USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 304 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 20 TYR OH : rot 180:sc= -1.73 USER MOD Set 1.2: A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 51 SER OG : rot -176:sc= -1.23! USER MOD Set 2.2: A 52 HIS : no HE2:sc= -0.688 K(o=-1.9,f=-2.8) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.248 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.398 K(o=-0.4,f=-1.4) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 90:sc= -1.2 USER MOD Single : A 31 TYR OH : rot -73:sc= -1.54 USER MOD Single : A 33 ASN : amide:sc= -1.23! C(o=-1.2!,f=-6.8!) USER MOD Single : A 34 LYS NZ :NH3+ 160:sc= -0.0203 (180deg=-0.34) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 130:sc= -0.0342 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 47 THR OG1 : rot -94:sc= 0.671 USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.52 USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -5.064 3.270 -2.314 1.00 0.00 N ATOM 66 CA VAL A 6 -4.599 3.379 -0.942 1.00 0.00 C ATOM 67 C VAL A 6 -4.250 4.837 -0.641 1.00 0.00 C ATOM 68 O VAL A 6 -3.673 5.528 -1.480 1.00 0.00 O ATOM 69 CB VAL A 6 -3.427 2.424 -0.710 1.00 0.00 C ATOM 70 CG1 VAL A 6 -2.591 2.864 0.494 1.00 0.00 C ATOM 71 CG2 VAL A 6 -3.917 0.984 -0.540 1.00 0.00 C ATOM 0 HA VAL A 6 -5.385 3.083 -0.247 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.788 2.458 -1.592 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -1.764 2.168 0.637 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.196 3.865 0.317 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.216 2.873 1.387 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.063 0.326 -0.377 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.588 0.927 0.317 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.449 0.672 -1.439 1.00 0.00 H new ATOM 81 N ASP A 7 -4.616 5.264 0.559 1.00 0.00 N ATOM 82 CA ASP A 7 -4.349 6.629 0.981 1.00 0.00 C ATOM 83 C ASP A 7 -3.305 6.618 2.100 1.00 0.00 C ATOM 84 O ASP A 7 -3.453 5.895 3.084 1.00 0.00 O ATOM 85 CB ASP A 7 -5.615 7.296 1.523 1.00 0.00 C ATOM 86 CG ASP A 7 -5.386 8.622 2.252 1.00 0.00 C ATOM 87 OD1 ASP A 7 -5.142 8.649 3.466 1.00 0.00 O ATOM 88 OD2 ASP A 7 -5.469 9.674 1.508 1.00 0.00 O ATOM 0 H ASP A 7 -5.095 4.689 1.252 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.991 7.185 0.115 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.300 7.469 0.693 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.108 6.604 2.205 1.00 0.00 H new ATOM 93 N CYS A 8 -2.272 7.425 1.910 1.00 0.00 N ATOM 94 CA CYS A 8 -1.204 7.517 2.892 1.00 0.00 C ATOM 95 C CYS A 8 -1.299 8.880 3.580 1.00 0.00 C ATOM 96 O CYS A 8 -0.285 9.449 3.981 1.00 0.00 O ATOM 97 CB CYS A 8 0.170 7.294 2.255 1.00 0.00 C ATOM 98 SG CYS A 8 1.469 6.729 3.413 1.00 0.00 S ATOM 0 H CYS A 8 -2.151 8.021 1.091 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.321 6.728 3.635 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.070 6.559 1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.496 8.225 1.792 1.00 0.00 H new ATOM 102 N SER A 9 -2.527 9.364 3.695 1.00 0.00 N ATOM 103 CA SER A 9 -2.768 10.650 4.328 1.00 0.00 C ATOM 104 C SER A 9 -3.093 10.451 5.809 1.00 0.00 C ATOM 105 O SER A 9 -2.911 11.361 6.617 1.00 0.00 O ATOM 106 CB SER A 9 -3.904 11.403 3.631 1.00 0.00 C ATOM 107 OG SER A 9 -4.134 12.681 4.216 1.00 0.00 O ATOM 0 H SER A 9 -3.366 8.889 3.361 1.00 0.00 H new ATOM 0 HA SER A 9 -1.863 11.250 4.239 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.663 11.526 2.575 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.817 10.811 3.683 1.00 0.00 H new ATOM 0 HG SER A 9 -4.865 13.131 3.743 1.00 0.00 H new ATOM 112 N GLU A 10 -3.571 9.255 6.123 1.00 0.00 N ATOM 113 CA GLU A 10 -3.924 8.925 7.493 1.00 0.00 C ATOM 114 C GLU A 10 -3.206 7.649 7.934 1.00 0.00 C ATOM 115 O GLU A 10 -3.817 6.761 8.525 1.00 0.00 O ATOM 116 CB GLU A 10 -5.439 8.783 7.650 1.00 0.00 C ATOM 117 CG GLU A 10 -6.165 10.020 7.115 1.00 0.00 C ATOM 118 CD GLU A 10 -6.475 11.005 8.244 1.00 0.00 C ATOM 119 OE1 GLU A 10 -5.670 11.907 8.519 1.00 0.00 O ATOM 120 OE2 GLU A 10 -7.599 10.808 8.846 1.00 0.00 O ATOM 0 H GLU A 10 -3.722 8.503 5.451 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.600 9.742 8.137 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.782 7.897 7.116 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.687 8.638 8.701 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.550 10.509 6.360 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.091 9.719 6.626 1.00 0.00 H new ATOM 126 N TYR A 11 -1.917 7.598 7.628 1.00 0.00 N ATOM 127 CA TYR A 11 -1.108 6.446 7.986 1.00 0.00 C ATOM 128 C TYR A 11 0.377 6.720 7.739 1.00 0.00 C ATOM 129 O TYR A 11 0.895 6.425 6.664 1.00 0.00 O ATOM 130 CB TYR A 11 -1.564 5.310 7.068 1.00 0.00 C ATOM 131 CG TYR A 11 -2.614 4.387 7.694 1.00 0.00 C ATOM 132 CD1 TYR A 11 -2.293 3.630 8.802 1.00 0.00 C ATOM 133 CD2 TYR A 11 -3.879 4.313 7.149 1.00 0.00 C ATOM 134 CE1 TYR A 11 -3.280 2.762 9.390 1.00 0.00 C ATOM 135 CE2 TYR A 11 -4.866 3.445 7.737 1.00 0.00 C ATOM 136 CZ TYR A 11 -4.518 2.712 8.829 1.00 0.00 C ATOM 137 OH TYR A 11 -5.450 1.892 9.385 1.00 0.00 O ATOM 0 H TYR A 11 -1.414 8.336 7.136 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.229 6.205 9.042 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.971 5.738 6.152 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.696 4.716 6.784 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.302 3.688 9.228 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.129 4.906 6.282 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.042 2.164 10.257 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.860 3.377 7.321 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.288 1.959 8.881 1.00 0.00 H new ATOM 146 N PRO A 12 1.036 7.295 8.781 1.00 0.00 N ATOM 147 CA PRO A 12 2.450 7.612 8.687 1.00 0.00 C ATOM 148 C PRO A 12 3.305 6.347 8.800 1.00 0.00 C ATOM 149 O PRO A 12 2.885 5.362 9.406 1.00 0.00 O ATOM 150 CB PRO A 12 2.706 8.604 9.810 1.00 0.00 C ATOM 151 CG PRO A 12 1.542 8.451 10.774 1.00 0.00 C ATOM 152 CD PRO A 12 0.454 7.657 10.070 1.00 0.00 C ATOM 0 HA PRO A 12 2.721 8.043 7.723 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.654 8.396 10.306 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.764 9.622 9.426 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.862 7.938 11.681 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.166 9.428 11.076 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.177 6.772 10.642 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.451 8.251 9.943 1.00 0.00 H new ATOM 157 N LYS A 13 4.487 6.416 8.207 1.00 0.00 N ATOM 158 CA LYS A 13 5.404 5.289 8.234 1.00 0.00 C ATOM 159 C LYS A 13 5.739 4.943 9.686 1.00 0.00 C ATOM 160 O LYS A 13 6.201 3.840 9.975 1.00 0.00 O ATOM 161 CB LYS A 13 6.634 5.577 7.370 1.00 0.00 C ATOM 162 CG LYS A 13 7.412 4.294 7.077 1.00 0.00 C ATOM 163 CD LYS A 13 8.763 4.606 6.431 1.00 0.00 C ATOM 164 CE LYS A 13 9.852 3.667 6.955 1.00 0.00 C ATOM 165 NZ LYS A 13 11.009 4.443 7.453 1.00 0.00 N ATOM 0 H LYS A 13 4.831 7.234 7.705 1.00 0.00 H new ATOM 0 HA LYS A 13 4.936 4.407 7.796 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.324 6.040 6.433 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.282 6.291 7.880 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.567 3.739 8.002 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.828 3.654 6.416 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.684 4.508 5.348 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.039 5.640 6.638 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.451 3.046 7.756 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.173 2.993 6.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.739 3.791 7.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.401 5.017 6.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 10.701 5.068 8.225 1.00 0.00 H new ATOM 175 N ASP A 14 5.495 5.908 10.561 1.00 0.00 N ATOM 176 CA ASP A 14 5.766 5.720 11.977 1.00 0.00 C ATOM 177 C ASP A 14 4.546 5.084 12.644 1.00 0.00 C ATOM 178 O ASP A 14 4.475 5.004 13.871 1.00 0.00 O ATOM 179 CB ASP A 14 6.039 7.057 12.667 1.00 0.00 C ATOM 180 CG ASP A 14 7.491 7.277 13.102 1.00 0.00 C ATOM 181 OD1 ASP A 14 8.145 8.241 12.679 1.00 0.00 O ATOM 182 OD2 ASP A 14 7.953 6.393 13.920 1.00 0.00 O ATOM 0 H ASP A 14 5.113 6.822 10.317 1.00 0.00 H new ATOM 0 HA ASP A 14 6.643 5.080 12.071 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.752 7.863 11.991 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.397 7.133 13.545 1.00 0.00 H new ATOM 187 N ALA A 15 3.614 4.647 11.810 1.00 0.00 N ATOM 188 CA ALA A 15 2.400 4.020 12.304 1.00 0.00 C ATOM 189 C ALA A 15 2.100 2.772 11.472 1.00 0.00 C ATOM 190 O ALA A 15 1.342 2.834 10.505 1.00 0.00 O ATOM 191 CB ALA A 15 1.254 5.032 12.272 1.00 0.00 C ATOM 0 H ALA A 15 3.675 4.715 10.794 1.00 0.00 H new ATOM 0 HA ALA A 15 2.526 3.703 13.339 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.343 4.562 12.643 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.504 5.885 12.902 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.097 5.371 11.248 1.00 0.00 H new ATOM 197 N CYS A 16 2.711 1.668 11.877 1.00 0.00 N ATOM 198 CA CYS A 16 2.519 0.408 11.180 1.00 0.00 C ATOM 199 C CYS A 16 3.410 -0.647 11.840 1.00 0.00 C ATOM 200 O CYS A 16 4.626 -0.639 11.657 1.00 0.00 O ATOM 201 CB CYS A 16 2.804 0.539 9.682 1.00 0.00 C ATOM 202 SG CYS A 16 4.063 1.795 9.248 1.00 0.00 S ATOM 0 H CYS A 16 3.339 1.620 12.679 1.00 0.00 H new ATOM 0 HA CYS A 16 1.476 0.103 11.258 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.131 -0.429 9.302 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.874 0.785 9.169 1.00 0.00 H new ATOM 206 N THR A 17 2.769 -1.529 12.593 1.00 0.00 N ATOM 207 CA THR A 17 3.489 -2.588 13.281 1.00 0.00 C ATOM 208 C THR A 17 2.714 -3.905 13.191 1.00 0.00 C ATOM 209 O THR A 17 2.461 -4.407 12.097 1.00 0.00 O ATOM 210 CB THR A 17 3.744 -2.129 14.718 1.00 0.00 C ATOM 211 OG1 THR A 17 4.330 -0.838 14.572 1.00 0.00 O ATOM 212 CG2 THR A 17 4.830 -2.955 15.412 1.00 0.00 C ATOM 0 H THR A 17 1.760 -1.532 12.742 1.00 0.00 H new ATOM 0 HA THR A 17 4.453 -2.782 12.811 1.00 0.00 H new ATOM 0 HB THR A 17 2.818 -2.193 15.289 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.526 -0.466 15.457 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.972 -2.588 16.429 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.527 -4.002 15.443 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.765 -2.864 14.860 1.00 0.00 H new ATOM 220 N LEU A 18 2.359 -4.425 14.357 1.00 0.00 N ATOM 221 CA LEU A 18 1.618 -5.673 14.424 1.00 0.00 C ATOM 222 C LEU A 18 0.582 -5.707 13.298 1.00 0.00 C ATOM 223 O LEU A 18 0.320 -6.763 12.722 1.00 0.00 O ATOM 224 CB LEU A 18 1.018 -5.866 15.818 1.00 0.00 C ATOM 225 CG LEU A 18 1.981 -6.355 16.901 1.00 0.00 C ATOM 226 CD1 LEU A 18 2.306 -5.237 17.893 1.00 0.00 C ATOM 227 CD2 LEU A 18 1.432 -7.600 17.601 1.00 0.00 C ATOM 0 H LEU A 18 2.571 -4.005 15.262 1.00 0.00 H new ATOM 0 HA LEU A 18 2.285 -6.521 14.270 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.590 -4.917 16.142 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.196 -6.578 15.743 1.00 0.00 H new ATOM 0 HG LEU A 18 2.917 -6.641 16.421 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.992 -5.612 18.652 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.770 -4.405 17.364 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.388 -4.896 18.371 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.136 -7.927 18.366 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.475 -7.364 18.065 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.294 -8.397 16.870 1.00 0.00 H new ATOM 238 N GLU A 19 0.020 -4.541 13.018 1.00 0.00 N ATOM 239 CA GLU A 19 -0.981 -4.424 11.971 1.00 0.00 C ATOM 240 C GLU A 19 -0.358 -4.718 10.606 1.00 0.00 C ATOM 241 O GLU A 19 0.360 -3.886 10.055 1.00 0.00 O ATOM 242 CB GLU A 19 -1.635 -3.041 11.990 1.00 0.00 C ATOM 243 CG GLU A 19 -0.577 -1.935 12.005 1.00 0.00 C ATOM 244 CD GLU A 19 -0.443 -1.324 13.402 1.00 0.00 C ATOM 245 OE1 GLU A 19 -0.623 -2.028 14.407 1.00 0.00 O ATOM 246 OE2 GLU A 19 -0.142 -0.070 13.422 1.00 0.00 O ATOM 0 H GLU A 19 0.239 -3.668 13.498 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.762 -5.161 12.158 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.275 -2.925 11.115 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.275 -2.949 12.868 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.384 -2.341 11.688 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.847 -1.159 11.289 1.00 0.00 H new ATOM 252 N TYR A 20 -0.656 -5.905 10.098 1.00 0.00 N ATOM 253 CA TYR A 20 -0.133 -6.320 8.807 1.00 0.00 C ATOM 254 C TYR A 20 -1.265 -6.527 7.799 1.00 0.00 C ATOM 255 O TYR A 20 -2.199 -7.286 8.057 1.00 0.00 O ATOM 256 CB TYR A 20 0.572 -7.656 9.046 1.00 0.00 C ATOM 257 CG TYR A 20 0.336 -8.690 7.943 1.00 0.00 C ATOM 258 CD1 TYR A 20 0.938 -8.534 6.711 1.00 0.00 C ATOM 259 CD2 TYR A 20 -0.477 -9.779 8.181 1.00 0.00 C ATOM 260 CE1 TYR A 20 0.717 -9.507 5.674 1.00 0.00 C ATOM 261 CE2 TYR A 20 -0.698 -10.753 7.143 1.00 0.00 C ATOM 262 CZ TYR A 20 -0.090 -10.568 5.941 1.00 0.00 C ATOM 263 OH TYR A 20 -0.300 -11.488 4.960 1.00 0.00 O ATOM 0 H TYR A 20 -1.253 -6.593 10.557 1.00 0.00 H new ATOM 0 HA TYR A 20 0.537 -5.561 8.403 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.643 -7.478 9.140 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.233 -8.069 9.996 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.575 -7.682 6.525 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.948 -9.901 9.145 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.182 -9.397 4.705 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.332 -11.610 7.315 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.896 -12.191 5.293 1.00 0.00 H new ATOM 272 N ARG A 21 -1.146 -5.840 6.672 1.00 0.00 N ATOM 273 CA ARG A 21 -2.147 -5.940 5.625 1.00 0.00 C ATOM 274 C ARG A 21 -1.476 -5.973 4.250 1.00 0.00 C ATOM 275 O ARG A 21 -0.890 -4.982 3.817 1.00 0.00 O ATOM 276 CB ARG A 21 -3.122 -4.763 5.680 1.00 0.00 C ATOM 277 CG ARG A 21 -3.762 -4.646 7.065 1.00 0.00 C ATOM 278 CD ARG A 21 -4.567 -3.350 7.189 1.00 0.00 C ATOM 279 NE ARG A 21 -5.946 -3.651 7.630 1.00 0.00 N ATOM 280 CZ ARG A 21 -6.931 -4.037 6.806 1.00 0.00 C ATOM 281 NH1 ARG A 21 -6.692 -4.172 5.495 1.00 0.00 N ATOM 282 NH2 ARG A 21 -8.153 -4.290 7.294 1.00 0.00 N ATOM 0 H ARG A 21 -0.371 -5.212 6.462 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.702 -6.864 5.785 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.596 -3.839 5.439 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.899 -4.894 4.926 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.414 -5.502 7.242 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.987 -4.672 7.831 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.086 -2.681 7.902 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.588 -2.832 6.230 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.161 -3.559 8.623 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.761 -3.981 5.124 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.441 -4.466 4.868 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.334 -4.189 8.293 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.902 -4.584 6.667 1.00 0.00 H new ATOM 293 N PRO A 22 -1.587 -7.154 3.584 1.00 0.00 N ATOM 294 CA PRO A 22 -0.998 -7.329 2.268 1.00 0.00 C ATOM 295 C PRO A 22 -1.822 -6.609 1.198 1.00 0.00 C ATOM 296 O PRO A 22 -3.042 -6.509 1.313 1.00 0.00 O ATOM 297 CB PRO A 22 -0.939 -8.833 2.060 1.00 0.00 C ATOM 298 CG PRO A 22 -1.917 -9.430 3.060 1.00 0.00 C ATOM 299 CD PRO A 22 -2.273 -8.349 4.066 1.00 0.00 C ATOM 0 HA PRO A 22 -0.003 -6.891 2.191 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.214 -9.097 1.039 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.070 -9.211 2.226 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.812 -9.788 2.551 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.472 -10.288 3.563 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.351 -8.194 4.116 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.943 -8.618 5.069 1.00 0.00 H new ATOM 304 N LEU A 23 -1.120 -6.126 0.182 1.00 0.00 N ATOM 305 CA LEU A 23 -1.772 -5.419 -0.906 1.00 0.00 C ATOM 306 C LEU A 23 -0.855 -5.422 -2.131 1.00 0.00 C ATOM 307 O LEU A 23 0.366 -5.367 -1.997 1.00 0.00 O ATOM 308 CB LEU A 23 -2.195 -4.019 -0.458 1.00 0.00 C ATOM 309 CG LEU A 23 -1.063 -3.074 -0.049 1.00 0.00 C ATOM 310 CD1 LEU A 23 -1.552 -1.626 0.009 1.00 0.00 C ATOM 311 CD2 LEU A 23 -0.428 -3.518 1.269 1.00 0.00 C ATOM 0 H LEU A 23 -0.108 -6.211 0.090 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.692 -5.927 -1.194 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.755 -3.553 -1.269 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.879 -4.120 0.384 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.286 -3.121 -0.812 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.728 -0.975 0.302 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.920 -1.327 -0.972 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.357 -1.543 0.739 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.373 -2.830 1.537 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.183 -3.519 2.055 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.021 -4.523 1.156 1.00 0.00 H new ATOM 322 N CYS A 24 -1.479 -5.485 -3.298 1.00 0.00 N ATOM 323 CA CYS A 24 -0.735 -5.495 -4.545 1.00 0.00 C ATOM 324 C CYS A 24 -0.809 -4.095 -5.161 1.00 0.00 C ATOM 325 O CYS A 24 -1.849 -3.442 -5.103 1.00 0.00 O ATOM 326 CB CYS A 24 -1.253 -6.568 -5.506 1.00 0.00 C ATOM 327 SG CYS A 24 -0.319 -6.711 -7.073 1.00 0.00 S ATOM 0 H CYS A 24 -2.492 -5.530 -3.406 1.00 0.00 H new ATOM 0 HA CYS A 24 0.306 -5.750 -4.347 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.232 -7.532 -4.998 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.296 -6.354 -5.739 1.00 0.00 H new ATOM 331 N GLY A 25 0.310 -3.677 -5.735 1.00 0.00 N ATOM 332 CA GLY A 25 0.385 -2.367 -6.361 1.00 0.00 C ATOM 333 C GLY A 25 0.143 -2.464 -7.868 1.00 0.00 C ATOM 334 O GLY A 25 0.113 -3.561 -8.426 1.00 0.00 O ATOM 0 H GLY A 25 1.171 -4.222 -5.780 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.354 -1.703 -5.913 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.364 -1.926 -6.174 1.00 0.00 H new ATOM 338 N SER A 26 -0.023 -1.304 -8.484 1.00 0.00 N ATOM 339 CA SER A 26 -0.261 -1.245 -9.917 1.00 0.00 C ATOM 340 C SER A 26 0.946 -1.807 -10.672 1.00 0.00 C ATOM 341 O SER A 26 0.813 -2.269 -11.804 1.00 0.00 O ATOM 342 CB SER A 26 -0.548 0.189 -10.368 1.00 0.00 C ATOM 343 OG SER A 26 -1.021 0.241 -11.711 1.00 0.00 O ATOM 0 H SER A 26 0.002 -0.397 -8.018 1.00 0.00 H new ATOM 0 HA SER A 26 -1.138 -1.852 -10.144 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.289 0.636 -9.705 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.360 0.785 -10.280 1.00 0.00 H new ATOM 0 HG SER A 26 -1.194 1.173 -11.961 1.00 0.00 H new ATOM 348 N ASP A 27 2.094 -1.748 -10.014 1.00 0.00 N ATOM 349 CA ASP A 27 3.323 -2.247 -10.609 1.00 0.00 C ATOM 350 C ASP A 27 3.439 -3.749 -10.348 1.00 0.00 C ATOM 351 O ASP A 27 4.399 -4.385 -10.778 1.00 0.00 O ATOM 352 CB ASP A 27 4.548 -1.564 -9.995 1.00 0.00 C ATOM 353 CG ASP A 27 4.623 -1.623 -8.469 1.00 0.00 C ATOM 354 OD1 ASP A 27 3.595 -1.715 -7.782 1.00 0.00 O ATOM 355 OD2 ASP A 27 5.815 -1.568 -7.979 1.00 0.00 O ATOM 0 H ASP A 27 2.200 -1.363 -9.075 1.00 0.00 H new ATOM 0 HA ASP A 27 3.290 -2.037 -11.678 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.446 -2.025 -10.406 1.00 0.00 H new ATOM 0 HB3 ASP A 27 4.556 -0.519 -10.304 1.00 0.00 H new ATOM 360 N ASN A 28 2.445 -4.274 -9.645 1.00 0.00 N ATOM 361 CA ASN A 28 2.424 -5.689 -9.321 1.00 0.00 C ATOM 362 C ASN A 28 3.368 -5.955 -8.148 1.00 0.00 C ATOM 363 O ASN A 28 3.987 -7.015 -8.071 1.00 0.00 O ATOM 364 CB ASN A 28 2.896 -6.533 -10.508 1.00 0.00 C ATOM 365 CG ASN A 28 2.188 -7.889 -10.532 1.00 0.00 C ATOM 366 OD1 ASN A 28 0.972 -7.985 -10.545 1.00 0.00 O ATOM 367 ND2 ASN A 28 3.016 -8.931 -10.537 1.00 0.00 N ATOM 0 H ASN A 28 1.649 -3.744 -9.291 1.00 0.00 H new ATOM 0 HA ASN A 28 1.399 -5.961 -9.069 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.700 -6.000 -11.438 1.00 0.00 H new ATOM 0 HB3 ASN A 28 3.974 -6.683 -10.447 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.642 -9.880 -10.553 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.025 -8.781 -10.525 1.00 0.00 H new ATOM 373 N LYS A 29 3.449 -4.973 -7.261 1.00 0.00 N ATOM 374 CA LYS A 29 4.307 -5.088 -6.094 1.00 0.00 C ATOM 375 C LYS A 29 3.508 -5.687 -4.935 1.00 0.00 C ATOM 376 O LYS A 29 2.376 -5.277 -4.680 1.00 0.00 O ATOM 377 CB LYS A 29 4.949 -3.738 -5.767 1.00 0.00 C ATOM 378 CG LYS A 29 6.365 -3.923 -5.217 1.00 0.00 C ATOM 379 CD LYS A 29 7.034 -2.571 -4.960 1.00 0.00 C ATOM 380 CE LYS A 29 8.337 -2.744 -4.177 1.00 0.00 C ATOM 381 NZ LYS A 29 9.495 -2.330 -4.999 1.00 0.00 N ATOM 0 H LYS A 29 2.935 -4.095 -7.327 1.00 0.00 H new ATOM 0 HA LYS A 29 5.135 -5.768 -6.295 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.981 -3.120 -6.664 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.338 -3.208 -5.037 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.327 -4.496 -4.291 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.961 -4.499 -5.924 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.239 -2.076 -5.909 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.355 -1.925 -4.404 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.301 -2.150 -3.264 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.451 -3.785 -3.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.371 -2.454 -4.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.538 -2.915 -5.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.392 -1.330 -5.265 1.00 0.00 H new ATOM 391 N THR A 30 4.129 -6.645 -4.262 1.00 0.00 N ATOM 392 CA THR A 30 3.490 -7.303 -3.136 1.00 0.00 C ATOM 393 C THR A 30 3.916 -6.647 -1.822 1.00 0.00 C ATOM 394 O THR A 30 5.030 -6.866 -1.348 1.00 0.00 O ATOM 395 CB THR A 30 3.825 -8.795 -3.208 1.00 0.00 C ATOM 396 OG1 THR A 30 2.904 -9.312 -4.162 1.00 0.00 O ATOM 397 CG2 THR A 30 3.478 -9.535 -1.915 1.00 0.00 C ATOM 0 H THR A 30 5.068 -6.981 -4.475 1.00 0.00 H new ATOM 0 HA THR A 30 2.406 -7.196 -3.179 1.00 0.00 H new ATOM 0 HB THR A 30 4.886 -8.919 -3.424 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.298 -9.261 -5.058 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.735 -10.589 -2.019 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.041 -9.104 -1.087 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.410 -9.440 -1.717 1.00 0.00 H new ATOM 405 N TYR A 31 3.008 -5.855 -1.271 1.00 0.00 N ATOM 406 CA TYR A 31 3.277 -5.165 -0.021 1.00 0.00 C ATOM 407 C TYR A 31 2.679 -5.925 1.165 1.00 0.00 C ATOM 408 O TYR A 31 1.714 -6.671 1.006 1.00 0.00 O ATOM 409 CB TYR A 31 2.592 -3.802 -0.136 1.00 0.00 C ATOM 410 CG TYR A 31 3.073 -2.961 -1.320 1.00 0.00 C ATOM 411 CD1 TYR A 31 4.374 -2.501 -1.356 1.00 0.00 C ATOM 412 CD2 TYR A 31 2.206 -2.662 -2.351 1.00 0.00 C ATOM 413 CE1 TYR A 31 4.827 -1.710 -2.470 1.00 0.00 C ATOM 414 CE2 TYR A 31 2.659 -1.869 -3.465 1.00 0.00 C ATOM 415 CZ TYR A 31 3.947 -1.433 -3.470 1.00 0.00 C ATOM 416 OH TYR A 31 4.375 -0.685 -4.522 1.00 0.00 O ATOM 0 H TYR A 31 2.085 -5.676 -1.667 1.00 0.00 H new ATOM 0 HA TYR A 31 4.351 -5.081 0.147 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.516 -3.954 -0.225 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.760 -3.244 0.785 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.052 -2.735 -0.548 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.188 -3.022 -2.323 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.842 -1.345 -2.511 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.991 -1.626 -4.278 1.00 0.00 H new ATOM 0 HH TYR A 31 4.474 0.249 -4.241 1.00 0.00 H new ATOM 425 N GLY A 32 3.277 -5.709 2.328 1.00 0.00 N ATOM 426 CA GLY A 32 2.815 -6.365 3.539 1.00 0.00 C ATOM 427 C GLY A 32 1.887 -5.449 4.338 1.00 0.00 C ATOM 428 O GLY A 32 1.015 -5.923 5.065 1.00 0.00 O ATOM 0 H GLY A 32 4.077 -5.089 2.457 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.290 -7.285 3.281 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.670 -6.647 4.153 1.00 0.00 H new ATOM 432 N ASN A 33 2.107 -4.152 4.179 1.00 0.00 N ATOM 433 CA ASN A 33 1.301 -3.165 4.877 1.00 0.00 C ATOM 434 C ASN A 33 1.138 -1.927 3.991 1.00 0.00 C ATOM 435 O ASN A 33 1.832 -1.783 2.985 1.00 0.00 O ATOM 436 CB ASN A 33 1.973 -2.728 6.181 1.00 0.00 C ATOM 437 CG ASN A 33 0.932 -2.295 7.215 1.00 0.00 C ATOM 438 OD1 ASN A 33 -0.214 -2.014 6.901 1.00 0.00 O ATOM 439 ND2 ASN A 33 1.392 -2.258 8.462 1.00 0.00 N ATOM 0 H ASN A 33 2.832 -3.762 3.577 1.00 0.00 H new ATOM 0 HA ASN A 33 0.335 -3.617 5.103 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.568 -3.549 6.581 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.659 -1.904 5.983 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.774 -1.982 9.225 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.362 -2.506 8.655 1.00 0.00 H new ATOM 445 N LYS A 34 0.218 -1.065 4.398 1.00 0.00 N ATOM 446 CA LYS A 34 -0.045 0.155 3.655 1.00 0.00 C ATOM 447 C LYS A 34 1.131 1.120 3.834 1.00 0.00 C ATOM 448 O LYS A 34 1.387 1.959 2.972 1.00 0.00 O ATOM 449 CB LYS A 34 -1.395 0.750 4.059 1.00 0.00 C ATOM 450 CG LYS A 34 -2.444 0.521 2.969 1.00 0.00 C ATOM 451 CD LYS A 34 -3.094 -0.855 3.113 1.00 0.00 C ATOM 452 CE LYS A 34 -4.097 -0.869 4.268 1.00 0.00 C ATOM 453 NZ LYS A 34 -5.283 -0.050 3.933 1.00 0.00 N ATOM 0 H LYS A 34 -0.355 -1.188 5.233 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.124 -0.059 2.589 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.731 0.298 4.992 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.285 1.819 4.244 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.208 1.296 3.027 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.978 0.606 1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.599 -1.122 2.185 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.325 -1.608 3.285 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.403 -1.894 4.480 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.625 -0.484 5.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.079 -0.327 4.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.065 0.955 4.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.540 -0.202 2.937 1.00 0.00 H new ATOM 463 N CYS A 35 1.813 0.967 4.959 1.00 0.00 N ATOM 464 CA CYS A 35 2.954 1.814 5.264 1.00 0.00 C ATOM 465 C CYS A 35 4.052 1.527 4.237 1.00 0.00 C ATOM 466 O CYS A 35 4.656 2.451 3.696 1.00 0.00 O ATOM 467 CB CYS A 35 3.446 1.608 6.698 1.00 0.00 C ATOM 468 SG CYS A 35 2.840 2.845 7.902 1.00 0.00 S ATOM 0 H CYS A 35 1.598 0.269 5.671 1.00 0.00 H new ATOM 0 HA CYS A 35 2.660 2.862 5.199 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.142 0.616 7.033 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.536 1.624 6.699 1.00 0.00 H new ATOM 472 N ASN A 36 4.275 0.243 3.999 1.00 0.00 N ATOM 473 CA ASN A 36 5.288 -0.177 3.048 1.00 0.00 C ATOM 474 C ASN A 36 4.840 0.195 1.633 1.00 0.00 C ATOM 475 O ASN A 36 5.663 0.541 0.788 1.00 0.00 O ATOM 476 CB ASN A 36 5.493 -1.693 3.094 1.00 0.00 C ATOM 477 CG ASN A 36 6.956 -2.057 2.826 1.00 0.00 C ATOM 478 OD1 ASN A 36 7.417 -2.087 1.697 1.00 0.00 O ATOM 479 ND2 ASN A 36 7.655 -2.330 3.923 1.00 0.00 N ATOM 0 H ASN A 36 3.770 -0.521 4.449 1.00 0.00 H new ATOM 0 HA ASN A 36 6.221 0.322 3.309 1.00 0.00 H new ATOM 0 HB2 ASN A 36 5.192 -2.075 4.070 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.853 -2.173 2.353 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.640 -2.584 3.850 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.206 -2.286 4.838 1.00 0.00 H new ATOM 485 N PHE A 37 3.535 0.112 1.419 1.00 0.00 N ATOM 486 CA PHE A 37 2.966 0.437 0.122 1.00 0.00 C ATOM 487 C PHE A 37 3.177 1.915 -0.214 1.00 0.00 C ATOM 488 O PHE A 37 3.659 2.246 -1.296 1.00 0.00 O ATOM 489 CB PHE A 37 1.465 0.155 0.208 1.00 0.00 C ATOM 490 CG PHE A 37 0.674 0.616 -1.018 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.489 1.944 -1.246 1.00 0.00 C ATOM 492 CD2 PHE A 37 0.156 -0.301 -1.877 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.246 2.372 -2.383 1.00 0.00 C ATOM 494 CE2 PHE A 37 -0.578 0.128 -3.015 1.00 0.00 C ATOM 495 CZ PHE A 37 -0.765 1.455 -3.244 1.00 0.00 C ATOM 0 H PHE A 37 2.855 -0.176 2.123 1.00 0.00 H new ATOM 0 HA PHE A 37 3.447 -0.157 -0.655 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.314 -0.916 0.343 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.063 0.648 1.093 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.901 2.672 -0.563 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.302 -1.355 -1.694 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.393 3.426 -2.565 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.988 -0.601 -3.699 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.325 1.781 -4.108 1.00 0.00 H new ATOM 504 N CYS A 38 2.804 2.763 0.733 1.00 0.00 N ATOM 505 CA CYS A 38 2.945 4.197 0.550 1.00 0.00 C ATOM 506 C CYS A 38 4.435 4.520 0.418 1.00 0.00 C ATOM 507 O CYS A 38 4.812 5.451 -0.292 1.00 0.00 O ATOM 508 CB CYS A 38 2.290 4.981 1.688 1.00 0.00 C ATOM 509 SG CYS A 38 2.773 6.743 1.787 1.00 0.00 S ATOM 0 H CYS A 38 2.404 2.484 1.629 1.00 0.00 H new ATOM 0 HA CYS A 38 2.426 4.502 -0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.208 4.922 1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.538 4.498 2.633 1.00 0.00 H new ATOM 513 N ASN A 39 5.242 3.734 1.115 1.00 0.00 N ATOM 514 CA ASN A 39 6.682 3.924 1.086 1.00 0.00 C ATOM 515 C ASN A 39 7.189 3.725 -0.345 1.00 0.00 C ATOM 516 O ASN A 39 8.015 4.498 -0.827 1.00 0.00 O ATOM 517 CB ASN A 39 7.391 2.908 1.984 1.00 0.00 C ATOM 518 CG ASN A 39 8.895 2.888 1.708 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.617 3.832 1.988 1.00 0.00 O ATOM 520 ND2 ASN A 39 9.327 1.763 1.145 1.00 0.00 N ATOM 0 H ASN A 39 4.926 2.964 1.704 1.00 0.00 H new ATOM 0 HA ASN A 39 6.896 4.931 1.443 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.213 3.156 3.030 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.974 1.915 1.816 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.316 1.652 0.921 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.669 1.012 0.937 1.00 0.00 H new ATOM 526 N ALA A 40 6.674 2.685 -0.982 1.00 0.00 N ATOM 527 CA ALA A 40 7.064 2.375 -2.347 1.00 0.00 C ATOM 528 C ALA A 40 6.435 3.397 -3.297 1.00 0.00 C ATOM 529 O ALA A 40 7.072 3.829 -4.257 1.00 0.00 O ATOM 530 CB ALA A 40 6.654 0.938 -2.681 1.00 0.00 C ATOM 0 H ALA A 40 5.989 2.046 -0.578 1.00 0.00 H new ATOM 0 HA ALA A 40 8.146 2.441 -2.462 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.946 0.705 -3.705 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.150 0.250 -1.996 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.574 0.835 -2.580 1.00 0.00 H new ATOM 536 N VAL A 41 5.196 3.753 -2.996 1.00 0.00 N ATOM 537 CA VAL A 41 4.475 4.716 -3.811 1.00 0.00 C ATOM 538 C VAL A 41 5.290 6.007 -3.908 1.00 0.00 C ATOM 539 O VAL A 41 5.396 6.600 -4.981 1.00 0.00 O ATOM 540 CB VAL A 41 3.072 4.937 -3.243 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.524 6.305 -3.652 1.00 0.00 C ATOM 542 CG2 VAL A 41 2.124 3.816 -3.673 1.00 0.00 C ATOM 0 H VAL A 41 4.672 3.392 -2.199 1.00 0.00 H new ATOM 0 HA VAL A 41 4.345 4.336 -4.824 1.00 0.00 H new ATOM 0 HB VAL A 41 3.144 4.917 -2.156 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.526 6.436 -3.235 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.181 7.088 -3.274 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.474 6.367 -4.739 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.133 3.997 -3.256 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.061 3.790 -4.761 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.502 2.860 -3.309 1.00 0.00 H new ATOM 552 N VAL A 42 5.847 6.405 -2.773 1.00 0.00 N ATOM 553 CA VAL A 42 6.650 7.614 -2.717 1.00 0.00 C ATOM 554 C VAL A 42 7.835 7.480 -3.677 1.00 0.00 C ATOM 555 O VAL A 42 8.238 8.455 -4.309 1.00 0.00 O ATOM 556 CB VAL A 42 7.078 7.891 -1.275 1.00 0.00 C ATOM 557 CG1 VAL A 42 8.546 7.519 -1.057 1.00 0.00 C ATOM 558 CG2 VAL A 42 6.821 9.352 -0.897 1.00 0.00 C ATOM 0 H VAL A 42 5.758 5.911 -1.885 1.00 0.00 H new ATOM 0 HA VAL A 42 6.066 8.476 -3.040 1.00 0.00 H new ATOM 0 HB VAL A 42 6.473 7.264 -0.620 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.824 7.726 -0.024 1.00 0.00 H new ATOM 0 HG12 VAL A 42 8.687 6.459 -1.265 1.00 0.00 H new ATOM 0 HG13 VAL A 42 9.174 8.107 -1.726 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.134 9.522 0.133 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.388 10.005 -1.561 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.758 9.571 -0.994 1.00 0.00 H new ATOM 568 N GLU A 43 8.357 6.266 -3.755 1.00 0.00 N ATOM 569 CA GLU A 43 9.487 5.992 -4.627 1.00 0.00 C ATOM 570 C GLU A 43 9.050 6.040 -6.092 1.00 0.00 C ATOM 571 O GLU A 43 9.880 6.196 -6.987 1.00 0.00 O ATOM 572 CB GLU A 43 10.126 4.643 -4.289 1.00 0.00 C ATOM 573 CG GLU A 43 11.488 4.497 -4.969 1.00 0.00 C ATOM 574 CD GLU A 43 11.393 3.597 -6.202 1.00 0.00 C ATOM 575 OE1 GLU A 43 10.935 4.046 -7.263 1.00 0.00 O ATOM 576 OE2 GLU A 43 11.816 2.390 -6.030 1.00 0.00 O ATOM 0 H GLU A 43 8.019 5.460 -3.229 1.00 0.00 H new ATOM 0 HA GLU A 43 10.240 6.764 -4.467 1.00 0.00 H new ATOM 0 HB2 GLU A 43 10.243 4.552 -3.209 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.468 3.835 -4.607 1.00 0.00 H new ATOM 0 HG2 GLU A 43 11.860 5.479 -5.260 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.207 4.079 -4.264 1.00 0.00 H new ATOM 582 N SER A 44 7.748 5.903 -6.293 1.00 0.00 N ATOM 583 CA SER A 44 7.190 5.930 -7.635 1.00 0.00 C ATOM 584 C SER A 44 6.700 7.339 -7.971 1.00 0.00 C ATOM 585 O SER A 44 5.818 7.510 -8.811 1.00 0.00 O ATOM 586 CB SER A 44 6.048 4.923 -7.776 1.00 0.00 C ATOM 587 OG SER A 44 6.509 3.649 -8.217 1.00 0.00 O ATOM 0 H SER A 44 7.063 5.773 -5.549 1.00 0.00 H new ATOM 0 HA SER A 44 7.975 5.649 -8.337 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.542 4.813 -6.817 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.312 5.306 -8.483 1.00 0.00 H new ATOM 0 HG SER A 44 6.152 2.951 -7.629 1.00 0.00 H new ATOM 592 N ASN A 45 7.294 8.314 -7.297 1.00 0.00 N ATOM 593 CA ASN A 45 6.929 9.703 -7.514 1.00 0.00 C ATOM 594 C ASN A 45 5.505 9.937 -7.007 1.00 0.00 C ATOM 595 O ASN A 45 4.913 10.984 -7.266 1.00 0.00 O ATOM 596 CB ASN A 45 6.965 10.057 -9.002 1.00 0.00 C ATOM 597 CG ASN A 45 7.989 11.158 -9.279 1.00 0.00 C ATOM 598 OD1 ASN A 45 8.037 12.180 -8.615 1.00 0.00 O ATOM 599 ND2 ASN A 45 8.805 10.894 -10.297 1.00 0.00 N ATOM 0 H ASN A 45 8.025 8.169 -6.601 1.00 0.00 H new ATOM 0 HA ASN A 45 7.644 10.327 -6.978 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.213 9.170 -9.585 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.977 10.385 -9.325 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.524 11.567 -10.562 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.711 10.019 -10.812 1.00 0.00 H new ATOM 605 N GLY A 46 4.994 8.943 -6.293 1.00 0.00 N ATOM 606 CA GLY A 46 3.650 9.028 -5.747 1.00 0.00 C ATOM 607 C GLY A 46 2.602 8.771 -6.831 1.00 0.00 C ATOM 608 O GLY A 46 1.432 9.114 -6.662 1.00 0.00 O ATOM 0 H GLY A 46 5.487 8.076 -6.081 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.533 8.301 -4.943 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.493 10.014 -5.310 1.00 0.00 H new ATOM 612 N THR A 47 3.057 8.170 -7.921 1.00 0.00 N ATOM 613 CA THR A 47 2.173 7.864 -9.032 1.00 0.00 C ATOM 614 C THR A 47 1.567 6.469 -8.862 1.00 0.00 C ATOM 615 O THR A 47 0.360 6.289 -9.016 1.00 0.00 O ATOM 616 CB THR A 47 2.968 8.029 -10.328 1.00 0.00 C ATOM 617 OG1 THR A 47 3.978 7.028 -10.245 1.00 0.00 O ATOM 618 CG2 THR A 47 3.749 9.343 -10.373 1.00 0.00 C ATOM 0 H THR A 47 4.027 7.887 -8.058 1.00 0.00 H new ATOM 0 HA THR A 47 1.326 8.549 -9.065 1.00 0.00 H new ATOM 0 HB THR A 47 2.288 7.982 -11.179 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.794 7.417 -9.866 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.295 9.409 -11.314 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.056 10.181 -10.296 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.453 9.377 -9.541 1.00 0.00 H new ATOM 626 N LEU A 48 2.433 5.517 -8.549 1.00 0.00 N ATOM 627 CA LEU A 48 2.000 4.144 -8.357 1.00 0.00 C ATOM 628 C LEU A 48 0.665 4.134 -7.608 1.00 0.00 C ATOM 629 O LEU A 48 0.386 5.037 -6.820 1.00 0.00 O ATOM 630 CB LEU A 48 3.096 3.326 -7.671 1.00 0.00 C ATOM 631 CG LEU A 48 2.913 1.808 -7.693 1.00 0.00 C ATOM 632 CD1 LEU A 48 3.664 1.182 -8.870 1.00 0.00 C ATOM 633 CD2 LEU A 48 3.325 1.186 -6.357 1.00 0.00 C ATOM 0 H LEU A 48 3.434 5.670 -8.423 1.00 0.00 H new ATOM 0 HA LEU A 48 1.830 3.661 -9.319 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.049 3.564 -8.144 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.166 3.649 -6.632 1.00 0.00 H new ATOM 0 HG LEU A 48 1.854 1.595 -7.835 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.517 0.102 -8.862 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.283 1.593 -9.805 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.728 1.404 -8.783 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.185 0.106 -6.400 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.374 1.408 -6.160 1.00 0.00 H new ATOM 0 HD23 LEU A 48 2.710 1.600 -5.558 1.00 0.00 H new ATOM 644 N THR A 49 -0.122 3.104 -7.880 1.00 0.00 N ATOM 645 CA THR A 49 -1.420 2.966 -7.242 1.00 0.00 C ATOM 646 C THR A 49 -1.544 1.593 -6.579 1.00 0.00 C ATOM 647 O THR A 49 -0.558 0.868 -6.455 1.00 0.00 O ATOM 648 CB THR A 49 -2.496 3.231 -8.296 1.00 0.00 C ATOM 649 OG1 THR A 49 -2.773 1.944 -8.842 1.00 0.00 O ATOM 650 CG2 THR A 49 -1.966 4.033 -9.486 1.00 0.00 C ATOM 0 H THR A 49 0.114 2.357 -8.533 1.00 0.00 H new ATOM 0 HA THR A 49 -1.546 3.693 -6.439 1.00 0.00 H new ATOM 0 HB THR A 49 -3.327 3.767 -7.838 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.463 2.024 -9.534 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.770 4.193 -10.204 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.593 4.996 -9.138 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.157 3.482 -9.965 1.00 0.00 H new ATOM 658 N LEU A 50 -2.764 1.278 -6.168 1.00 0.00 N ATOM 659 CA LEU A 50 -3.030 0.005 -5.520 1.00 0.00 C ATOM 660 C LEU A 50 -3.872 -0.870 -6.450 1.00 0.00 C ATOM 661 O LEU A 50 -5.037 -0.567 -6.707 1.00 0.00 O ATOM 662 CB LEU A 50 -3.662 0.225 -4.145 1.00 0.00 C ATOM 663 CG LEU A 50 -4.482 -0.940 -3.589 1.00 0.00 C ATOM 664 CD1 LEU A 50 -3.578 -1.983 -2.930 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.569 -0.440 -2.635 1.00 0.00 C ATOM 0 H LEU A 50 -3.579 1.883 -6.271 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.098 -0.530 -5.335 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.868 0.456 -3.435 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.306 1.103 -4.199 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.985 -1.431 -4.422 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.187 -2.800 -2.543 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.874 -2.372 -3.666 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.027 -1.521 -2.110 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.137 -1.289 -2.254 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.107 0.090 -1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.239 0.235 -3.168 1.00 0.00 H new ATOM 676 N SER A 51 -3.250 -1.937 -6.930 1.00 0.00 N ATOM 677 CA SER A 51 -3.928 -2.858 -7.827 1.00 0.00 C ATOM 678 C SER A 51 -5.137 -3.477 -7.124 1.00 0.00 C ATOM 679 O SER A 51 -6.280 -3.218 -7.501 1.00 0.00 O ATOM 680 CB SER A 51 -2.978 -3.954 -8.314 1.00 0.00 C ATOM 681 OG SER A 51 -2.638 -4.866 -7.273 1.00 0.00 O ATOM 0 H SER A 51 -2.284 -2.184 -6.715 1.00 0.00 H new ATOM 0 HA SER A 51 -4.269 -2.298 -8.698 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.443 -4.499 -9.136 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.070 -3.498 -8.708 1.00 0.00 H new ATOM 0 HG SER A 51 -1.985 -5.516 -7.608 1.00 0.00 H new ATOM 686 N HIS A 52 -4.845 -4.285 -6.115 1.00 0.00 N ATOM 687 CA HIS A 52 -5.895 -4.944 -5.357 1.00 0.00 C ATOM 688 C HIS A 52 -5.395 -5.239 -3.941 1.00 0.00 C ATOM 689 O HIS A 52 -4.205 -5.114 -3.659 1.00 0.00 O ATOM 690 CB HIS A 52 -6.388 -6.196 -6.084 1.00 0.00 C ATOM 691 CG HIS A 52 -5.307 -7.216 -6.353 1.00 0.00 C ATOM 692 ND1 HIS A 52 -4.495 -7.170 -7.473 1.00 0.00 N ATOM 693 CD2 HIS A 52 -4.912 -8.307 -5.636 1.00 0.00 C ATOM 694 CE1 HIS A 52 -3.654 -8.193 -7.422 1.00 0.00 C ATOM 695 NE2 HIS A 52 -3.915 -8.896 -6.283 1.00 0.00 N ATOM 0 H HIS A 52 -3.897 -4.498 -5.805 1.00 0.00 H new ATOM 0 HA HIS A 52 -6.757 -4.282 -5.272 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -7.174 -6.663 -5.490 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.838 -5.900 -7.032 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -4.537 -6.468 -8.212 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -5.339 -8.636 -4.700 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.895 -8.428 -8.154 1.00 0.00 H new ATOM 703 N PHE A 53 -6.332 -5.625 -3.086 1.00 0.00 N ATOM 704 CA PHE A 53 -6.001 -5.939 -1.706 1.00 0.00 C ATOM 705 C PHE A 53 -5.301 -7.295 -1.605 1.00 0.00 C ATOM 706 O PHE A 53 -5.216 -8.030 -2.589 1.00 0.00 O ATOM 707 CB PHE A 53 -7.321 -6.002 -0.934 1.00 0.00 C ATOM 708 CG PHE A 53 -7.696 -4.693 -0.236 1.00 0.00 C ATOM 709 CD1 PHE A 53 -7.949 -3.578 -0.972 1.00 0.00 C ATOM 710 CD2 PHE A 53 -7.775 -4.645 1.121 1.00 0.00 C ATOM 711 CE1 PHE A 53 -8.296 -2.363 -0.323 1.00 0.00 C ATOM 712 CE2 PHE A 53 -8.123 -3.430 1.770 1.00 0.00 C ATOM 713 CZ PHE A 53 -8.376 -2.315 1.033 1.00 0.00 C ATOM 0 H PHE A 53 -7.319 -5.727 -3.322 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.328 -5.182 -1.303 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.120 -6.277 -1.623 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.257 -6.794 -0.188 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.886 -3.616 -2.049 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.573 -5.531 1.705 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.496 -1.477 -0.907 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.187 -3.392 2.847 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.641 -1.391 1.526 1.00 0.00 H new ATOM 722 N GLY A 54 -4.816 -7.587 -0.407 1.00 0.00 N ATOM 723 CA GLY A 54 -4.125 -8.843 -0.165 1.00 0.00 C ATOM 724 C GLY A 54 -2.887 -8.967 -1.054 1.00 0.00 C ATOM 725 O GLY A 54 -2.566 -8.052 -1.810 1.00 0.00 O ATOM 0 H GLY A 54 -4.888 -6.976 0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.832 -8.905 0.883 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.800 -9.677 -0.357 1.00 0.00 H new ATOM 729 N LYS A 55 -2.223 -10.108 -0.933 1.00 0.00 N ATOM 730 CA LYS A 55 -1.027 -10.364 -1.716 1.00 0.00 C ATOM 731 C LYS A 55 -1.408 -10.509 -3.190 1.00 0.00 C ATOM 732 O LYS A 55 -2.481 -11.018 -3.510 1.00 0.00 O ATOM 733 CB LYS A 55 -0.267 -11.568 -1.155 1.00 0.00 C ATOM 734 CG LYS A 55 0.034 -11.383 0.333 1.00 0.00 C ATOM 735 CD LYS A 55 0.587 -12.671 0.945 1.00 0.00 C ATOM 736 CE LYS A 55 -0.258 -13.117 2.141 1.00 0.00 C ATOM 737 NZ LYS A 55 0.463 -14.137 2.933 1.00 0.00 N ATOM 0 H LYS A 55 -2.491 -10.865 -0.304 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.339 -9.522 -1.647 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.856 -12.474 -1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.665 -11.702 -1.704 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.754 -10.575 0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.875 -11.088 0.858 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.602 -13.459 0.192 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.618 -12.514 1.262 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.491 -12.258 2.770 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.207 -13.523 1.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.124 -14.429 3.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.664 -14.963 2.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.357 -13.737 3.282 1.00 0.00 H new ATOM 747 N CYS A 56 -0.508 -10.052 -4.049 1.00 0.00 N ATOM 748 CA CYS A 56 -0.738 -10.125 -5.482 1.00 0.00 C ATOM 749 C CYS A 56 -1.244 -11.529 -5.818 1.00 0.00 C ATOM 750 O CYS A 56 -1.140 -11.974 -6.959 1.00 0.00 O ATOM 751 CB CYS A 56 0.521 -9.768 -6.275 1.00 0.00 C ATOM 752 SG CYS A 56 0.244 -8.637 -7.688 1.00 0.00 S ATOM 0 H CYS A 56 0.381 -9.630 -3.780 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.491 -9.391 -5.769 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.242 -9.311 -5.598 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.972 -10.688 -6.647 1.00 0.00 H new