USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 338 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= -0.244 USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= -1.37 F(o=-2.2,f=-1.6) USER MOD Set 2.1: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 18 ASN :FLIP amide:sc= 0.275 F(o=-0.5,f=0.27) USER MOD Single : A 1 GLY N :NH3+ -139:sc= 0.869 (180deg=0.0937) USER MOD Single : A 5 GLN : amide:sc= 0.0508 X(o=0.051,f=-0.34) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.283 USER MOD Single : A 9 SER OG : rot 180:sc= 0.279 USER MOD Single : A 19 TYR OH : rot -3:sc= -0.3 USER MOD Single : A 21 ASN : amide:sc= -0.111 K(o=-0.11,f=-1.4) USER MOD Single : B 1 PHE N :NH3+ 128:sc= -0.16 (180deg=-0.735!) USER MOD Single : B 3 ASN : amide:sc= -0.929 X(o=-0.93,f=-0.7) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.509 X(o=-0.51,f=-0.81) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.608 4.406 8.614 1.00 0.00 N ATOM 2 CA GLY A 1 -7.503 3.453 8.294 1.00 0.00 C ATOM 3 C GLY A 1 -6.827 3.865 6.989 1.00 0.00 C ATOM 4 O GLY A 1 -7.224 4.839 6.377 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.604 4.613 9.633 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.471 5.288 8.081 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.520 3.981 8.351 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.774 3.442 9.104 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.897 2.441 8.206 1.00 0.00 H new ATOM 10 N ILE A 2 -5.830 3.116 6.589 1.00 0.00 N ATOM 11 CA ILE A 2 -5.111 3.443 5.320 1.00 0.00 C ATOM 12 C ILE A 2 -5.636 2.407 4.305 1.00 0.00 C ATOM 13 O ILE A 2 -6.003 2.718 3.193 1.00 0.00 O ATOM 14 CB ILE A 2 -3.554 3.302 5.537 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.112 3.952 6.890 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.896 4.164 4.420 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.619 3.692 7.191 1.00 0.00 C ATOM 0 H ILE A 2 -5.484 2.295 7.085 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.283 4.464 4.978 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.274 2.249 5.527 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.294 5.026 6.854 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.721 3.553 7.701 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.811 4.111 4.511 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.197 3.785 3.443 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.219 5.200 4.522 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.352 4.160 8.139 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.442 2.618 7.254 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.008 4.114 6.393 1.00 0.00 H new ATOM 29 N VAL A 3 -5.646 1.181 4.750 1.00 0.00 N ATOM 30 CA VAL A 3 -6.123 0.014 3.936 1.00 0.00 C ATOM 31 C VAL A 3 -7.520 0.219 3.330 1.00 0.00 C ATOM 32 O VAL A 3 -7.797 -0.305 2.268 1.00 0.00 O ATOM 33 CB VAL A 3 -6.077 -1.238 4.860 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.943 -1.037 6.132 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.580 -2.490 4.112 1.00 0.00 C ATOM 0 H VAL A 3 -5.330 0.925 5.685 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.469 -0.110 3.073 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.037 -1.377 5.155 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.888 -1.930 6.754 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.571 -0.180 6.694 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.979 -0.860 5.843 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.539 -3.352 4.777 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.608 -2.331 3.787 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.949 -2.672 3.242 1.00 0.00 H new ATOM 45 N GLU A 4 -8.356 0.971 4.001 1.00 0.00 N ATOM 46 CA GLU A 4 -9.736 1.205 3.468 1.00 0.00 C ATOM 47 C GLU A 4 -9.816 2.291 2.402 1.00 0.00 C ATOM 48 O GLU A 4 -10.881 2.628 1.925 1.00 0.00 O ATOM 49 CB GLU A 4 -10.663 1.580 4.625 1.00 0.00 C ATOM 50 CG GLU A 4 -10.190 2.919 5.244 1.00 0.00 C ATOM 51 CD GLU A 4 -11.144 3.305 6.384 1.00 0.00 C ATOM 52 OE1 GLU A 4 -12.118 3.980 6.082 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.851 2.897 7.495 1.00 0.00 O ATOM 0 H GLU A 4 -8.147 1.430 4.887 1.00 0.00 H new ATOM 0 HA GLU A 4 -10.041 0.275 2.989 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.689 1.673 4.269 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.657 0.794 5.380 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.172 2.821 5.621 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.175 3.701 4.485 1.00 0.00 H new ATOM 60 N GLN A 5 -8.675 2.806 2.057 1.00 0.00 N ATOM 61 CA GLN A 5 -8.605 3.864 1.024 1.00 0.00 C ATOM 62 C GLN A 5 -8.133 2.983 -0.136 1.00 0.00 C ATOM 63 O GLN A 5 -8.728 2.986 -1.194 1.00 0.00 O ATOM 64 CB GLN A 5 -7.589 4.911 1.536 1.00 0.00 C ATOM 65 CG GLN A 5 -7.344 6.038 0.530 1.00 0.00 C ATOM 66 CD GLN A 5 -8.630 6.833 0.248 1.00 0.00 C ATOM 67 OE1 GLN A 5 -9.129 7.546 1.097 1.00 0.00 O ATOM 68 NE2 GLN A 5 -9.204 6.739 -0.921 1.00 0.00 N ATOM 0 H GLN A 5 -7.776 2.534 2.454 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.485 4.452 0.764 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.953 5.337 2.471 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.644 4.416 1.758 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.577 6.710 0.915 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.963 5.619 -0.401 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.797 6.145 -1.643 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.060 7.260 -1.112 1.00 0.00 H new ATOM 77 N CYS A 6 -7.080 2.246 0.116 1.00 0.00 N ATOM 78 CA CYS A 6 -6.518 1.330 -0.915 1.00 0.00 C ATOM 79 C CYS A 6 -7.372 0.087 -1.191 1.00 0.00 C ATOM 80 O CYS A 6 -7.032 -0.559 -2.156 1.00 0.00 O ATOM 81 CB CYS A 6 -5.093 0.832 -0.498 1.00 0.00 C ATOM 82 SG CYS A 6 -3.846 2.104 -0.229 1.00 0.00 S ATOM 0 H CYS A 6 -6.581 2.243 1.006 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.489 1.930 -1.825 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.189 0.249 0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.729 0.154 -1.270 1.00 0.00 H new ATOM 87 N CYS A 7 -8.411 -0.280 -0.458 1.00 0.00 N ATOM 88 CA CYS A 7 -9.147 -1.530 -0.848 1.00 0.00 C ATOM 89 C CYS A 7 -10.619 -1.241 -0.953 1.00 0.00 C ATOM 90 O CYS A 7 -11.312 -1.802 -1.780 1.00 0.00 O ATOM 91 CB CYS A 7 -8.963 -2.634 0.179 1.00 0.00 C ATOM 92 SG CYS A 7 -9.436 -4.269 -0.427 1.00 0.00 S ATOM 0 H CYS A 7 -8.767 0.213 0.361 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.741 -1.859 -1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.919 -2.659 0.491 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.554 -2.398 1.064 1.00 0.00 H new ATOM 97 N THR A 8 -11.033 -0.350 -0.088 1.00 0.00 N ATOM 98 CA THR A 8 -12.463 0.047 -0.060 1.00 0.00 C ATOM 99 C THR A 8 -12.503 1.297 -0.960 1.00 0.00 C ATOM 100 O THR A 8 -12.957 2.361 -0.586 1.00 0.00 O ATOM 101 CB THR A 8 -12.854 0.354 1.410 1.00 0.00 C ATOM 102 OG1 THR A 8 -12.148 -0.571 2.226 1.00 0.00 O ATOM 103 CG2 THR A 8 -14.275 -0.078 1.676 1.00 0.00 C ATOM 0 H THR A 8 -10.439 0.116 0.597 1.00 0.00 H new ATOM 0 HA THR A 8 -13.163 -0.711 -0.412 1.00 0.00 H new ATOM 0 HB THR A 8 -12.674 1.413 1.594 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.366 -0.410 3.168 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.535 0.144 2.711 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.949 0.459 1.009 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.369 -1.150 1.500 1.00 0.00 H new ATOM 111 N SER A 9 -11.993 1.027 -2.141 1.00 0.00 N ATOM 112 CA SER A 9 -11.812 1.928 -3.321 1.00 0.00 C ATOM 113 C SER A 9 -10.275 1.835 -3.470 1.00 0.00 C ATOM 114 O SER A 9 -9.697 0.851 -3.043 1.00 0.00 O ATOM 115 CB SER A 9 -12.246 3.399 -3.019 1.00 0.00 C ATOM 116 OG SER A 9 -11.996 4.108 -4.230 1.00 0.00 O ATOM 0 H SER A 9 -11.653 0.088 -2.348 1.00 0.00 H new ATOM 0 HA SER A 9 -12.400 1.653 -4.197 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.298 3.452 -2.740 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.675 3.818 -2.190 1.00 0.00 H new ATOM 0 HG SER A 9 -12.248 5.048 -4.117 1.00 0.00 H new ATOM 122 N ILE A 10 -9.624 2.804 -4.055 1.00 0.00 N ATOM 123 CA ILE A 10 -8.139 2.726 -4.197 1.00 0.00 C ATOM 124 C ILE A 10 -7.576 3.982 -3.497 1.00 0.00 C ATOM 125 O ILE A 10 -8.284 4.932 -3.220 1.00 0.00 O ATOM 126 CB ILE A 10 -7.753 2.728 -5.715 1.00 0.00 C ATOM 127 CG1 ILE A 10 -8.740 1.921 -6.616 1.00 0.00 C ATOM 128 CG2 ILE A 10 -6.321 2.194 -5.892 1.00 0.00 C ATOM 129 CD1 ILE A 10 -8.743 0.443 -6.287 1.00 0.00 C ATOM 0 H ILE A 10 -10.054 3.645 -4.440 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.736 1.815 -3.755 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.815 3.764 -6.047 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.747 2.320 -6.495 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.467 2.057 -7.662 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.059 2.198 -6.950 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.625 2.829 -5.344 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.262 1.176 -5.508 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.445 -0.074 -6.941 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.743 0.035 -6.434 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.043 0.302 -5.249 1.00 0.00 H new ATOM 141 N CYS A 11 -6.303 3.936 -3.222 1.00 0.00 N ATOM 142 CA CYS A 11 -5.602 5.086 -2.554 1.00 0.00 C ATOM 143 C CYS A 11 -4.683 5.634 -3.661 1.00 0.00 C ATOM 144 O CYS A 11 -4.645 5.085 -4.749 1.00 0.00 O ATOM 145 CB CYS A 11 -4.640 4.685 -1.365 1.00 0.00 C ATOM 146 SG CYS A 11 -4.983 3.734 0.121 1.00 0.00 S ATOM 0 H CYS A 11 -5.702 3.139 -3.433 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.352 5.758 -2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.815 4.158 -1.844 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.244 5.633 -1.000 1.00 0.00 H new ATOM 151 N SER A 12 -3.958 6.692 -3.380 1.00 0.00 N ATOM 152 CA SER A 12 -3.048 7.244 -4.435 1.00 0.00 C ATOM 153 C SER A 12 -1.678 6.608 -4.158 1.00 0.00 C ATOM 154 O SER A 12 -1.545 5.859 -3.209 1.00 0.00 O ATOM 155 CB SER A 12 -2.967 8.778 -4.312 1.00 0.00 C ATOM 156 OG SER A 12 -2.313 9.051 -3.083 1.00 0.00 O ATOM 0 H SER A 12 -3.955 7.187 -2.488 1.00 0.00 H new ATOM 0 HA SER A 12 -3.401 7.022 -5.442 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.414 9.205 -5.149 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.963 9.221 -4.328 1.00 0.00 H new ATOM 0 HG SER A 12 -2.237 10.020 -2.961 1.00 0.00 H new ATOM 162 N LEU A 13 -0.692 6.913 -4.965 1.00 0.00 N ATOM 163 CA LEU A 13 0.636 6.286 -4.694 1.00 0.00 C ATOM 164 C LEU A 13 1.304 6.894 -3.455 1.00 0.00 C ATOM 165 O LEU A 13 2.064 6.217 -2.791 1.00 0.00 O ATOM 166 CB LEU A 13 1.581 6.458 -5.919 1.00 0.00 C ATOM 167 CG LEU A 13 2.861 5.571 -5.698 1.00 0.00 C ATOM 168 CD1 LEU A 13 2.504 4.065 -5.822 1.00 0.00 C ATOM 169 CD2 LEU A 13 3.952 5.920 -6.717 1.00 0.00 C ATOM 0 H LEU A 13 -0.743 7.542 -5.767 1.00 0.00 H new ATOM 0 HA LEU A 13 0.460 5.226 -4.511 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.070 6.162 -6.835 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.862 7.505 -6.035 1.00 0.00 H new ATOM 0 HG LEU A 13 3.237 5.773 -4.695 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.400 3.465 -5.667 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.758 3.805 -5.071 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.102 3.867 -6.816 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.826 5.293 -6.543 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.577 5.747 -7.726 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.230 6.968 -6.608 1.00 0.00 H new ATOM 181 N TYR A 14 1.008 8.133 -3.168 1.00 0.00 N ATOM 182 CA TYR A 14 1.621 8.806 -1.974 1.00 0.00 C ATOM 183 C TYR A 14 0.955 8.164 -0.774 1.00 0.00 C ATOM 184 O TYR A 14 1.619 7.760 0.154 1.00 0.00 O ATOM 185 CB TYR A 14 1.315 10.302 -1.946 1.00 0.00 C ATOM 186 CG TYR A 14 2.182 10.929 -0.830 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.564 10.951 -0.920 1.00 0.00 C ATOM 188 CD2 TYR A 14 1.584 11.461 0.295 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.326 11.492 0.099 1.00 0.00 C ATOM 190 CE2 TYR A 14 2.345 12.000 1.308 1.00 0.00 C ATOM 191 CZ TYR A 14 3.721 12.018 1.219 1.00 0.00 C ATOM 192 OH TYR A 14 4.498 12.548 2.227 1.00 0.00 O ATOM 0 H TYR A 14 0.367 8.714 -3.708 1.00 0.00 H new ATOM 0 HA TYR A 14 2.705 8.695 -1.990 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.541 10.758 -2.910 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.256 10.474 -1.752 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.050 10.542 -1.793 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.507 11.454 0.381 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.403 11.502 0.016 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.860 12.412 2.180 1.00 0.00 H new ATOM 0 HH TYR A 14 3.920 12.879 2.946 1.00 0.00 H new ATOM 202 N GLN A 15 -0.350 8.100 -0.825 1.00 0.00 N ATOM 203 CA GLN A 15 -1.113 7.473 0.308 1.00 0.00 C ATOM 204 C GLN A 15 -0.598 6.042 0.530 1.00 0.00 C ATOM 205 O GLN A 15 -0.634 5.536 1.635 1.00 0.00 O ATOM 206 CB GLN A 15 -2.610 7.415 -0.015 1.00 0.00 C ATOM 207 CG GLN A 15 -3.188 8.846 -0.019 1.00 0.00 C ATOM 208 CD GLN A 15 -4.701 8.773 -0.221 1.00 0.00 C ATOM 209 OE1 GLN A 15 -5.139 8.737 -1.448 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 -5.483 8.742 0.710 1.00 0.00 N flip ATOM 0 H GLN A 15 -0.922 8.450 -1.594 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.966 8.076 1.204 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.766 6.945 -0.986 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.129 6.803 0.723 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.958 9.347 0.921 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.730 9.434 -0.814 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.136 8.770 1.669 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.486 8.688 0.532 1.00 0.00 H new ATOM 219 N LEU A 16 -0.134 5.456 -0.551 1.00 0.00 N ATOM 220 CA LEU A 16 0.419 4.062 -0.542 1.00 0.00 C ATOM 221 C LEU A 16 1.892 4.083 -0.088 1.00 0.00 C ATOM 222 O LEU A 16 2.422 3.122 0.442 1.00 0.00 O ATOM 223 CB LEU A 16 0.271 3.473 -1.977 1.00 0.00 C ATOM 224 CG LEU A 16 0.888 2.047 -2.116 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.414 1.066 -1.010 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.426 1.467 -3.462 1.00 0.00 C ATOM 0 H LEU A 16 -0.116 5.902 -1.468 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.128 3.434 0.161 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.786 3.433 -2.240 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.752 4.142 -2.690 1.00 0.00 H new ATOM 0 HG LEU A 16 1.970 2.150 -2.036 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.879 0.092 -1.164 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.700 1.454 -0.032 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.670 0.962 -1.056 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.842 0.468 -3.589 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.662 1.412 -3.480 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.770 2.109 -4.272 1.00 0.00 H new ATOM 238 N GLU A 17 2.497 5.209 -0.319 1.00 0.00 N ATOM 239 CA GLU A 17 3.923 5.433 0.047 1.00 0.00 C ATOM 240 C GLU A 17 3.996 5.507 1.581 1.00 0.00 C ATOM 241 O GLU A 17 4.819 4.880 2.218 1.00 0.00 O ATOM 242 CB GLU A 17 4.381 6.767 -0.544 1.00 0.00 C ATOM 243 CG GLU A 17 5.905 6.887 -0.599 1.00 0.00 C ATOM 244 CD GLU A 17 6.592 6.569 0.733 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.315 7.289 1.680 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.357 5.622 0.721 1.00 0.00 O ATOM 0 H GLU A 17 2.049 6.011 -0.761 1.00 0.00 H new ATOM 0 HA GLU A 17 4.558 4.632 -0.333 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.974 6.875 -1.549 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.976 7.584 0.053 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.287 6.213 -1.366 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.171 7.899 -0.903 1.00 0.00 H new ATOM 253 N ASN A 18 3.084 6.295 2.087 1.00 0.00 N ATOM 254 CA ASN A 18 2.947 6.554 3.545 1.00 0.00 C ATOM 255 C ASN A 18 2.502 5.363 4.427 1.00 0.00 C ATOM 256 O ASN A 18 1.905 5.544 5.472 1.00 0.00 O ATOM 257 CB ASN A 18 1.971 7.739 3.700 1.00 0.00 C ATOM 258 CG ASN A 18 2.613 9.086 3.292 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.781 9.167 2.709 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 2.029 10.130 3.507 1.00 0.00 N flip ATOM 0 H ASN A 18 2.398 6.791 1.518 1.00 0.00 H new ATOM 0 HA ASN A 18 3.948 6.767 3.920 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.087 7.561 3.088 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.636 7.798 4.736 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.115 10.119 3.960 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.453 11.017 3.235 1.00 0.00 H new ATOM 267 N TYR A 19 2.811 4.176 3.973 1.00 0.00 N ATOM 268 CA TYR A 19 2.446 2.940 4.756 1.00 0.00 C ATOM 269 C TYR A 19 3.795 2.450 5.304 1.00 0.00 C ATOM 270 O TYR A 19 3.823 1.930 6.399 1.00 0.00 O ATOM 271 CB TYR A 19 1.901 1.751 3.930 1.00 0.00 C ATOM 272 CG TYR A 19 0.392 1.759 3.580 1.00 0.00 C ATOM 273 CD1 TYR A 19 -0.045 2.468 2.487 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.553 1.028 4.306 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.376 2.447 2.114 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.878 1.018 3.924 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.291 1.720 2.831 1.00 0.00 C ATOM 278 OH TYR A 19 -3.614 1.672 2.461 1.00 0.00 O ATOM 0 H TYR A 19 3.300 4.001 3.095 1.00 0.00 H new ATOM 0 HA TYR A 19 1.664 3.213 5.465 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.463 1.703 2.997 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.115 0.834 4.478 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.661 3.049 1.912 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.242 0.466 5.174 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.698 3.009 1.250 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.595 0.449 4.496 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.758 2.252 1.684 1.00 0.00 H new ATOM 288 N CYS A 20 4.833 2.628 4.511 1.00 0.00 N ATOM 289 CA CYS A 20 6.256 2.260 4.782 1.00 0.00 C ATOM 290 C CYS A 20 6.751 2.161 6.232 1.00 0.00 C ATOM 291 O CYS A 20 6.093 2.523 7.191 1.00 0.00 O ATOM 292 CB CYS A 20 7.163 3.266 4.016 1.00 0.00 C ATOM 293 SG CYS A 20 7.422 3.068 2.236 1.00 0.00 S ATOM 0 H CYS A 20 4.724 3.060 3.594 1.00 0.00 H new ATOM 0 HA CYS A 20 6.314 1.225 4.444 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.751 4.262 4.176 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.144 3.247 4.491 1.00 0.00 H new ATOM 298 N ASN A 21 7.952 1.656 6.304 1.00 0.00 N ATOM 299 CA ASN A 21 8.642 1.470 7.622 1.00 0.00 C ATOM 300 C ASN A 21 10.021 2.133 7.537 1.00 0.00 C ATOM 301 O ASN A 21 10.217 3.284 7.876 1.00 0.00 O ATOM 302 CB ASN A 21 8.766 -0.052 7.897 1.00 0.00 C ATOM 303 CG ASN A 21 9.362 -0.358 9.283 1.00 0.00 C ATOM 304 OD1 ASN A 21 10.453 0.053 9.624 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.665 -1.090 10.110 1.00 0.00 N ATOM 0 H ASN A 21 8.497 1.358 5.495 1.00 0.00 H new ATOM 0 HA ASN A 21 8.082 1.927 8.438 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.781 -0.513 7.820 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.392 -0.506 7.129 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.038 -1.312 11.033 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.748 -1.440 9.833 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 4.512 0.446 -10.237 1.00 0.00 N ATOM 314 CA PHE B 1 3.192 -0.121 -10.633 1.00 0.00 C ATOM 315 C PHE B 1 2.061 0.882 -10.289 1.00 0.00 C ATOM 316 O PHE B 1 2.314 2.057 -10.103 1.00 0.00 O ATOM 317 CB PHE B 1 2.991 -1.500 -9.903 1.00 0.00 C ATOM 318 CG PHE B 1 2.625 -1.379 -8.409 1.00 0.00 C ATOM 319 CD1 PHE B 1 3.368 -0.632 -7.506 1.00 0.00 C ATOM 320 CD2 PHE B 1 1.499 -2.042 -7.964 1.00 0.00 C ATOM 321 CE1 PHE B 1 2.978 -0.556 -6.184 1.00 0.00 C ATOM 322 CE2 PHE B 1 1.114 -1.964 -6.649 1.00 0.00 C ATOM 323 CZ PHE B 1 1.849 -1.223 -5.761 1.00 0.00 C ATOM 0 H1 PHE B 1 5.022 -0.241 -9.646 1.00 0.00 H new ATOM 0 H2 PHE B 1 5.071 0.652 -11.089 1.00 0.00 H new ATOM 0 H3 PHE B 1 4.365 1.324 -9.698 1.00 0.00 H new ATOM 0 HA PHE B 1 3.160 -0.292 -11.709 1.00 0.00 H new ATOM 0 HB2 PHE B 1 2.206 -2.057 -10.414 1.00 0.00 H new ATOM 0 HB3 PHE B 1 3.907 -2.084 -9.995 1.00 0.00 H new ATOM 0 HD1 PHE B 1 4.253 -0.109 -7.838 1.00 0.00 H new ATOM 0 HD2 PHE B 1 0.915 -2.628 -8.658 1.00 0.00 H new ATOM 0 HE1 PHE B 1 3.557 0.026 -5.482 1.00 0.00 H new ATOM 0 HE2 PHE B 1 0.231 -2.487 -6.314 1.00 0.00 H new ATOM 0 HZ PHE B 1 1.543 -1.162 -4.727 1.00 0.00 H new ATOM 335 N VAL B 2 0.854 0.386 -10.221 1.00 0.00 N ATOM 336 CA VAL B 2 -0.374 1.190 -9.905 1.00 0.00 C ATOM 337 C VAL B 2 -0.972 0.751 -8.565 1.00 0.00 C ATOM 338 O VAL B 2 -0.378 -0.008 -7.830 1.00 0.00 O ATOM 339 CB VAL B 2 -1.418 0.978 -11.033 1.00 0.00 C ATOM 340 CG1 VAL B 2 -0.929 1.649 -12.316 1.00 0.00 C ATOM 341 CG2 VAL B 2 -1.584 -0.542 -11.311 1.00 0.00 C ATOM 0 H VAL B 2 0.656 -0.602 -10.381 1.00 0.00 H new ATOM 0 HA VAL B 2 -0.104 2.244 -9.836 1.00 0.00 H new ATOM 0 HB VAL B 2 -2.369 1.410 -10.720 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -1.663 1.499 -13.108 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -0.797 2.717 -12.141 1.00 0.00 H new ATOM 0 HG13 VAL B 2 0.023 1.210 -12.616 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -2.318 -0.689 -12.104 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -0.627 -0.962 -11.620 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -1.924 -1.043 -10.404 1.00 0.00 H new ATOM 351 N ASN B 3 -2.144 1.254 -8.284 1.00 0.00 N ATOM 352 CA ASN B 3 -2.846 0.900 -7.009 1.00 0.00 C ATOM 353 C ASN B 3 -4.035 -0.002 -7.443 1.00 0.00 C ATOM 354 O ASN B 3 -4.402 -0.019 -8.602 1.00 0.00 O ATOM 355 CB ASN B 3 -3.302 2.214 -6.326 1.00 0.00 C ATOM 356 CG ASN B 3 -2.101 3.116 -6.016 1.00 0.00 C ATOM 357 OD1 ASN B 3 -1.473 3.668 -6.897 1.00 0.00 O ATOM 358 ND2 ASN B 3 -1.741 3.295 -4.773 1.00 0.00 N ATOM 0 H ASN B 3 -2.652 1.901 -8.887 1.00 0.00 H new ATOM 0 HA ASN B 3 -2.226 0.371 -6.285 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -4.001 2.742 -6.975 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -3.836 1.983 -5.404 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -0.943 3.891 -4.554 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -2.258 2.839 -4.022 1.00 0.00 H new ATOM 365 N GLN B 4 -4.606 -0.723 -6.510 1.00 0.00 N ATOM 366 CA GLN B 4 -5.752 -1.652 -6.793 1.00 0.00 C ATOM 367 C GLN B 4 -6.533 -1.831 -5.478 1.00 0.00 C ATOM 368 O GLN B 4 -6.153 -1.242 -4.486 1.00 0.00 O ATOM 369 CB GLN B 4 -5.102 -2.985 -7.320 1.00 0.00 C ATOM 370 CG GLN B 4 -6.123 -4.127 -7.534 1.00 0.00 C ATOM 371 CD GLN B 4 -5.358 -5.385 -7.937 1.00 0.00 C ATOM 372 OE1 GLN B 4 -4.968 -5.565 -9.073 1.00 0.00 O ATOM 373 NE2 GLN B 4 -5.120 -6.283 -7.020 1.00 0.00 N ATOM 0 H GLN B 4 -4.318 -0.707 -5.532 1.00 0.00 H new ATOM 0 HA GLN B 4 -6.458 -1.288 -7.540 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -4.592 -2.783 -8.262 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -4.343 -3.315 -6.611 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -6.691 -4.304 -6.621 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -6.841 -3.855 -8.308 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -5.446 -6.135 -6.065 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -4.608 -7.132 -7.259 1.00 0.00 H new ATOM 382 N HIS B 5 -7.585 -2.616 -5.503 1.00 0.00 N ATOM 383 CA HIS B 5 -8.396 -2.855 -4.270 1.00 0.00 C ATOM 384 C HIS B 5 -7.547 -3.852 -3.457 1.00 0.00 C ATOM 385 O HIS B 5 -7.684 -5.060 -3.537 1.00 0.00 O ATOM 386 CB HIS B 5 -9.756 -3.487 -4.622 1.00 0.00 C ATOM 387 CG HIS B 5 -10.630 -2.512 -5.417 1.00 0.00 C ATOM 388 ND1 HIS B 5 -11.069 -1.384 -4.971 1.00 0.00 N ATOM 389 CD2 HIS B 5 -11.135 -2.597 -6.703 1.00 0.00 C ATOM 390 CE1 HIS B 5 -11.784 -0.803 -5.884 1.00 0.00 C ATOM 391 NE2 HIS B 5 -11.847 -1.523 -6.977 1.00 0.00 N ATOM 0 H HIS B 5 -7.918 -3.105 -6.334 1.00 0.00 H new ATOM 0 HA HIS B 5 -8.612 -1.933 -3.730 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -9.598 -4.395 -5.203 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -10.272 -3.779 -3.707 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -10.970 -3.421 -7.381 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -12.267 0.155 -5.759 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -12.337 -1.302 -7.844 1.00 0.00 H new ATOM 399 N LEU B 6 -6.681 -3.256 -2.689 1.00 0.00 N ATOM 400 CA LEU B 6 -5.724 -3.973 -1.802 1.00 0.00 C ATOM 401 C LEU B 6 -6.072 -4.006 -0.301 1.00 0.00 C ATOM 402 O LEU B 6 -5.689 -3.118 0.436 1.00 0.00 O ATOM 403 CB LEU B 6 -4.335 -3.332 -1.889 1.00 0.00 C ATOM 404 CG LEU B 6 -3.724 -3.285 -3.300 1.00 0.00 C ATOM 405 CD1 LEU B 6 -2.648 -2.205 -3.239 1.00 0.00 C ATOM 406 CD2 LEU B 6 -3.019 -4.606 -3.640 1.00 0.00 C ATOM 0 H LEU B 6 -6.595 -2.241 -2.639 1.00 0.00 H new ATOM 0 HA LEU B 6 -5.768 -4.996 -2.176 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.397 -2.315 -1.503 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -3.657 -3.881 -1.235 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.499 -3.100 -4.044 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -2.167 -2.115 -4.213 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.104 -1.252 -2.970 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -1.903 -2.475 -2.491 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -2.596 -4.545 -4.643 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -2.221 -4.788 -2.920 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.739 -5.424 -3.599 1.00 0.00 H new ATOM 418 N CYS B 7 -6.793 -5.006 0.131 1.00 0.00 N ATOM 419 CA CYS B 7 -7.126 -5.076 1.586 1.00 0.00 C ATOM 420 C CYS B 7 -5.856 -5.670 2.223 1.00 0.00 C ATOM 421 O CYS B 7 -5.013 -6.165 1.512 1.00 0.00 O ATOM 422 CB CYS B 7 -8.340 -5.989 1.768 1.00 0.00 C ATOM 423 SG CYS B 7 -9.928 -5.308 1.232 1.00 0.00 S ATOM 0 H CYS B 7 -7.160 -5.763 -0.445 1.00 0.00 H new ATOM 0 HA CYS B 7 -7.386 -4.119 2.037 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -8.160 -6.914 1.220 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -8.417 -6.253 2.823 1.00 0.00 H new ATOM 428 N GLY B 8 -5.727 -5.602 3.517 1.00 0.00 N ATOM 429 CA GLY B 8 -4.529 -6.146 4.250 1.00 0.00 C ATOM 430 C GLY B 8 -3.507 -7.065 3.548 1.00 0.00 C ATOM 431 O GLY B 8 -2.400 -6.642 3.264 1.00 0.00 O ATOM 0 H GLY B 8 -6.425 -5.177 4.127 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.975 -5.289 4.633 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.907 -6.693 5.114 1.00 0.00 H new ATOM 435 N SER B 9 -3.898 -8.285 3.267 1.00 0.00 N ATOM 436 CA SER B 9 -2.953 -9.241 2.599 1.00 0.00 C ATOM 437 C SER B 9 -2.657 -9.076 1.112 1.00 0.00 C ATOM 438 O SER B 9 -1.842 -9.812 0.581 1.00 0.00 O ATOM 439 CB SER B 9 -3.491 -10.666 2.832 1.00 0.00 C ATOM 440 OG SER B 9 -4.750 -10.660 2.177 1.00 0.00 O ATOM 0 H SER B 9 -4.825 -8.660 3.469 1.00 0.00 H new ATOM 0 HA SER B 9 -1.992 -9.021 3.063 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.825 -11.420 2.412 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.593 -10.887 3.894 1.00 0.00 H new ATOM 0 HG SER B 9 -5.172 -11.539 2.272 1.00 0.00 H new ATOM 446 N HIS B 10 -3.295 -8.136 0.480 1.00 0.00 N ATOM 447 CA HIS B 10 -3.038 -7.915 -0.974 1.00 0.00 C ATOM 448 C HIS B 10 -2.102 -6.748 -0.914 1.00 0.00 C ATOM 449 O HIS B 10 -1.129 -6.731 -1.633 1.00 0.00 O ATOM 450 CB HIS B 10 -4.180 -7.423 -1.755 1.00 0.00 C ATOM 451 CG HIS B 10 -5.242 -8.508 -1.953 1.00 0.00 C ATOM 452 ND1 HIS B 10 -5.157 -9.511 -2.761 1.00 0.00 N ATOM 453 CD2 HIS B 10 -6.479 -8.676 -1.347 1.00 0.00 C ATOM 454 CE1 HIS B 10 -6.222 -10.238 -2.678 1.00 0.00 C ATOM 455 NE2 HIS B 10 -7.075 -9.758 -1.810 1.00 0.00 N ATOM 0 H HIS B 10 -3.982 -7.511 0.902 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.724 -8.849 -1.440 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -4.625 -6.567 -1.248 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -3.832 -7.073 -2.727 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -6.895 -8.014 -0.602 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -6.388 -11.135 -3.256 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -7.988 -10.133 -1.552 1.00 0.00 H new ATOM 463 N LEU B 11 -2.451 -5.794 -0.067 1.00 0.00 N ATOM 464 CA LEU B 11 -1.599 -4.574 0.120 1.00 0.00 C ATOM 465 C LEU B 11 -0.226 -5.116 0.144 1.00 0.00 C ATOM 466 O LEU B 11 0.518 -4.785 -0.727 1.00 0.00 O ATOM 467 CB LEU B 11 -1.856 -3.886 1.445 1.00 0.00 C ATOM 468 CG LEU B 11 -2.677 -2.661 1.236 1.00 0.00 C ATOM 469 CD1 LEU B 11 -3.169 -2.196 2.614 1.00 0.00 C ATOM 470 CD2 LEU B 11 -1.796 -1.556 0.592 1.00 0.00 C ATOM 0 H LEU B 11 -3.296 -5.814 0.504 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.794 -3.836 -0.658 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.371 -4.567 2.123 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.909 -3.622 1.916 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.521 -2.864 0.577 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.776 -1.298 2.500 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.769 -2.983 3.071 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.312 -1.976 3.251 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.394 -0.658 0.438 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.960 -1.326 1.253 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.415 -1.907 -0.367 1.00 0.00 H new ATOM 482 N VAL B 12 0.011 -5.927 1.130 1.00 0.00 N ATOM 483 CA VAL B 12 1.310 -6.609 1.364 1.00 0.00 C ATOM 484 C VAL B 12 2.157 -7.004 0.129 1.00 0.00 C ATOM 485 O VAL B 12 3.342 -7.223 0.299 1.00 0.00 O ATOM 486 CB VAL B 12 0.960 -7.836 2.251 1.00 0.00 C ATOM 487 CG1 VAL B 12 2.021 -8.962 2.275 1.00 0.00 C ATOM 488 CG2 VAL B 12 0.823 -7.296 3.681 1.00 0.00 C ATOM 0 H VAL B 12 -0.694 -6.159 1.830 1.00 0.00 H new ATOM 0 HA VAL B 12 1.985 -5.894 1.833 1.00 0.00 H new ATOM 0 HB VAL B 12 0.059 -8.290 1.838 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.680 -9.770 2.922 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.169 -9.344 1.265 1.00 0.00 H new ATOM 0 HG13 VAL B 12 2.963 -8.566 2.655 1.00 0.00 H new ATOM 0 HG21 VAL B 12 0.576 -8.115 4.357 1.00 0.00 H new ATOM 0 HG22 VAL B 12 1.764 -6.842 3.990 1.00 0.00 H new ATOM 0 HG23 VAL B 12 0.031 -6.548 3.713 1.00 0.00 H new ATOM 498 N GLU B 13 1.599 -7.084 -1.060 1.00 0.00 N ATOM 499 CA GLU B 13 2.429 -7.467 -2.243 1.00 0.00 C ATOM 500 C GLU B 13 2.645 -6.137 -2.923 1.00 0.00 C ATOM 501 O GLU B 13 3.715 -5.827 -3.403 1.00 0.00 O ATOM 502 CB GLU B 13 1.625 -8.460 -3.144 1.00 0.00 C ATOM 503 CG GLU B 13 2.442 -8.922 -4.397 1.00 0.00 C ATOM 504 CD GLU B 13 2.823 -7.749 -5.336 1.00 0.00 C ATOM 505 OE1 GLU B 13 1.923 -7.003 -5.692 1.00 0.00 O ATOM 506 OE2 GLU B 13 3.999 -7.660 -5.652 1.00 0.00 O ATOM 0 H GLU B 13 0.615 -6.902 -1.257 1.00 0.00 H new ATOM 0 HA GLU B 13 3.364 -7.974 -2.005 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.342 -9.333 -2.556 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.701 -7.983 -3.471 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.350 -9.426 -4.066 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.858 -9.653 -4.956 1.00 0.00 H new ATOM 513 N ALA B 14 1.593 -5.370 -2.907 1.00 0.00 N ATOM 514 CA ALA B 14 1.619 -4.034 -3.530 1.00 0.00 C ATOM 515 C ALA B 14 2.247 -2.999 -2.576 1.00 0.00 C ATOM 516 O ALA B 14 2.572 -1.884 -2.936 1.00 0.00 O ATOM 517 CB ALA B 14 0.186 -3.688 -3.855 1.00 0.00 C ATOM 0 H ALA B 14 0.703 -5.624 -2.479 1.00 0.00 H new ATOM 0 HA ALA B 14 2.230 -4.028 -4.433 1.00 0.00 H new ATOM 0 HB1 ALA B 14 0.146 -2.703 -4.321 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -0.221 -4.431 -4.541 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.403 -3.680 -2.938 1.00 0.00 H new ATOM 523 N LEU B 15 2.415 -3.440 -1.365 1.00 0.00 N ATOM 524 CA LEU B 15 2.985 -2.632 -0.281 1.00 0.00 C ATOM 525 C LEU B 15 4.471 -3.001 -0.187 1.00 0.00 C ATOM 526 O LEU B 15 5.248 -2.333 0.463 1.00 0.00 O ATOM 527 CB LEU B 15 2.099 -2.995 0.924 1.00 0.00 C ATOM 528 CG LEU B 15 2.533 -2.321 2.200 1.00 0.00 C ATOM 529 CD1 LEU B 15 2.688 -0.795 2.016 1.00 0.00 C ATOM 530 CD2 LEU B 15 1.477 -2.563 3.290 1.00 0.00 C ATOM 0 H LEU B 15 2.161 -4.385 -1.078 1.00 0.00 H new ATOM 0 HA LEU B 15 2.980 -1.548 -0.392 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.068 -2.718 0.706 1.00 0.00 H new ATOM 0 HB3 LEU B 15 2.115 -4.075 1.067 1.00 0.00 H new ATOM 0 HG LEU B 15 3.497 -2.743 2.483 1.00 0.00 H new ATOM 0 HD11 LEU B 15 3.002 -0.345 2.958 1.00 0.00 H new ATOM 0 HD12 LEU B 15 3.438 -0.595 1.251 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.734 -0.367 1.710 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.789 -2.076 4.214 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.521 -2.151 2.968 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.371 -3.634 3.462 1.00 0.00 H new ATOM 542 N TYR B 16 4.812 -4.072 -0.855 1.00 0.00 N ATOM 543 CA TYR B 16 6.211 -4.566 -0.893 1.00 0.00 C ATOM 544 C TYR B 16 6.718 -3.856 -2.153 1.00 0.00 C ATOM 545 O TYR B 16 7.738 -3.207 -2.135 1.00 0.00 O ATOM 546 CB TYR B 16 6.234 -6.104 -1.069 1.00 0.00 C ATOM 547 CG TYR B 16 7.697 -6.515 -1.324 1.00 0.00 C ATOM 548 CD1 TYR B 16 8.259 -6.483 -2.591 1.00 0.00 C ATOM 549 CD2 TYR B 16 8.476 -6.911 -0.259 1.00 0.00 C ATOM 550 CE1 TYR B 16 9.581 -6.840 -2.773 1.00 0.00 C ATOM 551 CE2 TYR B 16 9.798 -7.267 -0.440 1.00 0.00 C ATOM 552 CZ TYR B 16 10.361 -7.232 -1.703 1.00 0.00 C ATOM 553 OH TYR B 16 11.681 -7.587 -1.901 1.00 0.00 O ATOM 0 H TYR B 16 4.154 -4.638 -1.391 1.00 0.00 H new ATOM 0 HA TYR B 16 6.799 -4.372 0.004 1.00 0.00 H new ATOM 0 HB2 TYR B 16 5.846 -6.598 -0.179 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.600 -6.405 -1.903 1.00 0.00 H new ATOM 0 HD1 TYR B 16 7.662 -6.178 -3.438 1.00 0.00 H new ATOM 0 HD2 TYR B 16 8.047 -6.944 0.732 1.00 0.00 H new ATOM 0 HE1 TYR B 16 10.010 -6.812 -3.764 1.00 0.00 H new ATOM 0 HE2 TYR B 16 10.394 -7.574 0.407 1.00 0.00 H new ATOM 0 HH TYR B 16 12.085 -7.835 -1.043 1.00 0.00 H new ATOM 563 N LEU B 17 5.981 -3.997 -3.223 1.00 0.00 N ATOM 564 CA LEU B 17 6.348 -3.356 -4.519 1.00 0.00 C ATOM 565 C LEU B 17 6.584 -1.840 -4.337 1.00 0.00 C ATOM 566 O LEU B 17 7.248 -1.228 -5.154 1.00 0.00 O ATOM 567 CB LEU B 17 5.196 -3.636 -5.506 1.00 0.00 C ATOM 568 CG LEU B 17 5.602 -3.494 -7.024 1.00 0.00 C ATOM 569 CD1 LEU B 17 7.045 -3.979 -7.304 1.00 0.00 C ATOM 570 CD2 LEU B 17 4.664 -4.412 -7.852 1.00 0.00 C ATOM 0 H LEU B 17 5.120 -4.543 -3.253 1.00 0.00 H new ATOM 0 HA LEU B 17 7.281 -3.767 -4.904 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.821 -4.645 -5.334 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.375 -2.950 -5.294 1.00 0.00 H new ATOM 0 HG LEU B 17 5.527 -2.439 -7.287 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.270 -3.858 -8.364 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.748 -3.390 -6.714 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.135 -5.031 -7.032 1.00 0.00 H new ATOM 0 HD21 LEU B 17 4.920 -4.336 -8.909 1.00 0.00 H new ATOM 0 HD22 LEU B 17 4.783 -5.445 -7.523 1.00 0.00 H new ATOM 0 HD23 LEU B 17 3.629 -4.101 -7.706 1.00 0.00 H new ATOM 582 N VAL B 18 6.035 -1.290 -3.275 1.00 0.00 N ATOM 583 CA VAL B 18 6.191 0.172 -2.990 1.00 0.00 C ATOM 584 C VAL B 18 7.146 0.463 -1.817 1.00 0.00 C ATOM 585 O VAL B 18 7.972 1.348 -1.879 1.00 0.00 O ATOM 586 CB VAL B 18 4.780 0.759 -2.692 1.00 0.00 C ATOM 587 CG1 VAL B 18 4.363 0.636 -1.213 1.00 0.00 C ATOM 588 CG2 VAL B 18 4.764 2.236 -3.126 1.00 0.00 C ATOM 0 H VAL B 18 5.480 -1.800 -2.588 1.00 0.00 H new ATOM 0 HA VAL B 18 6.639 0.643 -3.865 1.00 0.00 H new ATOM 0 HB VAL B 18 4.053 0.175 -3.257 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.370 1.065 -1.078 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.346 -0.415 -0.926 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.078 1.171 -0.588 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.782 2.664 -2.924 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.521 2.787 -2.569 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.977 2.304 -4.193 1.00 0.00 H new ATOM 598 N CYS B 19 6.980 -0.322 -0.791 1.00 0.00 N ATOM 599 CA CYS B 19 7.798 -0.199 0.454 1.00 0.00 C ATOM 600 C CYS B 19 8.479 -1.540 0.656 1.00 0.00 C ATOM 601 O CYS B 19 8.412 -2.191 1.677 1.00 0.00 O ATOM 602 CB CYS B 19 6.865 0.147 1.646 1.00 0.00 C ATOM 603 SG CYS B 19 6.024 1.751 1.615 1.00 0.00 S ATOM 0 H CYS B 19 6.288 -1.070 -0.761 1.00 0.00 H new ATOM 0 HA CYS B 19 8.543 0.593 0.382 1.00 0.00 H new ATOM 0 HB2 CYS B 19 6.104 -0.630 1.713 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.455 0.095 2.561 1.00 0.00 H new ATOM 608 N GLY B 20 9.157 -1.891 -0.395 1.00 0.00 N ATOM 609 CA GLY B 20 9.892 -3.159 -0.426 1.00 0.00 C ATOM 610 C GLY B 20 11.274 -2.934 0.160 1.00 0.00 C ATOM 611 O GLY B 20 11.778 -1.828 0.230 1.00 0.00 O ATOM 0 H GLY B 20 9.228 -1.334 -1.247 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.359 -3.919 0.145 1.00 0.00 H new ATOM 0 HA3 GLY B 20 9.970 -3.526 -1.450 1.00 0.00 H new ATOM 615 N GLU B 21 11.807 -4.056 0.547 1.00 0.00 N ATOM 616 CA GLU B 21 13.161 -4.164 1.180 1.00 0.00 C ATOM 617 C GLU B 21 13.382 -3.034 2.208 1.00 0.00 C ATOM 618 O GLU B 21 14.487 -2.568 2.415 1.00 0.00 O ATOM 619 CB GLU B 21 14.271 -4.109 0.050 1.00 0.00 C ATOM 620 CG GLU B 21 14.176 -5.273 -1.014 1.00 0.00 C ATOM 621 CD GLU B 21 14.569 -6.674 -0.491 1.00 0.00 C ATOM 622 OE1 GLU B 21 14.757 -6.834 0.704 1.00 0.00 O ATOM 623 OE2 GLU B 21 14.649 -7.536 -1.353 1.00 0.00 O ATOM 0 H GLU B 21 11.336 -4.955 0.446 1.00 0.00 H new ATOM 0 HA GLU B 21 13.229 -5.113 1.711 1.00 0.00 H new ATOM 0 HB2 GLU B 21 14.198 -3.153 -0.468 1.00 0.00 H new ATOM 0 HB3 GLU B 21 15.254 -4.142 0.521 1.00 0.00 H new ATOM 0 HG2 GLU B 21 13.154 -5.317 -1.391 1.00 0.00 H new ATOM 0 HG3 GLU B 21 14.818 -5.025 -1.859 1.00 0.00 H new ATOM 630 N ARG B 22 12.287 -2.647 2.823 1.00 0.00 N ATOM 631 CA ARG B 22 12.279 -1.563 3.862 1.00 0.00 C ATOM 632 C ARG B 22 11.345 -1.958 5.016 1.00 0.00 C ATOM 633 O ARG B 22 11.661 -1.840 6.187 1.00 0.00 O ATOM 634 CB ARG B 22 11.768 -0.251 3.245 1.00 0.00 C ATOM 635 CG ARG B 22 11.736 0.920 4.256 1.00 0.00 C ATOM 636 CD ARG B 22 13.158 1.309 4.734 1.00 0.00 C ATOM 637 NE ARG B 22 13.070 2.695 5.301 1.00 0.00 N ATOM 638 CZ ARG B 22 13.494 3.000 6.504 1.00 0.00 C ATOM 639 NH1 ARG B 22 13.499 2.113 7.468 1.00 0.00 N ATOM 640 NH2 ARG B 22 13.904 4.227 6.690 1.00 0.00 N ATOM 0 H ARG B 22 11.368 -3.052 2.641 1.00 0.00 H new ATOM 0 HA ARG B 22 13.295 -1.427 4.234 1.00 0.00 H new ATOM 0 HB2 ARG B 22 12.405 0.020 2.403 1.00 0.00 H new ATOM 0 HB3 ARG B 22 10.765 -0.409 2.848 1.00 0.00 H new ATOM 0 HG2 ARG B 22 11.259 1.785 3.795 1.00 0.00 H new ATOM 0 HG3 ARG B 22 11.127 0.641 5.116 1.00 0.00 H new ATOM 0 HD2 ARG B 22 13.517 0.607 5.487 1.00 0.00 H new ATOM 0 HD3 ARG B 22 13.865 1.276 3.905 1.00 0.00 H new ATOM 0 HE ARG B 22 12.663 3.432 4.726 1.00 0.00 H new ATOM 0 HH11 ARG B 22 13.169 1.164 7.290 1.00 0.00 H new ATOM 0 HH12 ARG B 22 13.833 2.371 8.397 1.00 0.00 H new ATOM 0 HH21 ARG B 22 13.884 4.894 5.918 1.00 0.00 H new ATOM 0 HH22 ARG B 22 14.244 4.518 7.607 1.00 0.00 H new ATOM 654 N GLY B 23 10.201 -2.417 4.592 1.00 0.00 N ATOM 655 CA GLY B 23 9.127 -2.850 5.540 1.00 0.00 C ATOM 656 C GLY B 23 7.961 -1.846 5.456 1.00 0.00 C ATOM 657 O GLY B 23 8.079 -0.810 4.829 1.00 0.00 O ATOM 0 H GLY B 23 9.957 -2.514 3.606 1.00 0.00 H new ATOM 0 HA2 GLY B 23 8.782 -3.853 5.288 1.00 0.00 H new ATOM 0 HA3 GLY B 23 9.516 -2.894 6.557 1.00 0.00 H new ATOM 661 N PHE B 24 6.862 -2.179 6.084 1.00 0.00 N ATOM 662 CA PHE B 24 5.654 -1.297 6.088 1.00 0.00 C ATOM 663 C PHE B 24 4.718 -1.662 7.235 1.00 0.00 C ATOM 664 O PHE B 24 4.869 -2.704 7.841 1.00 0.00 O ATOM 665 CB PHE B 24 4.905 -1.448 4.747 1.00 0.00 C ATOM 666 CG PHE B 24 5.060 -2.882 4.232 1.00 0.00 C ATOM 667 CD1 PHE B 24 4.333 -3.931 4.751 1.00 0.00 C ATOM 668 CD2 PHE B 24 5.971 -3.122 3.231 1.00 0.00 C ATOM 669 CE1 PHE B 24 4.524 -5.210 4.261 1.00 0.00 C ATOM 670 CE2 PHE B 24 6.169 -4.388 2.741 1.00 0.00 C ATOM 671 CZ PHE B 24 5.443 -5.440 3.257 1.00 0.00 C ATOM 0 H PHE B 24 6.749 -3.047 6.607 1.00 0.00 H new ATOM 0 HA PHE B 24 5.979 -0.265 6.221 1.00 0.00 H new ATOM 0 HB2 PHE B 24 3.850 -1.210 4.879 1.00 0.00 H new ATOM 0 HB3 PHE B 24 5.301 -0.743 4.016 1.00 0.00 H new ATOM 0 HD1 PHE B 24 3.616 -3.755 5.539 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.541 -2.300 2.823 1.00 0.00 H new ATOM 0 HE1 PHE B 24 3.952 -6.032 4.665 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.890 -4.559 1.955 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.593 -6.440 2.877 1.00 0.00 H new ATOM 681 N PHE B 25 3.783 -0.783 7.493 1.00 0.00 N ATOM 682 CA PHE B 25 2.783 -1.010 8.583 1.00 0.00 C ATOM 683 C PHE B 25 1.382 -0.739 8.004 1.00 0.00 C ATOM 684 O PHE B 25 1.198 0.064 7.109 1.00 0.00 O ATOM 685 CB PHE B 25 3.051 -0.047 9.766 1.00 0.00 C ATOM 686 CG PHE B 25 2.306 -0.565 11.018 1.00 0.00 C ATOM 687 CD1 PHE B 25 2.582 -1.835 11.506 1.00 0.00 C ATOM 688 CD2 PHE B 25 1.361 0.204 11.683 1.00 0.00 C ATOM 689 CE1 PHE B 25 1.938 -2.326 12.621 1.00 0.00 C ATOM 690 CE2 PHE B 25 0.715 -0.289 12.801 1.00 0.00 C ATOM 691 CZ PHE B 25 1.003 -1.553 13.272 1.00 0.00 C ATOM 0 H PHE B 25 3.668 0.095 6.988 1.00 0.00 H new ATOM 0 HA PHE B 25 2.857 -2.034 8.950 1.00 0.00 H new ATOM 0 HB2 PHE B 25 4.121 0.016 9.964 1.00 0.00 H new ATOM 0 HB3 PHE B 25 2.713 0.959 9.516 1.00 0.00 H new ATOM 0 HD1 PHE B 25 3.314 -2.449 11.003 1.00 0.00 H new ATOM 0 HD2 PHE B 25 1.129 1.196 11.324 1.00 0.00 H new ATOM 0 HE1 PHE B 25 2.167 -3.317 12.984 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -0.019 0.319 13.309 1.00 0.00 H new ATOM 0 HZ PHE B 25 0.498 -1.934 14.147 1.00 0.00 H new TER 701 PHE B 25