USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 315 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ 155:sc= 0.0308 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0294 X(o=-0.029,f=-0.24) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 16 GLN : amide:sc= -0.0261 K(o=-0.026,f=-1.4) USER MOD Single : A 19 ASN : amide:sc= -2.66! K(o=-2.7!,f=-1.1) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -60:sc= 0.968 USER MOD Single : A 22 SER OG : rot -170:sc= -0.215 USER MOD Single : A 23 TYR OH : rot 70:sc= 1.22 USER MOD Single : A 36 HIS : no HE2:sc= -6.62! K(o=-6.6!,f=-2.9) USER MOD Single : A 39 HIS : no HE2:sc= -5.68! C(o=-5.7!,f=-5.9!) USER MOD Single : A 42 GLN : amide:sc= -0.385 X(o=-0.39,f=0) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.233 -14.987 -0.612 1.00 0.00 N ATOM 2 CA GLU A 1 -2.250 -15.660 -1.468 1.00 0.00 C ATOM 3 C GLU A 1 -1.627 -16.007 -2.823 1.00 0.00 C ATOM 4 O GLU A 1 -0.724 -15.336 -3.281 1.00 0.00 O ATOM 5 CB GLU A 1 -3.438 -14.719 -1.682 1.00 0.00 C ATOM 6 CG GLU A 1 -4.679 -15.302 -1.004 1.00 0.00 C ATOM 7 CD GLU A 1 -5.123 -14.377 0.131 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.261 -13.890 0.843 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.318 -14.174 0.269 1.00 0.00 O ATOM 0 H1 GLU A 1 -1.712 -14.390 0.092 1.00 0.00 H new ATOM 0 H2 GLU A 1 -0.659 -15.705 -0.125 1.00 0.00 H new ATOM 0 H3 GLU A 1 -0.617 -14.395 -1.205 1.00 0.00 H new ATOM 0 HA GLU A 1 -2.590 -16.573 -0.979 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.215 -13.735 -1.271 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.622 -14.585 -2.748 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.484 -15.416 -1.730 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.460 -16.296 -0.613 1.00 0.00 H new ATOM 18 N PRO A 2 -2.138 -17.049 -3.424 1.00 0.00 N ATOM 19 CA PRO A 2 -1.595 -17.451 -4.741 1.00 0.00 C ATOM 20 C PRO A 2 -2.363 -16.743 -5.862 1.00 0.00 C ATOM 21 O PRO A 2 -2.492 -17.254 -6.957 1.00 0.00 O ATOM 22 CB PRO A 2 -1.796 -18.968 -4.829 1.00 0.00 C ATOM 23 CG PRO A 2 -2.485 -19.423 -3.524 1.00 0.00 C ATOM 24 CD PRO A 2 -2.697 -18.179 -2.652 1.00 0.00 C ATOM 0 HA PRO A 2 -0.544 -17.182 -4.847 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.407 -19.224 -5.694 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.839 -19.475 -4.954 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.438 -19.904 -3.742 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.870 -20.156 -3.002 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -3.755 -18.024 -2.442 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.193 -18.284 -1.691 1.00 0.00 H new ATOM 32 N VAL A 3 -2.874 -15.573 -5.596 1.00 0.00 N ATOM 33 CA VAL A 3 -3.631 -14.834 -6.644 1.00 0.00 C ATOM 34 C VAL A 3 -3.852 -13.390 -6.190 1.00 0.00 C ATOM 35 O VAL A 3 -4.884 -13.050 -5.648 1.00 0.00 O ATOM 36 CB VAL A 3 -4.985 -15.512 -6.867 1.00 0.00 C ATOM 37 CG1 VAL A 3 -4.824 -16.657 -7.869 1.00 0.00 C ATOM 38 CG2 VAL A 3 -5.501 -16.069 -5.539 1.00 0.00 C ATOM 0 H VAL A 3 -2.800 -15.097 -4.697 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.064 -14.839 -7.575 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.695 -14.783 -7.258 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.788 -17.140 -8.028 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.455 -16.263 -8.816 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.114 -17.385 -7.478 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.465 -16.552 -5.697 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.790 -16.797 -5.149 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.616 -15.255 -4.823 1.00 0.00 H new ATOM 48 N ASP A 4 -2.887 -12.538 -6.408 1.00 0.00 N ATOM 49 CA ASP A 4 -3.040 -11.115 -5.990 1.00 0.00 C ATOM 50 C ASP A 4 -3.217 -11.043 -4.475 1.00 0.00 C ATOM 51 O ASP A 4 -3.940 -11.824 -3.890 1.00 0.00 O ATOM 52 CB ASP A 4 -4.263 -10.508 -6.680 1.00 0.00 C ATOM 53 CG ASP A 4 -3.985 -10.368 -8.178 1.00 0.00 C ATOM 54 OD1 ASP A 4 -4.022 -11.376 -8.864 1.00 0.00 O ATOM 55 OD2 ASP A 4 -3.738 -9.255 -8.613 1.00 0.00 O ATOM 0 H ASP A 4 -2.000 -12.766 -6.857 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.149 -10.556 -6.276 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.136 -11.140 -6.519 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.491 -9.533 -6.249 1.00 0.00 H new ATOM 60 N PRO A 5 -2.538 -10.095 -3.895 1.00 0.00 N ATOM 61 CA PRO A 5 -2.624 -9.928 -2.430 1.00 0.00 C ATOM 62 C PRO A 5 -4.086 -9.821 -1.992 1.00 0.00 C ATOM 63 O PRO A 5 -4.659 -10.758 -1.472 1.00 0.00 O ATOM 64 CB PRO A 5 -1.882 -8.623 -2.125 1.00 0.00 C ATOM 65 CG PRO A 5 -1.390 -8.036 -3.465 1.00 0.00 C ATOM 66 CD PRO A 5 -1.817 -9.000 -4.575 1.00 0.00 C ATOM 0 HA PRO A 5 -2.191 -10.776 -1.899 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.541 -7.918 -1.618 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.041 -8.809 -1.457 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.818 -7.047 -3.630 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.307 -7.917 -3.457 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.458 -8.501 -5.302 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.952 -9.379 -5.119 1.00 0.00 H new ATOM 74 N CYS A 6 -4.694 -8.684 -2.194 1.00 0.00 N ATOM 75 CA CYS A 6 -6.116 -8.514 -1.784 1.00 0.00 C ATOM 76 C CYS A 6 -7.020 -8.672 -3.007 1.00 0.00 C ATOM 77 O CYS A 6 -8.222 -8.807 -2.891 1.00 0.00 O ATOM 78 CB CYS A 6 -6.315 -7.120 -1.179 1.00 0.00 C ATOM 79 SG CYS A 6 -4.831 -6.627 -0.266 1.00 0.00 S ATOM 0 H CYS A 6 -4.266 -7.865 -2.626 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.371 -9.270 -1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.524 -6.398 -1.968 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.178 -7.123 -0.513 1.00 0.00 H new ATOM 84 N PHE A 7 -6.450 -8.654 -4.182 1.00 0.00 N ATOM 85 CA PHE A 7 -7.277 -8.800 -5.413 1.00 0.00 C ATOM 86 C PHE A 7 -8.531 -7.933 -5.290 1.00 0.00 C ATOM 87 O PHE A 7 -9.551 -8.365 -4.792 1.00 0.00 O ATOM 88 CB PHE A 7 -7.685 -10.265 -5.585 1.00 0.00 C ATOM 89 CG PHE A 7 -8.664 -10.379 -6.729 1.00 0.00 C ATOM 90 CD1 PHE A 7 -8.256 -10.067 -8.032 1.00 0.00 C ATOM 91 CD2 PHE A 7 -9.977 -10.795 -6.487 1.00 0.00 C ATOM 92 CE1 PHE A 7 -9.164 -10.171 -9.093 1.00 0.00 C ATOM 93 CE2 PHE A 7 -10.885 -10.901 -7.548 1.00 0.00 C ATOM 94 CZ PHE A 7 -10.478 -10.588 -8.851 1.00 0.00 C ATOM 0 H PHE A 7 -5.449 -8.545 -4.342 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.697 -8.481 -6.279 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.806 -10.879 -5.781 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -8.136 -10.639 -4.666 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.242 -9.746 -8.218 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -10.291 -11.035 -5.482 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.850 -9.929 -10.098 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -11.899 -11.224 -7.361 1.00 0.00 H new ATOM 0 HZ PHE A 7 -11.178 -10.668 -9.669 1.00 0.00 H new ATOM 104 N ARG A 8 -8.461 -6.710 -5.741 1.00 0.00 N ATOM 105 CA ARG A 8 -9.647 -5.813 -5.650 1.00 0.00 C ATOM 106 C ARG A 8 -9.202 -4.367 -5.875 1.00 0.00 C ATOM 107 O ARG A 8 -9.597 -3.727 -6.830 1.00 0.00 O ATOM 108 CB ARG A 8 -10.281 -5.944 -4.264 1.00 0.00 C ATOM 109 CG ARG A 8 -11.684 -6.538 -4.396 1.00 0.00 C ATOM 110 CD ARG A 8 -12.238 -6.858 -3.007 1.00 0.00 C ATOM 111 NE ARG A 8 -12.280 -5.613 -2.191 1.00 0.00 N ATOM 112 CZ ARG A 8 -12.982 -5.578 -1.092 1.00 0.00 C ATOM 113 NH1 ARG A 8 -12.555 -6.196 -0.024 1.00 0.00 N ATOM 114 NH2 ARG A 8 -14.112 -4.925 -1.058 1.00 0.00 N ATOM 0 H ARG A 8 -7.634 -6.294 -6.168 1.00 0.00 H new ATOM 0 HA ARG A 8 -10.378 -6.093 -6.408 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.664 -6.580 -3.629 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.332 -4.967 -3.783 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -12.341 -5.835 -4.908 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -11.651 -7.443 -5.003 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -13.238 -7.284 -3.092 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.613 -7.605 -2.518 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.760 -4.788 -2.491 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.672 -6.706 -0.049 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.104 -6.168 0.835 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.447 -4.441 -1.891 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.660 -4.898 -0.198 1.00 0.00 H new ATOM 128 N ALA A 9 -8.382 -3.849 -5.003 1.00 0.00 N ATOM 129 CA ALA A 9 -7.907 -2.446 -5.166 1.00 0.00 C ATOM 130 C ALA A 9 -6.440 -2.459 -5.598 1.00 0.00 C ATOM 131 O ALA A 9 -5.703 -1.522 -5.363 1.00 0.00 O ATOM 132 CB ALA A 9 -8.041 -1.706 -3.836 1.00 0.00 C ATOM 0 H ALA A 9 -8.020 -4.337 -4.184 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.507 -1.941 -5.923 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.694 -0.680 -3.954 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.086 -1.702 -3.525 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.439 -2.208 -3.078 1.00 0.00 H new ATOM 138 N ASN A 10 -6.012 -3.518 -6.229 1.00 0.00 N ATOM 139 CA ASN A 10 -4.593 -3.600 -6.682 1.00 0.00 C ATOM 140 C ASN A 10 -3.661 -3.368 -5.493 1.00 0.00 C ATOM 141 O ASN A 10 -3.462 -2.250 -5.060 1.00 0.00 O ATOM 142 CB ASN A 10 -4.336 -2.532 -7.744 1.00 0.00 C ATOM 143 CG ASN A 10 -4.111 -3.203 -9.099 1.00 0.00 C ATOM 144 OD1 ASN A 10 -4.826 -4.114 -9.464 1.00 0.00 O ATOM 145 ND2 ASN A 10 -3.140 -2.788 -9.865 1.00 0.00 N ATOM 0 H ASN A 10 -6.585 -4.332 -6.451 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.404 -4.587 -7.103 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -5.184 -1.849 -7.801 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.465 -1.936 -7.472 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.981 -3.229 -10.771 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.540 -2.023 -9.558 1.00 0.00 H new ATOM 152 N CYS A 11 -3.082 -4.411 -4.960 1.00 0.00 N ATOM 153 CA CYS A 11 -2.165 -4.233 -3.799 1.00 0.00 C ATOM 154 C CYS A 11 -0.856 -4.982 -4.052 1.00 0.00 C ATOM 155 O CYS A 11 -0.667 -5.591 -5.086 1.00 0.00 O ATOM 156 CB CYS A 11 -2.822 -4.778 -2.527 1.00 0.00 C ATOM 157 SG CYS A 11 -4.614 -4.521 -2.598 1.00 0.00 S ATOM 0 H CYS A 11 -3.204 -5.373 -5.277 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.958 -3.170 -3.673 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.602 -5.840 -2.421 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.409 -4.278 -1.651 1.00 0.00 H new ATOM 162 N GLU A 12 0.055 -4.936 -3.115 1.00 0.00 N ATOM 163 CA GLU A 12 1.352 -5.641 -3.310 1.00 0.00 C ATOM 164 C GLU A 12 1.837 -6.239 -1.984 1.00 0.00 C ATOM 165 O GLU A 12 2.996 -6.571 -1.836 1.00 0.00 O ATOM 166 CB GLU A 12 2.397 -4.649 -3.830 1.00 0.00 C ATOM 167 CG GLU A 12 3.242 -5.319 -4.915 1.00 0.00 C ATOM 168 CD GLU A 12 4.413 -6.060 -4.267 1.00 0.00 C ATOM 169 OE1 GLU A 12 5.284 -5.397 -3.729 1.00 0.00 O ATOM 170 OE2 GLU A 12 4.421 -7.279 -4.322 1.00 0.00 O ATOM 0 H GLU A 12 -0.044 -4.443 -2.228 1.00 0.00 H new ATOM 0 HA GLU A 12 1.212 -6.445 -4.032 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.905 -3.764 -4.233 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.035 -4.315 -3.012 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.630 -6.015 -5.489 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.614 -4.571 -5.615 1.00 0.00 H new ATOM 177 N TYR A 13 0.969 -6.389 -1.017 1.00 0.00 N ATOM 178 CA TYR A 13 1.415 -6.977 0.280 1.00 0.00 C ATOM 179 C TYR A 13 0.213 -7.198 1.212 1.00 0.00 C ATOM 180 O TYR A 13 -0.402 -8.246 1.194 1.00 0.00 O ATOM 181 CB TYR A 13 2.437 -6.041 0.937 1.00 0.00 C ATOM 182 CG TYR A 13 3.025 -6.711 2.156 1.00 0.00 C ATOM 183 CD1 TYR A 13 2.411 -6.562 3.403 1.00 0.00 C ATOM 184 CD2 TYR A 13 4.189 -7.481 2.037 1.00 0.00 C ATOM 185 CE1 TYR A 13 2.957 -7.183 4.533 1.00 0.00 C ATOM 186 CE2 TYR A 13 4.736 -8.102 3.166 1.00 0.00 C ATOM 187 CZ TYR A 13 4.121 -7.953 4.414 1.00 0.00 C ATOM 188 OH TYR A 13 4.659 -8.565 5.528 1.00 0.00 O ATOM 0 H TYR A 13 -0.017 -6.133 -1.068 1.00 0.00 H new ATOM 0 HA TYR A 13 1.881 -7.945 0.094 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.227 -5.794 0.228 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.958 -5.104 1.220 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.514 -5.967 3.495 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.665 -7.596 1.074 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.481 -7.068 5.496 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.633 -8.696 3.074 1.00 0.00 H new ATOM 0 HH TYR A 13 5.464 -9.061 5.272 1.00 0.00 H new ATOM 198 N GLN A 14 -0.123 -6.238 2.036 1.00 0.00 N ATOM 199 CA GLN A 14 -1.276 -6.428 2.967 1.00 0.00 C ATOM 200 C GLN A 14 -2.507 -5.693 2.444 1.00 0.00 C ATOM 201 O GLN A 14 -2.530 -5.196 1.336 1.00 0.00 O ATOM 202 CB GLN A 14 -0.916 -5.883 4.350 1.00 0.00 C ATOM 203 CG GLN A 14 -0.678 -7.049 5.312 1.00 0.00 C ATOM 204 CD GLN A 14 -2.016 -7.522 5.881 1.00 0.00 C ATOM 205 OE1 GLN A 14 -2.652 -8.395 5.324 1.00 0.00 O ATOM 206 NE2 GLN A 14 -2.475 -6.979 6.976 1.00 0.00 N ATOM 0 H GLN A 14 0.348 -5.336 2.104 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.497 -7.493 3.035 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.023 -5.262 4.287 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.720 -5.248 4.723 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.182 -7.868 4.792 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.016 -6.738 6.121 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.942 -6.246 7.444 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.367 -7.288 7.363 1.00 0.00 H new ATOM 215 N CYS A 15 -3.536 -5.636 3.240 1.00 0.00 N ATOM 216 CA CYS A 15 -4.782 -4.952 2.810 1.00 0.00 C ATOM 217 C CYS A 15 -5.272 -4.028 3.929 1.00 0.00 C ATOM 218 O CYS A 15 -5.308 -4.401 5.085 1.00 0.00 O ATOM 219 CB CYS A 15 -5.848 -6.006 2.516 1.00 0.00 C ATOM 220 SG CYS A 15 -5.111 -7.375 1.589 1.00 0.00 S ATOM 0 H CYS A 15 -3.566 -6.038 4.177 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.589 -4.360 1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.276 -6.374 3.448 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.663 -5.563 1.944 1.00 0.00 H new ATOM 225 N GLN A 16 -5.650 -2.826 3.592 1.00 0.00 N ATOM 226 CA GLN A 16 -6.141 -1.876 4.627 1.00 0.00 C ATOM 227 C GLN A 16 -7.314 -1.071 4.060 1.00 0.00 C ATOM 228 O GLN A 16 -7.129 0.010 3.537 1.00 0.00 O ATOM 229 CB GLN A 16 -5.009 -0.923 5.018 1.00 0.00 C ATOM 230 CG GLN A 16 -4.854 -0.911 6.539 1.00 0.00 C ATOM 231 CD GLN A 16 -6.101 -0.296 7.175 1.00 0.00 C ATOM 232 OE1 GLN A 16 -6.540 0.764 6.777 1.00 0.00 O ATOM 233 NE2 GLN A 16 -6.698 -0.924 8.152 1.00 0.00 N ATOM 0 H GLN A 16 -5.640 -2.460 2.640 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.471 -2.429 5.506 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.076 -1.238 4.549 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.224 0.082 4.656 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.708 -1.926 6.908 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.970 -0.339 6.820 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.330 -1.814 8.487 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -7.533 -0.524 8.581 1.00 0.00 H new ATOM 242 N PRO A 17 -8.488 -1.635 4.185 1.00 0.00 N ATOM 243 CA PRO A 17 -9.692 -0.941 3.668 1.00 0.00 C ATOM 244 C PRO A 17 -9.596 0.561 3.942 1.00 0.00 C ATOM 245 O PRO A 17 -9.793 1.014 5.052 1.00 0.00 O ATOM 246 CB PRO A 17 -10.877 -1.549 4.427 1.00 0.00 C ATOM 247 CG PRO A 17 -10.315 -2.616 5.392 1.00 0.00 C ATOM 248 CD PRO A 17 -8.790 -2.643 5.221 1.00 0.00 C ATOM 0 HA PRO A 17 -9.799 -1.064 2.590 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -11.414 -0.778 4.979 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -11.587 -1.997 3.732 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -10.580 -2.378 6.422 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -10.742 -3.594 5.171 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.286 -2.405 6.158 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -8.447 -3.632 4.917 1.00 0.00 H new ATOM 256 N LEU A 18 -9.289 1.335 2.937 1.00 0.00 N ATOM 257 CA LEU A 18 -9.173 2.805 3.133 1.00 0.00 C ATOM 258 C LEU A 18 -7.978 3.098 4.035 1.00 0.00 C ATOM 259 O LEU A 18 -8.119 3.401 5.202 1.00 0.00 O ATOM 260 CB LEU A 18 -10.443 3.342 3.782 1.00 0.00 C ATOM 261 CG LEU A 18 -11.659 2.900 2.967 1.00 0.00 C ATOM 262 CD1 LEU A 18 -12.840 2.641 3.905 1.00 0.00 C ATOM 263 CD2 LEU A 18 -12.030 4.002 1.972 1.00 0.00 C ATOM 0 H LEU A 18 -9.113 1.010 1.986 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.033 3.289 2.167 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.525 2.975 4.805 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -10.404 4.430 3.836 1.00 0.00 H new ATOM 0 HG LEU A 18 -11.420 1.984 2.426 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -13.705 2.326 3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -12.576 1.857 4.615 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -13.081 3.555 4.447 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -12.897 3.690 1.390 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -12.268 4.917 2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -11.190 4.185 1.302 1.00 0.00 H new ATOM 275 N ASN A 19 -6.802 3.004 3.494 1.00 0.00 N ATOM 276 CA ASN A 19 -5.580 3.269 4.301 1.00 0.00 C ATOM 277 C ASN A 19 -5.375 4.778 4.437 1.00 0.00 C ATOM 278 O ASN A 19 -4.571 5.368 3.744 1.00 0.00 O ATOM 279 CB ASN A 19 -4.366 2.648 3.604 1.00 0.00 C ATOM 280 CG ASN A 19 -3.084 3.171 4.252 1.00 0.00 C ATOM 281 OD1 ASN A 19 -2.035 3.171 3.639 1.00 0.00 O ATOM 282 ND2 ASN A 19 -3.126 3.620 5.475 1.00 0.00 N ATOM 0 H ASN A 19 -6.630 2.753 2.520 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.695 2.829 5.292 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.407 1.561 3.679 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -4.377 2.895 2.542 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.278 3.972 5.918 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.007 3.619 5.988 1.00 0.00 H new ATOM 289 N GLN A 20 -6.096 5.405 5.326 1.00 0.00 N ATOM 290 CA GLN A 20 -5.947 6.876 5.511 1.00 0.00 C ATOM 291 C GLN A 20 -6.447 7.598 4.261 1.00 0.00 C ATOM 292 O GLN A 20 -7.588 8.006 4.178 1.00 0.00 O ATOM 293 CB GLN A 20 -4.472 7.215 5.740 1.00 0.00 C ATOM 294 CG GLN A 20 -4.231 7.486 7.225 1.00 0.00 C ATOM 295 CD GLN A 20 -2.733 7.678 7.468 1.00 0.00 C ATOM 296 OE1 GLN A 20 -2.079 6.817 8.021 1.00 0.00 O ATOM 297 NE2 GLN A 20 -2.158 8.782 7.074 1.00 0.00 N ATOM 0 H GLN A 20 -6.784 4.960 5.934 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.531 7.195 6.374 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.843 6.391 5.404 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.194 8.089 5.151 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.779 8.375 7.538 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.604 6.655 7.823 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.707 9.505 6.609 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.160 8.921 7.231 1.00 0.00 H new ATOM 306 N THR A 21 -5.596 7.758 3.286 1.00 0.00 N ATOM 307 CA THR A 21 -6.011 8.452 2.035 1.00 0.00 C ATOM 308 C THR A 21 -5.741 7.538 0.838 1.00 0.00 C ATOM 309 O THR A 21 -5.105 7.924 -0.121 1.00 0.00 O ATOM 310 CB THR A 21 -5.208 9.746 1.883 1.00 0.00 C ATOM 311 OG1 THR A 21 -5.528 10.357 0.641 1.00 0.00 O ATOM 312 CG2 THR A 21 -3.713 9.428 1.929 1.00 0.00 C ATOM 0 H THR A 21 -4.628 7.437 3.302 1.00 0.00 H new ATOM 0 HA THR A 21 -7.074 8.688 2.080 1.00 0.00 H new ATOM 0 HB THR A 21 -5.457 10.427 2.697 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.303 9.746 -0.092 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.141 10.350 1.821 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.470 8.960 2.883 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.461 8.747 1.116 1.00 0.00 H new ATOM 320 N SER A 22 -6.217 6.324 0.892 1.00 0.00 N ATOM 321 CA SER A 22 -5.986 5.379 -0.236 1.00 0.00 C ATOM 322 C SER A 22 -7.241 4.526 -0.453 1.00 0.00 C ATOM 323 O SER A 22 -8.352 5.004 -0.341 1.00 0.00 O ATOM 324 CB SER A 22 -4.794 4.479 0.100 1.00 0.00 C ATOM 325 OG SER A 22 -4.120 4.126 -1.100 1.00 0.00 O ATOM 0 H SER A 22 -6.757 5.946 1.670 1.00 0.00 H new ATOM 0 HA SER A 22 -5.773 5.936 -1.148 1.00 0.00 H new ATOM 0 HB2 SER A 22 -4.112 4.996 0.775 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.135 3.582 0.617 1.00 0.00 H new ATOM 0 HG SER A 22 -3.458 3.429 -0.910 1.00 0.00 H new ATOM 331 N TYR A 23 -7.074 3.269 -0.761 1.00 0.00 N ATOM 332 CA TYR A 23 -8.257 2.388 -0.982 1.00 0.00 C ATOM 333 C TYR A 23 -7.820 0.929 -0.919 1.00 0.00 C ATOM 334 O TYR A 23 -7.829 0.215 -1.902 1.00 0.00 O ATOM 335 CB TYR A 23 -8.907 2.712 -2.339 1.00 0.00 C ATOM 336 CG TYR A 23 -8.091 2.153 -3.489 1.00 0.00 C ATOM 337 CD1 TYR A 23 -6.693 2.254 -3.488 1.00 0.00 C ATOM 338 CD2 TYR A 23 -8.743 1.536 -4.567 1.00 0.00 C ATOM 339 CE1 TYR A 23 -5.951 1.739 -4.558 1.00 0.00 C ATOM 340 CE2 TYR A 23 -7.999 1.021 -5.636 1.00 0.00 C ATOM 341 CZ TYR A 23 -6.604 1.123 -5.632 1.00 0.00 C ATOM 342 OH TYR A 23 -5.871 0.616 -6.686 1.00 0.00 O ATOM 0 H TYR A 23 -6.168 2.813 -0.869 1.00 0.00 H new ATOM 0 HA TYR A 23 -8.998 2.564 -0.202 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.915 2.297 -2.370 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.003 3.792 -2.450 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.187 2.730 -2.661 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.820 1.458 -4.573 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.874 1.817 -4.555 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -8.503 0.545 -6.464 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.372 -0.173 -6.388 1.00 0.00 H new ATOM 352 N LEU A 24 -7.441 0.476 0.246 1.00 0.00 N ATOM 353 CA LEU A 24 -7.007 -0.937 0.379 1.00 0.00 C ATOM 354 C LEU A 24 -5.612 -1.076 -0.233 1.00 0.00 C ATOM 355 O LEU A 24 -5.221 -0.289 -1.071 1.00 0.00 O ATOM 356 CB LEU A 24 -8.016 -1.820 -0.366 1.00 0.00 C ATOM 357 CG LEU A 24 -8.061 -3.237 0.229 1.00 0.00 C ATOM 358 CD1 LEU A 24 -6.803 -4.009 -0.165 1.00 0.00 C ATOM 359 CD2 LEU A 24 -8.154 -3.166 1.755 1.00 0.00 C ATOM 0 H LEU A 24 -7.414 1.024 1.106 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.966 -1.243 1.424 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -9.007 -1.369 -0.313 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.747 -1.874 -1.421 1.00 0.00 H new ATOM 0 HG LEU A 24 -8.940 -3.750 -0.162 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.843 -5.012 0.261 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.744 -4.078 -1.251 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.923 -3.489 0.214 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.185 -4.175 2.165 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.283 -2.641 2.149 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.060 -2.631 2.040 1.00 0.00 H new ATOM 371 N CYS A 25 -4.862 -2.058 0.195 1.00 0.00 N ATOM 372 CA CYS A 25 -3.478 -2.262 -0.338 1.00 0.00 C ATOM 373 C CYS A 25 -2.487 -1.413 0.461 1.00 0.00 C ATOM 374 O CYS A 25 -2.401 -0.214 0.289 1.00 0.00 O ATOM 375 CB CYS A 25 -3.400 -1.860 -1.813 1.00 0.00 C ATOM 376 SG CYS A 25 -4.828 -2.516 -2.710 1.00 0.00 S ATOM 0 H CYS A 25 -5.151 -2.736 0.900 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.228 -3.319 -0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.372 -0.774 -1.901 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.478 -2.239 -2.253 1.00 0.00 H new ATOM 381 N VAL A 26 -1.730 -2.030 1.327 1.00 0.00 N ATOM 382 CA VAL A 26 -0.734 -1.265 2.130 1.00 0.00 C ATOM 383 C VAL A 26 0.650 -1.451 1.506 1.00 0.00 C ATOM 384 O VAL A 26 0.774 -1.880 0.375 1.00 0.00 O ATOM 385 CB VAL A 26 -0.715 -1.785 3.574 1.00 0.00 C ATOM 386 CG1 VAL A 26 -0.443 -0.623 4.530 1.00 0.00 C ATOM 387 CG2 VAL A 26 -2.067 -2.416 3.918 1.00 0.00 C ATOM 0 H VAL A 26 -1.758 -3.032 1.513 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.004 -0.209 2.136 1.00 0.00 H new ATOM 0 HB VAL A 26 0.069 -2.535 3.673 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.429 -0.991 5.556 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.522 -0.175 4.293 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.227 0.127 4.424 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.047 -2.783 4.944 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.854 -1.669 3.815 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.264 -3.246 3.240 1.00 0.00 H new ATOM 397 N CYS A 27 1.695 -1.141 2.225 1.00 0.00 N ATOM 398 CA CYS A 27 3.058 -1.315 1.650 1.00 0.00 C ATOM 399 C CYS A 27 3.597 -2.699 2.023 1.00 0.00 C ATOM 400 O CYS A 27 3.458 -3.647 1.277 1.00 0.00 O ATOM 401 CB CYS A 27 3.999 -0.233 2.194 1.00 0.00 C ATOM 402 SG CYS A 27 4.587 0.783 0.818 1.00 0.00 S ATOM 0 H CYS A 27 1.664 -0.778 3.178 1.00 0.00 H new ATOM 0 HA CYS A 27 3.002 -1.225 0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.478 0.387 2.924 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.842 -0.692 2.710 1.00 0.00 H new ATOM 407 N ALA A 28 4.210 -2.822 3.173 1.00 0.00 N ATOM 408 CA ALA A 28 4.762 -4.133 3.602 1.00 0.00 C ATOM 409 C ALA A 28 5.544 -3.917 4.898 1.00 0.00 C ATOM 410 O ALA A 28 5.174 -3.112 5.728 1.00 0.00 O ATOM 411 CB ALA A 28 5.698 -4.682 2.519 1.00 0.00 C ATOM 0 H ALA A 28 4.351 -2.060 3.836 1.00 0.00 H new ATOM 0 HA ALA A 28 3.955 -4.849 3.761 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.100 -5.643 2.839 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.143 -4.812 1.590 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.518 -3.982 2.357 1.00 0.00 H new ATOM 417 N GLU A 29 6.624 -4.618 5.078 1.00 0.00 N ATOM 418 CA GLU A 29 7.426 -4.439 6.316 1.00 0.00 C ATOM 419 C GLU A 29 8.609 -3.518 6.014 1.00 0.00 C ATOM 420 O GLU A 29 8.700 -2.418 6.521 1.00 0.00 O ATOM 421 CB GLU A 29 7.934 -5.800 6.773 1.00 0.00 C ATOM 422 CG GLU A 29 8.369 -5.725 8.238 1.00 0.00 C ATOM 423 CD GLU A 29 9.894 -5.618 8.312 1.00 0.00 C ATOM 424 OE1 GLU A 29 10.548 -6.160 7.437 1.00 0.00 O ATOM 425 OE2 GLU A 29 10.380 -4.997 9.242 1.00 0.00 O ATOM 0 H GLU A 29 6.987 -5.308 4.421 1.00 0.00 H new ATOM 0 HA GLU A 29 6.815 -3.996 7.102 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.151 -6.549 6.654 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.772 -6.113 6.151 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.909 -4.863 8.721 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.029 -6.610 8.775 1.00 0.00 H new ATOM 432 N GLY A 30 9.512 -3.957 5.181 1.00 0.00 N ATOM 433 CA GLY A 30 10.683 -3.105 4.831 1.00 0.00 C ATOM 434 C GLY A 30 10.406 -2.412 3.497 1.00 0.00 C ATOM 435 O GLY A 30 11.044 -2.686 2.500 1.00 0.00 O ATOM 0 H GLY A 30 9.489 -4.870 4.727 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.858 -2.365 5.612 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.585 -3.713 4.760 1.00 0.00 H new ATOM 439 N PHE A 31 9.451 -1.525 3.470 1.00 0.00 N ATOM 440 CA PHE A 31 9.119 -0.822 2.204 1.00 0.00 C ATOM 441 C PHE A 31 8.489 0.534 2.525 1.00 0.00 C ATOM 442 O PHE A 31 7.482 0.620 3.201 1.00 0.00 O ATOM 443 CB PHE A 31 8.127 -1.668 1.405 1.00 0.00 C ATOM 444 CG PHE A 31 8.833 -2.877 0.844 1.00 0.00 C ATOM 445 CD1 PHE A 31 9.016 -4.013 1.642 1.00 0.00 C ATOM 446 CD2 PHE A 31 9.303 -2.864 -0.474 1.00 0.00 C ATOM 447 CE1 PHE A 31 9.670 -5.136 1.121 1.00 0.00 C ATOM 448 CE2 PHE A 31 9.958 -3.986 -0.995 1.00 0.00 C ATOM 449 CZ PHE A 31 10.142 -5.122 -0.197 1.00 0.00 C ATOM 0 H PHE A 31 8.885 -1.257 4.275 1.00 0.00 H new ATOM 0 HA PHE A 31 10.026 -0.671 1.619 1.00 0.00 H new ATOM 0 HB2 PHE A 31 7.301 -1.980 2.045 1.00 0.00 H new ATOM 0 HB3 PHE A 31 7.698 -1.077 0.596 1.00 0.00 H new ATOM 0 HD1 PHE A 31 8.653 -4.023 2.659 1.00 0.00 H new ATOM 0 HD2 PHE A 31 9.160 -1.988 -1.089 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.810 -6.013 1.736 1.00 0.00 H new ATOM 0 HE2 PHE A 31 10.321 -3.976 -2.012 1.00 0.00 H new ATOM 0 HZ PHE A 31 10.648 -5.988 -0.598 1.00 0.00 H new ATOM 459 N ALA A 32 9.073 1.593 2.043 1.00 0.00 N ATOM 460 CA ALA A 32 8.512 2.947 2.313 1.00 0.00 C ATOM 461 C ALA A 32 7.503 3.298 1.219 1.00 0.00 C ATOM 462 O ALA A 32 7.863 3.448 0.068 1.00 0.00 O ATOM 463 CB ALA A 32 9.642 3.978 2.313 1.00 0.00 C ATOM 0 H ALA A 32 9.918 1.581 1.471 1.00 0.00 H new ATOM 0 HA ALA A 32 8.019 2.952 3.285 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.231 4.968 2.510 1.00 0.00 H new ATOM 0 HB2 ALA A 32 10.366 3.724 3.087 1.00 0.00 H new ATOM 0 HB3 ALA A 32 10.135 3.977 1.341 1.00 0.00 H new ATOM 469 N PRO A 33 6.265 3.414 1.614 1.00 0.00 N ATOM 470 CA PRO A 33 5.227 3.749 0.615 1.00 0.00 C ATOM 471 C PRO A 33 5.443 5.168 0.082 1.00 0.00 C ATOM 472 O PRO A 33 5.306 6.138 0.802 1.00 0.00 O ATOM 473 CB PRO A 33 3.890 3.657 1.357 1.00 0.00 C ATOM 474 CG PRO A 33 4.192 3.255 2.816 1.00 0.00 C ATOM 475 CD PRO A 33 5.714 3.102 2.950 1.00 0.00 C ATOM 0 HA PRO A 33 5.259 3.074 -0.240 1.00 0.00 H new ATOM 0 HB2 PRO A 33 3.367 4.613 1.324 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.240 2.921 0.884 1.00 0.00 H new ATOM 0 HG2 PRO A 33 3.821 4.012 3.506 1.00 0.00 H new ATOM 0 HG3 PRO A 33 3.690 2.321 3.068 1.00 0.00 H new ATOM 0 HD2 PRO A 33 6.111 3.780 3.706 1.00 0.00 H new ATOM 0 HD3 PRO A 33 5.981 2.091 3.257 1.00 0.00 H new ATOM 483 N ILE A 34 5.781 5.294 -1.174 1.00 0.00 N ATOM 484 CA ILE A 34 6.007 6.651 -1.757 1.00 0.00 C ATOM 485 C ILE A 34 4.929 7.612 -1.247 1.00 0.00 C ATOM 486 O ILE A 34 3.830 7.204 -0.929 1.00 0.00 O ATOM 487 CB ILE A 34 5.954 6.594 -3.291 1.00 0.00 C ATOM 488 CG1 ILE A 34 5.151 5.372 -3.751 1.00 0.00 C ATOM 489 CG2 ILE A 34 7.377 6.503 -3.845 1.00 0.00 C ATOM 490 CD1 ILE A 34 4.886 5.473 -5.254 1.00 0.00 C ATOM 0 H ILE A 34 5.911 4.517 -1.822 1.00 0.00 H new ATOM 0 HA ILE A 34 6.992 7.003 -1.452 1.00 0.00 H new ATOM 0 HB ILE A 34 5.468 7.497 -3.662 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.701 4.457 -3.528 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.208 5.317 -3.207 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.342 6.462 -4.934 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.946 7.379 -3.533 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.859 5.603 -3.464 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.315 4.604 -5.582 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.319 6.380 -5.463 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.835 5.507 -5.789 1.00 0.00 H new ATOM 502 N PRO A 35 5.294 8.863 -1.178 1.00 0.00 N ATOM 503 CA PRO A 35 4.337 9.880 -0.685 1.00 0.00 C ATOM 504 C PRO A 35 3.096 9.935 -1.583 1.00 0.00 C ATOM 505 O PRO A 35 1.982 10.031 -1.108 1.00 0.00 O ATOM 506 CB PRO A 35 5.089 11.214 -0.742 1.00 0.00 C ATOM 507 CG PRO A 35 6.491 10.936 -1.327 1.00 0.00 C ATOM 508 CD PRO A 35 6.593 9.428 -1.594 1.00 0.00 C ATOM 0 HA PRO A 35 3.992 9.648 0.323 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.551 11.931 -1.362 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.169 11.651 0.253 1.00 0.00 H new ATOM 0 HG2 PRO A 35 6.640 11.499 -2.249 1.00 0.00 H new ATOM 0 HG3 PRO A 35 7.266 11.255 -0.630 1.00 0.00 H new ATOM 0 HD2 PRO A 35 6.788 9.229 -2.648 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.413 8.984 -1.029 1.00 0.00 H new ATOM 516 N HIS A 36 3.278 9.886 -2.874 1.00 0.00 N ATOM 517 CA HIS A 36 2.104 9.946 -3.792 1.00 0.00 C ATOM 518 C HIS A 36 1.553 8.537 -4.030 1.00 0.00 C ATOM 519 O HIS A 36 0.963 8.258 -5.055 1.00 0.00 O ATOM 520 CB HIS A 36 2.527 10.565 -5.127 1.00 0.00 C ATOM 521 CG HIS A 36 3.855 9.999 -5.554 1.00 0.00 C ATOM 522 ND1 HIS A 36 4.746 10.717 -6.337 1.00 0.00 N ATOM 523 CD2 HIS A 36 4.455 8.788 -5.318 1.00 0.00 C ATOM 524 CE1 HIS A 36 5.824 9.938 -6.542 1.00 0.00 C ATOM 525 NE2 HIS A 36 5.698 8.751 -5.943 1.00 0.00 N ATOM 0 H HIS A 36 4.186 9.807 -3.333 1.00 0.00 H new ATOM 0 HA HIS A 36 1.327 10.560 -3.337 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.773 10.362 -5.888 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.597 11.648 -5.030 1.00 0.00 H new ATOM 0 HD1 HIS A 36 4.609 11.663 -6.693 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.028 7.985 -4.736 1.00 0.00 H new ATOM 0 HE1 HIS A 36 6.686 10.236 -7.120 1.00 0.00 H new ATOM 533 N GLU A 37 1.733 7.647 -3.092 1.00 0.00 N ATOM 534 CA GLU A 37 1.211 6.263 -3.269 1.00 0.00 C ATOM 535 C GLU A 37 1.561 5.421 -2.036 1.00 0.00 C ATOM 536 O GLU A 37 2.720 5.250 -1.715 1.00 0.00 O ATOM 537 CB GLU A 37 1.842 5.634 -4.515 1.00 0.00 C ATOM 538 CG GLU A 37 0.739 5.124 -5.445 1.00 0.00 C ATOM 539 CD GLU A 37 0.435 6.184 -6.505 1.00 0.00 C ATOM 540 OE1 GLU A 37 1.375 6.762 -7.025 1.00 0.00 O ATOM 541 OE2 GLU A 37 -0.735 6.398 -6.782 1.00 0.00 O ATOM 0 H GLU A 37 2.219 7.819 -2.212 1.00 0.00 H new ATOM 0 HA GLU A 37 0.128 6.297 -3.389 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.458 6.368 -5.033 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.499 4.813 -4.228 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.052 4.196 -5.923 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.160 4.900 -4.871 1.00 0.00 H new ATOM 548 N PRO A 38 0.540 4.924 -1.383 1.00 0.00 N ATOM 549 CA PRO A 38 0.798 4.099 -0.180 1.00 0.00 C ATOM 550 C PRO A 38 0.730 2.609 -0.531 1.00 0.00 C ATOM 551 O PRO A 38 1.522 1.815 -0.062 1.00 0.00 O ATOM 552 CB PRO A 38 -0.309 4.459 0.817 1.00 0.00 C ATOM 553 CG PRO A 38 -1.236 5.488 0.136 1.00 0.00 C ATOM 554 CD PRO A 38 -0.674 5.763 -1.266 1.00 0.00 C ATOM 0 HA PRO A 38 1.789 4.289 0.232 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.870 3.569 1.104 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.118 4.874 1.730 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.254 5.103 0.072 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.280 6.408 0.718 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -1.402 5.508 -2.036 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.434 6.819 -1.391 1.00 0.00 H new ATOM 562 N HIS A 39 -0.210 2.222 -1.352 1.00 0.00 N ATOM 563 CA HIS A 39 -0.329 0.786 -1.731 1.00 0.00 C ATOM 564 C HIS A 39 0.936 0.349 -2.470 1.00 0.00 C ATOM 565 O HIS A 39 1.212 -0.826 -2.612 1.00 0.00 O ATOM 566 CB HIS A 39 -1.537 0.607 -2.649 1.00 0.00 C ATOM 567 CG HIS A 39 -1.409 1.549 -3.813 1.00 0.00 C ATOM 568 ND1 HIS A 39 -2.229 2.655 -3.966 1.00 0.00 N ATOM 569 CD2 HIS A 39 -0.549 1.569 -4.881 1.00 0.00 C ATOM 570 CE1 HIS A 39 -1.846 3.291 -5.089 1.00 0.00 C ATOM 571 NE2 HIS A 39 -0.826 2.669 -5.687 1.00 0.00 N ATOM 0 H HIS A 39 -0.901 2.840 -1.777 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.455 0.180 -0.834 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.593 -0.423 -3.002 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.459 0.807 -2.102 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -2.985 2.936 -3.342 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.226 0.841 -5.068 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.307 4.194 -5.461 1.00 0.00 H new ATOM 579 N ARG A 40 1.708 1.288 -2.939 1.00 0.00 N ATOM 580 CA ARG A 40 2.956 0.936 -3.668 1.00 0.00 C ATOM 581 C ARG A 40 4.159 1.334 -2.817 1.00 0.00 C ATOM 582 O ARG A 40 4.056 2.162 -1.933 1.00 0.00 O ATOM 583 CB ARG A 40 3.001 1.688 -4.999 1.00 0.00 C ATOM 584 CG ARG A 40 2.887 0.688 -6.151 1.00 0.00 C ATOM 585 CD ARG A 40 3.161 1.403 -7.475 1.00 0.00 C ATOM 586 NE ARG A 40 2.049 2.350 -7.766 1.00 0.00 N ATOM 587 CZ ARG A 40 2.205 3.284 -8.663 1.00 0.00 C ATOM 588 NH1 ARG A 40 2.282 2.970 -9.927 1.00 0.00 N ATOM 589 NH2 ARG A 40 2.286 4.535 -8.295 1.00 0.00 N ATOM 0 H ARG A 40 1.527 2.288 -2.848 1.00 0.00 H new ATOM 0 HA ARG A 40 2.979 -0.137 -3.860 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.187 2.411 -5.049 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.932 2.250 -5.081 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.598 -0.127 -6.011 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.892 0.244 -6.164 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.107 1.942 -7.421 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.254 0.675 -8.281 1.00 0.00 H new ATOM 0 HE ARG A 40 1.165 2.268 -7.264 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.220 1.993 -10.215 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.404 3.701 -10.628 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.227 4.781 -7.307 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.408 5.266 -8.996 1.00 0.00 H new ATOM 603 N CYS A 41 5.298 0.751 -3.062 1.00 0.00 N ATOM 604 CA CYS A 41 6.491 1.103 -2.245 1.00 0.00 C ATOM 605 C CYS A 41 7.732 1.198 -3.129 1.00 0.00 C ATOM 606 O CYS A 41 7.689 0.939 -4.315 1.00 0.00 O ATOM 607 CB CYS A 41 6.718 0.026 -1.186 1.00 0.00 C ATOM 608 SG CYS A 41 5.122 -0.572 -0.579 1.00 0.00 S ATOM 0 H CYS A 41 5.454 0.051 -3.787 1.00 0.00 H new ATOM 0 HA CYS A 41 6.316 2.067 -1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 41 7.290 -0.800 -1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.304 0.431 -0.361 1.00 0.00 H new ATOM 613 N GLN A 42 8.840 1.566 -2.548 1.00 0.00 N ATOM 614 CA GLN A 42 10.098 1.678 -3.336 1.00 0.00 C ATOM 615 C GLN A 42 11.257 1.105 -2.518 1.00 0.00 C ATOM 616 O GLN A 42 12.408 1.425 -2.741 1.00 0.00 O ATOM 617 CB GLN A 42 10.373 3.150 -3.650 1.00 0.00 C ATOM 618 CG GLN A 42 10.885 3.280 -5.086 1.00 0.00 C ATOM 619 CD GLN A 42 11.549 4.646 -5.270 1.00 0.00 C ATOM 620 OE1 GLN A 42 12.486 4.783 -6.031 1.00 0.00 O ATOM 621 NE2 GLN A 42 11.100 5.671 -4.598 1.00 0.00 N ATOM 0 H GLN A 42 8.928 1.795 -1.558 1.00 0.00 H new ATOM 0 HA GLN A 42 9.998 1.122 -4.268 1.00 0.00 H new ATOM 0 HB2 GLN A 42 9.463 3.736 -3.523 1.00 0.00 H new ATOM 0 HB3 GLN A 42 11.109 3.550 -2.953 1.00 0.00 H new ATOM 0 HG2 GLN A 42 11.599 2.485 -5.302 1.00 0.00 H new ATOM 0 HG3 GLN A 42 10.060 3.167 -5.789 1.00 0.00 H new ATOM 0 HE21 GLN A 42 10.313 5.557 -3.959 1.00 0.00 H new ATOM 0 HE22 GLN A 42 11.536 6.586 -4.712 1.00 0.00 H new ATOM 630 N MET A 43 10.961 0.255 -1.573 1.00 0.00 N ATOM 631 CA MET A 43 12.041 -0.345 -0.737 1.00 0.00 C ATOM 632 C MET A 43 12.775 0.762 0.025 1.00 0.00 C ATOM 633 O MET A 43 13.301 1.688 -0.560 1.00 0.00 O ATOM 634 CB MET A 43 13.034 -1.082 -1.641 1.00 0.00 C ATOM 635 CG MET A 43 12.983 -2.581 -1.342 1.00 0.00 C ATOM 636 SD MET A 43 13.352 -3.509 -2.853 1.00 0.00 S ATOM 637 CE MET A 43 15.154 -3.353 -2.782 1.00 0.00 C ATOM 0 H MET A 43 10.016 -0.051 -1.343 1.00 0.00 H new ATOM 0 HA MET A 43 11.602 -1.046 -0.027 1.00 0.00 H new ATOM 0 HB2 MET A 43 12.792 -0.901 -2.688 1.00 0.00 H new ATOM 0 HB3 MET A 43 14.042 -0.702 -1.477 1.00 0.00 H new ATOM 0 HG2 MET A 43 13.703 -2.832 -0.563 1.00 0.00 H new ATOM 0 HG3 MET A 43 11.997 -2.855 -0.966 1.00 0.00 H new ATOM 0 HE1 MET A 43 15.597 -3.864 -3.637 1.00 0.00 H new ATOM 0 HE2 MET A 43 15.429 -2.299 -2.806 1.00 0.00 H new ATOM 0 HE3 MET A 43 15.522 -3.803 -1.860 1.00 0.00 H new ATOM 647 N PHE A 44 12.815 0.671 1.327 1.00 0.00 N ATOM 648 CA PHE A 44 13.516 1.716 2.127 1.00 0.00 C ATOM 649 C PHE A 44 14.969 1.827 1.661 1.00 0.00 C ATOM 650 O PHE A 44 15.522 0.815 1.261 1.00 0.00 O ATOM 651 CB PHE A 44 13.483 1.331 3.607 1.00 0.00 C ATOM 652 CG PHE A 44 13.356 2.577 4.452 1.00 0.00 C ATOM 653 CD1 PHE A 44 14.476 3.384 4.684 1.00 0.00 C ATOM 654 CD2 PHE A 44 12.117 2.925 5.003 1.00 0.00 C ATOM 655 CE1 PHE A 44 14.358 4.539 5.467 1.00 0.00 C ATOM 656 CE2 PHE A 44 11.998 4.080 5.786 1.00 0.00 C ATOM 657 CZ PHE A 44 13.119 4.887 6.018 1.00 0.00 C ATOM 658 OXT PHE A 44 15.506 2.921 1.713 1.00 0.00 O ATOM 0 H PHE A 44 12.393 -0.081 1.871 1.00 0.00 H new ATOM 0 HA PHE A 44 13.017 2.675 1.989 1.00 0.00 H new ATOM 0 HB2 PHE A 44 12.645 0.661 3.800 1.00 0.00 H new ATOM 0 HB3 PHE A 44 14.391 0.790 3.873 1.00 0.00 H new ATOM 0 HD1 PHE A 44 15.432 3.116 4.259 1.00 0.00 H new ATOM 0 HD2 PHE A 44 11.253 2.303 4.824 1.00 0.00 H new ATOM 0 HE1 PHE A 44 15.223 5.161 5.646 1.00 0.00 H new ATOM 0 HE2 PHE A 44 11.042 4.348 6.211 1.00 0.00 H new ATOM 0 HZ PHE A 44 13.028 5.778 6.622 1.00 0.00 H new TER 668 PHE A 44