USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot -108:sc= 0.253 USER MOD Single : A 16 GLN : amide:sc= -0.18 X(o=-0.18,f=0) USER MOD Single : A 17 GLN : amide:sc= -1.89 K(o=-1.9,f=-2.5!) USER MOD Single : A 18 HIS : no HD1:sc= -0.187 X(o=-0.19,f=-0.022) USER MOD Single : A 19 GLN : amide:sc= -0.143 K(o=-0.14,f=-3.1!) USER MOD Single : A 20 SER OG : rot 36:sc= 0.26 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.042 X(o=0.042,f=-0.0065) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0.0735 K(o=0.073,f=-0.44!) USER MOD Single : A 38 SER OG : rot 6:sc= 0.666 USER MOD Single : A 42 GLN :FLIP amide:sc= 1.22 F(o=-0.76,f=1.2) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -7.12! C(o=-7.8!,f=-7.1!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 4 9.003 0.675 2.664 1.00 0.00 N ATOM 53 CA VAL A 4 9.774 1.840 3.145 1.00 0.00 C ATOM 54 C VAL A 4 8.972 3.116 2.952 1.00 0.00 C ATOM 55 O VAL A 4 9.305 4.153 3.492 1.00 0.00 O ATOM 56 CB VAL A 4 11.065 1.934 2.315 1.00 0.00 C ATOM 57 CG1 VAL A 4 12.257 1.547 3.190 1.00 0.00 C ATOM 58 CG2 VAL A 4 10.979 0.966 1.129 1.00 0.00 C ATOM 0 HA VAL A 4 9.998 1.720 4.205 1.00 0.00 H new ATOM 0 HB VAL A 4 11.190 2.953 1.950 1.00 0.00 H new ATOM 0 HG11 VAL A 4 13.174 1.612 2.605 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.320 2.226 4.040 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.128 0.526 3.550 1.00 0.00 H new ATOM 0 HG21 VAL A 4 11.893 1.031 0.539 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.857 -0.052 1.498 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.125 1.230 0.505 1.00 0.00 H new ATOM 68 N ILE A 5 7.923 3.004 2.177 1.00 0.00 N ATOM 69 CA ILE A 5 7.063 4.172 1.912 1.00 0.00 C ATOM 70 C ILE A 5 5.695 3.993 2.564 1.00 0.00 C ATOM 71 O ILE A 5 5.414 2.968 3.144 1.00 0.00 O ATOM 72 CB ILE A 5 6.883 4.276 0.405 1.00 0.00 C ATOM 73 CG1 ILE A 5 6.469 2.926 -0.159 1.00 0.00 C ATOM 74 CG2 ILE A 5 8.228 4.681 -0.223 1.00 0.00 C ATOM 75 CD1 ILE A 5 5.324 3.130 -1.153 1.00 0.00 C ATOM 0 H ILE A 5 7.632 2.141 1.717 1.00 0.00 H new ATOM 0 HA ILE A 5 7.524 5.071 2.322 1.00 0.00 H new ATOM 0 HB ILE A 5 6.115 5.015 0.179 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.316 2.449 -0.653 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.154 2.262 0.646 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.116 4.760 -1.304 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.543 5.644 0.180 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.980 3.927 0.010 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.021 2.166 -1.562 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.477 3.590 -0.643 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.657 3.780 -1.963 1.00 0.00 H new ATOM 87 N CYS A 6 4.866 4.995 2.449 1.00 0.00 N ATOM 88 CA CYS A 6 3.514 4.902 3.054 1.00 0.00 C ATOM 89 C CYS A 6 2.493 5.597 2.164 1.00 0.00 C ATOM 90 O CYS A 6 2.482 6.802 2.066 1.00 0.00 O ATOM 91 CB CYS A 6 3.554 5.613 4.413 1.00 0.00 C ATOM 92 SG CYS A 6 3.747 4.580 5.887 1.00 0.00 S ATOM 0 H CYS A 6 5.069 5.869 1.964 1.00 0.00 H new ATOM 0 HA CYS A 6 3.230 3.856 3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.375 6.330 4.394 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.633 6.186 4.521 1.00 0.00 H new ATOM 97 N ARG A 7 1.639 4.824 1.547 1.00 0.00 N ATOM 98 CA ARG A 7 0.616 5.431 0.660 1.00 0.00 C ATOM 99 C ARG A 7 -0.656 5.801 1.416 1.00 0.00 C ATOM 100 O ARG A 7 -1.394 4.941 1.852 1.00 0.00 O ATOM 101 CB ARG A 7 0.254 4.394 -0.408 1.00 0.00 C ATOM 102 CG ARG A 7 -0.700 5.028 -1.427 1.00 0.00 C ATOM 103 CD ARG A 7 -0.948 4.039 -2.570 1.00 0.00 C ATOM 104 NE ARG A 7 -2.324 4.250 -3.104 1.00 0.00 N ATOM 105 CZ ARG A 7 -3.125 3.228 -3.233 1.00 0.00 C ATOM 106 NH1 ARG A 7 -2.727 2.195 -3.924 1.00 0.00 N ATOM 107 NH2 ARG A 7 -4.300 3.273 -2.667 1.00 0.00 N ATOM 0 H ARG A 7 1.609 3.807 1.620 1.00 0.00 H new ATOM 0 HA ARG A 7 1.028 6.344 0.231 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.156 4.040 -0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.215 3.526 0.056 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.643 5.290 -0.946 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.273 5.952 -1.816 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.211 4.184 -3.360 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.835 3.015 -2.213 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.636 5.185 -3.366 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.802 2.195 -4.354 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.341 1.388 -4.034 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.579 4.097 -2.135 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.940 2.484 -2.757 1.00 0.00 H new ATOM 121 N ASP A 8 -0.885 7.084 1.548 1.00 0.00 N ATOM 122 CA ASP A 8 -2.103 7.542 2.268 1.00 0.00 C ATOM 123 C ASP A 8 -3.205 7.904 1.272 1.00 0.00 C ATOM 124 O ASP A 8 -3.022 8.763 0.420 1.00 0.00 O ATOM 125 CB ASP A 8 -1.750 8.779 3.094 1.00 0.00 C ATOM 126 CG ASP A 8 -2.822 8.985 4.160 1.00 0.00 C ATOM 127 OD1 ASP A 8 -2.922 8.111 5.003 1.00 0.00 O ATOM 128 OD2 ASP A 8 -3.480 10.001 4.072 1.00 0.00 O ATOM 0 H ASP A 8 -0.284 7.826 1.190 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.460 6.741 2.915 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.773 8.654 3.561 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.685 9.656 2.450 1.00 0.00 H new ATOM 133 N GLU A 9 -4.331 7.244 1.401 1.00 0.00 N ATOM 134 CA GLU A 9 -5.461 7.519 0.481 1.00 0.00 C ATOM 135 C GLU A 9 -6.308 8.696 0.953 1.00 0.00 C ATOM 136 O GLU A 9 -7.279 9.054 0.317 1.00 0.00 O ATOM 137 CB GLU A 9 -6.346 6.271 0.439 1.00 0.00 C ATOM 138 CG GLU A 9 -7.042 6.106 1.793 1.00 0.00 C ATOM 139 CD GLU A 9 -7.604 4.687 1.905 1.00 0.00 C ATOM 140 OE1 GLU A 9 -7.660 4.044 0.870 1.00 0.00 O ATOM 141 OE2 GLU A 9 -7.946 4.328 3.020 1.00 0.00 O ATOM 0 H GLU A 9 -4.509 6.528 2.106 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.057 7.768 -0.500 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.086 6.361 -0.356 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.744 5.390 0.216 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.337 6.295 2.602 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.845 6.836 1.893 1.00 0.00 H new ATOM 148 N LYS A 10 -5.933 9.280 2.053 1.00 0.00 N ATOM 149 CA LYS A 10 -6.722 10.433 2.560 1.00 0.00 C ATOM 150 C LYS A 10 -6.277 11.699 1.862 1.00 0.00 C ATOM 151 O LYS A 10 -6.900 12.736 1.972 1.00 0.00 O ATOM 152 CB LYS A 10 -6.460 10.579 4.069 1.00 0.00 C ATOM 153 CG LYS A 10 -7.783 10.484 4.843 1.00 0.00 C ATOM 154 CD LYS A 10 -8.241 9.025 4.882 1.00 0.00 C ATOM 155 CE LYS A 10 -9.731 8.977 5.229 1.00 0.00 C ATOM 156 NZ LYS A 10 -10.559 9.180 4.007 1.00 0.00 N ATOM 0 H LYS A 10 -5.126 9.014 2.617 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.782 10.267 2.370 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.776 9.800 4.405 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.978 11.535 4.272 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.653 10.864 5.856 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.542 11.103 4.366 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.064 8.549 3.917 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.665 8.470 5.622 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.974 8.017 5.684 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.964 9.747 5.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.567 9.144 4.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.340 10.107 3.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.349 8.431 3.317 1.00 0.00 H new ATOM 170 N THR A 11 -5.197 11.583 1.156 1.00 0.00 N ATOM 171 CA THR A 11 -4.662 12.750 0.424 1.00 0.00 C ATOM 172 C THR A 11 -4.015 12.287 -0.867 1.00 0.00 C ATOM 173 O THR A 11 -3.728 13.077 -1.741 1.00 0.00 O ATOM 174 CB THR A 11 -3.604 13.437 1.291 1.00 0.00 C ATOM 175 OG1 THR A 11 -2.654 13.957 0.384 1.00 0.00 O ATOM 176 CG2 THR A 11 -2.826 12.410 2.114 1.00 0.00 C ATOM 0 H THR A 11 -4.658 10.723 1.054 1.00 0.00 H new ATOM 0 HA THR A 11 -5.473 13.443 0.198 1.00 0.00 H new ATOM 0 HB THR A 11 -4.081 14.169 1.943 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.944 14.415 0.881 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.080 12.921 2.722 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.514 11.868 2.763 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.329 11.708 1.444 1.00 0.00 H new ATOM 184 N GLN A 12 -3.787 10.998 -0.952 1.00 0.00 N ATOM 185 CA GLN A 12 -3.159 10.431 -2.167 1.00 0.00 C ATOM 186 C GLN A 12 -1.722 10.869 -2.241 1.00 0.00 C ATOM 187 O GLN A 12 -1.221 11.203 -3.299 1.00 0.00 O ATOM 188 CB GLN A 12 -3.904 10.932 -3.426 1.00 0.00 C ATOM 189 CG GLN A 12 -5.403 11.055 -3.130 1.00 0.00 C ATOM 190 CD GLN A 12 -6.195 10.627 -4.368 1.00 0.00 C ATOM 191 OE1 GLN A 12 -6.734 11.445 -5.088 1.00 0.00 O ATOM 192 NE2 GLN A 12 -6.289 9.355 -4.652 1.00 0.00 N ATOM 0 H GLN A 12 -4.013 10.319 -0.225 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.213 9.343 -2.120 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.505 11.898 -3.735 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.743 10.241 -4.254 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.670 10.430 -2.278 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.650 12.082 -2.862 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.839 8.664 -4.052 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.812 9.053 -5.474 1.00 0.00 H new ATOM 201 N MET A 13 -1.084 10.864 -1.101 1.00 0.00 N ATOM 202 CA MET A 13 0.332 11.274 -1.043 1.00 0.00 C ATOM 203 C MET A 13 1.165 10.189 -0.393 1.00 0.00 C ATOM 204 O MET A 13 0.835 9.708 0.674 1.00 0.00 O ATOM 205 CB MET A 13 0.427 12.551 -0.195 1.00 0.00 C ATOM 206 CG MET A 13 1.854 13.096 -0.258 1.00 0.00 C ATOM 207 SD MET A 13 2.470 13.632 -1.873 1.00 0.00 S ATOM 208 CE MET A 13 3.364 15.098 -1.298 1.00 0.00 C ATOM 0 H MET A 13 -1.493 10.591 -0.207 1.00 0.00 H new ATOM 0 HA MET A 13 0.705 11.449 -2.052 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.276 13.298 -0.563 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.153 12.336 0.838 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.922 13.942 0.426 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.526 12.325 0.120 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.832 15.595 -2.148 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.667 15.783 -0.816 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.131 14.799 -0.584 1.00 0.00 H new ATOM 218 N ILE A 14 2.233 9.821 -1.044 1.00 0.00 N ATOM 219 CA ILE A 14 3.095 8.771 -0.478 1.00 0.00 C ATOM 220 C ILE A 14 4.250 9.372 0.301 1.00 0.00 C ATOM 221 O ILE A 14 4.933 10.255 -0.178 1.00 0.00 O ATOM 222 CB ILE A 14 3.640 7.938 -1.624 1.00 0.00 C ATOM 223 CG1 ILE A 14 2.488 7.552 -2.544 1.00 0.00 C ATOM 224 CG2 ILE A 14 4.270 6.659 -1.037 1.00 0.00 C ATOM 225 CD1 ILE A 14 2.919 6.415 -3.470 1.00 0.00 C ATOM 0 H ILE A 14 2.537 10.205 -1.938 1.00 0.00 H new ATOM 0 HA ILE A 14 2.510 8.157 0.207 1.00 0.00 H new ATOM 0 HB ILE A 14 4.385 8.502 -2.185 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.626 7.243 -1.952 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.177 8.415 -3.133 1.00 0.00 H new ATOM 0 HG21 ILE A 14 4.668 6.046 -1.845 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.077 6.930 -0.356 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.511 6.096 -0.494 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.090 6.145 -4.124 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.767 6.739 -4.073 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.207 5.549 -2.874 1.00 0.00 H new ATOM 237 N TYR A 15 4.446 8.871 1.495 1.00 0.00 N ATOM 238 CA TYR A 15 5.547 9.383 2.344 1.00 0.00 C ATOM 239 C TYR A 15 6.670 8.356 2.451 1.00 0.00 C ATOM 240 O TYR A 15 6.491 7.201 2.120 1.00 0.00 O ATOM 241 CB TYR A 15 4.976 9.655 3.740 1.00 0.00 C ATOM 242 CG TYR A 15 3.791 10.613 3.618 1.00 0.00 C ATOM 243 CD1 TYR A 15 3.990 11.978 3.651 1.00 0.00 C ATOM 244 CD2 TYR A 15 2.507 10.128 3.472 1.00 0.00 C ATOM 245 CE1 TYR A 15 2.922 12.846 3.539 1.00 0.00 C ATOM 246 CE2 TYR A 15 1.438 10.996 3.360 1.00 0.00 C ATOM 247 CZ TYR A 15 1.639 12.362 3.393 1.00 0.00 C ATOM 248 OH TYR A 15 0.571 13.229 3.281 1.00 0.00 O ATOM 0 H TYR A 15 3.886 8.128 1.913 1.00 0.00 H new ATOM 0 HA TYR A 15 5.957 10.292 1.903 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.659 8.722 4.205 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.744 10.086 4.383 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.990 12.371 3.765 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.337 9.062 3.445 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.093 13.912 3.566 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.438 10.604 3.246 1.00 0.00 H new ATOM 0 HH TYR A 15 0.039 13.201 4.104 1.00 0.00 H new ATOM 258 N GLN A 16 7.809 8.796 2.915 1.00 0.00 N ATOM 259 CA GLN A 16 8.953 7.865 3.050 1.00 0.00 C ATOM 260 C GLN A 16 8.966 7.184 4.406 1.00 0.00 C ATOM 261 O GLN A 16 8.000 7.215 5.141 1.00 0.00 O ATOM 262 CB GLN A 16 10.244 8.679 2.899 1.00 0.00 C ATOM 263 CG GLN A 16 10.252 9.357 1.529 1.00 0.00 C ATOM 264 CD GLN A 16 11.682 9.379 0.984 1.00 0.00 C ATOM 265 OE1 GLN A 16 11.912 9.194 -0.195 1.00 0.00 O ATOM 266 NE2 GLN A 16 12.671 9.600 1.807 1.00 0.00 N ATOM 0 H GLN A 16 7.991 9.757 3.204 1.00 0.00 H new ATOM 0 HA GLN A 16 8.868 7.093 2.285 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.311 9.427 3.689 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.113 8.028 3.001 1.00 0.00 H new ATOM 0 HG2 GLN A 16 9.597 8.822 0.842 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.866 10.373 1.611 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.485 9.756 2.798 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.630 9.617 1.459 1.00 0.00 H new ATOM 275 N GLN A 17 10.076 6.582 4.702 1.00 0.00 N ATOM 276 CA GLN A 17 10.217 5.876 5.999 1.00 0.00 C ATOM 277 C GLN A 17 10.489 6.847 7.147 1.00 0.00 C ATOM 278 O GLN A 17 11.254 7.780 7.006 1.00 0.00 O ATOM 279 CB GLN A 17 11.407 4.911 5.888 1.00 0.00 C ATOM 280 CG GLN A 17 11.049 3.591 6.577 1.00 0.00 C ATOM 281 CD GLN A 17 12.258 2.653 6.535 1.00 0.00 C ATOM 282 OE1 GLN A 17 12.149 1.498 6.173 1.00 0.00 O ATOM 283 NE2 GLN A 17 13.427 3.108 6.896 1.00 0.00 N ATOM 0 H GLN A 17 10.898 6.548 4.098 1.00 0.00 H new ATOM 0 HA GLN A 17 9.285 5.351 6.211 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.651 4.734 4.840 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.291 5.349 6.352 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.753 3.775 7.610 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.197 3.127 6.079 1.00 0.00 H new ATOM 0 HE21 GLN A 17 13.525 4.076 7.201 1.00 0.00 H new ATOM 0 HE22 GLN A 17 14.242 2.495 6.873 1.00 0.00 H new ATOM 292 N HIS A 18 9.851 6.603 8.270 1.00 0.00 N ATOM 293 CA HIS A 18 10.055 7.498 9.451 1.00 0.00 C ATOM 294 C HIS A 18 9.673 8.934 9.120 1.00 0.00 C ATOM 295 O HIS A 18 10.117 9.868 9.762 1.00 0.00 O ATOM 296 CB HIS A 18 11.544 7.444 9.866 1.00 0.00 C ATOM 297 CG HIS A 18 11.661 6.774 11.236 1.00 0.00 C ATOM 298 ND1 HIS A 18 12.409 7.160 12.158 1.00 0.00 N ATOM 299 CD2 HIS A 18 11.011 5.659 11.732 1.00 0.00 C ATOM 300 CE1 HIS A 18 12.309 6.418 13.182 1.00 0.00 C ATOM 301 NE2 HIS A 18 11.435 5.426 13.005 1.00 0.00 N ATOM 0 H HIS A 18 9.203 5.829 8.417 1.00 0.00 H new ATOM 0 HA HIS A 18 9.419 7.155 10.267 1.00 0.00 H new ATOM 0 HB2 HIS A 18 12.120 6.889 9.126 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.960 8.451 9.904 1.00 0.00 H new ATOM 0 HD2 HIS A 18 10.284 5.068 11.196 1.00 0.00 H new ATOM 0 HE1 HIS A 18 12.868 6.572 14.093 1.00 0.00 H new ATOM 0 HE2 HIS A 18 11.158 4.688 13.652 1.00 0.00 H new ATOM 309 N GLN A 19 8.842 9.082 8.128 1.00 0.00 N ATOM 310 CA GLN A 19 8.408 10.442 7.728 1.00 0.00 C ATOM 311 C GLN A 19 7.045 10.756 8.346 1.00 0.00 C ATOM 312 O GLN A 19 6.113 9.992 8.206 1.00 0.00 O ATOM 313 CB GLN A 19 8.295 10.469 6.202 1.00 0.00 C ATOM 314 CG GLN A 19 8.192 11.920 5.727 1.00 0.00 C ATOM 315 CD GLN A 19 9.577 12.410 5.301 1.00 0.00 C ATOM 316 OE1 GLN A 19 10.273 11.758 4.546 1.00 0.00 O ATOM 317 NE2 GLN A 19 10.017 13.549 5.762 1.00 0.00 N ATOM 0 H GLN A 19 8.446 8.319 7.579 1.00 0.00 H new ATOM 0 HA GLN A 19 9.127 11.185 8.074 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.164 9.988 5.753 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.418 9.906 5.881 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.495 11.993 4.892 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.800 12.550 6.526 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.438 14.101 6.395 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.940 13.888 5.489 1.00 0.00 H new ATOM 326 N SER A 20 6.950 11.878 9.017 1.00 0.00 N ATOM 327 CA SER A 20 5.654 12.246 9.648 1.00 0.00 C ATOM 328 C SER A 20 4.802 13.157 8.772 1.00 0.00 C ATOM 329 O SER A 20 5.292 14.092 8.170 1.00 0.00 O ATOM 330 CB SER A 20 5.960 12.989 10.954 1.00 0.00 C ATOM 331 OG SER A 20 6.796 14.067 10.554 1.00 0.00 O ATOM 0 H SER A 20 7.709 12.546 9.152 1.00 0.00 H new ATOM 0 HA SER A 20 5.091 11.327 9.810 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.048 13.348 11.431 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.462 12.341 11.673 1.00 0.00 H new ATOM 0 HG SER A 20 6.513 14.392 9.674 1.00 0.00 H new ATOM 337 N TRP A 21 3.527 12.856 8.723 1.00 0.00 N ATOM 338 CA TRP A 21 2.599 13.678 7.904 1.00 0.00 C ATOM 339 C TRP A 21 1.223 13.728 8.560 1.00 0.00 C ATOM 340 O TRP A 21 0.621 12.709 8.832 1.00 0.00 O ATOM 341 CB TRP A 21 2.487 13.077 6.483 1.00 0.00 C ATOM 342 CG TRP A 21 1.572 11.833 6.467 1.00 0.00 C ATOM 343 CD1 TRP A 21 0.270 11.867 6.185 1.00 0.00 C ATOM 344 CD2 TRP A 21 1.992 10.589 6.596 1.00 0.00 C ATOM 345 NE1 TRP A 21 -0.080 10.564 6.133 1.00 0.00 N ATOM 346 CE2 TRP A 21 0.955 9.692 6.381 1.00 0.00 C ATOM 347 CE3 TRP A 21 3.254 10.106 6.900 1.00 0.00 C ATOM 348 CZ2 TRP A 21 1.178 8.338 6.463 1.00 0.00 C ATOM 349 CZ3 TRP A 21 3.472 8.745 6.985 1.00 0.00 C ATOM 350 CH2 TRP A 21 2.434 7.863 6.765 1.00 0.00 C ATOM 0 H TRP A 21 3.094 12.075 9.217 1.00 0.00 H new ATOM 0 HA TRP A 21 2.990 14.693 7.834 1.00 0.00 H new ATOM 0 HB2 TRP A 21 2.094 13.829 5.799 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.479 12.805 6.122 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.357 12.733 6.034 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -1.029 10.253 5.928 1.00 0.00 H new ATOM 0 HE3 TRP A 21 4.068 10.794 7.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.367 7.646 6.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.456 8.370 7.224 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.607 6.799 6.830 1.00 0.00 H new ATOM 361 N LEU A 22 0.752 14.926 8.804 1.00 0.00 N ATOM 362 CA LEU A 22 -0.580 15.080 9.444 1.00 0.00 C ATOM 363 C LEU A 22 -1.712 14.893 8.445 1.00 0.00 C ATOM 364 O LEU A 22 -1.505 14.909 7.248 1.00 0.00 O ATOM 365 CB LEU A 22 -0.677 16.515 10.009 1.00 0.00 C ATOM 366 CG LEU A 22 0.103 16.630 11.338 1.00 0.00 C ATOM 367 CD1 LEU A 22 -0.671 15.928 12.465 1.00 0.00 C ATOM 368 CD2 LEU A 22 1.492 15.987 11.187 1.00 0.00 C ATOM 0 H LEU A 22 1.234 15.798 8.587 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.677 14.323 10.222 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.278 17.225 9.284 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.722 16.778 10.171 1.00 0.00 H new ATOM 0 HG LEU A 22 0.220 17.685 11.588 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.114 16.014 13.398 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.648 16.396 12.582 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.801 14.875 12.216 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.036 16.072 12.128 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.379 14.935 10.926 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.046 16.498 10.400 1.00 0.00 H new ATOM 380 N ARG A 23 -2.896 14.720 8.971 1.00 0.00 N ATOM 381 CA ARG A 23 -4.075 14.527 8.097 1.00 0.00 C ATOM 382 C ARG A 23 -5.301 15.247 8.698 1.00 0.00 C ATOM 383 O ARG A 23 -5.350 15.481 9.890 1.00 0.00 O ATOM 384 CB ARG A 23 -4.374 13.021 8.039 1.00 0.00 C ATOM 385 CG ARG A 23 -3.623 12.394 6.867 1.00 0.00 C ATOM 386 CD ARG A 23 -3.305 10.942 7.213 1.00 0.00 C ATOM 387 NE ARG A 23 -4.526 10.303 7.780 1.00 0.00 N ATOM 388 CZ ARG A 23 -4.691 9.014 7.661 1.00 0.00 C ATOM 389 NH1 ARG A 23 -3.638 8.245 7.615 1.00 0.00 N ATOM 390 NH2 ARG A 23 -5.903 8.537 7.594 1.00 0.00 N ATOM 0 H ARG A 23 -3.091 14.705 9.972 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.872 14.931 7.105 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.075 12.544 8.972 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.446 12.857 7.927 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.227 12.443 5.961 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.704 12.945 6.668 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.977 10.405 6.323 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.487 10.896 7.932 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.228 10.869 8.258 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.705 8.654 7.672 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.748 7.235 7.522 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.703 9.169 7.635 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.051 7.532 7.501 1.00 0.00 H new ATOM 404 N PRO A 24 -6.281 15.591 7.861 1.00 0.00 N ATOM 405 CA PRO A 24 -7.480 16.272 8.346 1.00 0.00 C ATOM 406 C PRO A 24 -8.186 15.454 9.423 1.00 0.00 C ATOM 407 O PRO A 24 -7.809 14.332 9.703 1.00 0.00 O ATOM 408 CB PRO A 24 -8.397 16.399 7.110 1.00 0.00 C ATOM 409 CG PRO A 24 -7.643 15.762 5.903 1.00 0.00 C ATOM 410 CD PRO A 24 -6.255 15.333 6.406 1.00 0.00 C ATOM 0 HA PRO A 24 -7.233 17.235 8.792 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.346 15.890 7.282 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.628 17.445 6.909 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.193 14.905 5.515 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.551 16.478 5.086 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.066 14.280 6.195 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.464 15.903 5.918 1.00 0.00 H new ATOM 418 N VAL A 25 -9.201 16.031 10.008 1.00 0.00 N ATOM 419 CA VAL A 25 -9.946 15.310 11.065 1.00 0.00 C ATOM 420 C VAL A 25 -11.011 14.405 10.460 1.00 0.00 C ATOM 421 O VAL A 25 -11.429 14.597 9.336 1.00 0.00 O ATOM 422 CB VAL A 25 -10.632 16.352 11.965 1.00 0.00 C ATOM 423 CG1 VAL A 25 -9.704 17.554 12.138 1.00 0.00 C ATOM 424 CG2 VAL A 25 -11.932 16.812 11.311 1.00 0.00 C ATOM 0 H VAL A 25 -9.542 16.969 9.796 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.251 14.693 11.634 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.849 15.909 12.937 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.185 18.296 12.775 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.771 17.230 12.599 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.493 17.994 11.163 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -12.419 17.550 11.948 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.713 17.258 10.341 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.594 15.957 11.176 1.00 0.00 H new ATOM 434 N LEU A 26 -11.432 13.431 11.221 1.00 0.00 N ATOM 435 CA LEU A 26 -12.467 12.504 10.710 1.00 0.00 C ATOM 436 C LEU A 26 -13.812 13.207 10.570 1.00 0.00 C ATOM 437 O LEU A 26 -14.217 13.557 9.479 1.00 0.00 O ATOM 438 CB LEU A 26 -12.615 11.326 11.696 1.00 0.00 C ATOM 439 CG LEU A 26 -12.312 11.794 13.125 1.00 0.00 C ATOM 440 CD1 LEU A 26 -13.182 11.002 14.104 1.00 0.00 C ATOM 441 CD2 LEU A 26 -10.838 11.531 13.438 1.00 0.00 C ATOM 0 H LEU A 26 -11.103 13.242 12.168 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.159 12.147 9.727 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.626 10.923 11.644 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -11.936 10.520 11.417 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.524 12.859 13.219 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -12.973 11.328 15.123 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -14.234 11.174 13.877 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.959 9.939 14.011 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.617 11.862 14.453 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.632 10.464 13.351 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.213 12.079 12.733 1.00 0.00 H new ATOM 453 N ARG A 27 -14.482 13.395 11.677 1.00 0.00 N ATOM 454 CA ARG A 27 -15.806 14.073 11.635 1.00 0.00 C ATOM 455 C ARG A 27 -15.923 15.097 12.755 1.00 0.00 C ATOM 456 O ARG A 27 -16.794 15.944 12.735 1.00 0.00 O ATOM 457 CB ARG A 27 -16.903 13.012 11.824 1.00 0.00 C ATOM 458 CG ARG A 27 -16.711 11.898 10.793 1.00 0.00 C ATOM 459 CD ARG A 27 -17.968 11.025 10.757 1.00 0.00 C ATOM 460 NE ARG A 27 -18.821 11.451 9.611 1.00 0.00 N ATOM 461 CZ ARG A 27 -19.985 10.891 9.437 1.00 0.00 C ATOM 462 NH1 ARG A 27 -21.031 11.421 10.011 1.00 0.00 N ATOM 463 NH2 ARG A 27 -20.068 9.822 8.692 1.00 0.00 N ATOM 0 H ARG A 27 -14.169 13.108 12.604 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.913 14.583 10.678 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.858 12.601 12.833 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -17.887 13.465 11.708 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -16.522 12.326 9.808 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -15.841 11.294 11.050 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -17.694 9.975 10.653 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -18.519 11.120 11.693 1.00 0.00 H new ATOM 0 HE ARG A 27 -18.497 12.174 8.969 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -20.929 12.259 10.584 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -21.950 10.997 9.887 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -19.230 9.438 8.257 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -20.971 9.371 8.546 1.00 0.00 H new ATOM 477 N SER A 28 -15.041 15.001 13.714 1.00 0.00 N ATOM 478 CA SER A 28 -15.084 15.956 14.840 1.00 0.00 C ATOM 479 C SER A 28 -14.144 17.130 14.590 1.00 0.00 C ATOM 480 O SER A 28 -14.388 17.950 13.727 1.00 0.00 O ATOM 481 CB SER A 28 -14.635 15.219 16.108 1.00 0.00 C ATOM 482 OG SER A 28 -15.752 14.415 16.455 1.00 0.00 O ATOM 0 H SER A 28 -14.299 14.303 13.760 1.00 0.00 H new ATOM 0 HA SER A 28 -16.098 16.342 14.948 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.749 14.612 15.923 1.00 0.00 H new ATOM 0 HB3 SER A 28 -14.383 15.917 16.906 1.00 0.00 H new ATOM 0 HG SER A 28 -15.547 13.902 17.265 1.00 0.00 H new ATOM 488 N ASN A 29 -13.084 17.191 15.348 1.00 0.00 N ATOM 489 CA ASN A 29 -12.121 18.306 15.163 1.00 0.00 C ATOM 490 C ASN A 29 -10.708 17.876 15.543 1.00 0.00 C ATOM 491 O ASN A 29 -9.829 18.698 15.704 1.00 0.00 O ATOM 492 CB ASN A 29 -12.545 19.465 16.077 1.00 0.00 C ATOM 493 CG ASN A 29 -12.360 20.790 15.334 1.00 0.00 C ATOM 494 OD1 ASN A 29 -13.168 21.692 15.440 1.00 0.00 O ATOM 495 ND2 ASN A 29 -11.312 20.949 14.573 1.00 0.00 N ATOM 0 H ASN A 29 -12.847 16.522 16.081 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.123 18.607 14.115 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -13.586 19.345 16.376 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.949 19.460 16.989 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.174 21.826 14.071 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -10.630 20.196 14.480 1.00 0.00 H new ATOM 502 N ARG A 30 -10.517 16.593 15.680 1.00 0.00 N ATOM 503 CA ARG A 30 -9.178 16.090 16.048 1.00 0.00 C ATOM 504 C ARG A 30 -8.298 15.914 14.829 1.00 0.00 C ATOM 505 O ARG A 30 -8.748 15.498 13.788 1.00 0.00 O ATOM 506 CB ARG A 30 -9.360 14.729 16.701 1.00 0.00 C ATOM 507 CG ARG A 30 -10.111 14.921 18.000 1.00 0.00 C ATOM 508 CD ARG A 30 -9.186 14.602 19.160 1.00 0.00 C ATOM 509 NE ARG A 30 -8.890 13.141 19.161 1.00 0.00 N ATOM 510 CZ ARG A 30 -8.906 12.483 20.290 1.00 0.00 C ATOM 511 NH1 ARG A 30 -8.191 12.927 21.288 1.00 0.00 N ATOM 512 NH2 ARG A 30 -9.632 11.402 20.381 1.00 0.00 N ATOM 0 H ARG A 30 -11.233 15.878 15.552 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.702 16.807 16.716 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.911 14.061 16.039 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.392 14.265 16.888 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.472 15.947 18.078 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.986 14.272 18.028 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.262 15.173 19.072 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.651 14.892 20.102 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.677 12.659 18.288 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.633 13.774 21.179 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.191 12.427 22.177 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.175 11.083 19.579 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.656 10.876 21.255 1.00 0.00 H new ATOM 526 N VAL A 31 -7.054 16.219 14.988 1.00 0.00 N ATOM 527 CA VAL A 31 -6.120 16.074 13.839 1.00 0.00 C ATOM 528 C VAL A 31 -5.479 14.696 13.865 1.00 0.00 C ATOM 529 O VAL A 31 -5.208 14.162 14.923 1.00 0.00 O ATOM 530 CB VAL A 31 -5.022 17.146 13.949 1.00 0.00 C ATOM 531 CG1 VAL A 31 -5.626 18.516 13.638 1.00 0.00 C ATOM 532 CG2 VAL A 31 -4.467 17.155 15.369 1.00 0.00 C ATOM 0 H VAL A 31 -6.638 16.561 15.854 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.670 16.196 12.906 1.00 0.00 H new ATOM 0 HB VAL A 31 -4.221 16.926 13.243 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.853 19.280 13.714 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -6.034 18.513 12.627 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.422 18.733 14.350 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.689 17.914 15.451 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.269 17.381 16.072 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.046 16.177 15.601 1.00 0.00 H new ATOM 542 N GLU A 32 -5.246 14.139 12.703 1.00 0.00 N ATOM 543 CA GLU A 32 -4.624 12.792 12.658 1.00 0.00 C ATOM 544 C GLU A 32 -3.132 12.869 12.379 1.00 0.00 C ATOM 545 O GLU A 32 -2.703 13.478 11.421 1.00 0.00 O ATOM 546 CB GLU A 32 -5.279 11.997 11.524 1.00 0.00 C ATOM 547 CG GLU A 32 -6.505 11.263 12.061 1.00 0.00 C ATOM 548 CD GLU A 32 -7.139 10.452 10.929 1.00 0.00 C ATOM 549 OE1 GLU A 32 -6.418 9.635 10.379 1.00 0.00 O ATOM 550 OE2 GLU A 32 -8.306 10.697 10.675 1.00 0.00 O ATOM 0 H GLU A 32 -5.458 14.557 11.797 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.771 12.316 13.627 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.569 12.668 10.715 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.568 11.284 11.107 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -6.220 10.604 12.881 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -7.225 11.977 12.461 1.00 0.00 H new ATOM 557 N TYR A 33 -2.377 12.246 13.231 1.00 0.00 N ATOM 558 CA TYR A 33 -0.907 12.245 13.063 1.00 0.00 C ATOM 559 C TYR A 33 -0.490 10.899 12.518 1.00 0.00 C ATOM 560 O TYR A 33 -0.720 9.897 13.153 1.00 0.00 O ATOM 561 CB TYR A 33 -0.277 12.431 14.451 1.00 0.00 C ATOM 562 CG TYR A 33 1.165 12.941 14.324 1.00 0.00 C ATOM 563 CD1 TYR A 33 2.155 12.139 13.788 1.00 0.00 C ATOM 564 CD2 TYR A 33 1.503 14.203 14.775 1.00 0.00 C ATOM 565 CE1 TYR A 33 3.456 12.590 13.707 1.00 0.00 C ATOM 566 CE2 TYR A 33 2.804 14.652 14.693 1.00 0.00 C ATOM 567 CZ TYR A 33 3.791 13.849 14.159 1.00 0.00 C ATOM 568 OH TYR A 33 5.094 14.295 14.083 1.00 0.00 O ATOM 0 H TYR A 33 -2.720 11.733 14.043 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.590 13.038 12.386 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.869 13.137 15.033 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.288 11.484 14.991 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.908 11.151 13.430 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.741 14.843 15.195 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.219 11.952 13.286 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.053 15.641 15.050 1.00 0.00 H new ATOM 0 HH TYR A 33 5.150 15.204 14.445 1.00 0.00 H new ATOM 578 N CYS A 34 0.115 10.890 11.352 1.00 0.00 N ATOM 579 CA CYS A 34 0.542 9.580 10.773 1.00 0.00 C ATOM 580 C CYS A 34 1.980 9.596 10.273 1.00 0.00 C ATOM 581 O CYS A 34 2.350 10.409 9.450 1.00 0.00 O ATOM 582 CB CYS A 34 -0.378 9.256 9.589 1.00 0.00 C ATOM 583 SG CYS A 34 -1.928 8.393 9.956 1.00 0.00 S ATOM 0 H CYS A 34 0.327 11.714 10.789 1.00 0.00 H new ATOM 0 HA CYS A 34 0.477 8.831 11.563 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.623 10.191 9.086 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.186 8.651 8.879 1.00 0.00 H new ATOM 588 N TRP A 35 2.764 8.679 10.798 1.00 0.00 N ATOM 589 CA TRP A 35 4.187 8.587 10.391 1.00 0.00 C ATOM 590 C TRP A 35 4.539 7.141 10.058 1.00 0.00 C ATOM 591 O TRP A 35 4.112 6.228 10.732 1.00 0.00 O ATOM 592 CB TRP A 35 5.075 9.065 11.553 1.00 0.00 C ATOM 593 CG TRP A 35 5.577 7.849 12.349 1.00 0.00 C ATOM 594 CD1 TRP A 35 6.642 7.143 12.008 1.00 0.00 C ATOM 595 CD2 TRP A 35 5.039 7.388 13.467 1.00 0.00 C ATOM 596 NE1 TRP A 35 6.744 6.222 12.973 1.00 0.00 N ATOM 597 CE2 TRP A 35 5.766 6.307 13.946 1.00 0.00 C ATOM 598 CE3 TRP A 35 3.925 7.820 14.175 1.00 0.00 C ATOM 599 CZ2 TRP A 35 5.388 5.672 15.110 1.00 0.00 C ATOM 600 CZ3 TRP A 35 3.552 7.180 15.343 1.00 0.00 C ATOM 601 CH2 TRP A 35 4.283 6.108 15.807 1.00 0.00 C ATOM 0 H TRP A 35 2.469 7.993 11.492 1.00 0.00 H new ATOM 0 HA TRP A 35 4.351 9.210 9.512 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.920 9.635 11.168 1.00 0.00 H new ATOM 0 HB3 TRP A 35 4.511 9.732 12.205 1.00 0.00 H new ATOM 0 HD1 TRP A 35 7.282 7.279 11.149 1.00 0.00 H new ATOM 0 HE1 TRP A 35 7.481 5.517 12.989 1.00 0.00 H new ATOM 0 HE3 TRP A 35 3.348 8.658 13.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 5.959 4.832 15.476 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 2.687 7.521 15.892 1.00 0.00 H new ATOM 0 HH2 TRP A 35 3.989 5.609 16.719 1.00 0.00 H new ATOM 612 N CYS A 36 5.320 6.962 9.029 1.00 0.00 N ATOM 613 CA CYS A 36 5.712 5.579 8.632 1.00 0.00 C ATOM 614 C CYS A 36 6.795 4.995 9.524 1.00 0.00 C ATOM 615 O CYS A 36 7.863 5.545 9.646 1.00 0.00 O ATOM 616 CB CYS A 36 6.266 5.629 7.209 1.00 0.00 C ATOM 617 SG CYS A 36 5.743 4.334 6.058 1.00 0.00 S ATOM 0 H CYS A 36 5.702 7.708 8.448 1.00 0.00 H new ATOM 0 HA CYS A 36 4.825 4.951 8.717 1.00 0.00 H new ATOM 0 HB2 CYS A 36 5.994 6.592 6.777 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.354 5.603 7.271 1.00 0.00 H new ATOM 622 N ASN A 37 6.498 3.878 10.129 1.00 0.00 N ATOM 623 CA ASN A 37 7.502 3.240 11.013 1.00 0.00 C ATOM 624 C ASN A 37 8.330 2.264 10.200 1.00 0.00 C ATOM 625 O ASN A 37 9.422 1.890 10.580 1.00 0.00 O ATOM 626 CB ASN A 37 6.772 2.460 12.114 1.00 0.00 C ATOM 627 CG ASN A 37 7.579 2.538 13.409 1.00 0.00 C ATOM 628 OD1 ASN A 37 7.600 3.550 14.079 1.00 0.00 O ATOM 629 ND2 ASN A 37 8.255 1.492 13.795 1.00 0.00 N ATOM 0 H ASN A 37 5.609 3.385 10.048 1.00 0.00 H new ATOM 0 HA ASN A 37 8.144 4.003 11.452 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.775 2.873 12.268 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.643 1.420 11.814 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.799 1.526 14.657 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.240 0.640 13.235 1.00 0.00 H new ATOM 636 N SER A 38 7.780 1.874 9.084 1.00 0.00 N ATOM 637 CA SER A 38 8.483 0.923 8.198 1.00 0.00 C ATOM 638 C SER A 38 7.733 0.794 6.878 1.00 0.00 C ATOM 639 O SER A 38 8.320 0.530 5.847 1.00 0.00 O ATOM 640 CB SER A 38 8.518 -0.449 8.887 1.00 0.00 C ATOM 641 OG SER A 38 9.581 -0.343 9.820 1.00 0.00 O ATOM 0 H SER A 38 6.866 2.180 8.751 1.00 0.00 H new ATOM 0 HA SER A 38 9.494 1.281 8.003 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.573 -0.670 9.383 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.696 -1.250 8.170 1.00 0.00 H new ATOM 0 HG SER A 38 9.923 0.575 9.823 1.00 0.00 H new ATOM 647 N GLY A 39 6.437 0.987 6.938 1.00 0.00 N ATOM 648 CA GLY A 39 5.619 0.883 5.695 1.00 0.00 C ATOM 649 C GLY A 39 4.151 0.597 6.034 1.00 0.00 C ATOM 650 O GLY A 39 3.344 0.375 5.153 1.00 0.00 O ATOM 0 H GLY A 39 5.917 1.210 7.787 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.692 1.810 5.127 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.012 0.089 5.060 1.00 0.00 H new ATOM 654 N ARG A 40 3.839 0.615 7.307 1.00 0.00 N ATOM 655 CA ARG A 40 2.431 0.347 7.732 1.00 0.00 C ATOM 656 C ARG A 40 1.758 1.628 8.214 1.00 0.00 C ATOM 657 O ARG A 40 0.685 1.594 8.782 1.00 0.00 O ATOM 658 CB ARG A 40 2.460 -0.659 8.892 1.00 0.00 C ATOM 659 CG ARG A 40 3.349 -0.114 10.011 1.00 0.00 C ATOM 660 CD ARG A 40 3.458 -1.164 11.117 1.00 0.00 C ATOM 661 NE ARG A 40 4.526 -0.756 12.071 1.00 0.00 N ATOM 662 CZ ARG A 40 4.349 -0.952 13.350 1.00 0.00 C ATOM 663 NH1 ARG A 40 3.203 -0.631 13.884 1.00 0.00 N ATOM 664 NH2 ARG A 40 5.323 -1.466 14.050 1.00 0.00 N ATOM 0 H ARG A 40 4.495 0.803 8.066 1.00 0.00 H new ATOM 0 HA ARG A 40 1.871 -0.046 6.883 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.450 -0.831 9.265 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.840 -1.620 8.546 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.338 0.127 9.622 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.929 0.810 10.409 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.506 -1.262 11.638 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.689 -2.139 10.688 1.00 0.00 H new ATOM 0 HE ARG A 40 5.387 -0.328 11.729 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.464 -0.234 13.304 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.046 -0.777 14.881 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.204 -1.708 13.597 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.203 -1.626 15.050 1.00 0.00 H new ATOM 678 N ALA A 41 2.404 2.735 7.978 1.00 0.00 N ATOM 679 CA ALA A 41 1.823 4.030 8.413 1.00 0.00 C ATOM 680 C ALA A 41 1.371 3.972 9.868 1.00 0.00 C ATOM 681 O ALA A 41 0.285 3.516 10.165 1.00 0.00 O ATOM 682 CB ALA A 41 0.601 4.349 7.531 1.00 0.00 C ATOM 0 H ALA A 41 3.305 2.797 7.505 1.00 0.00 H new ATOM 0 HA ALA A 41 2.588 4.800 8.316 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.166 5.299 7.842 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.912 4.416 6.489 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -0.141 3.558 7.638 1.00 0.00 H new ATOM 688 N GLN A 42 2.213 4.439 10.750 1.00 0.00 N ATOM 689 CA GLN A 42 1.850 4.424 12.185 1.00 0.00 C ATOM 690 C GLN A 42 1.119 5.703 12.489 1.00 0.00 C ATOM 691 O GLN A 42 1.409 6.708 11.888 1.00 0.00 O ATOM 692 CB GLN A 42 3.143 4.385 13.004 1.00 0.00 C ATOM 693 CG GLN A 42 3.109 3.179 13.944 1.00 0.00 C ATOM 694 CD GLN A 42 2.011 3.383 14.993 1.00 0.00 C ATOM 695 OE1 GLN A 42 1.141 2.431 15.190 1.00 0.00 O flip ATOM 696 NE2 GLN A 42 1.938 4.409 15.640 1.00 0.00 N flip ATOM 0 H GLN A 42 3.131 4.827 10.535 1.00 0.00 H new ATOM 0 HA GLN A 42 1.227 3.562 12.425 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.005 4.320 12.341 1.00 0.00 H new ATOM 0 HB3 GLN A 42 3.251 5.305 13.578 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.921 2.267 13.377 1.00 0.00 H new ATOM 0 HG3 GLN A 42 4.076 3.057 14.432 1.00 0.00 H new ATOM 0 HE21 GLN A 42 2.616 5.156 15.490 1.00 0.00 H new ATOM 0 HE22 GLN A 42 1.199 4.523 16.334 1.00 0.00 H new ATOM 705 N CYS A 43 0.173 5.676 13.391 1.00 0.00 N ATOM 706 CA CYS A 43 -0.532 6.950 13.665 1.00 0.00 C ATOM 707 C CYS A 43 -1.086 7.078 15.066 1.00 0.00 C ATOM 708 O CYS A 43 -1.209 6.122 15.808 1.00 0.00 O ATOM 709 CB CYS A 43 -1.701 7.060 12.671 1.00 0.00 C ATOM 710 SG CYS A 43 -1.345 6.717 10.927 1.00 0.00 S ATOM 0 H CYS A 43 -0.129 4.862 13.927 1.00 0.00 H new ATOM 0 HA CYS A 43 0.204 7.746 13.557 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.485 6.376 12.996 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.109 8.069 12.740 1.00 0.00 H new ATOM 715 N HIS A 44 -1.407 8.303 15.378 1.00 0.00 N ATOM 716 CA HIS A 44 -1.971 8.644 16.701 1.00 0.00 C ATOM 717 C HIS A 44 -2.801 9.899 16.540 1.00 0.00 C ATOM 718 O HIS A 44 -2.792 10.492 15.478 1.00 0.00 O ATOM 719 CB HIS A 44 -0.832 8.877 17.716 1.00 0.00 C ATOM 720 CG HIS A 44 -0.065 10.164 17.398 1.00 0.00 C ATOM 721 ND1 HIS A 44 -0.440 11.484 17.567 1.00 0.00 N flip ATOM 722 CD2 HIS A 44 1.107 10.204 16.962 1.00 0.00 C flip ATOM 723 CE1 HIS A 44 0.596 12.292 17.202 1.00 0.00 C flip ATOM 724 NE2 HIS A 44 1.517 11.397 16.838 1.00 0.00 N flip ATOM 0 H HIS A 44 -1.296 9.099 14.749 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.592 7.829 17.075 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.245 8.935 18.723 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.148 8.029 17.700 1.00 0.00 H new ATOM 0 HD2 HIS A 44 1.696 9.331 16.721 1.00 0.00 H new ATOM 0 HE1 HIS A 44 0.656 13.370 17.206 1.00 0.00 H new ATOM 0 HE2 HIS A 44 2.446 11.645 16.498 1.00 0.00 H new ATOM 732 N SER A 45 -3.506 10.294 17.567 1.00 0.00 N ATOM 733 CA SER A 45 -4.336 11.526 17.430 1.00 0.00 C ATOM 734 C SER A 45 -4.182 12.485 18.596 1.00 0.00 C ATOM 735 O SER A 45 -4.469 12.157 19.732 1.00 0.00 O ATOM 736 CB SER A 45 -5.807 11.100 17.342 1.00 0.00 C ATOM 737 OG SER A 45 -6.068 11.048 15.948 1.00 0.00 O ATOM 0 H SER A 45 -3.544 9.830 18.474 1.00 0.00 H new ATOM 0 HA SER A 45 -4.001 12.051 16.536 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.971 10.132 17.815 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.460 11.814 17.844 1.00 0.00 H new ATOM 0 HG SER A 45 -6.998 10.779 15.799 1.00 0.00 H new ATOM 743 N VAL A 46 -3.721 13.662 18.271 1.00 0.00 N ATOM 744 CA VAL A 46 -3.521 14.709 19.297 1.00 0.00 C ATOM 745 C VAL A 46 -4.487 15.885 18.973 1.00 0.00 C ATOM 746 O VAL A 46 -4.315 16.536 17.966 1.00 0.00 O ATOM 747 CB VAL A 46 -2.068 15.216 19.181 1.00 0.00 C ATOM 748 CG1 VAL A 46 -1.979 16.633 19.748 1.00 0.00 C ATOM 749 CG2 VAL A 46 -1.148 14.296 19.987 1.00 0.00 C ATOM 0 H VAL A 46 -3.473 13.941 17.322 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.711 14.323 20.298 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.764 15.219 18.134 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -0.954 16.993 19.667 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.641 17.292 19.186 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.279 16.625 20.796 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.120 14.650 19.908 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.454 14.301 21.033 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.213 13.281 19.594 1.00 0.00 H new ATOM 759 N PRO A 47 -5.488 16.162 19.827 1.00 0.00 N ATOM 760 CA PRO A 47 -6.415 17.257 19.543 1.00 0.00 C ATOM 761 C PRO A 47 -5.704 18.590 19.392 1.00 0.00 C ATOM 762 O PRO A 47 -4.519 18.702 19.632 1.00 0.00 O ATOM 763 CB PRO A 47 -7.370 17.309 20.747 1.00 0.00 C ATOM 764 CG PRO A 47 -6.941 16.177 21.732 1.00 0.00 C ATOM 765 CD PRO A 47 -5.725 15.466 21.109 1.00 0.00 C ATOM 0 HA PRO A 47 -6.932 17.082 18.600 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.319 18.282 21.235 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.402 17.167 20.425 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.686 16.592 22.707 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.759 15.474 21.889 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -4.853 15.532 21.760 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.926 14.406 20.951 1.00 0.00 H new