USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 446 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 19 GLN :FLIP amide:sc=-0.00319 X(o=-0.19,f=-0.011) USER MOD Set 1.2: A 20 ASN :FLIP amide:sc=-0.00802 F(o=-0.53,f=-0.011) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= -0.398 USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0381) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -71:sc= 0.567 USER MOD Single : A 36 ASN : amide:sc= -0.9 K(o=-0.9,f=-7.3!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 ASN :FLIP amide:sc= -0.92 F(o=-1.9!,f=-0.92) USER MOD Single : A 59 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N ASP A 8 3.194 -7.409 -0.358 1.00 0.00 N ATOM 67 CA ASP A 8 4.166 -6.669 -1.153 1.00 0.00 C ATOM 68 C ASP A 8 4.734 -5.494 -0.363 1.00 0.00 C ATOM 69 O ASP A 8 4.002 -4.586 0.030 1.00 0.00 O ATOM 70 CB ASP A 8 3.522 -6.165 -2.446 1.00 0.00 C ATOM 71 CG ASP A 8 3.653 -7.159 -3.583 1.00 0.00 C ATOM 72 OD1 ASP A 8 4.557 -8.018 -3.520 1.00 0.00 O ATOM 73 OD2 ASP A 8 2.850 -7.079 -4.536 1.00 0.00 O ATOM 0 HA ASP A 8 4.984 -7.345 -1.402 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.467 -5.959 -2.267 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.986 -5.222 -2.736 1.00 0.00 H new ATOM 78 N TYR A 9 6.042 -5.520 -0.132 1.00 0.00 N ATOM 79 CA TYR A 9 6.708 -4.460 0.615 1.00 0.00 C ATOM 80 C TYR A 9 7.124 -3.320 -0.310 1.00 0.00 C ATOM 81 O TYR A 9 7.743 -3.546 -1.351 1.00 0.00 O ATOM 82 CB TYR A 9 7.933 -5.013 1.345 1.00 0.00 C ATOM 83 CG TYR A 9 7.632 -5.514 2.739 1.00 0.00 C ATOM 84 CD1 TYR A 9 6.479 -6.242 3.003 1.00 0.00 C ATOM 85 CD2 TYR A 9 8.502 -5.261 3.792 1.00 0.00 C ATOM 86 CE1 TYR A 9 6.199 -6.702 4.276 1.00 0.00 C ATOM 87 CE2 TYR A 9 8.232 -5.718 5.068 1.00 0.00 C ATOM 88 CZ TYR A 9 7.079 -6.437 5.305 1.00 0.00 C ATOM 89 OH TYR A 9 6.806 -6.894 6.573 1.00 0.00 O ATOM 0 H TYR A 9 6.662 -6.264 -0.452 1.00 0.00 H new ATOM 0 HA TYR A 9 6.003 -4.069 1.349 1.00 0.00 H new ATOM 0 HB2 TYR A 9 8.358 -5.828 0.759 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.693 -4.234 1.404 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.789 -6.452 2.199 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.405 -4.697 3.610 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.297 -7.265 4.464 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.920 -5.513 5.875 1.00 0.00 H new ATOM 0 HH TYR A 9 7.526 -6.623 7.180 1.00 0.00 H new ATOM 99 N CYS A 10 6.781 -2.097 0.078 1.00 0.00 N ATOM 100 CA CYS A 10 7.119 -0.921 -0.716 1.00 0.00 C ATOM 101 C CYS A 10 7.918 0.082 0.111 1.00 0.00 C ATOM 102 O CYS A 10 7.530 0.434 1.225 1.00 0.00 O ATOM 103 CB CYS A 10 5.848 -0.260 -1.252 1.00 0.00 C ATOM 104 SG CYS A 10 4.813 -1.354 -2.251 1.00 0.00 S ATOM 0 H CYS A 10 6.270 -1.894 0.937 1.00 0.00 H new ATOM 0 HA CYS A 10 7.734 -1.244 -1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.261 0.110 -0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.127 0.606 -1.852 1.00 0.00 H new ATOM 0 HG CYS A 10 3.762 -0.706 -2.657 1.00 0.00 H new ATOM 110 N LYS A 11 9.037 0.538 -0.442 1.00 0.00 N ATOM 111 CA LYS A 11 9.892 1.500 0.243 1.00 0.00 C ATOM 112 C LYS A 11 9.446 2.929 -0.048 1.00 0.00 C ATOM 113 O LYS A 11 9.254 3.306 -1.204 1.00 0.00 O ATOM 114 CB LYS A 11 11.350 1.312 -0.184 1.00 0.00 C ATOM 115 CG LYS A 11 12.304 2.304 0.458 1.00 0.00 C ATOM 116 CD LYS A 11 13.730 1.777 0.471 1.00 0.00 C ATOM 117 CE LYS A 11 14.738 2.902 0.646 1.00 0.00 C ATOM 118 NZ LYS A 11 15.047 3.575 -0.647 1.00 0.00 N ATOM 0 H LYS A 11 9.373 0.257 -1.363 1.00 0.00 H new ATOM 0 HA LYS A 11 9.808 1.324 1.315 1.00 0.00 H new ATOM 0 HB2 LYS A 11 11.666 0.300 0.069 1.00 0.00 H new ATOM 0 HB3 LYS A 11 11.417 1.405 -1.268 1.00 0.00 H new ATOM 0 HG2 LYS A 11 12.269 3.248 -0.086 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.982 2.512 1.479 1.00 0.00 H new ATOM 0 HD2 LYS A 11 13.845 1.055 1.279 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.932 1.248 -0.460 1.00 0.00 H new ATOM 0 HE2 LYS A 11 14.346 3.634 1.352 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.656 2.503 1.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.671 4.389 -0.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 15.522 2.903 -1.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.164 3.904 -1.087 1.00 0.00 H new ATOM 132 N VAL A 12 9.285 3.720 1.007 1.00 0.00 N ATOM 133 CA VAL A 12 8.864 5.109 0.864 1.00 0.00 C ATOM 134 C VAL A 12 10.062 6.027 0.653 1.00 0.00 C ATOM 135 O VAL A 12 10.836 6.278 1.578 1.00 0.00 O ATOM 136 CB VAL A 12 8.076 5.587 2.099 1.00 0.00 C ATOM 137 CG1 VAL A 12 7.681 7.048 1.948 1.00 0.00 C ATOM 138 CG2 VAL A 12 6.849 4.714 2.318 1.00 0.00 C ATOM 0 H VAL A 12 9.440 3.423 1.971 1.00 0.00 H new ATOM 0 HA VAL A 12 8.216 5.155 -0.011 1.00 0.00 H new ATOM 0 HB VAL A 12 8.718 5.498 2.975 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.125 7.368 2.830 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.578 7.658 1.843 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.056 7.166 1.063 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.304 5.065 3.194 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.202 4.769 1.442 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.161 3.681 2.475 1.00 0.00 H new ATOM 148 N ILE A 13 10.209 6.527 -0.569 1.00 0.00 N ATOM 149 CA ILE A 13 11.312 7.420 -0.902 1.00 0.00 C ATOM 150 C ILE A 13 10.890 8.881 -0.790 1.00 0.00 C ATOM 151 O ILE A 13 11.697 9.748 -0.454 1.00 0.00 O ATOM 152 CB ILE A 13 11.840 7.157 -2.324 1.00 0.00 C ATOM 153 CG1 ILE A 13 10.691 7.192 -3.333 1.00 0.00 C ATOM 154 CG2 ILE A 13 12.562 5.819 -2.382 1.00 0.00 C ATOM 155 CD1 ILE A 13 9.982 5.865 -3.489 1.00 0.00 C ATOM 0 H ILE A 13 9.578 6.329 -1.345 1.00 0.00 H new ATOM 0 HA ILE A 13 12.108 7.219 -0.185 1.00 0.00 H new ATOM 0 HB ILE A 13 12.550 7.943 -2.583 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.968 7.946 -3.022 1.00 0.00 H new ATOM 0 HG13 ILE A 13 11.079 7.503 -4.303 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.929 5.647 -3.394 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.402 5.828 -1.688 1.00 0.00 H new ATOM 0 HG23 ILE A 13 11.872 5.021 -2.106 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.179 5.965 -4.220 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.692 5.111 -3.830 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.563 5.561 -2.530 1.00 0.00 H new ATOM 167 N PHE A 14 9.619 9.147 -1.073 1.00 0.00 N ATOM 168 CA PHE A 14 9.089 10.504 -1.004 1.00 0.00 C ATOM 169 C PHE A 14 8.157 10.663 0.194 1.00 0.00 C ATOM 170 O PHE A 14 7.158 9.957 0.334 1.00 0.00 O ATOM 171 CB PHE A 14 8.342 10.848 -2.294 1.00 0.00 C ATOM 172 CG PHE A 14 9.252 11.143 -3.453 1.00 0.00 C ATOM 173 CD1 PHE A 14 9.865 12.379 -3.573 1.00 0.00 C ATOM 174 CD2 PHE A 14 9.493 10.183 -4.422 1.00 0.00 C ATOM 175 CE1 PHE A 14 10.703 12.653 -4.638 1.00 0.00 C ATOM 176 CE2 PHE A 14 10.331 10.451 -5.489 1.00 0.00 C ATOM 177 CZ PHE A 14 10.935 11.688 -5.597 1.00 0.00 C ATOM 0 H PHE A 14 8.937 8.441 -1.352 1.00 0.00 H new ATOM 0 HA PHE A 14 9.928 11.190 -0.884 1.00 0.00 H new ATOM 0 HB2 PHE A 14 7.688 10.017 -2.558 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.703 11.713 -2.115 1.00 0.00 H new ATOM 0 HD1 PHE A 14 9.686 13.138 -2.826 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.021 9.215 -4.343 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.175 13.621 -4.719 1.00 0.00 H new ATOM 0 HE2 PHE A 14 10.513 9.694 -6.237 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.588 11.900 -6.431 1.00 0.00 H new ATOM 187 N PRO A 15 8.491 11.613 1.080 1.00 0.00 N ATOM 188 CA PRO A 15 7.698 11.888 2.282 1.00 0.00 C ATOM 189 C PRO A 15 6.353 12.527 1.955 1.00 0.00 C ATOM 190 O PRO A 15 6.273 13.443 1.137 1.00 0.00 O ATOM 191 CB PRO A 15 8.576 12.862 3.071 1.00 0.00 C ATOM 192 CG PRO A 15 9.425 13.525 2.042 1.00 0.00 C ATOM 193 CD PRO A 15 9.668 12.492 0.977 1.00 0.00 C ATOM 0 HA PRO A 15 7.454 10.976 2.827 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.972 13.589 3.614 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.184 12.338 3.809 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.925 14.401 1.629 1.00 0.00 H new ATOM 0 HG3 PRO A 15 10.365 13.869 2.474 1.00 0.00 H new ATOM 0 HD2 PRO A 15 9.746 12.945 -0.011 1.00 0.00 H new ATOM 0 HD3 PRO A 15 10.595 11.945 1.151 1.00 0.00 H new ATOM 201 N TYR A 16 5.299 12.040 2.600 1.00 0.00 N ATOM 202 CA TYR A 16 3.957 12.563 2.376 1.00 0.00 C ATOM 203 C TYR A 16 3.158 12.587 3.676 1.00 0.00 C ATOM 204 O TYR A 16 3.305 11.707 4.523 1.00 0.00 O ATOM 205 CB TYR A 16 3.225 11.720 1.331 1.00 0.00 C ATOM 206 CG TYR A 16 1.881 12.284 0.930 1.00 0.00 C ATOM 207 CD1 TYR A 16 1.790 13.477 0.224 1.00 0.00 C ATOM 208 CD2 TYR A 16 0.703 11.625 1.257 1.00 0.00 C ATOM 209 CE1 TYR A 16 0.564 13.997 -0.144 1.00 0.00 C ATOM 210 CE2 TYR A 16 -0.527 12.136 0.892 1.00 0.00 C ATOM 211 CZ TYR A 16 -0.591 13.323 0.191 1.00 0.00 C ATOM 212 OH TYR A 16 -1.815 13.837 -0.173 1.00 0.00 O ATOM 0 H TYR A 16 5.348 11.284 3.282 1.00 0.00 H new ATOM 0 HA TYR A 16 4.050 13.585 2.008 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.852 11.632 0.444 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.084 10.713 1.723 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.693 14.007 -0.042 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.750 10.696 1.806 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.511 14.927 -0.691 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.433 11.610 1.154 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.527 13.240 0.139 1.00 0.00 H new ATOM 222 N GLU A 17 2.311 13.601 3.824 1.00 0.00 N ATOM 223 CA GLU A 17 1.489 13.741 5.020 1.00 0.00 C ATOM 224 C GLU A 17 0.019 13.480 4.703 1.00 0.00 C ATOM 225 O GLU A 17 -0.527 14.026 3.744 1.00 0.00 O ATOM 226 CB GLU A 17 1.652 15.139 5.618 1.00 0.00 C ATOM 227 CG GLU A 17 2.827 15.259 6.574 1.00 0.00 C ATOM 228 CD GLU A 17 2.457 14.902 8.001 1.00 0.00 C ATOM 229 OE1 GLU A 17 2.023 15.806 8.745 1.00 0.00 O ATOM 230 OE2 GLU A 17 2.603 13.719 8.372 1.00 0.00 O ATOM 0 H GLU A 17 2.176 14.337 3.131 1.00 0.00 H new ATOM 0 HA GLU A 17 1.823 13.002 5.748 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.778 15.859 4.809 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.737 15.409 6.145 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.633 14.606 6.237 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.210 16.279 6.546 1.00 0.00 H new ATOM 237 N ALA A 18 -0.616 12.640 5.515 1.00 0.00 N ATOM 238 CA ALA A 18 -2.022 12.308 5.322 1.00 0.00 C ATOM 239 C ALA A 18 -2.922 13.464 5.744 1.00 0.00 C ATOM 240 O ALA A 18 -3.120 13.705 6.935 1.00 0.00 O ATOM 241 CB ALA A 18 -2.377 11.048 6.099 1.00 0.00 C ATOM 0 H ALA A 18 -0.179 12.178 6.312 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.185 12.125 4.260 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.430 10.811 5.946 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.764 10.219 5.747 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.192 11.211 7.161 1.00 0.00 H new ATOM 247 N GLN A 19 -3.464 14.175 4.761 1.00 0.00 N ATOM 248 CA GLN A 19 -4.342 15.307 5.032 1.00 0.00 C ATOM 249 C GLN A 19 -5.560 14.870 5.839 1.00 0.00 C ATOM 250 O GLN A 19 -6.022 15.590 6.723 1.00 0.00 O ATOM 251 CB GLN A 19 -4.790 15.957 3.722 1.00 0.00 C ATOM 252 CG GLN A 19 -5.608 15.034 2.833 1.00 0.00 C ATOM 253 CD GLN A 19 -6.322 15.776 1.721 1.00 0.00 C ATOM 254 OE1 GLN A 19 -7.091 16.795 2.087 1.00 0.00 O flip ATOM 255 NE2 GLN A 19 -6.184 15.438 0.545 1.00 0.00 N flip ATOM 0 H GLN A 19 -3.311 13.987 3.770 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.783 16.036 5.618 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.380 16.845 3.950 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.910 16.291 3.172 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -4.952 14.279 2.398 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.342 14.506 3.442 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.583 14.649 0.308 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.671 15.947 -0.193 1.00 0.00 H new ATOM 264 N ASN A 20 -6.076 13.685 5.528 1.00 0.00 N ATOM 265 CA ASN A 20 -7.242 13.152 6.224 1.00 0.00 C ATOM 266 C ASN A 20 -6.965 11.748 6.751 1.00 0.00 C ATOM 267 O ASN A 20 -5.921 11.161 6.467 1.00 0.00 O ATOM 268 CB ASN A 20 -8.453 13.129 5.289 1.00 0.00 C ATOM 269 CG ASN A 20 -9.016 14.514 5.038 1.00 0.00 C ATOM 270 OD1 ASN A 20 -8.795 15.034 3.836 1.00 0.00 O flip ATOM 271 ND2 ASN A 20 -9.644 15.110 5.914 1.00 0.00 N flip ATOM 0 H ASN A 20 -5.705 13.076 4.799 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.458 13.803 7.071 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.166 12.679 4.339 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.229 12.497 5.720 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.790 14.673 6.824 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.018 16.041 5.730 1.00 0.00 H new ATOM 278 N ASP A 21 -7.908 11.215 7.521 1.00 0.00 N ATOM 279 CA ASP A 21 -7.768 9.878 8.087 1.00 0.00 C ATOM 280 C ASP A 21 -7.539 8.844 6.989 1.00 0.00 C ATOM 281 O ASP A 21 -6.664 7.985 7.105 1.00 0.00 O ATOM 282 CB ASP A 21 -9.011 9.512 8.899 1.00 0.00 C ATOM 283 CG ASP A 21 -9.601 10.705 9.624 1.00 0.00 C ATOM 284 OD1 ASP A 21 -8.821 11.512 10.171 1.00 0.00 O ATOM 285 OD2 ASP A 21 -10.844 10.832 9.646 1.00 0.00 O ATOM 0 H ASP A 21 -8.777 11.688 7.767 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.900 9.879 8.747 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -9.763 9.086 8.235 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.753 8.741 9.625 1.00 0.00 H new ATOM 290 N ASP A 22 -8.330 8.932 5.926 1.00 0.00 N ATOM 291 CA ASP A 22 -8.214 8.004 4.807 1.00 0.00 C ATOM 292 C ASP A 22 -6.755 7.815 4.407 1.00 0.00 C ATOM 293 O ASP A 22 -6.228 6.704 4.452 1.00 0.00 O ATOM 294 CB ASP A 22 -9.023 8.510 3.612 1.00 0.00 C ATOM 295 CG ASP A 22 -10.374 9.064 4.019 1.00 0.00 C ATOM 296 OD1 ASP A 22 -10.448 10.266 4.350 1.00 0.00 O ATOM 297 OD2 ASP A 22 -11.358 8.295 4.005 1.00 0.00 O ATOM 0 H ASP A 22 -9.059 9.637 5.815 1.00 0.00 H new ATOM 0 HA ASP A 22 -8.612 7.040 5.123 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -8.457 9.285 3.096 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.167 7.695 2.903 1.00 0.00 H new ATOM 302 N GLU A 23 -6.107 8.909 4.015 1.00 0.00 N ATOM 303 CA GLU A 23 -4.709 8.862 3.605 1.00 0.00 C ATOM 304 C GLU A 23 -3.824 8.363 4.744 1.00 0.00 C ATOM 305 O GLU A 23 -4.175 8.488 5.918 1.00 0.00 O ATOM 306 CB GLU A 23 -4.241 10.246 3.150 1.00 0.00 C ATOM 307 CG GLU A 23 -4.792 10.659 1.795 1.00 0.00 C ATOM 308 CD GLU A 23 -4.031 10.035 0.641 1.00 0.00 C ATOM 309 OE1 GLU A 23 -2.792 9.919 0.740 1.00 0.00 O ATOM 310 OE2 GLU A 23 -4.676 9.662 -0.361 1.00 0.00 O ATOM 0 H GLU A 23 -6.528 9.837 3.973 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.625 8.165 2.771 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.539 10.984 3.895 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.152 10.257 3.109 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -5.842 10.372 1.731 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.753 11.745 1.707 1.00 0.00 H new ATOM 317 N LEU A 24 -2.676 7.798 4.389 1.00 0.00 N ATOM 318 CA LEU A 24 -1.740 7.280 5.381 1.00 0.00 C ATOM 319 C LEU A 24 -0.499 8.162 5.472 1.00 0.00 C ATOM 320 O LEU A 24 -0.082 8.771 4.486 1.00 0.00 O ATOM 321 CB LEU A 24 -1.336 5.847 5.030 1.00 0.00 C ATOM 322 CG LEU A 24 -0.147 5.276 5.804 1.00 0.00 C ATOM 323 CD1 LEU A 24 -0.610 4.656 7.113 1.00 0.00 C ATOM 324 CD2 LEU A 24 0.596 4.250 4.960 1.00 0.00 C ATOM 0 H LEU A 24 -2.371 7.687 3.422 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.238 7.284 6.351 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.196 5.198 5.194 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.104 5.806 3.966 1.00 0.00 H new ATOM 0 HG LEU A 24 0.537 6.092 6.034 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.250 4.255 7.650 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.097 5.416 7.724 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.315 3.851 6.905 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.439 3.854 5.527 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.080 3.436 4.699 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.962 4.724 4.049 1.00 0.00 H new ATOM 336 N THR A 25 0.090 8.226 6.663 1.00 0.00 N ATOM 337 CA THR A 25 1.284 9.032 6.883 1.00 0.00 C ATOM 338 C THR A 25 2.550 8.212 6.662 1.00 0.00 C ATOM 339 O THR A 25 2.850 7.299 7.431 1.00 0.00 O ATOM 340 CB THR A 25 1.309 9.622 8.305 1.00 0.00 C ATOM 341 OG1 THR A 25 0.122 10.388 8.539 1.00 0.00 O ATOM 342 CG2 THR A 25 2.534 10.502 8.505 1.00 0.00 C ATOM 0 H THR A 25 -0.241 7.729 7.490 1.00 0.00 H new ATOM 0 HA THR A 25 1.252 9.847 6.160 1.00 0.00 H new ATOM 0 HB THR A 25 1.354 8.797 9.016 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.145 10.758 9.446 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.530 10.907 9.517 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.436 9.909 8.356 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.515 11.321 7.786 1.00 0.00 H new ATOM 350 N ILE A 26 3.288 8.545 5.609 1.00 0.00 N ATOM 351 CA ILE A 26 4.523 7.839 5.289 1.00 0.00 C ATOM 352 C ILE A 26 5.720 8.784 5.320 1.00 0.00 C ATOM 353 O ILE A 26 5.650 9.909 4.825 1.00 0.00 O ATOM 354 CB ILE A 26 4.447 7.171 3.903 1.00 0.00 C ATOM 355 CG1 ILE A 26 4.231 8.225 2.816 1.00 0.00 C ATOM 356 CG2 ILE A 26 3.332 6.136 3.875 1.00 0.00 C ATOM 357 CD1 ILE A 26 4.242 7.657 1.414 1.00 0.00 C ATOM 0 H ILE A 26 3.053 9.299 4.963 1.00 0.00 H new ATOM 0 HA ILE A 26 4.651 7.068 6.049 1.00 0.00 H new ATOM 0 HB ILE A 26 5.392 6.664 3.708 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.278 8.724 2.990 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.008 8.985 2.898 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.290 5.672 2.889 1.00 0.00 H new ATOM 0 HG22 ILE A 26 3.526 5.372 4.628 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.380 6.621 4.088 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.083 8.460 0.695 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.204 7.182 1.221 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.447 6.918 1.314 1.00 0.00 H new ATOM 369 N LYS A 27 6.818 8.319 5.904 1.00 0.00 N ATOM 370 CA LYS A 27 8.033 9.120 5.998 1.00 0.00 C ATOM 371 C LYS A 27 9.154 8.508 5.165 1.00 0.00 C ATOM 372 O LYS A 27 9.107 7.329 4.815 1.00 0.00 O ATOM 373 CB LYS A 27 8.477 9.241 7.458 1.00 0.00 C ATOM 374 CG LYS A 27 7.462 9.941 8.346 1.00 0.00 C ATOM 375 CD LYS A 27 6.392 8.979 8.834 1.00 0.00 C ATOM 376 CE LYS A 27 6.813 8.282 10.118 1.00 0.00 C ATOM 377 NZ LYS A 27 5.690 7.517 10.728 1.00 0.00 N ATOM 0 H LYS A 27 6.892 7.391 6.320 1.00 0.00 H new ATOM 0 HA LYS A 27 7.814 10.114 5.607 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.668 8.244 7.855 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.420 9.786 7.498 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.971 10.385 9.201 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.995 10.757 7.794 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.462 9.522 9.002 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.192 8.235 8.063 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.642 7.606 9.909 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.177 9.022 10.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.017 7.057 11.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.909 8.166 10.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.359 6.793 10.058 1.00 0.00 H new ATOM 391 N GLU A 28 10.162 9.316 4.851 1.00 0.00 N ATOM 392 CA GLU A 28 11.295 8.852 4.059 1.00 0.00 C ATOM 393 C GLU A 28 12.079 7.778 4.808 1.00 0.00 C ATOM 394 O GLU A 28 12.590 8.017 5.901 1.00 0.00 O ATOM 395 CB GLU A 28 12.216 10.023 3.712 1.00 0.00 C ATOM 396 CG GLU A 28 13.142 9.743 2.540 1.00 0.00 C ATOM 397 CD GLU A 28 14.095 10.889 2.261 1.00 0.00 C ATOM 398 OE1 GLU A 28 13.612 12.000 1.958 1.00 0.00 O ATOM 399 OE2 GLU A 28 15.322 10.675 2.346 1.00 0.00 O ATOM 0 H GLU A 28 10.217 10.295 5.133 1.00 0.00 H new ATOM 0 HA GLU A 28 10.908 8.418 3.137 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.607 10.897 3.482 1.00 0.00 H new ATOM 0 HB3 GLU A 28 12.816 10.274 4.587 1.00 0.00 H new ATOM 0 HG2 GLU A 28 13.717 8.839 2.744 1.00 0.00 H new ATOM 0 HG3 GLU A 28 12.545 9.547 1.649 1.00 0.00 H new ATOM 406 N GLY A 29 12.168 6.594 4.210 1.00 0.00 N ATOM 407 CA GLY A 29 12.890 5.501 4.834 1.00 0.00 C ATOM 408 C GLY A 29 11.993 4.624 5.685 1.00 0.00 C ATOM 409 O GLY A 29 12.350 4.260 6.805 1.00 0.00 O ATOM 0 H GLY A 29 11.753 6.372 3.305 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.361 4.893 4.062 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.691 5.905 5.453 1.00 0.00 H new ATOM 413 N ASP A 30 10.823 4.285 5.153 1.00 0.00 N ATOM 414 CA ASP A 30 9.871 3.446 5.872 1.00 0.00 C ATOM 415 C ASP A 30 9.116 2.536 4.909 1.00 0.00 C ATOM 416 O ASP A 30 8.509 3.002 3.944 1.00 0.00 O ATOM 417 CB ASP A 30 8.884 4.314 6.654 1.00 0.00 C ATOM 418 CG ASP A 30 9.511 4.937 7.886 1.00 0.00 C ATOM 419 OD1 ASP A 30 10.495 5.690 7.734 1.00 0.00 O ATOM 420 OD2 ASP A 30 9.017 4.670 9.002 1.00 0.00 O ATOM 0 H ASP A 30 10.512 4.578 4.227 1.00 0.00 H new ATOM 0 HA ASP A 30 10.428 2.823 6.572 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.505 5.103 6.005 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.029 3.708 6.952 1.00 0.00 H new ATOM 425 N ILE A 31 9.157 1.235 5.178 1.00 0.00 N ATOM 426 CA ILE A 31 8.476 0.259 4.336 1.00 0.00 C ATOM 427 C ILE A 31 7.051 0.015 4.819 1.00 0.00 C ATOM 428 O ILE A 31 6.815 -0.193 6.010 1.00 0.00 O ATOM 429 CB ILE A 31 9.232 -1.082 4.304 1.00 0.00 C ATOM 430 CG1 ILE A 31 10.596 -0.908 3.632 1.00 0.00 C ATOM 431 CG2 ILE A 31 8.410 -2.137 3.579 1.00 0.00 C ATOM 432 CD1 ILE A 31 11.651 -0.327 4.548 1.00 0.00 C ATOM 0 H ILE A 31 9.655 0.833 5.972 1.00 0.00 H new ATOM 0 HA ILE A 31 8.449 0.676 3.329 1.00 0.00 H new ATOM 0 HB ILE A 31 9.392 -1.416 5.329 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.938 -1.876 3.266 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.484 -0.260 2.763 1.00 0.00 H new ATOM 0 HG21 ILE A 31 8.958 -3.079 3.565 1.00 0.00 H new ATOM 0 HG22 ILE A 31 7.461 -2.277 4.096 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.221 -1.812 2.556 1.00 0.00 H new ATOM 0 HD11 ILE A 31 12.592 -0.232 4.005 1.00 0.00 H new ATOM 0 HD12 ILE A 31 11.331 0.656 4.895 1.00 0.00 H new ATOM 0 HD13 ILE A 31 11.792 -0.986 5.405 1.00 0.00 H new ATOM 444 N VAL A 32 6.103 0.040 3.888 1.00 0.00 N ATOM 445 CA VAL A 32 4.700 -0.182 4.218 1.00 0.00 C ATOM 446 C VAL A 32 4.165 -1.433 3.531 1.00 0.00 C ATOM 447 O VAL A 32 4.283 -1.587 2.315 1.00 0.00 O ATOM 448 CB VAL A 32 3.831 1.024 3.813 1.00 0.00 C ATOM 449 CG1 VAL A 32 2.380 0.790 4.202 1.00 0.00 C ATOM 450 CG2 VAL A 32 4.363 2.300 4.448 1.00 0.00 C ATOM 0 H VAL A 32 6.281 0.212 2.898 1.00 0.00 H new ATOM 0 HA VAL A 32 4.646 -0.313 5.299 1.00 0.00 H new ATOM 0 HB VAL A 32 3.878 1.137 2.730 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.781 1.652 3.908 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.007 -0.101 3.696 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.310 0.651 5.281 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.738 3.142 4.152 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.347 2.200 5.533 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.386 2.473 4.115 1.00 0.00 H new ATOM 460 N THR A 33 3.575 -2.327 4.318 1.00 0.00 N ATOM 461 CA THR A 33 3.022 -3.567 3.786 1.00 0.00 C ATOM 462 C THR A 33 1.771 -3.299 2.957 1.00 0.00 C ATOM 463 O THR A 33 0.757 -2.831 3.477 1.00 0.00 O ATOM 464 CB THR A 33 2.674 -4.556 4.915 1.00 0.00 C ATOM 465 OG1 THR A 33 3.840 -4.837 5.697 1.00 0.00 O ATOM 466 CG2 THR A 33 2.115 -5.851 4.345 1.00 0.00 C ATOM 0 H THR A 33 3.468 -2.216 5.326 1.00 0.00 H new ATOM 0 HA THR A 33 3.789 -4.009 3.150 1.00 0.00 H new ATOM 0 HB THR A 33 1.914 -4.098 5.549 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.458 -5.391 5.176 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.876 -6.534 5.160 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.211 -5.637 3.774 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.856 -6.311 3.691 1.00 0.00 H new ATOM 474 N LEU A 34 1.849 -3.599 1.665 1.00 0.00 N ATOM 475 CA LEU A 34 0.722 -3.391 0.763 1.00 0.00 C ATOM 476 C LEU A 34 -0.494 -4.193 1.216 1.00 0.00 C ATOM 477 O LEU A 34 -0.457 -5.423 1.261 1.00 0.00 O ATOM 478 CB LEU A 34 1.105 -3.788 -0.664 1.00 0.00 C ATOM 479 CG LEU A 34 0.403 -3.022 -1.786 1.00 0.00 C ATOM 480 CD1 LEU A 34 0.703 -1.534 -1.685 1.00 0.00 C ATOM 481 CD2 LEU A 34 0.824 -3.562 -3.145 1.00 0.00 C ATOM 0 H LEU A 34 2.680 -3.987 1.219 1.00 0.00 H new ATOM 0 HA LEU A 34 0.464 -2.332 0.783 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.181 -3.657 -0.780 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.898 -4.850 -0.792 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.673 -3.163 -1.679 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.195 -1.005 -2.491 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.351 -1.156 -0.725 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.778 -1.373 -1.766 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.315 -3.005 -3.931 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.902 -3.452 -3.262 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.557 -4.616 -3.216 1.00 0.00 H new ATOM 493 N ILE A 35 -1.570 -3.488 1.550 1.00 0.00 N ATOM 494 CA ILE A 35 -2.798 -4.135 1.996 1.00 0.00 C ATOM 495 C ILE A 35 -3.616 -4.640 0.812 1.00 0.00 C ATOM 496 O ILE A 35 -3.954 -5.820 0.737 1.00 0.00 O ATOM 497 CB ILE A 35 -3.666 -3.177 2.834 1.00 0.00 C ATOM 498 CG1 ILE A 35 -2.937 -2.789 4.123 1.00 0.00 C ATOM 499 CG2 ILE A 35 -5.008 -3.820 3.151 1.00 0.00 C ATOM 500 CD1 ILE A 35 -2.880 -3.904 5.144 1.00 0.00 C ATOM 0 H ILE A 35 -1.616 -2.469 1.520 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.501 -4.981 2.616 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.846 -2.272 2.254 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.921 -2.480 3.877 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.434 -1.926 4.566 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.610 -3.131 3.744 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.529 -4.051 2.222 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.847 -4.739 3.715 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.349 -3.558 6.031 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.893 -4.198 5.419 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.356 -4.760 4.719 1.00 0.00 H new ATOM 512 N ASN A 36 -3.928 -3.737 -0.112 1.00 0.00 N ATOM 513 CA ASN A 36 -4.705 -4.091 -1.294 1.00 0.00 C ATOM 514 C ASN A 36 -4.373 -3.165 -2.460 1.00 0.00 C ATOM 515 O ASN A 36 -4.102 -1.979 -2.269 1.00 0.00 O ATOM 516 CB ASN A 36 -6.202 -4.023 -0.985 1.00 0.00 C ATOM 517 CG ASN A 36 -7.047 -4.649 -2.077 1.00 0.00 C ATOM 518 OD1 ASN A 36 -6.527 -5.106 -3.095 1.00 0.00 O ATOM 519 ND2 ASN A 36 -8.359 -4.672 -1.871 1.00 0.00 N ATOM 0 H ASN A 36 -3.655 -2.755 -0.065 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.445 -5.111 -1.577 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.399 -4.531 -0.041 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.496 -2.982 -0.854 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.978 -5.080 -2.571 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.747 -4.282 -1.012 1.00 0.00 H new ATOM 526 N LYS A 37 -4.397 -3.715 -3.670 1.00 0.00 N ATOM 527 CA LYS A 37 -4.101 -2.940 -4.869 1.00 0.00 C ATOM 528 C LYS A 37 -5.200 -1.919 -5.143 1.00 0.00 C ATOM 529 O LYS A 37 -6.291 -2.001 -4.577 1.00 0.00 O ATOM 530 CB LYS A 37 -3.940 -3.869 -6.075 1.00 0.00 C ATOM 531 CG LYS A 37 -2.717 -4.765 -5.993 1.00 0.00 C ATOM 532 CD LYS A 37 -2.226 -5.164 -7.375 1.00 0.00 C ATOM 533 CE LYS A 37 -0.758 -5.563 -7.351 1.00 0.00 C ATOM 534 NZ LYS A 37 -0.562 -6.920 -6.770 1.00 0.00 N ATOM 0 H LYS A 37 -4.619 -4.695 -3.846 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.166 -2.405 -4.703 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.830 -4.491 -6.165 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.879 -3.267 -6.981 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.921 -4.248 -5.458 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.958 -5.660 -5.419 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.824 -5.995 -7.749 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.367 -4.333 -8.066 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.359 -5.541 -8.365 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.193 -4.834 -6.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.451 -7.155 -6.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.920 -6.935 -5.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.080 -7.619 -7.339 1.00 0.00 H new ATOM 548 N ASP A 38 -4.907 -0.960 -6.013 1.00 0.00 N ATOM 549 CA ASP A 38 -5.872 0.076 -6.364 1.00 0.00 C ATOM 550 C ASP A 38 -6.599 -0.275 -7.659 1.00 0.00 C ATOM 551 O ASP A 38 -6.135 -1.111 -8.436 1.00 0.00 O ATOM 552 CB ASP A 38 -5.172 1.428 -6.507 1.00 0.00 C ATOM 553 CG ASP A 38 -6.153 2.575 -6.651 1.00 0.00 C ATOM 554 OD1 ASP A 38 -6.902 2.840 -5.686 1.00 0.00 O ATOM 555 OD2 ASP A 38 -6.171 3.209 -7.726 1.00 0.00 O ATOM 0 H ASP A 38 -4.009 -0.878 -6.489 1.00 0.00 H new ATOM 0 HA ASP A 38 -6.607 0.140 -5.562 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.541 1.601 -5.636 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.515 1.404 -7.377 1.00 0.00 H new ATOM 560 N CYS A 39 -7.739 0.368 -7.884 1.00 0.00 N ATOM 561 CA CYS A 39 -8.531 0.123 -9.085 1.00 0.00 C ATOM 562 C CYS A 39 -7.672 0.252 -10.338 1.00 0.00 C ATOM 563 O CYS A 39 -6.578 0.816 -10.298 1.00 0.00 O ATOM 564 CB CYS A 39 -9.706 1.100 -9.154 1.00 0.00 C ATOM 565 SG CYS A 39 -11.190 0.532 -8.291 1.00 0.00 S ATOM 0 H CYS A 39 -8.136 1.063 -7.251 1.00 0.00 H new ATOM 0 HA CYS A 39 -8.917 -0.895 -9.035 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -9.396 2.055 -8.731 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -9.954 1.280 -10.200 1.00 0.00 H new ATOM 0 HG CYS A 39 -12.127 1.426 -8.404 1.00 0.00 H new ATOM 571 N ILE A 40 -8.174 -0.275 -11.450 1.00 0.00 N ATOM 572 CA ILE A 40 -7.452 -0.219 -12.715 1.00 0.00 C ATOM 573 C ILE A 40 -6.621 1.055 -12.818 1.00 0.00 C ATOM 574 O ILE A 40 -5.564 1.070 -13.449 1.00 0.00 O ATOM 575 CB ILE A 40 -8.415 -0.289 -13.916 1.00 0.00 C ATOM 576 CG1 ILE A 40 -9.332 -1.507 -13.791 1.00 0.00 C ATOM 577 CG2 ILE A 40 -7.632 -0.339 -15.219 1.00 0.00 C ATOM 578 CD1 ILE A 40 -10.617 -1.221 -13.046 1.00 0.00 C ATOM 0 H ILE A 40 -9.078 -0.745 -11.500 1.00 0.00 H new ATOM 0 HA ILE A 40 -6.790 -1.084 -12.739 1.00 0.00 H new ATOM 0 HB ILE A 40 -9.034 0.608 -13.921 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.574 -1.874 -14.789 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -8.795 -2.305 -13.279 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -8.325 -0.388 -16.059 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.017 0.556 -15.308 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.992 -1.221 -15.225 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -11.218 -2.129 -12.995 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -10.385 -0.883 -12.036 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -11.176 -0.445 -13.569 1.00 0.00 H new ATOM 590 N ASP A 41 -7.104 2.122 -12.191 1.00 0.00 N ATOM 591 CA ASP A 41 -6.404 3.402 -12.209 1.00 0.00 C ATOM 592 C ASP A 41 -5.117 3.328 -11.394 1.00 0.00 C ATOM 593 O ASP A 41 -5.135 2.972 -10.215 1.00 0.00 O ATOM 594 CB ASP A 41 -7.306 4.509 -11.662 1.00 0.00 C ATOM 595 CG ASP A 41 -8.578 4.672 -12.471 1.00 0.00 C ATOM 596 OD1 ASP A 41 -8.516 4.522 -13.709 1.00 0.00 O ATOM 597 OD2 ASP A 41 -9.635 4.951 -11.866 1.00 0.00 O ATOM 0 H ASP A 41 -7.977 2.126 -11.664 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.146 3.633 -13.243 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.563 4.286 -10.627 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.758 5.451 -11.658 1.00 0.00 H new ATOM 602 N VAL A 42 -3.999 3.666 -12.030 1.00 0.00 N ATOM 603 CA VAL A 42 -2.703 3.639 -11.364 1.00 0.00 C ATOM 604 C VAL A 42 -2.398 4.976 -10.698 1.00 0.00 C ATOM 605 O VAL A 42 -2.869 6.023 -11.141 1.00 0.00 O ATOM 606 CB VAL A 42 -1.571 3.300 -12.353 1.00 0.00 C ATOM 607 CG1 VAL A 42 -0.243 3.171 -11.621 1.00 0.00 C ATOM 608 CG2 VAL A 42 -1.895 2.025 -13.116 1.00 0.00 C ATOM 0 H VAL A 42 -3.966 3.962 -13.006 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.755 2.861 -10.602 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.484 4.114 -13.072 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.545 2.931 -12.335 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.008 4.113 -11.124 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.313 2.377 -10.878 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.085 1.800 -13.810 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.010 1.200 -12.413 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.823 2.160 -13.672 1.00 0.00 H new ATOM 618 N GLY A 43 -1.606 4.933 -9.631 1.00 0.00 N ATOM 619 CA GLY A 43 -1.251 6.148 -8.921 1.00 0.00 C ATOM 620 C GLY A 43 -1.688 6.120 -7.470 1.00 0.00 C ATOM 621 O GLY A 43 -1.261 6.953 -6.670 1.00 0.00 O ATOM 0 H GLY A 43 -1.204 4.078 -9.246 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.172 6.291 -8.969 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -1.709 7.003 -9.419 1.00 0.00 H new ATOM 625 N TRP A 44 -2.542 5.162 -7.130 1.00 0.00 N ATOM 626 CA TRP A 44 -3.039 5.031 -5.764 1.00 0.00 C ATOM 627 C TRP A 44 -2.798 3.623 -5.231 1.00 0.00 C ATOM 628 O TRP A 44 -2.707 2.666 -5.999 1.00 0.00 O ATOM 629 CB TRP A 44 -4.531 5.363 -5.708 1.00 0.00 C ATOM 630 CG TRP A 44 -4.858 6.720 -6.254 1.00 0.00 C ATOM 631 CD1 TRP A 44 -5.238 7.019 -7.532 1.00 0.00 C ATOM 632 CD2 TRP A 44 -4.834 7.960 -5.540 1.00 0.00 C ATOM 633 NE1 TRP A 44 -5.450 8.371 -7.654 1.00 0.00 N ATOM 634 CE2 TRP A 44 -5.210 8.971 -6.446 1.00 0.00 C ATOM 635 CE3 TRP A 44 -4.533 8.315 -4.222 1.00 0.00 C ATOM 636 CZ2 TRP A 44 -5.291 10.310 -6.075 1.00 0.00 C ATOM 637 CZ3 TRP A 44 -4.613 9.645 -3.856 1.00 0.00 C ATOM 638 CH2 TRP A 44 -4.991 10.629 -4.779 1.00 0.00 C ATOM 0 H TRP A 44 -2.905 4.465 -7.780 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.494 5.736 -5.136 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -5.085 4.610 -6.269 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -4.871 5.304 -4.674 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.354 6.299 -8.329 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.739 8.851 -8.506 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -4.243 7.563 -3.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.580 11.070 -6.785 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -4.380 9.931 -2.841 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -5.047 11.660 -4.461 1.00 0.00 H new ATOM 649 N TRP A 45 -2.697 3.505 -3.912 1.00 0.00 N ATOM 650 CA TRP A 45 -2.467 2.212 -3.276 1.00 0.00 C ATOM 651 C TRP A 45 -2.733 2.288 -1.777 1.00 0.00 C ATOM 652 O TRP A 45 -2.589 3.346 -1.165 1.00 0.00 O ATOM 653 CB TRP A 45 -1.033 1.744 -3.530 1.00 0.00 C ATOM 654 CG TRP A 45 -0.863 1.030 -4.836 1.00 0.00 C ATOM 655 CD1 TRP A 45 -1.836 0.402 -5.559 1.00 0.00 C ATOM 656 CD2 TRP A 45 0.354 0.869 -5.573 1.00 0.00 C ATOM 657 NE1 TRP A 45 -1.297 -0.140 -6.701 1.00 0.00 N ATOM 658 CE2 TRP A 45 0.044 0.133 -6.734 1.00 0.00 C ATOM 659 CE3 TRP A 45 1.675 1.276 -5.366 1.00 0.00 C ATOM 660 CZ2 TRP A 45 1.008 -0.203 -7.681 1.00 0.00 C ATOM 661 CZ3 TRP A 45 2.630 0.942 -6.307 1.00 0.00 C ATOM 662 CH2 TRP A 45 2.293 0.209 -7.453 1.00 0.00 C ATOM 0 H TRP A 45 -2.771 4.288 -3.262 1.00 0.00 H new ATOM 0 HA TRP A 45 -3.159 1.492 -3.712 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -0.368 2.607 -3.507 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.726 1.083 -2.720 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -2.876 0.340 -5.275 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -1.813 -0.662 -7.410 1.00 0.00 H new ATOM 0 HE3 TRP A 45 1.944 1.841 -4.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 0.751 -0.769 -8.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 3.654 1.251 -6.157 1.00 0.00 H new ATOM 0 HH2 TRP A 45 3.062 -0.036 -8.170 1.00 0.00 H new ATOM 673 N GLU A 46 -3.121 1.159 -1.191 1.00 0.00 N ATOM 674 CA GLU A 46 -3.407 1.100 0.237 1.00 0.00 C ATOM 675 C GLU A 46 -2.407 0.199 0.956 1.00 0.00 C ATOM 676 O GLU A 46 -2.302 -0.991 0.659 1.00 0.00 O ATOM 677 CB GLU A 46 -4.831 0.591 0.474 1.00 0.00 C ATOM 678 CG GLU A 46 -5.470 1.138 1.739 1.00 0.00 C ATOM 679 CD GLU A 46 -6.980 1.001 1.736 1.00 0.00 C ATOM 680 OE1 GLU A 46 -7.475 -0.107 2.030 1.00 0.00 O ATOM 681 OE2 GLU A 46 -7.666 2.001 1.440 1.00 0.00 O ATOM 0 H GLU A 46 -3.244 0.274 -1.683 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.317 2.108 0.641 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.451 0.859 -0.381 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.815 -0.498 0.527 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.063 0.613 2.603 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.205 2.189 1.850 1.00 0.00 H new ATOM 688 N GLY A 47 -1.674 0.775 1.903 1.00 0.00 N ATOM 689 CA GLY A 47 -0.691 0.011 2.649 1.00 0.00 C ATOM 690 C GLY A 47 -0.788 0.244 4.143 1.00 0.00 C ATOM 691 O GLY A 47 -1.341 1.250 4.586 1.00 0.00 O ATOM 0 H GLY A 47 -1.743 1.758 2.167 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -0.826 -1.050 2.440 1.00 0.00 H new ATOM 0 HA3 GLY A 47 0.309 0.279 2.307 1.00 0.00 H new ATOM 695 N GLU A 48 -0.250 -0.689 4.923 1.00 0.00 N ATOM 696 CA GLU A 48 -0.281 -0.581 6.376 1.00 0.00 C ATOM 697 C GLU A 48 1.111 -0.294 6.930 1.00 0.00 C ATOM 698 O GLU A 48 2.079 -0.976 6.592 1.00 0.00 O ATOM 699 CB GLU A 48 -0.833 -1.867 6.994 1.00 0.00 C ATOM 700 CG GLU A 48 -1.415 -1.674 8.385 1.00 0.00 C ATOM 701 CD GLU A 48 -1.334 -2.929 9.231 1.00 0.00 C ATOM 702 OE1 GLU A 48 -0.360 -3.693 9.067 1.00 0.00 O ATOM 703 OE2 GLU A 48 -2.244 -3.147 10.057 1.00 0.00 O ATOM 0 H GLU A 48 0.212 -1.528 4.572 1.00 0.00 H new ATOM 0 HA GLU A 48 -0.936 0.250 6.639 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.605 -2.272 6.340 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.035 -2.608 7.043 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.883 -0.866 8.888 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -2.457 -1.365 8.299 1.00 0.00 H new ATOM 710 N LEU A 49 1.205 0.720 7.784 1.00 0.00 N ATOM 711 CA LEU A 49 2.478 1.098 8.386 1.00 0.00 C ATOM 712 C LEU A 49 2.283 1.567 9.824 1.00 0.00 C ATOM 713 O LEU A 49 1.503 2.480 10.089 1.00 0.00 O ATOM 714 CB LEU A 49 3.145 2.203 7.563 1.00 0.00 C ATOM 715 CG LEU A 49 4.396 2.834 8.176 1.00 0.00 C ATOM 716 CD1 LEU A 49 5.638 2.052 7.778 1.00 0.00 C ATOM 717 CD2 LEU A 49 4.521 4.290 7.753 1.00 0.00 C ATOM 0 H LEU A 49 0.414 1.295 8.075 1.00 0.00 H new ATOM 0 HA LEU A 49 3.123 0.219 8.395 1.00 0.00 H new ATOM 0 HB2 LEU A 49 3.410 1.793 6.588 1.00 0.00 H new ATOM 0 HB3 LEU A 49 2.413 2.991 7.389 1.00 0.00 H new ATOM 0 HG LEU A 49 4.303 2.799 9.261 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.518 2.516 8.223 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.550 1.025 8.132 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.737 2.054 6.692 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.417 4.723 8.199 1.00 0.00 H new ATOM 0 HD22 LEU A 49 4.591 4.349 6.667 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.644 4.843 8.090 1.00 0.00 H new ATOM 729 N ASN A 50 3.000 0.936 10.749 1.00 0.00 N ATOM 730 CA ASN A 50 2.906 1.289 12.161 1.00 0.00 C ATOM 731 C ASN A 50 1.503 1.023 12.696 1.00 0.00 C ATOM 732 O ASN A 50 1.005 1.753 13.553 1.00 0.00 O ATOM 733 CB ASN A 50 3.272 2.760 12.365 1.00 0.00 C ATOM 734 CG ASN A 50 4.721 3.049 12.021 1.00 0.00 C ATOM 735 OD1 ASN A 50 4.935 3.960 11.079 1.00 0.00 O flip ATOM 736 ND2 ASN A 50 5.636 2.459 12.596 1.00 0.00 N flip ATOM 0 H ASN A 50 3.652 0.178 10.546 1.00 0.00 H new ATOM 0 HA ASN A 50 3.610 0.666 12.714 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.624 3.382 11.747 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.086 3.037 13.402 1.00 0.00 H new ATOM 0 HD21 ASN A 50 5.424 1.766 13.314 1.00 0.00 H new ATOM 0 HD22 ASN A 50 6.606 2.663 12.354 1.00 0.00 H new ATOM 743 N GLY A 51 0.869 -0.028 12.185 1.00 0.00 N ATOM 744 CA GLY A 51 -0.471 -0.372 12.624 1.00 0.00 C ATOM 745 C GLY A 51 -1.520 0.577 12.081 1.00 0.00 C ATOM 746 O GLY A 51 -2.539 0.823 12.728 1.00 0.00 O ATOM 0 H GLY A 51 1.259 -0.647 11.475 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -0.705 -1.388 12.306 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -0.507 -0.363 13.713 1.00 0.00 H new ATOM 750 N ARG A 52 -1.272 1.113 10.890 1.00 0.00 N ATOM 751 CA ARG A 52 -2.202 2.043 10.262 1.00 0.00 C ATOM 752 C ARG A 52 -2.253 1.825 8.753 1.00 0.00 C ATOM 753 O ARG A 52 -1.237 1.934 8.066 1.00 0.00 O ATOM 754 CB ARG A 52 -1.798 3.486 10.567 1.00 0.00 C ATOM 755 CG ARG A 52 -1.784 3.815 12.051 1.00 0.00 C ATOM 756 CD ARG A 52 -3.125 4.361 12.513 1.00 0.00 C ATOM 757 NE ARG A 52 -4.095 3.297 12.757 1.00 0.00 N ATOM 758 CZ ARG A 52 -5.394 3.512 12.931 1.00 0.00 C ATOM 759 NH1 ARG A 52 -5.877 4.746 12.887 1.00 0.00 N ATOM 760 NH2 ARG A 52 -6.214 2.491 13.148 1.00 0.00 N ATOM 0 H ARG A 52 -0.435 0.919 10.341 1.00 0.00 H new ATOM 0 HA ARG A 52 -3.195 1.857 10.672 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -0.807 3.672 10.153 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.487 4.162 10.060 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -1.539 2.919 12.621 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.002 4.547 12.255 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -2.985 4.940 13.426 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -3.518 5.043 11.759 1.00 0.00 H new ATOM 0 HE ARG A 52 -3.756 2.336 12.796 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -5.250 5.533 12.719 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -6.875 4.908 13.021 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -5.847 1.540 13.181 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -7.211 2.657 13.282 1.00 0.00 H new ATOM 774 N ARG A 53 -3.441 1.517 8.244 1.00 0.00 N ATOM 775 CA ARG A 53 -3.623 1.282 6.816 1.00 0.00 C ATOM 776 C ARG A 53 -4.398 2.427 6.171 1.00 0.00 C ATOM 777 O ARG A 53 -5.495 2.771 6.608 1.00 0.00 O ATOM 778 CB ARG A 53 -4.358 -0.039 6.585 1.00 0.00 C ATOM 779 CG ARG A 53 -5.612 -0.194 7.429 1.00 0.00 C ATOM 780 CD ARG A 53 -6.433 -1.398 6.993 1.00 0.00 C ATOM 781 NE ARG A 53 -5.812 -2.658 7.393 1.00 0.00 N ATOM 782 CZ ARG A 53 -6.474 -3.805 7.492 1.00 0.00 C ATOM 783 NH1 ARG A 53 -7.771 -3.851 7.220 1.00 0.00 N ATOM 784 NH2 ARG A 53 -5.839 -4.910 7.862 1.00 0.00 N ATOM 0 H ARG A 53 -4.292 1.424 8.799 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.637 1.227 6.354 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -4.628 -0.116 5.532 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -3.680 -0.865 6.801 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -5.335 -0.302 8.478 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.218 0.709 7.351 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -7.431 -1.332 7.426 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -6.554 -1.381 5.910 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.815 -2.657 7.608 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -8.262 -3.004 6.934 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -8.277 -4.733 7.297 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -4.841 -4.879 8.071 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -6.349 -5.790 7.938 1.00 0.00 H new ATOM 798 N GLY A 54 -3.817 3.015 5.129 1.00 0.00 N ATOM 799 CA GLY A 54 -4.466 4.116 4.442 1.00 0.00 C ATOM 800 C GLY A 54 -4.042 4.224 2.991 1.00 0.00 C ATOM 801 O GLY A 54 -3.057 3.612 2.577 1.00 0.00 O ATOM 0 H GLY A 54 -2.909 2.748 4.749 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.547 3.985 4.493 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.233 5.049 4.956 1.00 0.00 H new ATOM 805 N VAL A 55 -4.788 5.004 2.214 1.00 0.00 N ATOM 806 CA VAL A 55 -4.483 5.190 0.800 1.00 0.00 C ATOM 807 C VAL A 55 -3.359 6.202 0.608 1.00 0.00 C ATOM 808 O VAL A 55 -3.284 7.204 1.319 1.00 0.00 O ATOM 809 CB VAL A 55 -5.723 5.662 0.017 1.00 0.00 C ATOM 810 CG1 VAL A 55 -6.841 4.635 0.118 1.00 0.00 C ATOM 811 CG2 VAL A 55 -6.187 7.019 0.522 1.00 0.00 C ATOM 0 H VAL A 55 -5.607 5.517 2.540 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.165 4.221 0.414 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.451 5.765 -1.033 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -7.709 4.985 -0.441 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -6.502 3.686 -0.296 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -7.115 4.497 1.164 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -7.064 7.337 -0.042 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.443 6.946 1.579 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.388 7.748 0.392 1.00 0.00 H new ATOM 821 N PHE A 56 -2.487 5.932 -0.357 1.00 0.00 N ATOM 822 CA PHE A 56 -1.365 6.819 -0.643 1.00 0.00 C ATOM 823 C PHE A 56 -1.012 6.789 -2.127 1.00 0.00 C ATOM 824 O PHE A 56 -1.252 5.806 -2.828 1.00 0.00 O ATOM 825 CB PHE A 56 -0.146 6.419 0.191 1.00 0.00 C ATOM 826 CG PHE A 56 0.355 5.035 -0.105 1.00 0.00 C ATOM 827 CD1 PHE A 56 0.891 4.728 -1.345 1.00 0.00 C ATOM 828 CD2 PHE A 56 0.289 4.039 0.857 1.00 0.00 C ATOM 829 CE1 PHE A 56 1.353 3.455 -1.621 1.00 0.00 C ATOM 830 CE2 PHE A 56 0.750 2.765 0.587 1.00 0.00 C ATOM 831 CZ PHE A 56 1.281 2.471 -0.653 1.00 0.00 C ATOM 0 H PHE A 56 -2.535 5.107 -0.954 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.660 7.834 -0.379 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.657 7.134 0.011 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -0.402 6.486 1.249 1.00 0.00 H new ATOM 0 HD1 PHE A 56 0.949 5.493 -2.105 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.127 4.262 1.828 1.00 0.00 H new ATOM 0 HE1 PHE A 56 1.770 3.229 -2.592 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.695 1.999 1.346 1.00 0.00 H new ATOM 0 HZ PHE A 56 1.639 1.475 -0.866 1.00 0.00 H new ATOM 841 N PRO A 57 -0.428 7.892 -2.618 1.00 0.00 N ATOM 842 CA PRO A 57 -0.030 8.018 -4.023 1.00 0.00 C ATOM 843 C PRO A 57 1.151 7.118 -4.374 1.00 0.00 C ATOM 844 O PRO A 57 2.287 7.389 -3.983 1.00 0.00 O ATOM 845 CB PRO A 57 0.364 9.491 -4.150 1.00 0.00 C ATOM 846 CG PRO A 57 0.759 9.898 -2.772 1.00 0.00 C ATOM 847 CD PRO A 57 -0.112 9.102 -1.840 1.00 0.00 C ATOM 0 HA PRO A 57 -0.828 7.717 -4.701 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.187 9.621 -4.853 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -0.467 10.093 -4.518 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.814 9.692 -2.592 1.00 0.00 H new ATOM 0 HG3 PRO A 57 0.613 10.968 -2.624 1.00 0.00 H new ATOM 0 HD2 PRO A 57 0.408 8.859 -0.913 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -1.013 9.650 -1.566 1.00 0.00 H new ATOM 855 N ASP A 58 0.876 6.049 -5.112 1.00 0.00 N ATOM 856 CA ASP A 58 1.916 5.111 -5.516 1.00 0.00 C ATOM 857 C ASP A 58 3.185 5.850 -5.928 1.00 0.00 C ATOM 858 O ASP A 58 4.271 5.566 -5.425 1.00 0.00 O ATOM 859 CB ASP A 58 1.423 4.236 -6.670 1.00 0.00 C ATOM 860 CG ASP A 58 2.559 3.718 -7.530 1.00 0.00 C ATOM 861 OD1 ASP A 58 3.657 3.480 -6.983 1.00 0.00 O ATOM 862 OD2 ASP A 58 2.351 3.549 -8.749 1.00 0.00 O ATOM 0 H ASP A 58 -0.059 5.810 -5.443 1.00 0.00 H new ATOM 0 HA ASP A 58 2.149 4.475 -4.662 1.00 0.00 H new ATOM 0 HB2 ASP A 58 0.861 3.393 -6.268 1.00 0.00 H new ATOM 0 HB3 ASP A 58 0.735 4.811 -7.290 1.00 0.00 H new ATOM 867 N ASN A 59 3.039 6.800 -6.847 1.00 0.00 N ATOM 868 CA ASN A 59 4.174 7.579 -7.328 1.00 0.00 C ATOM 869 C ASN A 59 5.150 7.875 -6.193 1.00 0.00 C ATOM 870 O ASN A 59 6.355 7.657 -6.324 1.00 0.00 O ATOM 871 CB ASN A 59 3.691 8.889 -7.954 1.00 0.00 C ATOM 872 CG ASN A 59 4.673 9.441 -8.969 1.00 0.00 C ATOM 873 OD1 ASN A 59 5.848 9.647 -8.664 1.00 0.00 O ATOM 874 ND2 ASN A 59 4.195 9.683 -10.184 1.00 0.00 N ATOM 0 H ASN A 59 2.146 7.048 -7.273 1.00 0.00 H new ATOM 0 HA ASN A 59 4.692 6.991 -8.086 1.00 0.00 H new ATOM 0 HB2 ASN A 59 2.728 8.724 -8.437 1.00 0.00 H new ATOM 0 HB3 ASN A 59 3.532 9.627 -7.168 1.00 0.00 H new ATOM 0 HD21 ASN A 59 4.809 10.055 -10.909 1.00 0.00 H new ATOM 0 HD22 ASN A 59 3.214 9.497 -10.392 1.00 0.00 H new ATOM 881 N PHE A 60 4.622 8.371 -5.080 1.00 0.00 N ATOM 882 CA PHE A 60 5.446 8.697 -3.922 1.00 0.00 C ATOM 883 C PHE A 60 6.253 7.483 -3.469 1.00 0.00 C ATOM 884 O PHE A 60 7.415 7.605 -3.084 1.00 0.00 O ATOM 885 CB PHE A 60 4.572 9.200 -2.772 1.00 0.00 C ATOM 886 CG PHE A 60 4.277 10.671 -2.842 1.00 0.00 C ATOM 887 CD1 PHE A 60 3.618 11.208 -3.937 1.00 0.00 C ATOM 888 CD2 PHE A 60 4.658 11.518 -1.814 1.00 0.00 C ATOM 889 CE1 PHE A 60 3.346 12.561 -4.004 1.00 0.00 C ATOM 890 CE2 PHE A 60 4.389 12.872 -1.876 1.00 0.00 C ATOM 891 CZ PHE A 60 3.731 13.394 -2.972 1.00 0.00 C ATOM 0 H PHE A 60 3.627 8.556 -4.955 1.00 0.00 H new ATOM 0 HA PHE A 60 6.140 9.485 -4.213 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.632 8.649 -2.773 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.069 8.982 -1.827 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.314 10.562 -4.747 1.00 0.00 H new ATOM 0 HD2 PHE A 60 5.172 11.115 -0.954 1.00 0.00 H new ATOM 0 HE1 PHE A 60 2.833 12.967 -4.863 1.00 0.00 H new ATOM 0 HE2 PHE A 60 4.693 13.521 -1.068 1.00 0.00 H new ATOM 0 HZ PHE A 60 3.518 14.452 -3.022 1.00 0.00 H new ATOM 901 N VAL A 61 5.626 6.312 -3.518 1.00 0.00 N ATOM 902 CA VAL A 61 6.283 5.075 -3.114 1.00 0.00 C ATOM 903 C VAL A 61 6.721 4.263 -4.328 1.00 0.00 C ATOM 904 O VAL A 61 6.478 4.654 -5.470 1.00 0.00 O ATOM 905 CB VAL A 61 5.360 4.210 -2.236 1.00 0.00 C ATOM 906 CG1 VAL A 61 4.926 4.978 -0.998 1.00 0.00 C ATOM 907 CG2 VAL A 61 4.153 3.741 -3.034 1.00 0.00 C ATOM 0 H VAL A 61 4.663 6.194 -3.834 1.00 0.00 H new ATOM 0 HA VAL A 61 7.162 5.358 -2.534 1.00 0.00 H new ATOM 0 HB VAL A 61 5.916 3.331 -1.911 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.274 4.350 -0.390 1.00 0.00 H new ATOM 0 HG12 VAL A 61 5.805 5.258 -0.417 1.00 0.00 H new ATOM 0 HG13 VAL A 61 4.387 5.877 -1.298 1.00 0.00 H new ATOM 0 HG21 VAL A 61 3.511 3.131 -2.398 1.00 0.00 H new ATOM 0 HG22 VAL A 61 3.594 4.606 -3.390 1.00 0.00 H new ATOM 0 HG23 VAL A 61 4.488 3.149 -3.886 1.00 0.00 H new ATOM 917 N LYS A 62 7.366 3.130 -4.074 1.00 0.00 N ATOM 918 CA LYS A 62 7.836 2.260 -5.145 1.00 0.00 C ATOM 919 C LYS A 62 7.774 0.795 -4.723 1.00 0.00 C ATOM 920 O LYS A 62 7.776 0.481 -3.532 1.00 0.00 O ATOM 921 CB LYS A 62 9.269 2.628 -5.537 1.00 0.00 C ATOM 922 CG LYS A 62 9.364 3.883 -6.387 1.00 0.00 C ATOM 923 CD LYS A 62 9.067 3.590 -7.848 1.00 0.00 C ATOM 924 CE LYS A 62 10.231 2.881 -8.523 1.00 0.00 C ATOM 925 NZ LYS A 62 10.250 3.120 -9.993 1.00 0.00 N ATOM 0 H LYS A 62 7.575 2.792 -3.135 1.00 0.00 H new ATOM 0 HA LYS A 62 7.182 2.400 -6.006 1.00 0.00 H new ATOM 0 HB2 LYS A 62 9.860 2.767 -4.632 1.00 0.00 H new ATOM 0 HB3 LYS A 62 9.713 1.795 -6.083 1.00 0.00 H new ATOM 0 HG2 LYS A 62 8.663 4.630 -6.015 1.00 0.00 H new ATOM 0 HG3 LYS A 62 10.363 4.310 -6.296 1.00 0.00 H new ATOM 0 HD2 LYS A 62 8.172 2.973 -7.921 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.855 4.522 -8.371 1.00 0.00 H new ATOM 0 HE2 LYS A 62 11.168 3.226 -8.087 1.00 0.00 H new ATOM 0 HE3 LYS A 62 10.165 1.810 -8.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 11.058 2.620 -10.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 9.366 2.768 -10.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 10.339 4.140 -10.178 1.00 0.00 H new ATOM 939 N LEU A 63 7.719 -0.097 -5.706 1.00 0.00 N ATOM 940 CA LEU A 63 7.658 -1.529 -5.437 1.00 0.00 C ATOM 941 C LEU A 63 9.058 -2.125 -5.336 1.00 0.00 C ATOM 942 O LEU A 63 9.882 -1.956 -6.236 1.00 0.00 O ATOM 943 CB LEU A 63 6.865 -2.241 -6.535 1.00 0.00 C ATOM 944 CG LEU A 63 5.361 -2.379 -6.295 1.00 0.00 C ATOM 945 CD1 LEU A 63 5.084 -3.440 -5.242 1.00 0.00 C ATOM 946 CD2 LEU A 63 4.763 -1.043 -5.880 1.00 0.00 C ATOM 0 H LEU A 63 7.715 0.146 -6.697 1.00 0.00 H new ATOM 0 HA LEU A 63 7.153 -1.673 -4.482 1.00 0.00 H new ATOM 0 HB2 LEU A 63 7.015 -1.703 -7.471 1.00 0.00 H new ATOM 0 HB3 LEU A 63 7.284 -3.238 -6.670 1.00 0.00 H new ATOM 0 HG LEU A 63 4.890 -2.691 -7.227 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.009 -3.524 -5.084 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.478 -4.399 -5.579 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.567 -3.159 -4.306 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.692 -1.160 -5.713 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.238 -0.702 -4.960 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.930 -0.309 -6.669 1.00 0.00 H new ATOM 958 N LEU A 64 9.320 -2.825 -4.238 1.00 0.00 N ATOM 959 CA LEU A 64 10.621 -3.448 -4.021 1.00 0.00 C ATOM 960 C LEU A 64 10.699 -4.803 -4.719 1.00 0.00 C ATOM 961 O LEU A 64 9.678 -5.444 -4.967 1.00 0.00 O ATOM 962 CB LEU A 64 10.884 -3.618 -2.523 1.00 0.00 C ATOM 963 CG LEU A 64 10.867 -2.336 -1.690 1.00 0.00 C ATOM 964 CD1 LEU A 64 10.875 -2.665 -0.205 1.00 0.00 C ATOM 965 CD2 LEU A 64 12.052 -1.451 -2.048 1.00 0.00 C ATOM 0 H LEU A 64 8.649 -2.975 -3.484 1.00 0.00 H new ATOM 0 HA LEU A 64 11.384 -2.796 -4.446 1.00 0.00 H new ATOM 0 HB2 LEU A 64 10.137 -4.301 -2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 64 11.855 -4.097 -2.397 1.00 0.00 H new ATOM 0 HG LEU A 64 9.951 -1.791 -1.916 1.00 0.00 H new ATOM 0 HD11 LEU A 64 10.863 -1.741 0.373 1.00 0.00 H new ATOM 0 HD12 LEU A 64 9.994 -3.258 0.041 1.00 0.00 H new ATOM 0 HD13 LEU A 64 11.774 -3.232 0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 64 12.023 -0.543 -1.445 1.00 0.00 H new ATOM 0 HD22 LEU A 64 12.980 -1.988 -1.851 1.00 0.00 H new ATOM 0 HD23 LEU A 64 12.003 -1.187 -3.104 1.00 0.00 H new