USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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 5 GLN : amide:sc= 1.14 K(o=2.4,f=0.28) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.691 K(o=2.4,f=1.1) USER MOD Set 1.3: A 19 TYR OH : rot 30:sc= 0.529 USER MOD Single : A 8 THR OG1 : rot 170:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 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 18 ASN : amide:sc= 0.422 X(o=0.42,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.69 K(o=0.69,f=-2.5!) 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 166:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 2.518 1.962 -5.216 1.00 0.00 N ATOM 11 CA ILE A 2 3.825 1.342 -5.527 1.00 0.00 C ATOM 12 C ILE A 2 4.806 2.260 -6.283 1.00 0.00 C ATOM 13 O ILE A 2 6.021 2.075 -6.211 1.00 0.00 O ATOM 14 CB ILE A 2 3.606 0.010 -6.275 1.00 0.00 C ATOM 15 CG1 ILE A 2 4.947 -0.744 -6.411 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.912 0.257 -7.624 1.00 0.00 C ATOM 17 CD1 ILE A 2 4.833 -2.138 -7.008 1.00 0.00 C ATOM 0 HA ILE A 2 4.311 1.153 -4.570 1.00 0.00 H new ATOM 0 HB ILE A 2 2.938 -0.631 -5.700 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.620 -0.152 -7.031 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.406 -0.822 -5.426 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.766 -0.693 -8.137 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.945 0.730 -7.454 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.532 0.909 -8.238 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.823 -2.591 -7.065 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.189 -2.752 -6.379 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.406 -2.071 -8.009 1.00 0.00 H new ATOM 29 N VAL A 3 4.322 3.307 -6.955 1.00 0.00 N ATOM 30 CA VAL A 3 5.182 4.337 -7.568 1.00 0.00 C ATOM 31 C VAL A 3 6.106 4.983 -6.513 1.00 0.00 C ATOM 32 O VAL A 3 7.272 5.251 -6.797 1.00 0.00 O ATOM 33 CB VAL A 3 4.297 5.382 -8.275 1.00 0.00 C ATOM 34 CG1 VAL A 3 5.094 6.519 -8.928 1.00 0.00 C ATOM 35 CG2 VAL A 3 3.455 4.731 -9.383 1.00 0.00 C ATOM 0 H VAL A 3 3.325 3.470 -7.093 1.00 0.00 H new ATOM 0 HA VAL A 3 5.831 3.874 -8.311 1.00 0.00 H new ATOM 0 HB VAL A 3 3.671 5.796 -7.485 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.407 7.217 -9.407 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.671 7.043 -8.166 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.771 6.106 -9.676 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.840 5.490 -9.866 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.115 4.275 -10.121 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.812 3.965 -8.949 1.00 0.00 H new ATOM 45 N GLU A 4 5.632 5.112 -5.268 1.00 0.00 N ATOM 46 CA GLU A 4 6.381 5.610 -4.098 1.00 0.00 C ATOM 47 C GLU A 4 7.390 4.586 -3.526 1.00 0.00 C ATOM 48 O GLU A 4 8.170 4.908 -2.625 1.00 0.00 O ATOM 49 CB GLU A 4 5.389 6.013 -2.988 1.00 0.00 C ATOM 50 CG GLU A 4 4.257 6.961 -3.425 1.00 0.00 C ATOM 51 CD GLU A 4 3.214 7.109 -2.303 1.00 0.00 C ATOM 52 OE1 GLU A 4 2.243 6.309 -2.266 1.00 0.00 O ATOM 53 OE2 GLU A 4 3.354 8.023 -1.451 1.00 0.00 O ATOM 0 H GLU A 4 4.671 4.862 -5.033 1.00 0.00 H new ATOM 0 HA GLU A 4 6.960 6.467 -4.442 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.943 5.107 -2.577 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.947 6.488 -2.181 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.670 7.938 -3.677 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.779 6.575 -4.325 1.00 0.00 H new ATOM 60 N GLN A 5 7.359 3.340 -4.017 1.00 0.00 N ATOM 61 CA GLN A 5 8.217 2.220 -3.612 1.00 0.00 C ATOM 62 C GLN A 5 9.309 1.946 -4.659 1.00 0.00 C ATOM 63 O GLN A 5 10.490 1.904 -4.319 1.00 0.00 O ATOM 64 CB GLN A 5 7.333 0.974 -3.389 1.00 0.00 C ATOM 65 CG GLN A 5 8.057 -0.217 -2.744 1.00 0.00 C ATOM 66 CD GLN A 5 8.190 -0.109 -1.226 1.00 0.00 C ATOM 67 OE1 GLN A 5 9.277 -0.027 -0.665 1.00 0.00 O ATOM 68 NE2 GLN A 5 7.097 -0.171 -0.496 1.00 0.00 N ATOM 0 H GLN A 5 6.699 3.072 -4.747 1.00 0.00 H new ATOM 0 HA GLN A 5 8.728 2.474 -2.683 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.488 1.252 -2.760 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.925 0.658 -4.349 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.519 -1.133 -2.988 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.052 -0.306 -3.181 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.185 -0.239 -0.948 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.162 -0.151 0.522 1.00 0.00 H new ATOM 77 N CYS A 6 8.909 1.764 -5.922 1.00 0.00 N ATOM 78 CA CYS A 6 9.766 1.273 -7.009 1.00 0.00 C ATOM 79 C CYS A 6 10.168 2.331 -8.052 1.00 0.00 C ATOM 80 O CYS A 6 11.235 2.198 -8.654 1.00 0.00 O ATOM 81 CB CYS A 6 9.033 0.114 -7.693 1.00 0.00 C ATOM 82 SG CYS A 6 8.785 -1.384 -6.704 1.00 0.00 S ATOM 0 H CYS A 6 7.955 1.959 -6.226 1.00 0.00 H new ATOM 0 HA CYS A 6 10.708 0.961 -6.557 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.057 0.473 -8.019 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.588 -0.158 -8.591 1.00 0.00 H new ATOM 87 N CYS A 7 9.360 3.374 -8.280 1.00 0.00 N ATOM 88 CA CYS A 7 9.688 4.409 -9.271 1.00 0.00 C ATOM 89 C CYS A 7 10.574 5.509 -8.659 1.00 0.00 C ATOM 90 O CYS A 7 11.600 5.881 -9.235 1.00 0.00 O ATOM 91 CB CYS A 7 8.403 4.972 -9.886 1.00 0.00 C ATOM 92 SG CYS A 7 8.661 5.988 -11.369 1.00 0.00 S ATOM 0 H CYS A 7 8.476 3.524 -7.793 1.00 0.00 H new ATOM 0 HA CYS A 7 10.270 3.956 -10.073 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.743 4.143 -10.139 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.888 5.571 -9.135 1.00 0.00 H new ATOM 97 N THR A 8 10.215 6.000 -7.466 1.00 0.00 N ATOM 98 CA THR A 8 10.948 7.060 -6.743 1.00 0.00 C ATOM 99 C THR A 8 12.159 6.560 -5.938 1.00 0.00 C ATOM 100 O THR A 8 12.988 7.373 -5.521 1.00 0.00 O ATOM 101 CB THR A 8 10.007 7.825 -5.798 1.00 0.00 C ATOM 102 OG1 THR A 8 9.455 6.936 -4.852 1.00 0.00 O ATOM 103 CG2 THR A 8 8.851 8.513 -6.531 1.00 0.00 C ATOM 0 H THR A 8 9.392 5.669 -6.962 1.00 0.00 H new ATOM 0 HA THR A 8 11.334 7.716 -7.524 1.00 0.00 H new ATOM 0 HB THR A 8 10.612 8.595 -5.319 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.987 7.446 -4.158 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.223 9.036 -5.810 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.250 9.228 -7.250 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.256 7.765 -7.055 1.00 0.00 H new ATOM 111 N SER A 9 12.288 5.245 -5.733 1.00 0.00 N ATOM 112 CA SER A 9 13.374 4.597 -4.980 1.00 0.00 C ATOM 113 C SER A 9 13.649 3.170 -5.486 1.00 0.00 C ATOM 114 O SER A 9 12.889 2.633 -6.295 1.00 0.00 O ATOM 115 CB SER A 9 13.007 4.580 -3.488 1.00 0.00 C ATOM 116 OG SER A 9 14.166 4.322 -2.707 1.00 0.00 O ATOM 0 H SER A 9 11.613 4.574 -6.100 1.00 0.00 H new ATOM 0 HA SER A 9 14.290 5.169 -5.130 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.570 5.537 -3.201 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.253 3.816 -3.299 1.00 0.00 H new ATOM 0 HG SER A 9 13.925 4.314 -1.757 1.00 0.00 H new ATOM 122 N ILE A 10 14.719 2.534 -5.005 1.00 0.00 N ATOM 123 CA ILE A 10 15.001 1.106 -5.239 1.00 0.00 C ATOM 124 C ILE A 10 13.972 0.236 -4.493 1.00 0.00 C ATOM 125 O ILE A 10 13.626 0.526 -3.345 1.00 0.00 O ATOM 126 CB ILE A 10 16.460 0.764 -4.833 1.00 0.00 C ATOM 127 CG1 ILE A 10 17.443 1.500 -5.774 1.00 0.00 C ATOM 128 CG2 ILE A 10 16.707 -0.757 -4.842 1.00 0.00 C ATOM 129 CD1 ILE A 10 18.930 1.216 -5.521 1.00 0.00 C ATOM 0 H ILE A 10 15.426 2.997 -4.434 1.00 0.00 H new ATOM 0 HA ILE A 10 14.906 0.890 -6.303 1.00 0.00 H new ATOM 0 HB ILE A 10 16.628 1.104 -3.811 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.208 1.228 -6.803 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.274 2.573 -5.682 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.738 -0.960 -4.553 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.031 -1.240 -4.136 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.527 -1.149 -5.843 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.534 1.779 -6.232 1.00 0.00 H new ATOM 0 HD12 ILE A 10 19.190 1.516 -4.506 1.00 0.00 H new ATOM 0 HD13 ILE A 10 19.123 0.150 -5.645 1.00 0.00 H new ATOM 141 N CYS A 11 13.524 -0.861 -5.117 1.00 0.00 N ATOM 142 CA CYS A 11 12.647 -1.857 -4.497 1.00 0.00 C ATOM 143 C CYS A 11 13.075 -3.306 -4.793 1.00 0.00 C ATOM 144 O CYS A 11 13.883 -3.577 -5.686 1.00 0.00 O ATOM 145 CB CYS A 11 11.186 -1.580 -4.881 1.00 0.00 C ATOM 146 SG CYS A 11 10.665 -2.142 -6.521 1.00 0.00 S ATOM 0 H CYS A 11 13.766 -1.083 -6.083 1.00 0.00 H new ATOM 0 HA CYS A 11 12.740 -1.756 -3.416 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.542 -2.051 -4.138 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.014 -0.506 -4.817 1.00 0.00 H new ATOM 151 N SER A 12 12.509 -4.238 -4.024 1.00 0.00 N ATOM 152 CA SER A 12 12.905 -5.652 -3.968 1.00 0.00 C ATOM 153 C SER A 12 11.677 -6.561 -3.890 1.00 0.00 C ATOM 154 O SER A 12 10.589 -6.097 -3.550 1.00 0.00 O ATOM 155 CB SER A 12 13.781 -5.892 -2.728 1.00 0.00 C ATOM 156 OG SER A 12 14.922 -5.055 -2.746 1.00 0.00 O ATOM 0 H SER A 12 11.733 -4.024 -3.398 1.00 0.00 H new ATOM 0 HA SER A 12 13.461 -5.887 -4.876 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.200 -5.702 -1.825 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.092 -6.936 -2.694 1.00 0.00 H new ATOM 0 HG SER A 12 15.464 -5.223 -1.947 1.00 0.00 H new ATOM 162 N LEU A 13 11.841 -7.872 -4.100 1.00 0.00 N ATOM 163 CA LEU A 13 10.784 -8.880 -3.926 1.00 0.00 C ATOM 164 C LEU A 13 10.083 -8.786 -2.557 1.00 0.00 C ATOM 165 O LEU A 13 8.866 -8.925 -2.472 1.00 0.00 O ATOM 166 CB LEU A 13 11.361 -10.278 -4.225 1.00 0.00 C ATOM 167 CG LEU A 13 12.380 -10.848 -3.214 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.711 -11.733 -2.160 1.00 0.00 C ATOM 169 CD2 LEU A 13 13.419 -11.713 -3.930 1.00 0.00 C ATOM 0 H LEU A 13 12.729 -8.272 -4.402 1.00 0.00 H new ATOM 0 HA LEU A 13 9.989 -8.680 -4.644 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.529 -10.979 -4.299 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.838 -10.245 -5.204 1.00 0.00 H new ATOM 0 HG LEU A 13 12.844 -9.987 -2.732 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.466 -12.112 -1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.976 -11.148 -1.607 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.215 -12.570 -2.650 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.129 -12.106 -3.202 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.919 -12.541 -4.433 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.950 -11.109 -4.666 1.00 0.00 H new ATOM 181 N TYR A 14 10.831 -8.425 -1.508 1.00 0.00 N ATOM 182 CA TYR A 14 10.323 -8.235 -0.142 1.00 0.00 C ATOM 183 C TYR A 14 9.339 -7.057 -0.017 1.00 0.00 C ATOM 184 O TYR A 14 8.510 -7.033 0.892 1.00 0.00 O ATOM 185 CB TYR A 14 11.513 -8.020 0.808 1.00 0.00 C ATOM 186 CG TYR A 14 12.534 -9.142 0.765 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.241 -10.379 1.373 1.00 0.00 C ATOM 188 CD2 TYR A 14 13.761 -8.962 0.091 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.173 -11.433 1.311 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.697 -10.014 0.031 1.00 0.00 C ATOM 191 CZ TYR A 14 14.403 -11.253 0.642 1.00 0.00 C ATOM 192 OH TYR A 14 15.298 -12.278 0.593 1.00 0.00 O ATOM 0 H TYR A 14 11.833 -8.252 -1.587 1.00 0.00 H new ATOM 0 HA TYR A 14 9.766 -9.133 0.125 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.006 -7.082 0.553 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.140 -7.918 1.827 1.00 0.00 H new ATOM 0 HD1 TYR A 14 11.301 -10.519 1.887 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.983 -8.016 -0.380 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.946 -12.381 1.776 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.637 -9.873 -0.481 1.00 0.00 H new ATOM 0 HH TYR A 14 16.093 -11.994 0.096 1.00 0.00 H new ATOM 202 N GLN A 15 9.409 -6.102 -0.950 1.00 0.00 N ATOM 203 CA GLN A 15 8.476 -4.982 -1.110 1.00 0.00 C ATOM 204 C GLN A 15 7.353 -5.355 -2.083 1.00 0.00 C ATOM 205 O GLN A 15 6.186 -5.131 -1.778 1.00 0.00 O ATOM 206 CB GLN A 15 9.218 -3.729 -1.603 1.00 0.00 C ATOM 207 CG GLN A 15 10.562 -3.444 -0.912 1.00 0.00 C ATOM 208 CD GLN A 15 10.474 -3.353 0.609 1.00 0.00 C ATOM 209 OE1 GLN A 15 10.780 -4.288 1.338 1.00 0.00 O ATOM 210 NE2 GLN A 15 10.060 -2.230 1.147 1.00 0.00 N ATOM 0 H GLN A 15 10.153 -6.088 -1.647 1.00 0.00 H new ATOM 0 HA GLN A 15 8.033 -4.761 -0.139 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.393 -3.829 -2.674 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.568 -2.865 -1.466 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.269 -4.230 -1.178 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.966 -2.508 -1.298 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.802 -1.444 0.551 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.996 -2.144 2.161 1.00 0.00 H new ATOM 219 N LEU A 16 7.695 -5.980 -3.211 1.00 0.00 N ATOM 220 CA LEU A 16 6.775 -6.343 -4.292 1.00 0.00 C ATOM 221 C LEU A 16 5.663 -7.311 -3.846 1.00 0.00 C ATOM 222 O LEU A 16 4.519 -7.161 -4.271 1.00 0.00 O ATOM 223 CB LEU A 16 7.622 -6.909 -5.445 1.00 0.00 C ATOM 224 CG LEU A 16 8.497 -5.876 -6.186 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.428 -6.581 -7.168 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.654 -4.895 -6.987 1.00 0.00 C ATOM 0 H LEU A 16 8.657 -6.258 -3.405 1.00 0.00 H new ATOM 0 HA LEU A 16 6.234 -5.456 -4.621 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.269 -7.692 -5.049 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.955 -7.381 -6.167 1.00 0.00 H new ATOM 0 HG LEU A 16 9.061 -5.339 -5.424 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.040 -5.841 -7.684 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.074 -7.271 -6.625 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.836 -7.135 -7.897 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.306 -4.184 -7.494 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.066 -5.439 -7.726 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.984 -4.358 -6.315 1.00 0.00 H new ATOM 238 N GLU A 17 5.940 -8.230 -2.914 1.00 0.00 N ATOM 239 CA GLU A 17 4.919 -9.109 -2.316 1.00 0.00 C ATOM 240 C GLU A 17 3.790 -8.368 -1.576 1.00 0.00 C ATOM 241 O GLU A 17 2.708 -8.929 -1.407 1.00 0.00 O ATOM 242 CB GLU A 17 5.593 -10.104 -1.355 1.00 0.00 C ATOM 243 CG GLU A 17 6.338 -11.202 -2.117 1.00 0.00 C ATOM 244 CD GLU A 17 6.779 -12.335 -1.165 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.726 -12.136 -0.366 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.180 -13.437 -1.204 1.00 0.00 O ATOM 0 H GLU A 17 6.880 -8.388 -2.550 1.00 0.00 H new ATOM 0 HA GLU A 17 4.444 -9.624 -3.151 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.290 -9.571 -0.708 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.840 -10.555 -0.709 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.695 -11.608 -2.898 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.211 -10.778 -2.612 1.00 0.00 H new ATOM 253 N ASN A 18 3.989 -7.107 -1.168 1.00 0.00 N ATOM 254 CA ASN A 18 2.972 -6.311 -0.467 1.00 0.00 C ATOM 255 C ASN A 18 1.851 -5.787 -1.392 1.00 0.00 C ATOM 256 O ASN A 18 0.885 -5.199 -0.899 1.00 0.00 O ATOM 257 CB ASN A 18 3.652 -5.173 0.322 1.00 0.00 C ATOM 258 CG ASN A 18 4.577 -5.698 1.402 1.00 0.00 C ATOM 259 OD1 ASN A 18 4.174 -6.026 2.509 1.00 0.00 O ATOM 260 ND2 ASN A 18 5.846 -5.806 1.088 1.00 0.00 N ATOM 0 H ASN A 18 4.866 -6.607 -1.316 1.00 0.00 H new ATOM 0 HA ASN A 18 2.466 -6.975 0.234 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.219 -4.545 -0.365 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.888 -4.541 0.776 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.511 -6.168 1.771 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.167 -5.528 0.161 1.00 0.00 H new ATOM 267 N TYR A 19 1.952 -6.014 -2.709 1.00 0.00 N ATOM 268 CA TYR A 19 1.004 -5.514 -3.721 1.00 0.00 C ATOM 269 C TYR A 19 0.225 -6.624 -4.456 1.00 0.00 C ATOM 270 O TYR A 19 -0.585 -6.320 -5.329 1.00 0.00 O ATOM 271 CB TYR A 19 1.768 -4.614 -4.702 1.00 0.00 C ATOM 272 CG TYR A 19 2.508 -3.462 -4.050 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.795 -2.362 -3.536 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.908 -3.513 -3.939 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.479 -1.324 -2.872 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.595 -2.492 -3.257 1.00 0.00 C ATOM 277 CZ TYR A 19 3.883 -1.398 -2.716 1.00 0.00 C ATOM 278 OH TYR A 19 4.549 -0.417 -2.047 1.00 0.00 O ATOM 0 H TYR A 19 2.712 -6.563 -3.112 1.00 0.00 H new ATOM 0 HA TYR A 19 0.235 -4.942 -3.202 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.484 -5.224 -5.253 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.064 -4.212 -5.430 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.722 -2.314 -3.651 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.456 -4.335 -4.377 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.934 -0.476 -2.484 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.668 -2.545 -3.147 1.00 0.00 H new ATOM 0 HH TYR A 19 3.962 -0.029 -1.365 1.00 0.00 H new ATOM 288 N CYS A 20 0.436 -7.906 -4.136 1.00 0.00 N ATOM 289 CA CYS A 20 -0.188 -9.018 -4.864 1.00 0.00 C ATOM 290 C CYS A 20 -1.677 -9.235 -4.533 1.00 0.00 C ATOM 291 O CYS A 20 -2.147 -8.908 -3.437 1.00 0.00 O ATOM 292 CB CYS A 20 0.609 -10.307 -4.661 1.00 0.00 C ATOM 293 SG CYS A 20 2.369 -10.183 -5.058 1.00 0.00 S ATOM 0 H CYS A 20 1.041 -8.201 -3.369 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.163 -8.735 -5.916 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.507 -10.621 -3.622 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.167 -11.091 -5.276 1.00 0.00 H new ATOM 383 N HIS B 5 15.913 1.108 -9.712 1.00 0.00 N ATOM 384 CA HIS B 5 14.547 1.629 -9.824 1.00 0.00 C ATOM 385 C HIS B 5 13.790 0.834 -10.902 1.00 0.00 C ATOM 386 O HIS B 5 14.363 0.449 -11.926 1.00 0.00 O ATOM 387 CB HIS B 5 14.558 3.127 -10.161 1.00 0.00 C ATOM 388 CG HIS B 5 15.004 4.047 -9.049 1.00 0.00 C ATOM 389 ND1 HIS B 5 14.352 5.194 -8.653 1.00 0.00 N ATOM 390 CD2 HIS B 5 16.156 3.971 -8.310 1.00 0.00 C ATOM 391 CE1 HIS B 5 15.092 5.796 -7.708 1.00 0.00 C ATOM 392 NE2 HIS B 5 16.199 5.078 -7.453 1.00 0.00 N ATOM 0 HA HIS B 5 14.040 1.511 -8.866 1.00 0.00 H new ATOM 0 HB2 HIS B 5 15.211 3.282 -11.020 1.00 0.00 H new ATOM 0 HB3 HIS B 5 13.554 3.419 -10.468 1.00 0.00 H new ATOM 0 HD1 HIS B 5 13.459 5.529 -9.016 1.00 0.00 H new ATOM 0 HD2 HIS B 5 16.901 3.192 -8.377 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.834 6.725 -7.222 1.00 0.00 H new ATOM 400 N LEU B 6 12.492 0.621 -10.686 1.00 0.00 N ATOM 401 CA LEU B 6 11.585 -0.072 -11.601 1.00 0.00 C ATOM 402 C LEU B 6 10.319 0.782 -11.740 1.00 0.00 C ATOM 403 O LEU B 6 9.589 0.966 -10.769 1.00 0.00 O ATOM 404 CB LEU B 6 11.270 -1.482 -11.056 1.00 0.00 C ATOM 405 CG LEU B 6 12.478 -2.426 -10.894 1.00 0.00 C ATOM 406 CD1 LEU B 6 12.040 -3.686 -10.145 1.00 0.00 C ATOM 407 CD2 LEU B 6 13.069 -2.872 -12.232 1.00 0.00 C ATOM 0 H LEU B 6 12.026 0.939 -9.836 1.00 0.00 H new ATOM 0 HA LEU B 6 12.038 -0.202 -12.584 1.00 0.00 H new ATOM 0 HB2 LEU B 6 10.784 -1.375 -10.086 1.00 0.00 H new ATOM 0 HB3 LEU B 6 10.550 -1.956 -11.723 1.00 0.00 H new ATOM 0 HG LEU B 6 13.238 -1.867 -10.349 1.00 0.00 H new ATOM 0 HD11 LEU B 6 12.893 -4.355 -10.029 1.00 0.00 H new ATOM 0 HD12 LEU B 6 11.659 -3.411 -9.162 1.00 0.00 H new ATOM 0 HD13 LEU B 6 11.256 -4.191 -10.710 1.00 0.00 H new ATOM 0 HD21 LEU B 6 13.916 -3.534 -12.053 1.00 0.00 H new ATOM 0 HD22 LEU B 6 12.309 -3.402 -12.807 1.00 0.00 H new ATOM 0 HD23 LEU B 6 13.404 -1.998 -12.791 1.00 0.00 H new ATOM 419 N CYS B 7 10.059 1.315 -12.935 1.00 0.00 N ATOM 420 CA CYS B 7 8.907 2.177 -13.203 1.00 0.00 C ATOM 421 C CYS B 7 8.201 1.783 -14.514 1.00 0.00 C ATOM 422 O CYS B 7 8.823 1.212 -15.416 1.00 0.00 O ATOM 423 CB CYS B 7 9.357 3.642 -13.183 1.00 0.00 C ATOM 424 SG CYS B 7 8.001 4.809 -12.897 1.00 0.00 S ATOM 0 H CYS B 7 10.649 1.159 -13.752 1.00 0.00 H new ATOM 0 HA CYS B 7 8.162 2.044 -12.419 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.109 3.773 -12.405 1.00 0.00 H new ATOM 0 HB3 CYS B 7 9.837 3.880 -14.132 1.00 0.00 H new ATOM 429 N GLY B 8 6.894 2.046 -14.611 1.00 0.00 N ATOM 430 CA GLY B 8 6.084 1.701 -15.789 1.00 0.00 C ATOM 431 C GLY B 8 6.085 0.195 -16.082 1.00 0.00 C ATOM 432 O GLY B 8 5.746 -0.613 -15.219 1.00 0.00 O ATOM 0 H GLY B 8 6.363 2.507 -13.872 1.00 0.00 H new ATOM 0 HA2 GLY B 8 5.059 2.037 -15.632 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.465 2.237 -16.658 1.00 0.00 H new ATOM 436 N SER B 9 6.502 -0.199 -17.287 1.00 0.00 N ATOM 437 CA SER B 9 6.585 -1.605 -17.712 1.00 0.00 C ATOM 438 C SER B 9 7.534 -2.463 -16.861 1.00 0.00 C ATOM 439 O SER B 9 7.236 -3.633 -16.604 1.00 0.00 O ATOM 440 CB SER B 9 7.010 -1.674 -19.180 1.00 0.00 C ATOM 441 OG SER B 9 8.227 -0.974 -19.382 1.00 0.00 O ATOM 0 H SER B 9 6.797 0.458 -18.009 1.00 0.00 H new ATOM 0 HA SER B 9 5.588 -2.023 -17.573 1.00 0.00 H new ATOM 0 HB2 SER B 9 7.129 -2.715 -19.481 1.00 0.00 H new ATOM 0 HB3 SER B 9 6.230 -1.247 -19.810 1.00 0.00 H new ATOM 0 HG SER B 9 8.484 -1.030 -20.326 1.00 0.00 H new ATOM 447 N HIS B 10 8.627 -1.887 -16.349 1.00 0.00 N ATOM 448 CA HIS B 10 9.584 -2.595 -15.488 1.00 0.00 C ATOM 449 C HIS B 10 8.969 -2.930 -14.124 1.00 0.00 C ATOM 450 O HIS B 10 9.174 -4.022 -13.590 1.00 0.00 O ATOM 451 CB HIS B 10 10.843 -1.738 -15.295 1.00 0.00 C ATOM 452 CG HIS B 10 11.721 -1.631 -16.514 1.00 0.00 C ATOM 453 ND1 HIS B 10 12.878 -2.341 -16.737 1.00 0.00 N ATOM 454 CD2 HIS B 10 11.551 -0.783 -17.576 1.00 0.00 C ATOM 455 CE1 HIS B 10 13.399 -1.933 -17.905 1.00 0.00 C ATOM 456 NE2 HIS B 10 12.625 -0.979 -18.457 1.00 0.00 N ATOM 0 H HIS B 10 8.875 -0.912 -16.520 1.00 0.00 H new ATOM 0 HA HIS B 10 9.849 -3.532 -15.978 1.00 0.00 H new ATOM 0 HB2 HIS B 10 10.541 -0.736 -14.992 1.00 0.00 H new ATOM 0 HB3 HIS B 10 11.429 -2.156 -14.477 1.00 0.00 H new ATOM 0 HD2 HIS B 10 10.736 -0.088 -17.711 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.310 -2.316 -18.341 1.00 0.00 H new ATOM 0 HE2 HIS B 10 12.787 -0.495 -19.340 1.00 0.00 H new ATOM 464 N LEU B 11 8.175 -1.999 -13.581 1.00 0.00 N ATOM 465 CA LEU B 11 7.482 -2.147 -12.304 1.00 0.00 C ATOM 466 C LEU B 11 6.465 -3.288 -12.364 1.00 0.00 C ATOM 467 O LEU B 11 6.494 -4.173 -11.508 1.00 0.00 O ATOM 468 CB LEU B 11 6.839 -0.790 -11.970 1.00 0.00 C ATOM 469 CG LEU B 11 6.049 -0.704 -10.654 1.00 0.00 C ATOM 470 CD1 LEU B 11 6.048 0.751 -10.171 1.00 0.00 C ATOM 471 CD2 LEU B 11 4.586 -1.123 -10.839 1.00 0.00 C ATOM 0 H LEU B 11 7.995 -1.102 -14.032 1.00 0.00 H new ATOM 0 HA LEU B 11 8.176 -2.418 -11.509 1.00 0.00 H new ATOM 0 HB2 LEU B 11 7.627 -0.038 -11.943 1.00 0.00 H new ATOM 0 HB3 LEU B 11 6.169 -0.521 -12.787 1.00 0.00 H new ATOM 0 HG LEU B 11 6.526 -1.374 -9.939 1.00 0.00 H new ATOM 0 HD11 LEU B 11 5.490 0.824 -9.237 1.00 0.00 H new ATOM 0 HD12 LEU B 11 7.074 1.081 -10.007 1.00 0.00 H new ATOM 0 HD13 LEU B 11 5.579 1.384 -10.924 1.00 0.00 H new ATOM 0 HD21 LEU B 11 4.063 -1.048 -9.886 1.00 0.00 H new ATOM 0 HD22 LEU B 11 4.109 -0.467 -11.567 1.00 0.00 H new ATOM 0 HD23 LEU B 11 4.545 -2.152 -11.196 1.00 0.00 H new ATOM 483 N VAL B 12 5.595 -3.294 -13.383 1.00 0.00 N ATOM 484 CA VAL B 12 4.505 -4.280 -13.473 1.00 0.00 C ATOM 485 C VAL B 12 5.007 -5.671 -13.839 1.00 0.00 C ATOM 486 O VAL B 12 4.500 -6.650 -13.301 1.00 0.00 O ATOM 487 CB VAL B 12 3.377 -3.842 -14.425 1.00 0.00 C ATOM 488 CG1 VAL B 12 2.668 -2.595 -13.884 1.00 0.00 C ATOM 489 CG2 VAL B 12 3.828 -3.570 -15.863 1.00 0.00 C ATOM 0 H VAL B 12 5.623 -2.629 -14.156 1.00 0.00 H new ATOM 0 HA VAL B 12 4.081 -4.332 -12.470 1.00 0.00 H new ATOM 0 HB VAL B 12 2.697 -4.693 -14.464 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.874 -2.301 -14.571 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.239 -2.816 -12.907 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.386 -1.780 -13.790 1.00 0.00 H new ATOM 0 HG21 VAL B 12 2.969 -3.267 -16.463 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.572 -2.773 -15.866 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.264 -4.475 -16.285 1.00 0.00 H new ATOM 499 N GLU B 13 6.037 -5.782 -14.684 1.00 0.00 N ATOM 500 CA GLU B 13 6.634 -7.074 -15.042 1.00 0.00 C ATOM 501 C GLU B 13 7.303 -7.738 -13.828 1.00 0.00 C ATOM 502 O GLU B 13 7.057 -8.912 -13.551 1.00 0.00 O ATOM 503 CB GLU B 13 7.623 -6.885 -16.199 1.00 0.00 C ATOM 504 CG GLU B 13 8.165 -8.216 -16.734 1.00 0.00 C ATOM 505 CD GLU B 13 9.070 -7.998 -17.961 1.00 0.00 C ATOM 506 OE1 GLU B 13 10.298 -7.795 -17.789 1.00 0.00 O ATOM 507 OE2 GLU B 13 8.564 -8.043 -19.110 1.00 0.00 O ATOM 0 H GLU B 13 6.479 -4.983 -15.138 1.00 0.00 H new ATOM 0 HA GLU B 13 5.842 -7.747 -15.371 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.131 -6.346 -17.008 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.455 -6.266 -15.863 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.727 -8.724 -15.950 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.334 -8.868 -17.003 1.00 0.00 H new ATOM 514 N ALA B 14 8.086 -6.978 -13.057 1.00 0.00 N ATOM 515 CA ALA B 14 8.747 -7.462 -11.848 1.00 0.00 C ATOM 516 C ALA B 14 7.741 -7.840 -10.750 1.00 0.00 C ATOM 517 O ALA B 14 7.853 -8.906 -10.146 1.00 0.00 O ATOM 518 CB ALA B 14 9.697 -6.372 -11.360 1.00 0.00 C ATOM 0 H ALA B 14 8.279 -5.997 -13.260 1.00 0.00 H new ATOM 0 HA ALA B 14 9.299 -8.372 -12.083 1.00 0.00 H new ATOM 0 HB1 ALA B 14 10.204 -6.709 -10.456 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.436 -6.160 -12.133 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.131 -5.467 -11.142 1.00 0.00 H new ATOM 524 N LEU B 15 6.719 -7.002 -10.535 1.00 0.00 N ATOM 525 CA LEU B 15 5.643 -7.258 -9.586 1.00 0.00 C ATOM 526 C LEU B 15 4.869 -8.535 -9.951 1.00 0.00 C ATOM 527 O LEU B 15 4.687 -9.398 -9.099 1.00 0.00 O ATOM 528 CB LEU B 15 4.775 -5.981 -9.538 1.00 0.00 C ATOM 529 CG LEU B 15 3.469 -6.098 -8.758 1.00 0.00 C ATOM 530 CD1 LEU B 15 3.693 -6.520 -7.311 1.00 0.00 C ATOM 531 CD2 LEU B 15 2.769 -4.742 -8.776 1.00 0.00 C ATOM 0 H LEU B 15 6.621 -6.114 -11.027 1.00 0.00 H new ATOM 0 HA LEU B 15 6.025 -7.458 -8.585 1.00 0.00 H new ATOM 0 HB2 LEU B 15 5.367 -5.177 -9.101 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.541 -5.684 -10.560 1.00 0.00 H new ATOM 0 HG LEU B 15 2.861 -6.867 -9.235 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.733 -6.589 -6.799 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.187 -7.491 -7.288 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.319 -5.782 -6.810 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.833 -4.809 -8.222 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.412 -3.994 -8.312 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.561 -4.453 -9.806 1.00 0.00 H new ATOM 543 N TYR B 16 4.503 -8.722 -11.222 1.00 0.00 N ATOM 544 CA TYR B 16 3.795 -9.912 -11.702 1.00 0.00 C ATOM 545 C TYR B 16 4.639 -11.189 -11.583 1.00 0.00 C ATOM 546 O TYR B 16 4.109 -12.232 -11.198 1.00 0.00 O ATOM 547 CB TYR B 16 3.375 -9.674 -13.154 1.00 0.00 C ATOM 548 CG TYR B 16 2.361 -10.678 -13.667 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.988 -10.463 -13.428 1.00 0.00 C ATOM 550 CD2 TYR B 16 2.778 -11.826 -14.369 1.00 0.00 C ATOM 551 CE1 TYR B 16 0.030 -11.375 -13.908 1.00 0.00 C ATOM 552 CE2 TYR B 16 1.824 -12.746 -14.846 1.00 0.00 C ATOM 553 CZ TYR B 16 0.446 -12.516 -14.629 1.00 0.00 C ATOM 554 OH TYR B 16 -0.475 -13.399 -15.098 1.00 0.00 O ATOM 0 H TYR B 16 4.693 -8.041 -11.957 1.00 0.00 H new ATOM 0 HA TYR B 16 2.918 -10.069 -11.073 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.957 -8.671 -13.242 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.260 -9.708 -13.789 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.670 -9.593 -12.873 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.830 -12.001 -14.542 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.020 -11.203 -13.726 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.146 -13.629 -15.379 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.054 -13.993 -15.754 1.00 0.00 H new ATOM 564 N LEU B 17 5.950 -11.111 -11.837 1.00 0.00 N ATOM 565 CA LEU B 17 6.891 -12.223 -11.644 1.00 0.00 C ATOM 566 C LEU B 17 7.003 -12.603 -10.154 1.00 0.00 C ATOM 567 O LEU B 17 6.991 -13.790 -9.821 1.00 0.00 O ATOM 568 CB LEU B 17 8.247 -11.831 -12.267 1.00 0.00 C ATOM 569 CG LEU B 17 9.169 -12.968 -12.743 1.00 0.00 C ATOM 570 CD1 LEU B 17 9.605 -13.934 -11.641 1.00 0.00 C ATOM 571 CD2 LEU B 17 8.564 -13.771 -13.895 1.00 0.00 C ATOM 0 H LEU B 17 6.395 -10.262 -12.187 1.00 0.00 H new ATOM 0 HA LEU B 17 6.527 -13.118 -12.149 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.050 -11.180 -13.119 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.795 -11.239 -11.534 1.00 0.00 H new ATOM 0 HG LEU B 17 10.059 -12.443 -13.090 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.252 -14.702 -12.065 1.00 0.00 H new ATOM 0 HD12 LEU B 17 10.149 -13.386 -10.871 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.726 -14.403 -11.200 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.256 -14.560 -14.191 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.622 -14.216 -13.573 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.382 -13.110 -14.743 1.00 0.00 H new ATOM 583 N VAL B 18 7.030 -11.617 -9.249 1.00 0.00 N ATOM 584 CA VAL B 18 7.123 -11.855 -7.794 1.00 0.00 C ATOM 585 C VAL B 18 5.797 -12.371 -7.218 1.00 0.00 C ATOM 586 O VAL B 18 5.811 -13.254 -6.357 1.00 0.00 O ATOM 587 CB VAL B 18 7.638 -10.602 -7.055 1.00 0.00 C ATOM 588 CG1 VAL B 18 7.508 -10.726 -5.531 1.00 0.00 C ATOM 589 CG2 VAL B 18 9.123 -10.389 -7.366 1.00 0.00 C ATOM 0 H VAL B 18 6.988 -10.629 -9.500 1.00 0.00 H new ATOM 0 HA VAL B 18 7.858 -12.644 -7.632 1.00 0.00 H new ATOM 0 HB VAL B 18 7.028 -9.767 -7.400 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.884 -9.818 -5.059 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.460 -10.866 -5.265 1.00 0.00 H new ATOM 0 HG13 VAL B 18 8.087 -11.582 -5.185 1.00 0.00 H new ATOM 0 HG21 VAL B 18 9.481 -9.503 -6.842 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.692 -11.259 -7.038 1.00 0.00 H new ATOM 0 HG23 VAL B 18 9.254 -10.253 -8.440 1.00 0.00 H new ATOM 599 N CYS B 19 4.654 -11.901 -7.725 1.00 0.00 N ATOM 600 CA CYS B 19 3.340 -12.442 -7.378 1.00 0.00 C ATOM 601 C CYS B 19 3.116 -13.844 -7.980 1.00 0.00 C ATOM 602 O CYS B 19 2.385 -14.658 -7.413 1.00 0.00 O ATOM 603 CB CYS B 19 2.261 -11.450 -7.832 1.00 0.00 C ATOM 604 SG CYS B 19 2.362 -9.812 -7.057 1.00 0.00 S ATOM 0 H CYS B 19 4.616 -11.130 -8.392 1.00 0.00 H new ATOM 0 HA CYS B 19 3.282 -12.568 -6.297 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.329 -11.330 -8.913 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.281 -11.878 -7.620 1.00 0.00 H new ATOM 609 N GLY B 20 3.768 -14.141 -9.107 1.00 0.00 N ATOM 610 CA GLY B 20 3.804 -15.450 -9.755 1.00 0.00 C ATOM 611 C GLY B 20 2.445 -15.872 -10.317 1.00 0.00 C ATOM 612 O GLY B 20 1.842 -16.836 -9.848 1.00 0.00 O ATOM 0 H GLY B 20 4.310 -13.441 -9.614 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.536 -15.430 -10.563 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.142 -16.197 -9.037 1.00 0.00 H new ATOM 616 N GLU B 21 1.962 -15.128 -11.319 1.00 0.00 N ATOM 617 CA GLU B 21 0.676 -15.339 -12.013 1.00 0.00 C ATOM 618 C GLU B 21 -0.586 -15.101 -11.144 1.00 0.00 C ATOM 619 O GLU B 21 -1.715 -15.247 -11.622 1.00 0.00 O ATOM 620 CB GLU B 21 0.694 -16.704 -12.737 1.00 0.00 C ATOM 621 CG GLU B 21 -0.147 -16.760 -14.020 1.00 0.00 C ATOM 622 CD GLU B 21 -0.055 -18.152 -14.673 1.00 0.00 C ATOM 623 OE1 GLU B 21 -0.868 -19.048 -14.327 1.00 0.00 O ATOM 624 OE2 GLU B 21 0.821 -18.368 -15.546 1.00 0.00 O ATOM 0 H GLU B 21 2.475 -14.327 -11.688 1.00 0.00 H new ATOM 0 HA GLU B 21 0.584 -14.554 -12.764 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.725 -16.956 -12.984 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.335 -17.470 -12.049 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -1.187 -16.530 -13.789 1.00 0.00 H new ATOM 0 HG3 GLU B 21 0.200 -16.001 -14.721 1.00 0.00 H new ATOM 631 N ARG B 22 -0.425 -14.665 -9.883 1.00 0.00 N ATOM 632 CA ARG B 22 -1.528 -14.267 -8.984 1.00 0.00 C ATOM 633 C ARG B 22 -2.175 -12.925 -9.343 1.00 0.00 C ATOM 634 O ARG B 22 -3.318 -12.677 -8.953 1.00 0.00 O ATOM 635 CB ARG B 22 -0.981 -14.184 -7.547 1.00 0.00 C ATOM 636 CG ARG B 22 -0.846 -15.537 -6.827 1.00 0.00 C ATOM 637 CD ARG B 22 -2.187 -16.225 -6.531 1.00 0.00 C ATOM 638 NE ARG B 22 -3.082 -15.368 -5.729 1.00 0.00 N ATOM 639 CZ ARG B 22 -4.170 -15.727 -5.076 1.00 0.00 C ATOM 640 NH1 ARG B 22 -4.609 -16.954 -5.063 1.00 0.00 N ATOM 641 NH2 ARG B 22 -4.842 -14.834 -4.413 1.00 0.00 N ATOM 0 H ARG B 22 0.494 -14.577 -9.449 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.306 -15.023 -9.088 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.003 -13.703 -7.573 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.637 -13.540 -6.961 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.235 -16.202 -7.437 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.312 -15.386 -5.889 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.677 -16.483 -7.470 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.006 -17.159 -5.999 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.829 -14.381 -5.673 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -4.106 -17.681 -5.572 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -5.456 -17.187 -4.544 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -4.527 -13.864 -4.400 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -5.685 -15.103 -3.905 1.00 0.00 H new ATOM 655 N GLY B 23 -1.456 -12.067 -10.067 1.00 0.00 N ATOM 656 CA GLY B 23 -1.832 -10.671 -10.301 1.00 0.00 C ATOM 657 C GLY B 23 -1.559 -9.776 -9.083 1.00 0.00 C ATOM 658 O GLY B 23 -1.074 -10.228 -8.044 1.00 0.00 O ATOM 0 H GLY B 23 -0.578 -12.327 -10.517 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.280 -10.289 -11.160 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.891 -10.621 -10.555 1.00 0.00 H new ATOM 662 N PHE B 24 -1.855 -8.486 -9.232 1.00 0.00 N ATOM 663 CA PHE B 24 -1.517 -7.426 -8.278 1.00 0.00 C ATOM 664 C PHE B 24 -2.487 -6.228 -8.315 1.00 0.00 C ATOM 665 O PHE B 24 -3.312 -6.091 -9.224 1.00 0.00 O ATOM 666 CB PHE B 24 -0.086 -6.955 -8.591 1.00 0.00 C ATOM 667 CG PHE B 24 0.096 -6.363 -9.985 1.00 0.00 C ATOM 668 CD1 PHE B 24 -0.239 -5.017 -10.239 1.00 0.00 C ATOM 669 CD2 PHE B 24 0.601 -7.160 -11.034 1.00 0.00 C ATOM 670 CE1 PHE B 24 -0.095 -4.478 -11.527 1.00 0.00 C ATOM 671 CE2 PHE B 24 0.747 -6.618 -12.324 1.00 0.00 C ATOM 672 CZ PHE B 24 0.389 -5.282 -12.573 1.00 0.00 C ATOM 0 H PHE B 24 -2.355 -8.135 -10.049 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.598 -7.838 -7.272 1.00 0.00 H new ATOM 0 HB2 PHE B 24 0.207 -6.209 -7.852 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.594 -7.800 -8.477 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.609 -4.396 -9.437 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.876 -8.187 -10.846 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.356 -3.447 -11.714 1.00 0.00 H new ATOM 0 HE2 PHE B 24 1.135 -7.230 -13.125 1.00 0.00 H new ATOM 0 HZ PHE B 24 0.486 -4.873 -13.568 1.00 0.00 H new