USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=9 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 Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0804 USER MOD Single : A 9 SER OG : rot 6:sc= 1.18 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 100:sc= -0.0165 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.00963 K(o=0.0096,f=-2.6) USER MOD Single : B 4 GLN : amide:sc= 0.178 X(o=0.18,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.267 X(o=-0.27,f=-0.35) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00389 USER MOD Single : B 10 HIS : no HD1:sc= -0.0098 X(o=-0.0098,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 1.342 -1.530 -3.804 1.00 25.00 N ATOM 11 CA ILE A 2 0.871 -1.783 -5.178 1.00 25.00 C ATOM 12 C ILE A 2 0.756 -3.277 -5.543 1.00 25.00 C ATOM 13 O ILE A 2 -0.169 -3.676 -6.242 1.00 25.00 O ATOM 14 CB ILE A 2 1.750 -0.996 -6.239 1.00 25.00 C ATOM 15 CG1 ILE A 2 1.032 -0.969 -7.614 1.00 25.00 C ATOM 16 CG2 ILE A 2 3.192 -1.576 -6.338 1.00 25.00 C ATOM 17 CD1 ILE A 2 1.719 -0.113 -8.677 1.00 25.00 C ATOM 0 HA ILE A 2 -0.148 -1.399 -5.212 1.00 25.00 H new ATOM 0 HB ILE A 2 1.860 0.034 -5.899 1.00 25.00 H new ATOM 0 HG12 ILE A 2 0.951 -1.990 -7.986 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.016 -0.600 -7.471 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.762 -1.010 -7.075 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.681 -1.503 -5.367 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.144 -2.622 -6.642 1.00 25.00 H new ATOM 0 HD11 ILE A 2 1.146 -0.155 -9.604 1.00 25.00 H new ATOM 0 HD12 ILE A 2 1.776 0.919 -8.332 1.00 25.00 H new ATOM 0 HD13 ILE A 2 2.725 -0.492 -8.855 1.00 25.00 H new ATOM 29 N VAL A 3 1.641 -4.103 -5.004 1.00 25.00 N ATOM 30 CA VAL A 3 1.592 -5.554 -5.251 1.00 25.00 C ATOM 31 C VAL A 3 0.326 -6.125 -4.611 1.00 25.00 C ATOM 32 O VAL A 3 -0.411 -6.902 -5.209 1.00 25.00 O ATOM 33 CB VAL A 3 2.860 -6.261 -4.683 1.00 25.00 C ATOM 34 CG1 VAL A 3 2.859 -7.760 -5.027 1.00 25.00 C ATOM 35 CG2 VAL A 3 4.147 -5.618 -5.251 1.00 25.00 C ATOM 0 H VAL A 3 2.402 -3.804 -4.394 1.00 25.00 H new ATOM 0 HA VAL A 3 1.571 -5.733 -6.326 1.00 25.00 H new ATOM 0 HB VAL A 3 2.840 -6.141 -3.600 1.00 25.00 H new ATOM 0 HG11 VAL A 3 3.755 -8.228 -4.618 1.00 25.00 H new ATOM 0 HG12 VAL A 3 1.975 -8.231 -4.597 1.00 25.00 H new ATOM 0 HG13 VAL A 3 2.846 -7.885 -6.110 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.019 -6.127 -4.841 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.151 -5.709 -6.337 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.179 -4.564 -4.975 1.00 25.00 H new ATOM 45 N GLU A 4 0.055 -5.697 -3.389 1.00 25.00 N ATOM 46 CA GLU A 4 -1.118 -6.150 -2.646 1.00 25.00 C ATOM 47 C GLU A 4 -2.397 -5.725 -3.357 1.00 25.00 C ATOM 48 O GLU A 4 -3.391 -6.454 -3.356 1.00 25.00 O ATOM 49 CB GLU A 4 -1.065 -5.550 -1.244 1.00 25.00 C ATOM 50 CG GLU A 4 -2.085 -6.109 -0.300 1.00 25.00 C ATOM 51 CD GLU A 4 -1.889 -5.517 1.062 1.00 25.00 C ATOM 52 OE1 GLU A 4 -2.073 -4.273 1.185 1.00 25.00 O ATOM 53 OE2 GLU A 4 -1.401 -6.219 1.959 1.00 25.00 O ATOM 0 H GLU A 4 0.636 -5.029 -2.883 1.00 25.00 H new ATOM 0 HA GLU A 4 -1.116 -7.238 -2.583 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.071 -5.715 -0.827 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -1.205 -4.472 -1.317 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -3.089 -5.889 -0.662 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -1.994 -7.194 -0.252 1.00 25.00 H new ATOM 60 N GLN A 5 -2.340 -4.576 -4.002 1.00 25.00 N ATOM 61 CA GLN A 5 -3.461 -4.052 -4.769 1.00 25.00 C ATOM 62 C GLN A 5 -3.618 -4.823 -6.079 1.00 25.00 C ATOM 63 O GLN A 5 -4.714 -5.005 -6.570 1.00 25.00 O ATOM 64 CB GLN A 5 -3.249 -2.559 -5.047 1.00 25.00 C ATOM 65 CG GLN A 5 -4.551 -1.782 -5.310 1.00 25.00 C ATOM 66 CD GLN A 5 -5.220 -1.314 -4.031 1.00 25.00 C ATOM 67 OE1 GLN A 5 -5.386 -2.063 -3.076 1.00 25.00 O ATOM 68 NE2 GLN A 5 -5.580 -0.054 -3.995 1.00 25.00 N ATOM 0 H GLN A 5 -1.515 -3.976 -4.011 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.375 -4.176 -4.188 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -2.735 -2.111 -4.197 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.592 -2.450 -5.910 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -4.334 -0.919 -5.939 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -5.242 -2.416 -5.866 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -5.428 0.543 -4.808 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -6.012 0.329 -3.154 1.00 25.00 H new ATOM 77 N CYS A 6 -2.518 -5.298 -6.635 1.00 25.00 N ATOM 78 CA CYS A 6 -2.622 -6.128 -7.828 1.00 25.00 C ATOM 79 C CYS A 6 -3.285 -7.471 -7.464 1.00 25.00 C ATOM 80 O CYS A 6 -4.035 -8.029 -8.265 1.00 25.00 O ATOM 81 CB CYS A 6 -1.246 -6.376 -8.477 1.00 25.00 C ATOM 82 SG CYS A 6 -1.071 -5.570 -10.095 1.00 25.00 S ATOM 0 H CYS A 6 -1.570 -5.133 -6.296 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.235 -5.597 -8.556 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -0.465 -6.013 -7.810 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -1.093 -7.449 -8.593 1.00 25.00 H new ATOM 87 N CYS A 7 -3.014 -7.955 -6.259 1.00 25.00 N ATOM 88 CA CYS A 7 -3.642 -9.184 -5.756 1.00 25.00 C ATOM 89 C CYS A 7 -5.123 -8.992 -5.427 1.00 25.00 C ATOM 90 O CYS A 7 -6.012 -9.415 -6.152 1.00 25.00 O ATOM 91 CB CYS A 7 -2.911 -9.649 -4.489 1.00 25.00 C ATOM 92 SG CYS A 7 -1.246 -10.310 -4.802 1.00 25.00 S ATOM 0 H CYS A 7 -2.363 -7.519 -5.606 1.00 25.00 H new ATOM 0 HA CYS A 7 -3.569 -9.931 -6.547 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -2.835 -8.811 -3.797 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -3.509 -10.416 -3.996 1.00 25.00 H new ATOM 97 N THR A 8 -5.381 -8.374 -4.293 1.00 25.00 N ATOM 98 CA THR A 8 -6.726 -8.258 -3.731 1.00 25.00 C ATOM 99 C THR A 8 -7.632 -7.231 -4.448 1.00 25.00 C ATOM 100 O THR A 8 -8.633 -6.772 -3.895 1.00 25.00 O ATOM 101 CB THR A 8 -6.627 -7.875 -2.244 1.00 25.00 C ATOM 102 OG1 THR A 8 -5.328 -8.224 -1.758 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.688 -8.614 -1.398 1.00 25.00 C ATOM 0 H THR A 8 -4.660 -7.931 -3.724 1.00 25.00 H new ATOM 0 HA THR A 8 -7.192 -9.234 -3.869 1.00 25.00 H new ATOM 0 HB THR A 8 -6.801 -6.802 -2.157 1.00 25.00 H new ATOM 0 HG1 THR A 8 -5.257 -7.981 -0.811 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.589 -8.320 -0.353 1.00 25.00 H new ATOM 0 HG22 THR A 8 -8.684 -8.354 -1.756 1.00 25.00 H new ATOM 0 HG23 THR A 8 -7.540 -9.690 -1.488 1.00 25.00 H new ATOM 111 N SER A 9 -7.275 -6.869 -5.679 1.00 25.00 N ATOM 112 CA SER A 9 -8.018 -5.891 -6.470 1.00 25.00 C ATOM 113 C SER A 9 -7.581 -5.931 -7.942 1.00 25.00 C ATOM 114 O SER A 9 -6.785 -6.782 -8.357 1.00 25.00 O ATOM 115 CB SER A 9 -7.806 -4.467 -5.927 1.00 25.00 C ATOM 116 OG SER A 9 -8.518 -4.253 -4.725 1.00 25.00 O ATOM 0 H SER A 9 -6.458 -7.248 -6.158 1.00 25.00 H new ATOM 0 HA SER A 9 -9.074 -6.152 -6.397 1.00 25.00 H new ATOM 0 HB2 SER A 9 -6.743 -4.298 -5.755 1.00 25.00 H new ATOM 0 HB3 SER A 9 -8.127 -3.741 -6.674 1.00 25.00 H new ATOM 0 HG SER A 9 -8.931 -5.093 -4.436 1.00 25.00 H new ATOM 122 N ILE A 10 -8.114 -5.009 -8.734 1.00 25.00 N ATOM 123 CA ILE A 10 -7.787 -4.919 -10.156 1.00 25.00 C ATOM 124 C ILE A 10 -6.543 -4.049 -10.326 1.00 25.00 C ATOM 125 O ILE A 10 -6.540 -2.853 -9.988 1.00 25.00 O ATOM 126 CB ILE A 10 -9.000 -4.307 -10.949 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.241 -5.259 -10.909 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.605 -3.992 -12.404 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.080 -6.599 -11.636 1.00 25.00 C ATOM 0 H ILE A 10 -8.781 -4.306 -8.414 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.587 -5.914 -10.553 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.276 -3.373 -10.460 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.487 -5.460 -9.866 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.092 -4.733 -11.341 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.461 -3.570 -12.930 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -7.785 -3.274 -12.411 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.289 -4.909 -12.902 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.000 -7.176 -11.543 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.870 -6.418 -12.690 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -9.255 -7.157 -11.192 1.00 25.00 H new ATOM 141 N CYS A 11 -5.493 -4.637 -10.886 1.00 25.00 N ATOM 142 CA CYS A 11 -4.230 -3.921 -11.143 1.00 25.00 C ATOM 143 C CYS A 11 -4.405 -2.617 -11.912 1.00 25.00 C ATOM 144 O CYS A 11 -3.806 -1.622 -11.557 1.00 25.00 O ATOM 145 CB CYS A 11 -3.284 -4.789 -12.001 1.00 25.00 C ATOM 146 SG CYS A 11 -2.636 -6.274 -11.180 1.00 25.00 S ATOM 0 H CYS A 11 -5.483 -5.615 -11.176 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.829 -3.706 -10.153 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.815 -5.095 -12.902 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.443 -4.174 -12.320 1.00 25.00 H new ATOM 151 N SER A 12 -5.178 -2.667 -12.998 1.00 25.00 N ATOM 152 CA SER A 12 -5.340 -1.564 -13.966 1.00 25.00 C ATOM 153 C SER A 12 -4.081 -1.357 -14.826 1.00 25.00 C ATOM 154 O SER A 12 -2.950 -1.336 -14.335 1.00 25.00 O ATOM 155 CB SER A 12 -5.746 -0.255 -13.289 1.00 25.00 C ATOM 156 OG SER A 12 -6.765 -0.480 -12.327 1.00 25.00 O ATOM 0 H SER A 12 -5.725 -3.493 -13.241 1.00 25.00 H new ATOM 0 HA SER A 12 -6.153 -1.863 -14.628 1.00 25.00 H new ATOM 0 HB2 SER A 12 -4.878 0.195 -12.807 1.00 25.00 H new ATOM 0 HB3 SER A 12 -6.098 0.454 -14.039 1.00 25.00 H new ATOM 0 HG SER A 12 -7.009 0.370 -11.904 1.00 25.00 H new ATOM 162 N LEU A 13 -4.286 -1.314 -16.134 1.00 25.00 N ATOM 163 CA LEU A 13 -3.175 -1.354 -17.091 1.00 25.00 C ATOM 164 C LEU A 13 -2.132 -0.258 -16.891 1.00 25.00 C ATOM 165 O LEU A 13 -0.972 -0.541 -16.977 1.00 25.00 O ATOM 166 CB LEU A 13 -3.696 -1.288 -18.532 1.00 25.00 C ATOM 167 CG LEU A 13 -2.639 -1.429 -19.653 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.982 -2.825 -19.644 1.00 25.00 C ATOM 169 CD2 LEU A 13 -3.290 -1.206 -21.007 1.00 25.00 C ATOM 0 H LEU A 13 -5.209 -1.251 -16.563 1.00 25.00 H new ATOM 0 HA LEU A 13 -2.676 -2.305 -16.903 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -4.440 -2.074 -18.663 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -4.211 -0.337 -18.666 1.00 25.00 H new ATOM 0 HG LEU A 13 -1.868 -0.680 -19.472 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -1.246 -2.886 -20.445 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -1.490 -2.989 -18.685 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -2.746 -3.588 -19.795 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -2.541 -1.307 -21.792 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -4.076 -1.946 -21.159 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -3.721 -0.206 -21.043 1.00 25.00 H new ATOM 181 N TYR A 14 -2.535 0.956 -16.591 1.00 25.00 N ATOM 182 CA TYR A 14 -1.576 2.043 -16.420 1.00 25.00 C ATOM 183 C TYR A 14 -0.704 1.837 -15.170 1.00 25.00 C ATOM 184 O TYR A 14 0.491 2.118 -15.182 1.00 25.00 O ATOM 185 CB TYR A 14 -2.335 3.370 -16.365 1.00 25.00 C ATOM 186 CG TYR A 14 -3.741 3.244 -15.826 1.00 25.00 C ATOM 187 CD1 TYR A 14 -4.001 3.358 -14.463 1.00 25.00 C ATOM 188 CD2 TYR A 14 -4.838 2.997 -16.695 1.00 25.00 C ATOM 189 CE1 TYR A 14 -5.324 3.230 -13.953 1.00 25.00 C ATOM 190 CE2 TYR A 14 -6.158 2.865 -16.179 1.00 25.00 C ATOM 191 CZ TYR A 14 -6.383 2.988 -14.820 1.00 25.00 C ATOM 192 OH TYR A 14 -7.650 2.864 -14.299 1.00 25.00 O ATOM 0 H TYR A 14 -3.511 1.222 -16.460 1.00 25.00 H new ATOM 0 HA TYR A 14 -0.894 2.056 -17.271 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -1.778 4.071 -15.743 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -2.376 3.796 -17.367 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -3.185 3.547 -13.781 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -4.668 2.909 -17.758 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -5.505 3.321 -12.892 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -6.983 2.669 -16.848 1.00 25.00 H new ATOM 0 HH TYR A 14 -8.287 2.698 -15.025 1.00 25.00 H new ATOM 202 N GLN A 15 -1.278 1.282 -14.110 1.00 25.00 N ATOM 203 CA GLN A 15 -0.493 0.964 -12.926 1.00 25.00 C ATOM 204 C GLN A 15 0.386 -0.260 -13.180 1.00 25.00 C ATOM 205 O GLN A 15 1.450 -0.397 -12.604 1.00 25.00 O ATOM 206 CB GLN A 15 -1.406 0.726 -11.721 1.00 25.00 C ATOM 207 CG GLN A 15 -2.219 1.914 -11.352 1.00 25.00 C ATOM 208 CD GLN A 15 -2.986 1.716 -10.061 1.00 25.00 C ATOM 209 OE1 GLN A 15 -4.166 1.157 -10.156 1.00 25.00 O flip ATOM 210 NE2 GLN A 15 -2.518 2.089 -8.995 1.00 25.00 N flip ATOM 0 H GLN A 15 -2.268 1.046 -14.046 1.00 25.00 H new ATOM 0 HA GLN A 15 0.153 1.814 -12.705 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -2.073 -0.108 -11.939 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -0.797 0.432 -10.866 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -1.565 2.781 -11.253 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -2.920 2.134 -12.157 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -1.594 2.520 -8.967 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -3.052 1.969 -8.134 1.00 25.00 H new ATOM 219 N LEU A 16 -0.037 -1.141 -14.086 1.00 25.00 N ATOM 220 CA LEU A 16 0.787 -2.285 -14.489 1.00 25.00 C ATOM 221 C LEU A 16 2.000 -1.781 -15.277 1.00 25.00 C ATOM 222 O LEU A 16 3.130 -2.176 -15.037 1.00 25.00 O ATOM 223 CB LEU A 16 -0.046 -3.220 -15.377 1.00 25.00 C ATOM 224 CG LEU A 16 0.145 -4.725 -15.169 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.853 -5.436 -16.052 1.00 25.00 C ATOM 226 CD2 LEU A 16 1.540 -5.194 -15.482 1.00 25.00 C ATOM 0 H LEU A 16 -0.941 -1.087 -14.554 1.00 25.00 H new ATOM 0 HA LEU A 16 1.125 -2.826 -13.605 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -1.099 -2.987 -15.221 1.00 25.00 H new ATOM 0 HB3 LEU A 16 0.180 -2.990 -16.418 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.016 -4.952 -14.115 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -0.745 -6.514 -15.929 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -1.863 -5.138 -15.772 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.672 -5.170 -17.093 1.00 25.00 H new ATOM 0 HD21 LEU A 16 1.609 -6.269 -15.314 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.773 -4.974 -16.524 1.00 25.00 H new ATOM 0 HD23 LEU A 16 2.251 -4.680 -14.835 1.00 25.00 H new ATOM 238 N GLU A 17 1.752 -0.855 -16.194 1.00 25.00 N ATOM 239 CA GLU A 17 2.826 -0.262 -16.998 1.00 25.00 C ATOM 240 C GLU A 17 3.772 0.507 -16.093 1.00 25.00 C ATOM 241 O GLU A 17 4.971 0.535 -16.335 1.00 25.00 O ATOM 242 CB GLU A 17 2.218 0.653 -18.085 1.00 25.00 C ATOM 243 CG GLU A 17 1.548 -0.154 -19.218 1.00 25.00 C ATOM 244 CD GLU A 17 0.776 0.707 -20.191 1.00 25.00 C ATOM 245 OE1 GLU A 17 0.724 1.928 -19.985 1.00 25.00 O ATOM 246 OE2 GLU A 17 0.118 0.156 -21.112 1.00 25.00 O ATOM 0 H GLU A 17 0.821 -0.495 -16.403 1.00 25.00 H new ATOM 0 HA GLU A 17 3.394 -1.047 -17.497 1.00 25.00 H new ATOM 0 HB2 GLU A 17 1.483 1.316 -17.630 1.00 25.00 H new ATOM 0 HB3 GLU A 17 3.000 1.285 -18.505 1.00 25.00 H new ATOM 0 HG2 GLU A 17 2.314 -0.707 -19.762 1.00 25.00 H new ATOM 0 HG3 GLU A 17 0.873 -0.890 -18.780 1.00 25.00 H new ATOM 253 N ASN A 18 3.249 1.059 -15.005 1.00 25.00 N ATOM 254 CA ASN A 18 4.097 1.721 -14.002 1.00 25.00 C ATOM 255 C ASN A 18 5.166 0.818 -13.334 1.00 25.00 C ATOM 256 O ASN A 18 6.123 1.326 -12.765 1.00 25.00 O ATOM 257 CB ASN A 18 3.212 2.339 -12.899 1.00 25.00 C ATOM 258 CG ASN A 18 3.791 3.613 -12.350 1.00 25.00 C ATOM 259 OD1 ASN A 18 4.310 3.654 -11.271 1.00 25.00 O ATOM 260 ND2 ASN A 18 3.642 4.671 -13.089 1.00 25.00 N ATOM 0 H ASN A 18 2.252 1.066 -14.789 1.00 25.00 H new ATOM 0 HA ASN A 18 4.649 2.479 -14.558 1.00 25.00 H new ATOM 0 HB2 ASN A 18 2.219 2.538 -13.302 1.00 25.00 H new ATOM 0 HB3 ASN A 18 3.089 1.620 -12.089 1.00 25.00 H new ATOM 0 HD21 ASN A 18 3.972 5.577 -12.756 1.00 25.00 H new ATOM 0 HD22 ASN A 18 3.195 4.596 -14.003 1.00 25.00 H new ATOM 267 N TYR A 19 5.029 -0.509 -13.435 1.00 25.00 N ATOM 268 CA TYR A 19 6.071 -1.418 -12.915 1.00 25.00 C ATOM 269 C TYR A 19 7.261 -1.497 -13.859 1.00 25.00 C ATOM 270 O TYR A 19 8.359 -1.913 -13.460 1.00 25.00 O ATOM 271 CB TYR A 19 5.565 -2.855 -12.777 1.00 25.00 C ATOM 272 CG TYR A 19 4.669 -3.149 -11.592 1.00 25.00 C ATOM 273 CD1 TYR A 19 3.282 -2.929 -11.639 1.00 25.00 C ATOM 274 CD2 TYR A 19 5.209 -3.729 -10.426 1.00 25.00 C ATOM 275 CE1 TYR A 19 2.439 -3.284 -10.546 1.00 25.00 C ATOM 276 CE2 TYR A 19 4.371 -4.081 -9.338 1.00 25.00 C ATOM 277 CZ TYR A 19 3.006 -3.866 -9.401 1.00 25.00 C ATOM 278 OH TYR A 19 2.202 -4.226 -8.359 1.00 25.00 O ATOM 0 H TYR A 19 4.228 -0.975 -13.861 1.00 25.00 H new ATOM 0 HA TYR A 19 6.350 -1.005 -11.946 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.023 -3.114 -13.686 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.430 -3.517 -12.722 1.00 25.00 H new ATOM 0 HD1 TYR A 19 2.846 -2.482 -12.520 1.00 25.00 H new ATOM 0 HD2 TYR A 19 6.272 -3.907 -10.361 1.00 25.00 H new ATOM 0 HE1 TYR A 19 1.375 -3.107 -10.598 1.00 25.00 H new ATOM 0 HE2 TYR A 19 4.803 -4.521 -8.451 1.00 25.00 H new ATOM 0 HH TYR A 19 2.031 -5.190 -8.396 1.00 25.00 H new ATOM 288 N CYS A 20 7.023 -1.219 -15.139 1.00 25.00 N ATOM 289 CA CYS A 20 8.043 -1.421 -16.166 1.00 25.00 C ATOM 290 C CYS A 20 9.076 -0.298 -16.131 1.00 25.00 C ATOM 291 O CYS A 20 8.805 0.791 -15.645 1.00 25.00 O ATOM 292 CB CYS A 20 7.395 -1.465 -17.548 1.00 25.00 C ATOM 293 SG CYS A 20 5.979 -2.624 -17.733 1.00 25.00 S ATOM 0 H CYS A 20 6.137 -0.855 -15.489 1.00 25.00 H new ATOM 0 HA CYS A 20 8.542 -2.369 -15.965 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.053 -0.461 -17.800 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.158 -1.735 -18.278 1.00 25.00 H new ATOM 298 N ASN A 21 10.276 -0.566 -16.648 1.00 25.00 N ATOM 299 CA ASN A 21 11.356 0.411 -16.642 1.00 25.00 C ATOM 300 C ASN A 21 11.986 0.386 -18.030 1.00 25.00 C ATOM 301 O ASN A 21 11.974 -0.724 -18.619 1.00 25.00 O ATOM 302 CB ASN A 21 12.420 0.049 -15.604 1.00 25.00 C ATOM 303 CG ASN A 21 11.888 0.029 -14.184 1.00 25.00 C ATOM 304 OD1 ASN A 21 11.930 1.006 -13.484 1.00 25.00 O ATOM 305 ND2 ASN A 21 11.435 -1.102 -13.761 1.00 25.00 N ATOM 306 OXT ASN A 21 12.538 1.409 -18.479 1.00 25.00 O ATOM 0 H ASN A 21 10.521 -1.458 -17.078 1.00 25.00 H new ATOM 0 HA ASN A 21 10.964 1.397 -16.390 1.00 25.00 H new ATOM 0 HB2 ASN A 21 12.834 -0.931 -15.844 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.239 0.765 -15.668 1.00 25.00 H new ATOM 0 HD21 ASN A 21 11.096 -1.190 -12.803 1.00 25.00 H new ATOM 0 HD22 ASN A 21 11.415 -1.909 -14.385 1.00 25.00 H new ATOM 314 N PHE B 1 -3.535 -7.726 -22.799 1.00 25.00 N ATOM 315 CA PHE B 1 -3.514 -7.944 -21.327 1.00 25.00 C ATOM 316 C PHE B 1 -4.861 -8.463 -20.804 1.00 25.00 C ATOM 317 O PHE B 1 -4.996 -9.669 -20.634 1.00 25.00 O ATOM 318 CB PHE B 1 -3.124 -6.669 -20.570 1.00 25.00 C ATOM 319 CG PHE B 1 -3.215 -6.856 -19.094 1.00 25.00 C ATOM 320 CD1 PHE B 1 -2.649 -7.993 -18.504 1.00 25.00 C ATOM 321 CD2 PHE B 1 -3.912 -5.950 -18.288 1.00 25.00 C ATOM 322 CE1 PHE B 1 -2.774 -8.229 -17.150 1.00 25.00 C ATOM 323 CE2 PHE B 1 -4.059 -6.183 -16.919 1.00 25.00 C ATOM 324 CZ PHE B 1 -3.473 -7.338 -16.350 1.00 25.00 C ATOM 0 H1 PHE B 1 -2.607 -7.376 -23.111 1.00 25.00 H new ATOM 0 H2 PHE B 1 -3.746 -8.624 -23.280 1.00 25.00 H new ATOM 0 H3 PHE B 1 -4.267 -7.026 -23.036 1.00 25.00 H new ATOM 0 HA PHE B 1 -2.756 -8.705 -21.143 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -2.107 -6.383 -20.839 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -3.777 -5.851 -20.874 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -2.106 -8.696 -19.118 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -4.341 -5.062 -18.729 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -2.327 -9.109 -16.713 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.613 -5.490 -16.303 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.570 -7.526 -15.291 1.00 25.00 H new ATOM 336 N VAL B 2 -5.802 -7.550 -20.540 1.00 25.00 N ATOM 337 CA VAL B 2 -7.111 -7.813 -19.869 1.00 25.00 C ATOM 338 C VAL B 2 -6.915 -8.035 -18.341 1.00 25.00 C ATOM 339 O VAL B 2 -6.184 -8.933 -17.912 1.00 25.00 O ATOM 340 CB VAL B 2 -7.942 -8.986 -20.494 1.00 25.00 C ATOM 341 CG1 VAL B 2 -9.348 -9.063 -19.894 1.00 25.00 C ATOM 342 CG2 VAL B 2 -8.083 -8.786 -22.013 1.00 25.00 C ATOM 0 H VAL B 2 -5.684 -6.568 -20.790 1.00 25.00 H new ATOM 0 HA VAL B 2 -7.704 -6.914 -20.037 1.00 25.00 H new ATOM 0 HB VAL B 2 -7.406 -9.910 -20.275 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -9.894 -9.888 -20.352 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -9.276 -9.227 -18.819 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -9.876 -8.129 -20.084 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -8.662 -9.607 -22.436 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -8.593 -7.843 -22.210 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -7.094 -8.766 -22.471 1.00 25.00 H new ATOM 352 N ASN B 3 -7.535 -7.183 -17.539 1.00 25.00 N ATOM 353 CA ASN B 3 -7.424 -7.251 -16.071 1.00 25.00 C ATOM 354 C ASN B 3 -8.132 -8.500 -15.557 1.00 25.00 C ATOM 355 O ASN B 3 -9.244 -8.779 -15.970 1.00 25.00 O ATOM 356 CB ASN B 3 -8.145 -6.056 -15.440 1.00 25.00 C ATOM 357 CG ASN B 3 -7.364 -4.790 -15.512 1.00 25.00 C ATOM 358 OD1 ASN B 3 -6.292 -4.682 -14.940 1.00 25.00 O ATOM 359 ND2 ASN B 3 -7.912 -3.804 -16.171 1.00 25.00 N ATOM 0 H ASN B 3 -8.129 -6.425 -17.875 1.00 25.00 H new ATOM 0 HA ASN B 3 -6.365 -7.259 -15.812 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -9.102 -5.913 -15.941 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -8.362 -6.282 -14.396 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -7.441 -2.900 -16.221 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -8.810 -3.938 -16.635 1.00 25.00 H new ATOM 366 N GLN B 4 -7.496 -9.236 -14.642 1.00 25.00 N ATOM 367 CA GLN B 4 -8.057 -10.483 -14.129 1.00 25.00 C ATOM 368 C GLN B 4 -7.523 -10.939 -12.756 1.00 25.00 C ATOM 369 O GLN B 4 -7.322 -12.118 -12.546 1.00 25.00 O ATOM 370 CB GLN B 4 -7.831 -11.586 -15.189 1.00 25.00 C ATOM 371 CG GLN B 4 -6.369 -11.811 -15.599 1.00 25.00 C ATOM 372 CD GLN B 4 -6.257 -12.683 -16.821 1.00 25.00 C ATOM 373 OE1 GLN B 4 -6.422 -13.884 -16.745 1.00 25.00 O ATOM 374 NE2 GLN B 4 -5.966 -12.085 -17.946 1.00 25.00 N ATOM 0 H GLN B 4 -6.591 -8.987 -14.242 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.116 -10.296 -13.952 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.232 -12.524 -14.805 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -8.407 -11.334 -16.080 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -5.895 -10.849 -15.794 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -5.827 -12.272 -14.773 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -5.835 -11.074 -17.967 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -5.870 -12.630 -18.803 1.00 25.00 H new ATOM 383 N HIS B 5 -7.346 -9.995 -11.826 1.00 25.00 N ATOM 384 CA HIS B 5 -6.960 -10.272 -10.415 1.00 25.00 C ATOM 385 C HIS B 5 -5.710 -11.153 -10.259 1.00 25.00 C ATOM 386 O HIS B 5 -5.758 -12.379 -10.302 1.00 25.00 O ATOM 387 CB HIS B 5 -8.141 -10.910 -9.661 1.00 25.00 C ATOM 388 CG HIS B 5 -8.971 -9.933 -8.891 1.00 25.00 C ATOM 389 ND1 HIS B 5 -10.052 -9.256 -9.391 1.00 25.00 N ATOM 390 CD2 HIS B 5 -8.833 -9.475 -7.614 1.00 25.00 C ATOM 391 CE1 HIS B 5 -10.523 -8.449 -8.445 1.00 25.00 C ATOM 392 NE2 HIS B 5 -9.822 -8.553 -7.336 1.00 25.00 N ATOM 0 H HIS B 5 -7.465 -9.001 -12.022 1.00 25.00 H new ATOM 0 HA HIS B 5 -6.703 -9.304 -9.985 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -8.779 -11.428 -10.377 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -7.756 -11.664 -8.975 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -10.432 -9.355 -10.332 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -8.064 -9.787 -6.923 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.372 -7.793 -8.571 1.00 25.00 H new ATOM 400 N LEU B 6 -4.565 -10.509 -10.140 1.00 25.00 N ATOM 401 CA LEU B 6 -3.297 -11.205 -10.288 1.00 25.00 C ATOM 402 C LEU B 6 -2.431 -11.297 -9.029 1.00 25.00 C ATOM 403 O LEU B 6 -1.762 -10.340 -8.656 1.00 25.00 O ATOM 404 CB LEU B 6 -2.491 -10.487 -11.366 1.00 25.00 C ATOM 405 CG LEU B 6 -3.147 -10.400 -12.751 1.00 25.00 C ATOM 406 CD1 LEU B 6 -2.359 -9.402 -13.573 1.00 25.00 C ATOM 407 CD2 LEU B 6 -3.190 -11.753 -13.440 1.00 25.00 C ATOM 0 H LEU B 6 -4.484 -9.512 -9.943 1.00 25.00 H new ATOM 0 HA LEU B 6 -3.554 -12.234 -10.540 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -2.281 -9.475 -11.021 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -1.531 -10.993 -11.472 1.00 25.00 H new ATOM 0 HG LEU B 6 -4.182 -10.075 -12.645 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -2.802 -9.318 -14.565 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -2.380 -8.429 -13.082 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -1.327 -9.740 -13.664 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -3.662 -11.649 -14.417 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -2.175 -12.130 -13.565 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -3.764 -12.452 -12.833 1.00 25.00 H new ATOM 419 N CYS B 7 -2.398 -12.484 -8.426 1.00 25.00 N ATOM 420 CA CYS B 7 -1.509 -12.735 -7.278 1.00 25.00 C ATOM 421 C CYS B 7 -0.649 -13.992 -7.444 1.00 25.00 C ATOM 422 O CYS B 7 0.314 -14.187 -6.717 1.00 25.00 O ATOM 423 CB CYS B 7 -2.336 -12.864 -5.994 1.00 25.00 C ATOM 424 SG CYS B 7 -1.457 -12.306 -4.505 1.00 25.00 S ATOM 0 H CYS B 7 -2.967 -13.283 -8.704 1.00 25.00 H new ATOM 0 HA CYS B 7 -0.833 -11.882 -7.220 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -3.253 -12.285 -6.103 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -2.630 -13.906 -5.864 1.00 25.00 H new ATOM 429 N GLY B 8 -0.994 -14.839 -8.395 1.00 25.00 N ATOM 430 CA GLY B 8 -0.233 -16.051 -8.643 1.00 25.00 C ATOM 431 C GLY B 8 0.829 -15.818 -9.698 1.00 25.00 C ATOM 432 O GLY B 8 1.150 -14.665 -9.984 1.00 25.00 O ATOM 0 H GLY B 8 -1.798 -14.711 -9.010 1.00 25.00 H new ATOM 0 HA2 GLY B 8 0.236 -16.386 -7.718 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -0.904 -16.846 -8.967 1.00 25.00 H new ATOM 436 N SER B 9 1.300 -16.894 -10.332 1.00 25.00 N ATOM 437 CA SER B 9 2.309 -16.816 -11.407 1.00 25.00 C ATOM 438 C SER B 9 1.793 -16.007 -12.586 1.00 25.00 C ATOM 439 O SER B 9 2.570 -15.403 -13.322 1.00 25.00 O ATOM 440 CB SER B 9 2.647 -18.222 -11.888 1.00 25.00 C ATOM 441 OG SER B 9 1.454 -18.933 -12.161 1.00 25.00 O ATOM 0 H SER B 9 0.998 -17.845 -10.120 1.00 25.00 H new ATOM 0 HA SER B 9 3.196 -16.325 -11.005 1.00 25.00 H new ATOM 0 HB2 SER B 9 3.265 -18.171 -12.785 1.00 25.00 H new ATOM 0 HB3 SER B 9 3.229 -18.746 -11.130 1.00 25.00 H new ATOM 0 HG SER B 9 1.675 -19.836 -12.472 1.00 25.00 H new ATOM 447 N HIS B 10 0.473 -15.892 -12.682 1.00 25.00 N ATOM 448 CA HIS B 10 -0.161 -15.046 -13.693 1.00 25.00 C ATOM 449 C HIS B 10 0.245 -13.579 -13.558 1.00 25.00 C ATOM 450 O HIS B 10 0.217 -12.851 -14.541 1.00 25.00 O ATOM 451 CB HIS B 10 -1.687 -15.154 -13.559 1.00 25.00 C ATOM 452 CG HIS B 10 -2.229 -16.514 -13.914 1.00 25.00 C ATOM 453 ND1 HIS B 10 -3.549 -16.869 -13.781 1.00 25.00 N ATOM 454 CD2 HIS B 10 -1.612 -17.621 -14.419 1.00 25.00 C ATOM 455 CE1 HIS B 10 -3.679 -18.129 -14.172 1.00 25.00 C ATOM 456 NE2 HIS B 10 -2.536 -18.636 -14.571 1.00 25.00 N ATOM 0 H HIS B 10 -0.184 -16.376 -12.070 1.00 25.00 H new ATOM 0 HA HIS B 10 0.171 -15.397 -14.670 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -1.971 -14.915 -12.534 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -2.154 -14.407 -14.201 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -0.562 -17.693 -14.662 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -4.612 -18.672 -14.163 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -2.366 -19.579 -14.919 1.00 25.00 H new ATOM 464 N LEU B 11 0.640 -13.142 -12.368 1.00 25.00 N ATOM 465 CA LEU B 11 1.092 -11.758 -12.191 1.00 25.00 C ATOM 466 C LEU B 11 2.403 -11.565 -12.929 1.00 25.00 C ATOM 467 O LEU B 11 2.604 -10.536 -13.591 1.00 25.00 O ATOM 468 CB LEU B 11 1.315 -11.449 -10.702 1.00 25.00 C ATOM 469 CG LEU B 11 1.789 -10.026 -10.341 1.00 25.00 C ATOM 470 CD1 LEU B 11 0.858 -8.902 -10.847 1.00 25.00 C ATOM 471 CD2 LEU B 11 1.961 -9.934 -8.840 1.00 25.00 C ATOM 0 H LEU B 11 0.659 -13.711 -11.522 1.00 25.00 H new ATOM 0 HA LEU B 11 0.328 -11.088 -12.585 1.00 25.00 H new ATOM 0 HB2 LEU B 11 0.380 -11.638 -10.174 1.00 25.00 H new ATOM 0 HB3 LEU B 11 2.048 -12.157 -10.316 1.00 25.00 H new ATOM 0 HG LEU B 11 2.738 -9.866 -10.853 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.263 -7.934 -10.552 1.00 25.00 H new ATOM 0 HD12 LEU B 11 0.787 -8.950 -11.934 1.00 25.00 H new ATOM 0 HD13 LEU B 11 -0.134 -9.028 -10.413 1.00 25.00 H new ATOM 0 HD21 LEU B 11 2.296 -8.932 -8.573 1.00 25.00 H new ATOM 0 HD22 LEU B 11 1.009 -10.141 -8.351 1.00 25.00 H new ATOM 0 HD23 LEU B 11 2.702 -10.663 -8.513 1.00 25.00 H new ATOM 483 N VAL B 12 3.275 -12.554 -12.854 1.00 25.00 N ATOM 484 CA VAL B 12 4.567 -12.477 -13.499 1.00 25.00 C ATOM 485 C VAL B 12 4.368 -12.531 -14.998 1.00 25.00 C ATOM 486 O VAL B 12 4.996 -11.775 -15.728 1.00 25.00 O ATOM 487 CB VAL B 12 5.500 -13.637 -13.034 1.00 25.00 C ATOM 488 CG1 VAL B 12 6.886 -13.513 -13.703 1.00 25.00 C ATOM 489 CG2 VAL B 12 5.654 -13.603 -11.503 1.00 25.00 C ATOM 0 H VAL B 12 3.107 -13.424 -12.349 1.00 25.00 H new ATOM 0 HA VAL B 12 5.048 -11.539 -13.221 1.00 25.00 H new ATOM 0 HB VAL B 12 5.052 -14.586 -13.329 1.00 25.00 H new ATOM 0 HG11 VAL B 12 7.526 -14.330 -13.369 1.00 25.00 H new ATOM 0 HG12 VAL B 12 6.773 -13.561 -14.786 1.00 25.00 H new ATOM 0 HG13 VAL B 12 7.339 -12.561 -13.427 1.00 25.00 H new ATOM 0 HG21 VAL B 12 6.307 -14.416 -11.185 1.00 25.00 H new ATOM 0 HG22 VAL B 12 6.088 -12.650 -11.202 1.00 25.00 H new ATOM 0 HG23 VAL B 12 4.676 -13.719 -11.036 1.00 25.00 H new ATOM 499 N GLU B 13 3.457 -13.372 -15.465 1.00 25.00 N ATOM 500 CA GLU B 13 3.183 -13.458 -16.907 1.00 25.00 C ATOM 501 C GLU B 13 2.540 -12.176 -17.444 1.00 25.00 C ATOM 502 O GLU B 13 2.826 -11.752 -18.552 1.00 25.00 O ATOM 503 CB GLU B 13 2.270 -14.643 -17.210 1.00 25.00 C ATOM 504 CG GLU B 13 2.946 -15.989 -17.021 1.00 25.00 C ATOM 505 CD GLU B 13 2.000 -17.145 -17.253 1.00 25.00 C ATOM 506 OE1 GLU B 13 1.449 -17.276 -18.371 1.00 25.00 O ATOM 507 OE2 GLU B 13 1.789 -17.921 -16.289 1.00 25.00 O ATOM 0 H GLU B 13 2.899 -13.998 -14.885 1.00 25.00 H new ATOM 0 HA GLU B 13 4.143 -13.596 -17.405 1.00 25.00 H new ATOM 0 HB2 GLU B 13 1.393 -14.591 -16.564 1.00 25.00 H new ATOM 0 HB3 GLU B 13 1.914 -14.565 -18.237 1.00 25.00 H new ATOM 0 HG2 GLU B 13 3.789 -16.069 -17.707 1.00 25.00 H new ATOM 0 HG3 GLU B 13 3.351 -16.051 -16.011 1.00 25.00 H new ATOM 514 N ALA B 14 1.710 -11.534 -16.630 1.00 25.00 N ATOM 515 CA ALA B 14 1.125 -10.247 -16.983 1.00 25.00 C ATOM 516 C ALA B 14 2.254 -9.228 -17.153 1.00 25.00 C ATOM 517 O ALA B 14 2.332 -8.531 -18.153 1.00 25.00 O ATOM 518 CB ALA B 14 0.153 -9.794 -15.902 1.00 25.00 C ATOM 0 H ALA B 14 1.426 -11.887 -15.716 1.00 25.00 H new ATOM 0 HA ALA B 14 0.569 -10.336 -17.916 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.276 -8.831 -16.179 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -0.644 -10.530 -15.798 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.683 -9.696 -14.954 1.00 25.00 H new ATOM 524 N LEU B 15 3.120 -9.173 -16.163 1.00 25.00 N ATOM 525 CA LEU B 15 4.239 -8.241 -16.174 1.00 25.00 C ATOM 526 C LEU B 15 5.174 -8.498 -17.329 1.00 25.00 C ATOM 527 O LEU B 15 5.628 -7.560 -17.986 1.00 25.00 O ATOM 528 CB LEU B 15 4.994 -8.317 -14.842 1.00 25.00 C ATOM 529 CG LEU B 15 4.280 -7.588 -13.698 1.00 25.00 C ATOM 530 CD1 LEU B 15 4.645 -8.169 -12.340 1.00 25.00 C ATOM 531 CD2 LEU B 15 4.629 -6.132 -13.705 1.00 25.00 C ATOM 0 H LEU B 15 3.074 -9.765 -15.333 1.00 25.00 H new ATOM 0 HA LEU B 15 3.837 -7.236 -16.303 1.00 25.00 H new ATOM 0 HB2 LEU B 15 5.129 -9.363 -14.568 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.989 -7.890 -14.971 1.00 25.00 H new ATOM 0 HG LEU B 15 3.210 -7.719 -13.859 1.00 25.00 H new ATOM 0 HD11 LEU B 15 4.118 -7.624 -11.557 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.359 -9.220 -12.305 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.720 -8.080 -12.183 1.00 25.00 H new ATOM 0 HD21 LEU B 15 4.113 -5.630 -12.886 1.00 25.00 H new ATOM 0 HD22 LEU B 15 5.706 -6.015 -13.581 1.00 25.00 H new ATOM 0 HD23 LEU B 15 4.323 -5.689 -14.653 1.00 25.00 H new ATOM 543 N TYR B 16 5.415 -9.759 -17.623 1.00 25.00 N ATOM 544 CA TYR B 16 6.267 -10.139 -18.750 1.00 25.00 C ATOM 545 C TYR B 16 5.669 -9.695 -20.086 1.00 25.00 C ATOM 546 O TYR B 16 6.372 -9.138 -20.923 1.00 25.00 O ATOM 547 CB TYR B 16 6.462 -11.656 -18.761 1.00 25.00 C ATOM 548 CG TYR B 16 7.244 -12.146 -19.945 1.00 25.00 C ATOM 549 CD1 TYR B 16 8.647 -12.010 -19.989 1.00 25.00 C ATOM 550 CD2 TYR B 16 6.596 -12.752 -21.037 1.00 25.00 C ATOM 551 CE1 TYR B 16 9.388 -12.482 -21.111 1.00 25.00 C ATOM 552 CE2 TYR B 16 7.336 -13.224 -22.153 1.00 25.00 C ATOM 553 CZ TYR B 16 8.714 -13.082 -22.182 1.00 25.00 C ATOM 554 OH TYR B 16 9.441 -13.549 -23.256 1.00 25.00 O ATOM 0 H TYR B 16 5.035 -10.547 -17.099 1.00 25.00 H new ATOM 0 HA TYR B 16 7.227 -9.638 -18.625 1.00 25.00 H new ATOM 0 HB2 TYR B 16 6.974 -11.956 -17.847 1.00 25.00 H new ATOM 0 HB3 TYR B 16 5.486 -12.141 -18.753 1.00 25.00 H new ATOM 0 HD1 TYR B 16 9.165 -11.543 -19.164 1.00 25.00 H new ATOM 0 HD2 TYR B 16 5.521 -12.860 -21.026 1.00 25.00 H new ATOM 0 HE1 TYR B 16 10.463 -12.378 -21.135 1.00 25.00 H new ATOM 0 HE2 TYR B 16 6.824 -13.694 -22.980 1.00 25.00 H new ATOM 0 HH TYR B 16 8.833 -13.939 -23.918 1.00 25.00 H new ATOM 564 N LEU B 17 4.377 -9.918 -20.278 1.00 25.00 N ATOM 565 CA LEU B 17 3.735 -9.551 -21.541 1.00 25.00 C ATOM 566 C LEU B 17 3.618 -8.038 -21.697 1.00 25.00 C ATOM 567 O LEU B 17 3.697 -7.535 -22.808 1.00 25.00 O ATOM 568 CB LEU B 17 2.323 -10.150 -21.635 1.00 25.00 C ATOM 569 CG LEU B 17 2.271 -11.668 -21.875 1.00 25.00 C ATOM 570 CD1 LEU B 17 0.835 -12.157 -21.769 1.00 25.00 C ATOM 571 CD2 LEU B 17 2.815 -12.047 -23.248 1.00 25.00 C ATOM 0 H LEU B 17 3.757 -10.344 -19.590 1.00 25.00 H new ATOM 0 HA LEU B 17 4.367 -9.950 -22.335 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.788 -9.926 -20.712 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.787 -9.652 -22.443 1.00 25.00 H new ATOM 0 HG LEU B 17 2.895 -12.138 -21.115 1.00 25.00 H new ATOM 0 HD11 LEU B 17 0.804 -13.233 -21.940 1.00 25.00 H new ATOM 0 HD12 LEU B 17 0.448 -11.936 -20.774 1.00 25.00 H new ATOM 0 HD13 LEU B 17 0.223 -11.653 -22.517 1.00 25.00 H new ATOM 0 HD21 LEU B 17 2.760 -13.128 -23.376 1.00 25.00 H new ATOM 0 HD22 LEU B 17 2.222 -11.559 -24.022 1.00 25.00 H new ATOM 0 HD23 LEU B 17 3.853 -11.725 -23.330 1.00 25.00 H new ATOM 583 N VAL B 18 3.394 -7.310 -20.609 1.00 25.00 N ATOM 584 CA VAL B 18 3.196 -5.861 -20.691 1.00 25.00 C ATOM 585 C VAL B 18 4.521 -5.093 -20.766 1.00 25.00 C ATOM 586 O VAL B 18 4.639 -4.127 -21.526 1.00 25.00 O ATOM 587 CB VAL B 18 2.338 -5.383 -19.471 1.00 25.00 C ATOM 588 CG1 VAL B 18 2.156 -3.861 -19.455 1.00 25.00 C ATOM 589 CG2 VAL B 18 0.947 -6.044 -19.545 1.00 25.00 C ATOM 0 H VAL B 18 3.344 -7.692 -19.665 1.00 25.00 H new ATOM 0 HA VAL B 18 2.664 -5.645 -21.617 1.00 25.00 H new ATOM 0 HB VAL B 18 2.865 -5.671 -18.561 1.00 25.00 H new ATOM 0 HG11 VAL B 18 1.555 -3.576 -18.592 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.131 -3.379 -19.393 1.00 25.00 H new ATOM 0 HG13 VAL B 18 1.652 -3.545 -20.368 1.00 25.00 H new ATOM 0 HG21 VAL B 18 0.343 -5.716 -18.699 1.00 25.00 H new ATOM 0 HG22 VAL B 18 0.456 -5.756 -20.474 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.057 -7.128 -19.514 1.00 25.00 H new ATOM 599 N CYS B 19 5.535 -5.532 -20.033 1.00 25.00 N ATOM 600 CA CYS B 19 6.861 -4.882 -20.102 1.00 25.00 C ATOM 601 C CYS B 19 7.730 -5.455 -21.227 1.00 25.00 C ATOM 602 O CYS B 19 8.845 -5.006 -21.447 1.00 25.00 O ATOM 603 CB CYS B 19 7.615 -5.038 -18.773 1.00 25.00 C ATOM 604 SG CYS B 19 6.718 -4.472 -17.283 1.00 25.00 S ATOM 0 H CYS B 19 5.480 -6.322 -19.390 1.00 25.00 H new ATOM 0 HA CYS B 19 6.676 -3.828 -20.307 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.872 -6.089 -18.643 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.553 -4.487 -18.841 1.00 25.00 H new ATOM 609 N GLY B 20 7.223 -6.467 -21.908 1.00 25.00 N ATOM 610 CA GLY B 20 7.941 -7.069 -23.028 1.00 25.00 C ATOM 611 C GLY B 20 8.930 -8.158 -22.661 1.00 25.00 C ATOM 612 O GLY B 20 8.994 -9.184 -23.319 1.00 25.00 O ATOM 0 H GLY B 20 6.318 -6.892 -21.709 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.211 -7.484 -23.723 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.475 -6.282 -23.560 1.00 25.00 H new ATOM 616 N GLU B 21 9.706 -7.927 -21.621 1.00 25.00 N ATOM 617 CA GLU B 21 10.677 -8.924 -21.159 1.00 25.00 C ATOM 618 C GLU B 21 10.885 -8.872 -19.654 1.00 25.00 C ATOM 619 O GLU B 21 10.953 -9.900 -18.988 1.00 25.00 O ATOM 620 CB GLU B 21 12.043 -8.709 -21.843 1.00 25.00 C ATOM 621 CG GLU B 21 13.052 -9.836 -21.554 1.00 25.00 C ATOM 622 CD GLU B 21 14.471 -9.537 -22.054 1.00 25.00 C ATOM 623 OE1 GLU B 21 14.830 -8.351 -22.195 1.00 25.00 O ATOM 624 OE2 GLU B 21 15.262 -10.502 -22.180 1.00 25.00 O ATOM 0 H GLU B 21 9.691 -7.065 -21.076 1.00 25.00 H new ATOM 0 HA GLU B 21 10.266 -9.898 -21.423 1.00 25.00 H new ATOM 0 HB2 GLU B 21 11.894 -8.631 -22.920 1.00 25.00 H new ATOM 0 HB3 GLU B 21 12.463 -7.760 -21.510 1.00 25.00 H new ATOM 0 HG2 GLU B 21 13.085 -10.015 -20.479 1.00 25.00 H new ATOM 0 HG3 GLU B 21 12.699 -10.756 -22.020 1.00 25.00 H new ATOM 631 N ARG B 22 11.046 -7.669 -19.118 1.00 25.00 N ATOM 632 CA ARG B 22 11.350 -7.510 -17.705 1.00 25.00 C ATOM 633 C ARG B 22 10.832 -6.203 -17.169 1.00 25.00 C ATOM 634 O ARG B 22 10.789 -5.217 -17.869 1.00 25.00 O ATOM 635 CB ARG B 22 12.872 -7.610 -17.493 1.00 25.00 C ATOM 636 CG ARG B 22 13.677 -6.706 -18.446 1.00 25.00 C ATOM 637 CD ARG B 22 15.135 -6.824 -18.190 1.00 25.00 C ATOM 638 NE ARG B 22 15.520 -6.165 -16.936 1.00 25.00 N ATOM 639 CZ ARG B 22 16.593 -6.466 -16.210 1.00 25.00 C ATOM 640 NH1 ARG B 22 17.434 -7.413 -16.563 1.00 25.00 N ATOM 641 NH2 ARG B 22 16.833 -5.792 -15.117 1.00 25.00 N ATOM 0 H ARG B 22 10.971 -6.795 -19.638 1.00 25.00 H new ATOM 0 HA ARG B 22 10.850 -8.308 -17.156 1.00 25.00 H new ATOM 0 HB2 ARG B 22 13.107 -7.342 -16.463 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.185 -8.645 -17.633 1.00 25.00 H new ATOM 0 HG2 ARG B 22 13.463 -6.979 -19.479 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.365 -5.669 -18.319 1.00 25.00 H new ATOM 0 HD2 ARG B 22 15.413 -7.877 -18.148 1.00 25.00 H new ATOM 0 HD3 ARG B 22 15.687 -6.381 -19.019 1.00 25.00 H new ATOM 0 HE ARG B 22 14.917 -5.417 -16.594 1.00 25.00 H new ATOM 0 HH11 ARG B 22 17.274 -7.944 -17.419 1.00 25.00 H new ATOM 0 HH12 ARG B 22 18.247 -7.616 -15.981 1.00 25.00 H new ATOM 0 HH21 ARG B 22 16.201 -5.045 -14.829 1.00 25.00 H new ATOM 0 HH22 ARG B 22 17.652 -6.013 -14.551 1.00 25.00 H new ATOM 655 N GLY B 23 10.430 -6.216 -15.909 1.00 25.00 N ATOM 656 CA GLY B 23 9.887 -5.028 -15.264 1.00 25.00 C ATOM 657 C GLY B 23 9.304 -5.366 -13.913 1.00 25.00 C ATOM 658 O GLY B 23 8.171 -5.046 -13.609 1.00 25.00 O ATOM 0 H GLY B 23 10.469 -7.040 -15.308 1.00 25.00 H new ATOM 0 HA2 GLY B 23 10.672 -4.281 -15.149 1.00 25.00 H new ATOM 0 HA3 GLY B 23 9.117 -4.586 -15.896 1.00 25.00 H new ATOM 662 N PHE B 24 10.083 -6.137 -13.158 1.00 25.00 N ATOM 663 CA PHE B 24 9.637 -6.654 -11.842 1.00 25.00 C ATOM 664 C PHE B 24 10.799 -7.235 -11.041 1.00 25.00 C ATOM 665 O PHE B 24 10.913 -6.985 -9.857 1.00 25.00 O ATOM 666 CB PHE B 24 8.527 -7.728 -12.041 1.00 25.00 C ATOM 667 CG PHE B 24 8.858 -8.764 -13.101 1.00 25.00 C ATOM 668 CD1 PHE B 24 8.534 -8.542 -14.467 1.00 25.00 C ATOM 669 CD2 PHE B 24 9.470 -9.992 -12.742 1.00 25.00 C ATOM 670 CE1 PHE B 24 8.820 -9.531 -15.453 1.00 25.00 C ATOM 671 CE2 PHE B 24 9.754 -10.966 -13.716 1.00 25.00 C ATOM 672 CZ PHE B 24 9.428 -10.732 -15.070 1.00 25.00 C ATOM 0 H PHE B 24 11.025 -6.424 -13.423 1.00 25.00 H new ATOM 0 HA PHE B 24 9.232 -5.817 -11.273 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.352 -8.236 -11.093 1.00 25.00 H new ATOM 0 HB3 PHE B 24 7.597 -7.229 -12.312 1.00 25.00 H new ATOM 0 HD1 PHE B 24 8.066 -7.614 -14.761 1.00 25.00 H new ATOM 0 HD2 PHE B 24 9.721 -10.181 -11.709 1.00 25.00 H new ATOM 0 HE1 PHE B 24 8.569 -9.355 -16.489 1.00 25.00 H new ATOM 0 HE2 PHE B 24 10.223 -11.895 -13.428 1.00 25.00 H new ATOM 0 HZ PHE B 24 9.649 -11.483 -15.814 1.00 25.00 H new ATOM 682 N PHE B 25 11.656 -7.985 -11.744 1.00 25.00 N ATOM 683 CA PHE B 25 12.857 -8.602 -11.174 1.00 25.00 C ATOM 684 C PHE B 25 12.590 -9.375 -9.869 1.00 25.00 C ATOM 685 O PHE B 25 13.150 -9.080 -8.816 1.00 25.00 O ATOM 686 CB PHE B 25 13.956 -7.556 -10.966 1.00 25.00 C ATOM 687 CG PHE B 25 15.359 -8.124 -10.983 1.00 25.00 C ATOM 688 CD1 PHE B 25 16.053 -8.276 -12.201 1.00 25.00 C ATOM 689 CD2 PHE B 25 15.995 -8.490 -9.787 1.00 25.00 C ATOM 690 CE1 PHE B 25 17.373 -8.800 -12.225 1.00 25.00 C ATOM 691 CE2 PHE B 25 17.318 -9.006 -9.797 1.00 25.00 C ATOM 692 CZ PHE B 25 18.005 -9.165 -11.018 1.00 25.00 C ATOM 0 H PHE B 25 11.532 -8.182 -12.737 1.00 25.00 H new ATOM 0 HA PHE B 25 13.194 -9.340 -11.902 1.00 25.00 H new ATOM 0 HB2 PHE B 25 13.873 -6.797 -11.744 1.00 25.00 H new ATOM 0 HB3 PHE B 25 13.790 -7.054 -10.013 1.00 25.00 H new ATOM 0 HD1 PHE B 25 15.575 -7.991 -13.127 1.00 25.00 H new ATOM 0 HD2 PHE B 25 15.473 -8.378 -8.848 1.00 25.00 H new ATOM 0 HE1 PHE B 25 17.891 -8.919 -13.165 1.00 25.00 H new ATOM 0 HE2 PHE B 25 17.798 -9.277 -8.868 1.00 25.00 H new ATOM 0 HZ PHE B 25 19.009 -9.564 -11.029 1.00 25.00 H new