1.00 0.00 C ATOM 500 CD GLU B 34 0.214 5.928 -0.819 1.00 0.00 C ATOM 501 OE1 GLU B 34 1.186 5.231 -0.578 1.00 0.00 O ATOM 502 OE2 GLU B 34 -0.861 5.492 -1.198 1.00 0.00 O ATOM 0 H GLU B 34 0.535 9.449 -2.518 1.00 0.00 H new ATOM 0 HA GLU B 34 1.517 9.677 0.111 1.00 0.00 H new ATOM 0 HB2 GLU B 34 1.993 7.573 -2.034 1.00 0.00 H new ATOM 0 HB3 GLU B 34 2.494 7.381 -0.366 1.00 0.00 H new ATOM 0 HG2 GLU B 34 0.137 7.712 0.399 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -0.378 7.960 -1.258 1.00 0.00 H new ATOM 509 N ALA B 35 3.800 9.906 -2.264 1.00 0.00 N ATOM 510 CA ALA B 35 5.194 10.357 -2.510 1.00 0.00 C ATOM 511 C ALA B 35 5.335 11.751 -1.918 1.00 0.00 C ATOM 512 O ALA B 35 6.353 12.095 -1.370 1.00 0.00 O ATOM 513 CB ALA B 35 5.492 10.391 -4.024 1.00 0.00 C ATOM 0 H ALA B 35 3.261 9.686 -3.101 1.00 0.00 H new ATOM 0 HA ALA B 35 5.902 9.669 -2.048 1.00 0.00 H new ATOM 0 HB1 ALA B 35 6.517 10.724 -4.186 1.00 0.00 H new ATOM 0 HB2 ALA B 35 5.364 9.393 -4.443 1.00 0.00 H new ATOM 0 HB3 ALA B 35 4.805 11.081 -4.515 1.00 0.00 H new ATOM 519 N LEU B 36 4.316 12.562 -1.997 1.00 0.00 N ATOM 520 CA LEU B 36 4.440 13.911 -1.406 1.00 0.00 C ATOM 521 C LEU B 36 4.356 13.787 0.110 1.00 0.00 C ATOM 522 O LEU B 36 5.251 14.190 0.823 1.00 0.00 O ATOM 523 CB LEU B 36 3.331 14.798 -1.922 1.00 0.00 C ATOM 524 CG LEU B 36 3.595 15.137 -3.401 1.00 0.00 C ATOM 525 CD1 LEU B 36 2.291 15.655 -4.035 1.00 0.00 C ATOM 526 CD2 LEU B 36 4.738 16.190 -3.518 1.00 0.00 C ATOM 0 H LEU B 36 3.421 12.349 -2.438 1.00 0.00 H new ATOM 0 HA LEU B 36 5.395 14.356 -1.684 1.00 0.00 H new ATOM 0 HB2 LEU B 36 2.370 14.295 -1.819 1.00 0.00 H new ATOM 0 HB3 LEU B 36 3.277 15.713 -1.332 1.00 0.00 H new ATOM 0 HG LEU B 36 3.917 14.243 -3.935 1.00 0.00 H new ATOM 0 HD11 LEU B 36 2.467 15.898 -5.083 1.00 0.00 H new ATOM 0 HD12 LEU B 36 1.522 14.886 -3.965 1.00 0.00 H new ATOM 0 HD13 LEU B 36 1.959 16.549 -3.506 1.00 0.00 H new ATOM 0 HD21 LEU B 36 4.914 16.420 -4.569 1.00 0.00 H new ATOM 0 HD22 LEU B 36 4.450 17.099 -2.990 1.00 0.00 H new ATOM 0 HD23 LEU B 36 5.650 15.788 -3.077 1.00 0.00 H new ATOM 538 N TYR B 37 3.297 13.203 0.612 1.00 0.00 N ATOM 539 CA TYR B 37 3.172 13.019 2.086 1.00 0.00 C ATOM 540 C TYR B 37 4.494 12.465 2.614 1.00 0.00 C ATOM 541 O TYR B 37 4.909 12.734 3.721 1.00 0.00 O ATOM 542 CB TYR B 37 2.056 12.022 2.375 1.00 0.00 C ATOM 543 CG TYR B 37 1.926 11.869 3.863 1.00 0.00 C ATOM 544 CD1 TYR B 37 2.780 11.005 4.552 1.00 0.00 C ATOM 545 CD2 TYR B 37 0.962 12.603 4.552 1.00 0.00 C ATOM 546 CE1 TYR B 37 2.667 10.871 5.940 1.00 0.00 C ATOM 547 CE2 TYR B 37 0.846 12.474 5.938 1.00 0.00 C ATOM 548 CZ TYR B 37 1.698 11.607 6.635 1.00 0.00 C ATOM 549 OH TYR B 37 1.584 11.479 8.004 1.00 0.00 O ATOM 0 H TYR B 37 2.515 12.846 0.063 1.00 0.00 H new ATOM 0 HA TYR B 37 2.941 13.969 2.568 1.00 0.00 H new ATOM 0 HB2 TYR B 37 1.116 12.371 1.947 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.279 11.060 1.914 1.00 0.00 H new ATOM 0 HD1 TYR B 37 3.527 10.441 4.014 1.00 0.00 H new ATOM 0 HD2 TYR B 37 0.305 13.271 4.015 1.00 0.00 H new ATOM 0 HE1 TYR B 37 3.325 10.202 6.475 1.00 0.00 H new ATOM 0 HE2 TYR B 37 0.099 13.043 6.473 1.00 0.00 H new ATOM 0 HH TYR B 37 0.864 12.060 8.328 1.00 0.00 H new ATOM 559 N LEU B 38 5.161 11.706 1.797 1.00 0.00 N ATOM 560 CA LEU B 38 6.466 11.133 2.183 1.00 0.00 C ATOM 561 C LEU B 38 7.515 12.242 2.102 1.00 0.00 C ATOM 562 O LEU B 38 8.306 12.443 3.003 1.00 0.00 O ATOM 563 CB LEU B 38 6.787 10.019 1.182 1.00 0.00 C ATOM 564 CG LEU B 38 8.162 9.394 1.481 1.00 0.00 C ATOM 565 CD1 LEU B 38 8.205 7.964 0.920 1.00 0.00 C ATOM 566 CD2 LEU B 38 9.302 10.234 0.851 1.00 0.00 C ATOM 0 H LEU B 38 4.846 11.456 0.859 1.00 0.00 H new ATOM 0 HA LEU B 38 6.453 10.729 3.195 1.00 0.00 H new ATOM 0 HB2 LEU B 38 6.016 9.250 1.227 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.778 10.421 0.169 1.00 0.00 H new ATOM 0 HG LEU B 38 8.307 9.375 2.561 1.00 0.00 H new ATOM 0 HD11 LEU B 38 9.178 7.520 1.131 1.00 0.00 H new ATOM 0 HD12 LEU B 38 7.424 7.366 1.389 1.00 0.00 H new ATOM 0 HD13 LEU B 38 8.044 7.991 -0.158 1.00 0.00 H new ATOM 0 HD21 LEU B 38 10.263 9.771 1.077 1.00 0.00 H new ATOM 0 HD22 LEU B 38 9.166 10.279 -0.230 1.00 0.00 H new ATOM 0 HD23 LEU B 38 9.280 11.243 1.262 1.00 0.00 H new ATOM 578 N VAL B 39 7.511 12.961 1.018 1.00 0.00 N ATOM 579 CA VAL B 39 8.482 14.076 0.827 1.00 0.00 C ATOM 580 C VAL B 39 8.085 15.268 1.710 1.00 0.00 C ATOM 581 O VAL B 39 8.838 15.720 2.551 1.00 0.00 O ATOM 582 CB VAL B 39 8.436 14.500 -0.654 1.00 0.00 C ATOM 583 CG1 VAL B 39 9.102 15.858 -0.854 1.00 0.00 C ATOM 584 CG2 VAL B 39 9.143 13.454 -1.515 1.00 0.00 C ATOM 0 H VAL B 39 6.865 12.822 0.241 1.00 0.00 H new ATOM 0 HA VAL B 39 9.486 13.752 1.102 1.00 0.00 H new ATOM 0 HB VAL B 39 7.391 14.578 -0.954 1.00 0.00 H new ATOM 0 HG11 VAL B 39 9.056 16.134 -1.907 1.00 0.00 H new ATOM 0 HG12 VAL B 39 8.583 16.609 -0.259 1.00 0.00 H new ATOM 0 HG13 VAL B 39 10.144 15.802 -0.539 1.00 0.00 H new ATOM 0 HG21 VAL B 39 9.107 13.759 -2.561 1.00 0.00 H new ATOM 0 HG22 VAL B 39 10.182 13.364 -1.198 1.00 0.00 H new ATOM 0 HG23 VAL B 39 8.645 12.491 -1.401 1.00 0.00 H new ATOM 594 N CYS B 40 6.920 15.797 1.480 1.00 0.00 N ATOM 595 CA CYS B 40 6.443 16.987 2.238 1.00 0.00 C ATOM 596 C CYS B 40 6.168 16.659 3.708 1.00 0.00 C ATOM 597 O CYS B 40 6.583 17.373 4.598 1.00 0.00 O ATOM 598 CB CYS B 40 5.148 17.428 1.582 1.00 0.00 C ATOM 599 SG CYS B 40 5.426 17.531 -0.199 1.00 0.00 S ATOM 0 H CYS B 40 6.262 15.448 0.783 1.00 0.00 H new ATOM 0 HA CYS B 40 7.208 17.763 2.218 1.00 0.00 H new ATOM 0 HB2 CYS B 40 4.350 16.719 1.802 1.00 0.00 H new ATOM 0 HB3 CYS B 40 4.833 18.395 1.974 1.00 0.00 H new ATOM 604 N GLY B 41 5.471 15.595 3.974 1.00 0.00 N ATOM 605 CA GLY B 41 5.173 15.240 5.390 1.00 0.00 C ATOM 606 C GLY B 41 4.309 16.320 6.049 1.00 0.00 C ATOM 607 O GLY B 41 3.183 16.556 5.658 1.00 0.00 O ATOM 0 H GLY B 41 5.094 14.955 3.275 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.657 14.281 5.429 1.00 0.00 H new ATOM 0 HA3 GLY B 41 6.104 15.124 5.945 1.00 0.00 H new ATOM 611 N GLU B 42 4.820 16.954 7.070 1.00 0.00 N ATOM 612 CA GLU B 42 4.028 17.996 7.790 1.00 0.00 C ATOM 613 C GLU B 42 3.722 19.192 6.882 1.00 0.00 C ATOM 614 O GLU B 42 2.627 19.717 6.891 1.00 0.00 O ATOM 615 CB GLU B 42 4.824 18.476 9.008 1.00 0.00 C ATOM 616 CG GLU B 42 4.089 19.639 9.681 1.00 0.00 C ATOM 617 CD GLU B 42 4.665 19.868 11.080 1.00 0.00 C ATOM 618 OE1 GLU B 42 5.599 20.644 11.195 1.00 0.00 O ATOM 619 OE2 GLU B 42 4.161 19.265 12.013 1.00 0.00 O ATOM 0 H GLU B 42 5.757 16.795 7.439 1.00 0.00 H new ATOM 0 HA GLU B 42 3.081 17.555 8.101 1.00 0.00 H new ATOM 0 HB2 GLU B 42 4.953 17.657 9.716 1.00 0.00 H new ATOM 0 HB3 GLU B 42 5.821 18.792 8.701 1.00 0.00 H new ATOM 0 HG2 GLU B 42 4.192 20.543 9.082 1.00 0.00 H new ATOM 0 HG3 GLU B 42 3.023 19.420 9.747 1.00 0.00 H new ATOM 626 N ARG B 43 4.675 19.647 6.122 1.00 0.00 N ATOM 627 CA ARG B 43 4.417 20.828 5.250 1.00 0.00 C ATOM 628 C ARG B 43 3.113 20.643 4.472 1.00 0.00 C ATOM 629 O ARG B 43 2.556 21.593 3.962 1.00 0.00 O ATOM 630 CB ARG B 43 5.569 21.016 4.253 1.00 0.00 C ATOM 631 CG ARG B 43 6.899 20.691 4.919 1.00 0.00 C ATOM 632 CD ARG B 43 8.062 21.110 3.997 1.00 0.00 C ATOM 633 NE ARG B 43 8.681 19.885 3.417 1.00 0.00 N ATOM 634 CZ ARG B 43 9.562 19.985 2.460 1.00 0.00 C ATOM 635 NH1 ARG B 43 9.929 21.162 2.031 1.00 0.00 N ATOM 636 NH2 ARG B 43 10.078 18.908 1.933 1.00 0.00 N ATOM 0 H ARG B 43 5.616 19.257 6.065 1.00 0.00 H new ATOM 0 HA ARG B 43 4.338 21.708 5.888 1.00 0.00 H new ATOM 0 HB2 ARG B 43 5.420 20.370 3.388 1.00 0.00 H new ATOM 0 HB3 ARG B 43 5.579 22.043 3.887 1.00 0.00 H new ATOM 0 HG2 ARG B 43 6.975 21.211 5.874 1.00 0.00 H new ATOM 0 HG3 ARG B 43 6.958 19.624 5.132 1.00 0.00 H new ATOM 0 HD2 ARG B 43 7.698 21.761 3.202 1.00 0.00 H new ATOM 0 HD3 ARG B 43 8.804 21.677 4.559 1.00 0.00 H new ATOM 0 HE ARG B 43 8.415 18.965 3.769 1.00 0.00 H new ATOM 0 HH11 ARG B 43 9.527 22.004 2.444 1.00 0.00 H new ATOM 0 HH12 ARG B 43 10.618 21.240 1.283 1.00 0.00 H new ATOM 0 HH21 ARG B 43 9.792 17.988 2.269 1.00 0.00 H new ATOM 0 HH22 ARG B 43 10.767 18.986 1.185 1.00 0.00 H new ATOM 650 N GLY B 44 2.630 19.438 4.343 1.00 0.00 N ATOM 651 CA GLY B 44 1.380 19.244 3.554 1.00 0.00 C ATOM 652 C GLY B 44 1.746 19.404 2.080 1.00 0.00 C ATOM 653 O GLY B 44 2.896 19.597 1.753 1.00 0.00 O ATOM 0 H GLY B 44 3.038 18.592 4.742 1.00 0.00 H new ATOM 0 HA2 GLY B 44 0.957 18.257 3.740 1.00 0.00 H new ATOM 0 HA3 GLY B 44 0.625 19.974 3.844 1.00 0.00 H new ATOM 657 N PHE B 45 0.813 19.325 1.174 1.00 0.00 N ATOM 658 CA PHE B 45 1.210 19.471 -0.256 1.00 0.00 C ATOM 659 C PHE B 45 -0.021 19.697 -1.159 1.00 0.00 C ATOM 660 O PHE B 45 -1.148 19.562 -0.710 1.00 0.00 O ATOM 661 CB PHE B 45 1.918 18.191 -0.677 1.00 0.00 C ATOM 662 CG PHE B 45 1.095 16.999 -0.267 1.00 0.00 C ATOM 663 CD1 PHE B 45 0.100 16.515 -1.111 1.00 0.00 C ATOM 664 CD2 PHE B 45 1.342 16.376 0.957 1.00 0.00 C ATOM 665 CE1 PHE B 45 -0.654 15.396 -0.732 1.00 0.00 C ATOM 666 CE2 PHE B 45 0.592 15.262 1.341 1.00 0.00 C ATOM 667 CZ PHE B 45 -0.404 14.770 0.497 1.00 0.00 C ATOM 0 H PHE B 45 -0.180 19.170 1.351 1.00 0.00 H new ATOM 0 HA PHE B 45 1.864 20.337 -0.362 1.00 0.00 H new ATOM 0 HB2 PHE B 45 2.070 18.186 -1.756 1.00 0.00 H new ATOM 0 HB3 PHE B 45 2.904 18.141 -0.216 1.00 0.00 H new ATOM 0 HD1 PHE B 45 -0.091 17.001 -2.056 1.00 0.00 H new ATOM 0 HD2 PHE B 45 2.115 16.756 1.609 1.00 0.00 H new ATOM 0 HE1 PHE B 45 -1.426 15.017 -1.385 1.00 0.00 H new ATOM 0 HE2 PHE B 45 0.783 14.782 2.290 1.00 0.00 H new ATOM 0 HZ PHE B 45 -0.983 13.907 0.791 1.00 0.00 H new