USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=16 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 Set 1.1: A 35 CYS SG : rot 170:sc= 0.377 USER MOD Set 1.2: A 38 CYS SG : rot 149:sc= 0.139 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 0.265 K(o=-0.15,f=-0.68) USER MOD Set 1.4: A 55 HIS : no HD1:sc= -0.933 K(o=-0.15,f=0.45) USER MOD Set 2.1: A 6 CYS SG : rot -53:sc= 0.0715! USER MOD Set 2.2: A 9 CYS SG : rot 90:sc= 0.165 USER MOD Set 2.3: A 22 HIS : no HD1:sc= 0.0697 K(o=1.6,f=0.73) USER MOD Set 2.4: A 25 THR OG1 : rot -70:sc= 1.2 USER MOD Set 2.5: A 26 HIS : no HD1:sc= 0.0906 X(o=1.6,f=1.2) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.786 K(o=-0.79,f=-7!) USER MOD Single : A 10 SER OG : rot -3:sc= 0.747 USER MOD Single : A 12 THR OG1 : rot 34:sc= 0.285 USER MOD Single : A 15 SER OG : rot 115:sc= 0.429 USER MOD Single : A 17 ASN : amide:sc= -0.0498 K(o=-0.05,f=-1.2) USER MOD Single : A 24 GLN : amide:sc= 0.33 X(o=0.33,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl -144:sc= -0.0625 (180deg=-1.19) USER MOD Single : A 44 SER OG : rot 180:sc= 0.124 USER MOD Single : A 47 THR OG1 : rot -110:sc= -0.817 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 147:sc= -0.81 (180deg=-2.55!) USER MOD Single : A 54 THR OG1 : rot -72:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 56 N LYS A 5 -2.287 15.853 6.364 1.00 0.00 N ATOM 57 CA LYS A 5 -0.869 15.749 6.717 1.00 0.00 C ATOM 58 C LYS A 5 -0.592 14.283 7.094 1.00 0.00 C ATOM 59 O LYS A 5 -1.459 13.614 7.662 1.00 0.00 O ATOM 60 CB LYS A 5 -0.542 16.724 7.875 1.00 0.00 C ATOM 61 CG LYS A 5 0.945 16.768 8.304 1.00 0.00 C ATOM 62 CD LYS A 5 1.225 17.856 9.374 1.00 0.00 C ATOM 63 CE LYS A 5 0.371 17.689 10.649 1.00 0.00 C ATOM 64 NZ LYS A 5 0.619 18.776 11.630 1.00 0.00 N1+ ATOM 0 HA LYS A 5 -0.228 16.029 5.881 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.848 17.728 7.580 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.145 16.449 8.741 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.235 15.794 8.697 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.567 16.956 7.429 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.280 17.827 9.645 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.034 18.839 8.942 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.685 17.678 10.379 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.592 16.727 11.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.026 18.626 12.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.621 18.771 11.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.383 19.693 11.199 1.00 0.00 H new ATOM 78 N CYS A 6 0.637 13.813 6.811 1.00 0.00 N ATOM 79 CA CYS A 6 0.947 12.364 6.663 1.00 0.00 C ATOM 80 C CYS A 6 0.979 11.533 7.975 1.00 0.00 C ATOM 81 O CYS A 6 1.693 10.536 8.024 1.00 0.00 O ATOM 82 CB CYS A 6 2.264 12.180 5.880 1.00 0.00 C ATOM 83 SG CYS A 6 2.557 10.444 5.430 1.00 0.00 S ATOM 0 H CYS A 6 1.447 14.419 6.677 1.00 0.00 H new ATOM 0 HA CYS A 6 0.101 11.959 6.108 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.235 12.788 4.976 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.097 12.543 6.482 1.00 0.00 H new ATOM 0 HG CYS A 6 2.471 9.700 6.493 1.00 0.00 H new ATOM 88 N ASN A 7 0.311 12.002 9.040 1.00 0.00 N ATOM 89 CA ASN A 7 -0.249 11.175 10.171 1.00 0.00 C ATOM 90 C ASN A 7 0.769 10.202 10.849 1.00 0.00 C ATOM 91 O ASN A 7 1.146 10.411 12.013 1.00 0.00 O ATOM 92 CB ASN A 7 -1.612 10.470 9.792 1.00 0.00 C ATOM 93 CG ASN A 7 -1.584 9.282 8.793 1.00 0.00 C ATOM 94 OD1 ASN A 7 -0.802 9.236 7.860 1.00 0.00 O ATOM 95 ND2 ASN A 7 -2.441 8.300 9.006 1.00 0.00 N ATOM 0 H ASN A 7 0.128 12.998 9.162 1.00 0.00 H new ATOM 0 HA ASN A 7 -0.473 11.904 10.949 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.068 10.114 10.716 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.275 11.232 9.382 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.453 7.490 8.386 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.090 8.351 9.791 1.00 0.00 H new ATOM 102 N VAL A 8 1.203 9.157 10.120 1.00 0.00 N ATOM 103 CA VAL A 8 2.260 8.212 10.544 1.00 0.00 C ATOM 104 C VAL A 8 3.594 8.971 10.696 1.00 0.00 C ATOM 105 O VAL A 8 4.273 8.875 11.727 1.00 0.00 O ATOM 106 CB VAL A 8 2.424 7.037 9.496 1.00 0.00 C ATOM 107 CG1 VAL A 8 3.373 5.928 10.014 1.00 0.00 C ATOM 108 CG2 VAL A 8 1.051 6.445 9.102 1.00 0.00 C ATOM 0 H VAL A 8 0.822 8.939 9.199 1.00 0.00 H new ATOM 0 HA VAL A 8 1.974 7.775 11.501 1.00 0.00 H new ATOM 0 HB VAL A 8 2.880 7.466 8.604 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.457 5.142 9.264 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.358 6.353 10.206 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.972 5.508 10.937 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.195 5.640 8.381 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.556 6.052 9.990 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.433 7.225 8.657 1.00 0.00 H new ATOM 118 N CYS A 9 3.943 9.731 9.643 1.00 0.00 N ATOM 119 CA CYS A 9 5.054 10.691 9.672 1.00 0.00 C ATOM 120 C CYS A 9 4.726 11.865 10.599 1.00 0.00 C ATOM 121 O CYS A 9 5.538 12.231 11.455 1.00 0.00 O ATOM 122 CB CYS A 9 5.326 11.253 8.265 1.00 0.00 C ATOM 123 SG CYS A 9 6.013 10.086 7.078 1.00 0.00 S ATOM 0 H CYS A 9 3.459 9.694 8.746 1.00 0.00 H new ATOM 0 HA CYS A 9 5.934 10.161 10.036 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.391 11.644 7.863 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.011 12.096 8.357 1.00 0.00 H new ATOM 0 HG CYS A 9 5.046 9.485 6.451 1.00 0.00 H new ATOM 128 N SER A 10 3.497 12.416 10.405 1.00 0.00 N ATOM 129 CA SER A 10 3.064 13.723 10.944 1.00 0.00 C ATOM 130 C SER A 10 4.158 14.795 10.706 1.00 0.00 C ATOM 131 O SER A 10 4.907 15.160 11.617 1.00 0.00 O ATOM 132 CB SER A 10 2.635 13.628 12.439 1.00 0.00 C ATOM 133 OG SER A 10 3.683 13.175 13.288 1.00 0.00 O ATOM 0 H SER A 10 2.771 11.951 9.859 1.00 0.00 H new ATOM 0 HA SER A 10 2.173 14.035 10.400 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.297 14.607 12.778 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.786 12.951 12.526 1.00 0.00 H new ATOM 0 HG SER A 10 4.472 12.959 12.748 1.00 0.00 H new ATOM 139 N ARG A 11 4.270 15.249 9.443 1.00 0.00 N ATOM 140 CA ARG A 11 5.404 16.084 9.000 1.00 0.00 C ATOM 141 C ARG A 11 4.871 17.373 8.385 1.00 0.00 C ATOM 142 O ARG A 11 4.895 18.430 9.015 1.00 0.00 O ATOM 143 CB ARG A 11 6.335 15.321 8.018 1.00 0.00 C ATOM 144 CG ARG A 11 7.272 14.296 8.689 1.00 0.00 C ATOM 145 CD ARG A 11 8.230 14.933 9.712 1.00 0.00 C ATOM 146 NE ARG A 11 9.124 15.935 9.099 1.00 0.00 N ATOM 147 CZ ARG A 11 10.219 16.457 9.678 1.00 0.00 C ATOM 148 NH1 ARG A 11 10.604 16.089 10.896 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 10.934 17.356 9.017 1.00 0.00 N ATOM 0 H ARG A 11 3.588 15.051 8.710 1.00 0.00 H new ATOM 0 HA ARG A 11 6.015 16.333 9.867 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.720 14.804 7.282 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.941 16.046 7.474 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.671 13.535 9.187 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.855 13.789 7.921 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.649 15.405 10.504 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.830 14.152 10.179 1.00 0.00 H new ATOM 0 HE ARG A 11 8.892 16.258 8.160 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.064 15.395 11.414 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.439 16.500 11.313 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.651 17.644 8.080 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.767 17.760 9.445 1.00 0.00 H new ATOM 163 N THR A 12 4.284 17.244 7.184 1.00 0.00 N ATOM 164 CA THR A 12 4.062 18.368 6.272 1.00 0.00 C ATOM 165 C THR A 12 3.361 17.850 4.985 1.00 0.00 C ATOM 166 O THR A 12 2.914 16.693 4.939 1.00 0.00 O ATOM 167 CB THR A 12 5.419 19.103 5.935 1.00 0.00 C ATOM 168 OG1 THR A 12 5.160 20.321 5.225 1.00 0.00 O ATOM 169 CG2 THR A 12 6.396 18.217 5.120 1.00 0.00 C ATOM 0 H THR A 12 3.950 16.351 6.821 1.00 0.00 H new ATOM 0 HA THR A 12 3.416 19.101 6.755 1.00 0.00 H new ATOM 0 HB THR A 12 5.902 19.323 6.887 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.321 20.714 5.544 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.311 18.775 4.918 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.636 17.320 5.691 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.929 17.932 4.177 1.00 0.00 H new ATOM 177 N PHE A 13 3.269 18.726 3.968 1.00 0.00 N ATOM 178 CA PHE A 13 2.685 18.447 2.640 1.00 0.00 C ATOM 179 C PHE A 13 3.126 19.572 1.694 1.00 0.00 C ATOM 180 O PHE A 13 3.292 20.717 2.130 1.00 0.00 O ATOM 181 CB PHE A 13 1.116 18.335 2.661 1.00 0.00 C ATOM 182 CG PHE A 13 0.414 19.402 3.513 1.00 0.00 C ATOM 183 CD1 PHE A 13 0.226 19.213 4.887 1.00 0.00 C ATOM 184 CD2 PHE A 13 -0.027 20.594 2.949 1.00 0.00 C ATOM 185 CE1 PHE A 13 -0.372 20.179 5.664 1.00 0.00 C ATOM 186 CE2 PHE A 13 -0.632 21.561 3.727 1.00 0.00 C ATOM 187 CZ PHE A 13 -0.805 21.353 5.082 1.00 0.00 C ATOM 0 H PHE A 13 3.611 19.683 4.050 1.00 0.00 H new ATOM 0 HA PHE A 13 3.045 17.475 2.302 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.746 18.403 1.638 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.839 17.349 3.035 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.556 18.293 5.346 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.105 20.765 1.891 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.502 20.019 6.724 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.971 22.482 3.276 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.280 22.111 5.687 1.00 0.00 H new ATOM 197 N PHE A 14 3.321 19.247 0.414 1.00 0.00 N ATOM 198 CA PHE A 14 3.580 20.245 -0.640 1.00 0.00 C ATOM 199 C PHE A 14 2.240 20.889 -1.025 1.00 0.00 C ATOM 200 O PHE A 14 2.134 22.104 -1.197 1.00 0.00 O ATOM 201 CB PHE A 14 4.240 19.555 -1.865 1.00 0.00 C ATOM 202 CG PHE A 14 4.497 20.473 -3.067 1.00 0.00 C ATOM 203 CD1 PHE A 14 5.599 21.330 -3.087 1.00 0.00 C ATOM 204 CD2 PHE A 14 3.638 20.484 -4.170 1.00 0.00 C ATOM 205 CE1 PHE A 14 5.833 22.164 -4.162 1.00 0.00 C ATOM 206 CE2 PHE A 14 3.875 21.319 -5.246 1.00 0.00 C ATOM 207 CZ PHE A 14 4.973 22.159 -5.242 1.00 0.00 C ATOM 0 H PHE A 14 3.305 18.286 0.073 1.00 0.00 H new ATOM 0 HA PHE A 14 4.264 21.015 -0.284 1.00 0.00 H new ATOM 0 HB2 PHE A 14 5.188 19.120 -1.550 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.602 18.731 -2.186 1.00 0.00 H new ATOM 0 HD1 PHE A 14 6.279 21.341 -2.248 1.00 0.00 H new ATOM 0 HD2 PHE A 14 2.778 19.831 -4.182 1.00 0.00 H new ATOM 0 HE1 PHE A 14 6.690 22.821 -4.158 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.202 21.315 -6.090 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.158 22.811 -6.083 1.00 0.00 H new ATOM 217 N SER A 15 1.239 20.009 -1.133 1.00 0.00 N ATOM 218 CA SER A 15 -0.143 20.330 -1.492 1.00 0.00 C ATOM 219 C SER A 15 -1.045 19.158 -1.062 1.00 0.00 C ATOM 220 O SER A 15 -0.573 18.236 -0.382 1.00 0.00 O ATOM 221 CB SER A 15 -0.231 20.601 -3.016 1.00 0.00 C ATOM 222 OG SER A 15 0.248 19.496 -3.767 1.00 0.00 O ATOM 0 H SER A 15 1.377 19.012 -0.965 1.00 0.00 H new ATOM 0 HA SER A 15 -0.481 21.231 -0.979 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.265 20.809 -3.291 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.349 21.490 -3.263 1.00 0.00 H new ATOM 0 HG SER A 15 -0.489 19.107 -4.283 1.00 0.00 H new ATOM 228 N GLU A 16 -2.338 19.207 -1.431 1.00 0.00 N ATOM 229 CA GLU A 16 -3.255 18.063 -1.249 1.00 0.00 C ATOM 230 C GLU A 16 -2.749 16.850 -2.059 1.00 0.00 C ATOM 231 O GLU A 16 -2.605 15.754 -1.517 1.00 0.00 O ATOM 232 CB GLU A 16 -4.696 18.452 -1.675 1.00 0.00 C ATOM 233 CG GLU A 16 -5.375 19.501 -0.770 1.00 0.00 C ATOM 234 CD GLU A 16 -5.587 19.000 0.672 1.00 0.00 C ATOM 235 OE1 GLU A 16 -6.514 18.188 0.896 1.00 0.00 O ATOM 236 OE2 GLU A 16 -4.841 19.413 1.586 1.00 0.00 O1- ATOM 0 H GLU A 16 -2.773 20.025 -1.857 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.278 17.789 -0.194 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.668 18.836 -2.695 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.311 17.552 -1.690 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.766 20.405 -0.750 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.338 19.775 -1.200 1.00 0.00 H new ATOM 243 N ASN A 17 -2.403 17.102 -3.340 1.00 0.00 N ATOM 244 CA ASN A 17 -1.847 16.078 -4.252 1.00 0.00 C ATOM 245 C ASN A 17 -0.429 15.679 -3.796 1.00 0.00 C ATOM 246 O ASN A 17 -0.004 14.547 -3.999 1.00 0.00 O ATOM 247 CB ASN A 17 -1.791 16.615 -5.705 1.00 0.00 C ATOM 248 CG ASN A 17 -3.148 17.015 -6.275 1.00 0.00 C ATOM 249 OD1 ASN A 17 -4.186 16.468 -5.911 1.00 0.00 O ATOM 250 ND2 ASN A 17 -3.147 17.975 -7.183 1.00 0.00 N ATOM 0 H ASN A 17 -2.501 18.021 -3.771 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.497 15.204 -4.224 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.127 17.479 -5.736 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.351 15.851 -6.346 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.025 18.281 -7.602 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.268 18.410 -7.464 1.00 0.00 H new ATOM 257 N GLY A 18 0.277 16.667 -3.197 1.00 0.00 N ATOM 258 CA GLY A 18 1.624 16.486 -2.643 1.00 0.00 C ATOM 259 C GLY A 18 1.653 15.413 -1.562 1.00 0.00 C ATOM 260 O GLY A 18 2.466 14.476 -1.619 1.00 0.00 O ATOM 0 H GLY A 18 -0.082 17.616 -3.088 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.312 16.214 -3.443 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.976 17.430 -2.227 1.00 0.00 H new ATOM 264 N LEU A 19 0.737 15.549 -0.592 1.00 0.00 N ATOM 265 CA LEU A 19 0.561 14.604 0.513 1.00 0.00 C ATOM 266 C LEU A 19 0.230 13.188 0.000 1.00 0.00 C ATOM 267 O LEU A 19 0.859 12.206 0.408 1.00 0.00 O ATOM 268 CB LEU A 19 -0.580 15.155 1.431 1.00 0.00 C ATOM 269 CG LEU A 19 -0.717 14.539 2.867 1.00 0.00 C ATOM 270 CD1 LEU A 19 -1.435 13.166 2.889 1.00 0.00 C ATOM 271 CD2 LEU A 19 0.661 14.469 3.553 1.00 0.00 C ATOM 0 H LEU A 19 0.087 16.334 -0.556 1.00 0.00 H new ATOM 0 HA LEU A 19 1.489 14.515 1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.435 16.230 1.539 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.528 15.012 0.912 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.362 15.210 3.435 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.493 12.802 3.915 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.442 13.275 2.485 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.876 12.453 2.282 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.550 14.039 4.549 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.331 13.845 2.961 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.078 15.473 3.635 1.00 0.00 H new ATOM 283 N ARG A 20 -0.767 13.116 -0.890 1.00 0.00 N ATOM 284 CA ARG A 20 -1.302 11.840 -1.413 1.00 0.00 C ATOM 285 C ARG A 20 -0.250 11.052 -2.217 1.00 0.00 C ATOM 286 O ARG A 20 -0.169 9.822 -2.109 1.00 0.00 O ATOM 287 CB ARG A 20 -2.557 12.101 -2.258 1.00 0.00 C ATOM 288 CG ARG A 20 -3.697 12.779 -1.467 1.00 0.00 C ATOM 289 CD ARG A 20 -5.053 12.638 -2.148 1.00 0.00 C ATOM 290 NE ARG A 20 -5.056 13.151 -3.530 1.00 0.00 N ATOM 291 CZ ARG A 20 -5.970 13.976 -4.051 1.00 0.00 C ATOM 292 NH1 ARG A 20 -6.892 14.544 -3.288 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -5.936 14.253 -5.338 1.00 0.00 N ATOM 0 H ARG A 20 -1.231 13.940 -1.273 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.572 11.220 -0.558 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.290 12.730 -3.108 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.917 11.155 -2.662 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.750 12.344 -0.469 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.467 13.837 -1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.343 11.587 -2.155 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.804 13.172 -1.566 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.296 12.851 -4.141 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.912 14.354 -2.286 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.582 15.171 -3.703 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.216 13.839 -5.930 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.630 14.881 -5.743 1.00 0.00 H new ATOM 307 N GLU A 21 0.519 11.784 -3.039 1.00 0.00 N ATOM 308 CA GLU A 21 1.657 11.239 -3.803 1.00 0.00 C ATOM 309 C GLU A 21 2.665 10.569 -2.835 1.00 0.00 C ATOM 310 O GLU A 21 3.083 9.430 -3.044 1.00 0.00 O ATOM 311 CB GLU A 21 2.331 12.389 -4.634 1.00 0.00 C ATOM 312 CG GLU A 21 3.112 11.958 -5.905 1.00 0.00 C ATOM 313 CD GLU A 21 4.368 11.118 -5.621 1.00 0.00 C ATOM 314 OE1 GLU A 21 5.427 11.701 -5.317 1.00 0.00 O ATOM 315 OE2 GLU A 21 4.297 9.872 -5.699 1.00 0.00 O1- ATOM 0 H GLU A 21 0.368 12.781 -3.195 1.00 0.00 H new ATOM 0 HA GLU A 21 1.307 10.478 -4.500 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.555 13.094 -4.933 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.016 12.927 -3.979 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.445 11.386 -6.551 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.404 12.851 -6.458 1.00 0.00 H new ATOM 322 N HIS A 22 2.972 11.284 -1.740 1.00 0.00 N ATOM 323 CA HIS A 22 3.930 10.823 -0.719 1.00 0.00 C ATOM 324 C HIS A 22 3.352 9.635 0.105 1.00 0.00 C ATOM 325 O HIS A 22 4.109 8.789 0.585 1.00 0.00 O ATOM 326 CB HIS A 22 4.375 12.009 0.198 1.00 0.00 C ATOM 327 CG HIS A 22 5.062 11.572 1.469 1.00 0.00 C ATOM 328 ND1 HIS A 22 6.279 10.941 1.515 1.00 0.00 N ATOM 329 CD2 HIS A 22 4.587 11.542 2.729 1.00 0.00 C ATOM 330 CE1 HIS A 22 6.483 10.528 2.772 1.00 0.00 C ATOM 331 NE2 HIS A 22 5.471 10.867 3.558 1.00 0.00 N ATOM 0 H HIS A 22 2.564 12.197 -1.537 1.00 0.00 H new ATOM 0 HA HIS A 22 4.819 10.451 -1.229 1.00 0.00 H new ATOM 0 HB2 HIS A 22 5.048 12.657 -0.363 1.00 0.00 H new ATOM 0 HB3 HIS A 22 3.500 12.605 0.456 1.00 0.00 H new ATOM 0 HD2 HIS A 22 3.653 11.980 3.048 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.358 9.989 3.103 1.00 0.00 H new ATOM 0 HE2 HIS A 22 5.365 10.674 4.554 1.00 0.00 H new ATOM 339 N LEU A 23 2.013 9.559 0.225 1.00 0.00 N ATOM 340 CA LEU A 23 1.322 8.579 1.101 1.00 0.00 C ATOM 341 C LEU A 23 1.562 7.102 0.665 1.00 0.00 C ATOM 342 O LEU A 23 1.463 6.174 1.484 1.00 0.00 O ATOM 343 CB LEU A 23 -0.191 8.890 1.131 1.00 0.00 C ATOM 344 CG LEU A 23 -0.989 8.222 2.292 1.00 0.00 C ATOM 345 CD1 LEU A 23 -0.588 8.824 3.658 1.00 0.00 C ATOM 346 CD2 LEU A 23 -2.514 8.321 2.058 1.00 0.00 C ATOM 0 H LEU A 23 1.375 10.173 -0.281 1.00 0.00 H new ATOM 0 HA LEU A 23 1.745 8.681 2.100 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.321 9.970 1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.628 8.574 0.184 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.731 7.163 2.307 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.159 8.341 4.450 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.477 8.663 3.828 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.798 9.894 3.660 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.041 7.846 2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.805 9.370 1.997 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.773 7.818 1.126 1.00 0.00 H new ATOM 358 N GLN A 24 1.901 6.913 -0.631 1.00 0.00 N ATOM 359 CA GLN A 24 2.193 5.588 -1.232 1.00 0.00 C ATOM 360 C GLN A 24 3.377 4.855 -0.541 1.00 0.00 C ATOM 361 O GLN A 24 3.466 3.633 -0.613 1.00 0.00 O ATOM 362 CB GLN A 24 2.481 5.751 -2.748 1.00 0.00 C ATOM 363 CG GLN A 24 1.345 6.415 -3.550 1.00 0.00 C ATOM 364 CD GLN A 24 1.656 6.559 -5.045 1.00 0.00 C ATOM 365 OE1 GLN A 24 1.353 5.676 -5.847 1.00 0.00 O ATOM 366 NE2 GLN A 24 2.268 7.666 -5.436 1.00 0.00 N ATOM 0 H GLN A 24 1.981 7.682 -1.296 1.00 0.00 H new ATOM 0 HA GLN A 24 1.309 4.968 -1.082 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.388 6.343 -2.870 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.682 4.768 -3.174 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.435 5.827 -3.431 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.144 7.401 -3.132 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.509 8.384 -4.753 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.498 7.801 -6.420 1.00 0.00 H new ATOM 375 N THR A 25 4.216 5.618 0.185 1.00 0.00 N ATOM 376 CA THR A 25 5.410 5.094 0.879 1.00 0.00 C ATOM 377 C THR A 25 5.033 4.325 2.182 1.00 0.00 C ATOM 378 O THR A 25 5.906 3.775 2.870 1.00 0.00 O ATOM 379 CB THR A 25 6.416 6.248 1.209 1.00 0.00 C ATOM 380 OG1 THR A 25 5.801 7.210 2.081 1.00 0.00 O ATOM 381 CG2 THR A 25 6.920 6.967 -0.064 1.00 0.00 C ATOM 0 H THR A 25 4.084 6.622 0.308 1.00 0.00 H new ATOM 0 HA THR A 25 5.890 4.389 0.200 1.00 0.00 H new ATOM 0 HB THR A 25 7.274 5.790 1.701 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.115 7.707 1.588 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.615 7.759 0.216 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.428 6.250 -0.710 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.073 7.399 -0.597 1.00 0.00 H new ATOM 389 N HIS A 26 3.719 4.287 2.499 1.00 0.00 N ATOM 390 CA HIS A 26 3.181 3.641 3.727 1.00 0.00 C ATOM 391 C HIS A 26 2.127 2.590 3.373 1.00 0.00 C ATOM 392 O HIS A 26 1.848 1.688 4.174 1.00 0.00 O ATOM 393 CB HIS A 26 2.553 4.703 4.659 1.00 0.00 C ATOM 394 CG HIS A 26 3.472 5.838 4.942 1.00 0.00 C ATOM 395 ND1 HIS A 26 4.503 5.757 5.824 1.00 0.00 N ATOM 396 CD2 HIS A 26 3.557 7.061 4.370 1.00 0.00 C ATOM 397 CE1 HIS A 26 5.176 6.890 5.756 1.00 0.00 C ATOM 398 NE2 HIS A 26 4.651 7.732 4.893 1.00 0.00 N ATOM 0 H HIS A 26 2.997 4.703 1.912 1.00 0.00 H new ATOM 0 HA HIS A 26 4.009 3.151 4.239 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.640 5.086 4.203 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.266 4.231 5.599 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.880 7.452 3.625 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.058 7.102 6.342 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.977 8.670 4.660 1.00 0.00 H new ATOM 501 N TYR A 33 15.768 -0.084 -0.049 1.00 0.00 N ATOM 502 CA TYR A 33 15.926 -0.311 -1.491 1.00 0.00 C ATOM 503 C TYR A 33 14.960 -1.418 -1.935 1.00 0.00 C ATOM 504 O TYR A 33 15.088 -2.572 -1.494 1.00 0.00 O ATOM 505 CB TYR A 33 17.396 -0.681 -1.886 1.00 0.00 C ATOM 506 CG TYR A 33 17.845 -0.084 -3.241 1.00 0.00 C ATOM 507 CD1 TYR A 33 17.253 -0.492 -4.445 1.00 0.00 C ATOM 508 CD2 TYR A 33 18.839 0.899 -3.315 1.00 0.00 C ATOM 509 CE1 TYR A 33 17.647 0.044 -5.653 1.00 0.00 C ATOM 510 CE2 TYR A 33 19.230 1.436 -4.524 1.00 0.00 C ATOM 511 CZ TYR A 33 18.631 1.010 -5.687 1.00 0.00 C ATOM 512 OH TYR A 33 19.018 1.550 -6.890 1.00 0.00 O ATOM 0 HA TYR A 33 15.692 0.622 -2.003 1.00 0.00 H new ATOM 0 HB2 TYR A 33 18.071 -0.333 -1.104 1.00 0.00 H new ATOM 0 HB3 TYR A 33 17.489 -1.766 -1.928 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.474 -1.240 -4.426 1.00 0.00 H new ATOM 0 HD2 TYR A 33 19.310 1.244 -2.406 1.00 0.00 H new ATOM 0 HE1 TYR A 33 17.186 -0.292 -6.570 1.00 0.00 H new ATOM 0 HE2 TYR A 33 20.004 2.189 -4.557 1.00 0.00 H new ATOM 0 HH TYR A 33 19.720 2.217 -6.739 1.00 0.00 H new ATOM 522 N MET A 34 13.992 -1.067 -2.792 1.00 0.00 N ATOM 523 CA MET A 34 13.183 -2.050 -3.525 1.00 0.00 C ATOM 524 C MET A 34 13.868 -2.256 -4.881 1.00 0.00 C ATOM 525 O MET A 34 14.031 -1.295 -5.644 1.00 0.00 O ATOM 526 CB MET A 34 11.726 -1.554 -3.702 1.00 0.00 C ATOM 527 CG MET A 34 10.794 -2.539 -4.430 1.00 0.00 C ATOM 528 SD MET A 34 9.117 -1.897 -4.641 1.00 0.00 S ATOM 529 CE MET A 34 8.559 -1.709 -2.947 1.00 0.00 C ATOM 0 H MET A 34 13.748 -0.098 -2.996 1.00 0.00 H new ATOM 0 HA MET A 34 13.120 -2.989 -2.976 1.00 0.00 H new ATOM 0 HB2 MET A 34 11.308 -1.339 -2.719 1.00 0.00 H new ATOM 0 HB3 MET A 34 11.741 -0.614 -4.254 1.00 0.00 H new ATOM 0 HG2 MET A 34 11.214 -2.773 -5.408 1.00 0.00 H new ATOM 0 HG3 MET A 34 10.752 -3.473 -3.870 1.00 0.00 H new ATOM 0 HE1 MET A 34 7.498 -1.952 -2.884 1.00 0.00 H new ATOM 0 HE2 MET A 34 9.124 -2.381 -2.301 1.00 0.00 H new ATOM 0 HE3 MET A 34 8.715 -0.679 -2.625 1.00 0.00 H new ATOM 539 N CYS A 35 14.291 -3.493 -5.159 1.00 0.00 N ATOM 540 CA CYS A 35 15.172 -3.812 -6.296 1.00 0.00 C ATOM 541 C CYS A 35 14.463 -3.503 -7.653 1.00 0.00 C ATOM 542 O CYS A 35 13.354 -3.977 -7.860 1.00 0.00 O ATOM 543 CB CYS A 35 15.542 -5.297 -6.174 1.00 0.00 C ATOM 544 SG CYS A 35 16.960 -5.839 -7.156 1.00 0.00 S ATOM 0 H CYS A 35 14.033 -4.307 -4.602 1.00 0.00 H new ATOM 0 HA CYS A 35 16.072 -3.198 -6.276 1.00 0.00 H new ATOM 0 HB2 CYS A 35 15.745 -5.516 -5.126 1.00 0.00 H new ATOM 0 HB3 CYS A 35 14.676 -5.893 -6.462 1.00 0.00 H new ATOM 0 HG CYS A 35 17.299 -7.042 -6.800 1.00 0.00 H new ATOM 549 N PRO A 36 15.090 -2.702 -8.580 1.00 0.00 N ATOM 550 CA PRO A 36 14.423 -2.220 -9.830 1.00 0.00 C ATOM 551 C PRO A 36 13.766 -3.337 -10.691 1.00 0.00 C ATOM 552 O PRO A 36 12.628 -3.176 -11.143 1.00 0.00 O ATOM 553 CB PRO A 36 15.565 -1.495 -10.606 1.00 0.00 C ATOM 554 CG PRO A 36 16.834 -1.949 -9.944 1.00 0.00 C ATOM 555 CD PRO A 36 16.478 -2.190 -8.497 1.00 0.00 C ATOM 0 HA PRO A 36 13.577 -1.576 -9.589 1.00 0.00 H new ATOM 0 HB2 PRO A 36 15.554 -1.761 -11.663 1.00 0.00 H new ATOM 0 HB3 PRO A 36 15.455 -0.412 -10.549 1.00 0.00 H new ATOM 0 HG2 PRO A 36 17.215 -2.858 -10.410 1.00 0.00 H new ATOM 0 HG3 PRO A 36 17.614 -1.193 -10.034 1.00 0.00 H new ATOM 0 HD2 PRO A 36 17.148 -2.912 -8.031 1.00 0.00 H new ATOM 0 HD3 PRO A 36 16.537 -1.274 -7.908 1.00 0.00 H new ATOM 563 N ILE A 37 14.476 -4.471 -10.901 1.00 0.00 N ATOM 564 CA ILE A 37 13.990 -5.547 -11.776 1.00 0.00 C ATOM 565 C ILE A 37 13.036 -6.514 -11.037 1.00 0.00 C ATOM 566 O ILE A 37 11.926 -6.757 -11.511 1.00 0.00 O ATOM 567 CB ILE A 37 15.209 -6.348 -12.351 1.00 0.00 C ATOM 568 CG1 ILE A 37 16.218 -5.396 -13.071 1.00 0.00 C ATOM 569 CG2 ILE A 37 14.751 -7.482 -13.294 1.00 0.00 C ATOM 570 CD1 ILE A 37 17.520 -6.047 -13.501 1.00 0.00 C ATOM 0 H ILE A 37 15.384 -4.657 -10.475 1.00 0.00 H new ATOM 0 HA ILE A 37 13.427 -5.084 -12.586 1.00 0.00 H new ATOM 0 HB ILE A 37 15.722 -6.810 -11.507 1.00 0.00 H new ATOM 0 HG12 ILE A 37 15.732 -4.975 -13.951 1.00 0.00 H new ATOM 0 HG13 ILE A 37 16.448 -4.564 -12.405 1.00 0.00 H new ATOM 0 HG21 ILE A 37 15.623 -8.015 -13.673 1.00 0.00 H new ATOM 0 HG22 ILE A 37 14.112 -8.175 -12.746 1.00 0.00 H new ATOM 0 HG23 ILE A 37 14.194 -7.058 -14.129 1.00 0.00 H new ATOM 0 HD11 ILE A 37 18.153 -5.307 -13.991 1.00 0.00 H new ATOM 0 HD12 ILE A 37 18.035 -6.443 -12.626 1.00 0.00 H new ATOM 0 HD13 ILE A 37 17.308 -6.860 -14.196 1.00 0.00 H new ATOM 582 N CYS A 38 13.460 -7.049 -9.867 1.00 0.00 N ATOM 583 CA CYS A 38 12.702 -8.114 -9.170 1.00 0.00 C ATOM 584 C CYS A 38 11.842 -7.553 -8.011 1.00 0.00 C ATOM 585 O CYS A 38 10.722 -8.013 -7.785 1.00 0.00 O ATOM 586 CB CYS A 38 13.662 -9.230 -8.694 1.00 0.00 C ATOM 587 SG CYS A 38 14.699 -8.821 -7.256 1.00 0.00 S ATOM 0 H CYS A 38 14.315 -6.763 -9.390 1.00 0.00 H new ATOM 0 HA CYS A 38 12.001 -8.551 -9.881 1.00 0.00 H new ATOM 0 HB2 CYS A 38 13.071 -10.113 -8.453 1.00 0.00 H new ATOM 0 HB3 CYS A 38 14.315 -9.500 -9.524 1.00 0.00 H new ATOM 0 HG CYS A 38 14.925 -9.898 -6.563 1.00 0.00 H new ATOM 592 N GLY A 39 12.372 -6.549 -7.282 1.00 0.00 N ATOM 593 CA GLY A 39 11.614 -5.820 -6.250 1.00 0.00 C ATOM 594 C GLY A 39 11.373 -6.583 -4.959 1.00 0.00 C ATOM 595 O GLY A 39 10.370 -6.348 -4.284 1.00 0.00 O ATOM 0 H GLY A 39 13.332 -6.224 -7.393 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.147 -4.899 -6.014 1.00 0.00 H new ATOM 0 HA3 GLY A 39 10.649 -5.532 -6.667 1.00 0.00 H new ATOM 599 N GLU A 40 12.287 -7.501 -4.633 1.00 0.00 N ATOM 600 CA GLU A 40 12.248 -8.279 -3.377 1.00 0.00 C ATOM 601 C GLU A 40 12.563 -7.398 -2.143 1.00 0.00 C ATOM 602 O GLU A 40 13.078 -6.273 -2.278 1.00 0.00 O ATOM 603 CB GLU A 40 13.233 -9.462 -3.488 1.00 0.00 C ATOM 604 CG GLU A 40 12.939 -10.410 -4.674 1.00 0.00 C ATOM 605 CD GLU A 40 13.997 -11.507 -4.839 1.00 0.00 C ATOM 606 OE1 GLU A 40 15.106 -11.196 -5.327 1.00 0.00 O ATOM 607 OE2 GLU A 40 13.736 -12.679 -4.482 1.00 0.00 O1- ATOM 0 H GLU A 40 13.081 -7.732 -5.231 1.00 0.00 H new ATOM 0 HA GLU A 40 11.238 -8.662 -3.232 1.00 0.00 H new ATOM 0 HB2 GLU A 40 14.245 -9.071 -3.590 1.00 0.00 H new ATOM 0 HB3 GLU A 40 13.204 -10.035 -2.561 1.00 0.00 H new ATOM 0 HG2 GLU A 40 11.963 -10.873 -4.529 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.882 -9.827 -5.593 1.00 0.00 H new ATOM 614 N ARG A 41 12.232 -7.919 -0.945 1.00 0.00 N ATOM 615 CA ARG A 41 12.466 -7.228 0.341 1.00 0.00 C ATOM 616 C ARG A 41 13.818 -7.661 0.929 1.00 0.00 C ATOM 617 O ARG A 41 14.045 -8.855 1.139 1.00 0.00 O ATOM 618 CB ARG A 41 11.328 -7.556 1.356 1.00 0.00 C ATOM 619 CG ARG A 41 9.892 -7.411 0.806 1.00 0.00 C ATOM 620 CD ARG A 41 9.570 -6.003 0.271 1.00 0.00 C ATOM 621 NE ARG A 41 8.215 -5.951 -0.319 1.00 0.00 N ATOM 622 CZ ARG A 41 7.914 -5.535 -1.555 1.00 0.00 C ATOM 623 NH1 ARG A 41 8.854 -5.091 -2.373 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 6.658 -5.557 -1.966 1.00 0.00 N ATOM 0 H ARG A 41 11.793 -8.834 -0.840 1.00 0.00 H new ATOM 0 HA ARG A 41 12.475 -6.154 0.158 1.00 0.00 H new ATOM 0 HB2 ARG A 41 11.463 -8.578 1.710 1.00 0.00 H new ATOM 0 HB3 ARG A 41 11.436 -6.902 2.222 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.745 -8.136 0.006 1.00 0.00 H new ATOM 0 HG3 ARG A 41 9.184 -7.660 1.596 1.00 0.00 H new ATOM 0 HD2 ARG A 41 9.645 -5.278 1.081 1.00 0.00 H new ATOM 0 HD3 ARG A 41 10.307 -5.719 -0.480 1.00 0.00 H new ATOM 0 HE ARG A 41 7.441 -6.260 0.269 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.826 -5.062 -2.065 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.607 -4.778 -3.312 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.923 -5.890 -1.342 1.00 0.00 H new ATOM 0 HH22 ARG A 41 6.424 -5.241 -2.907 1.00 0.00 H new ATOM 638 N PHE A 42 14.712 -6.688 1.180 1.00 0.00 N ATOM 639 CA PHE A 42 16.031 -6.929 1.800 1.00 0.00 C ATOM 640 C PHE A 42 16.068 -6.289 3.198 1.00 0.00 C ATOM 641 O PHE A 42 15.520 -5.197 3.368 1.00 0.00 O ATOM 642 CB PHE A 42 17.146 -6.357 0.890 1.00 0.00 C ATOM 643 CG PHE A 42 17.053 -6.921 -0.523 1.00 0.00 C ATOM 644 CD1 PHE A 42 17.594 -8.169 -0.829 1.00 0.00 C ATOM 645 CD2 PHE A 42 16.351 -6.243 -1.521 1.00 0.00 C ATOM 646 CE1 PHE A 42 17.460 -8.708 -2.089 1.00 0.00 C ATOM 647 CE2 PHE A 42 16.212 -6.790 -2.779 1.00 0.00 C ATOM 648 CZ PHE A 42 16.763 -8.021 -3.061 1.00 0.00 C ATOM 0 H PHE A 42 14.541 -5.707 0.958 1.00 0.00 H new ATOM 0 HA PHE A 42 16.199 -8.000 1.911 1.00 0.00 H new ATOM 0 HB2 PHE A 42 17.068 -5.270 0.856 1.00 0.00 H new ATOM 0 HB3 PHE A 42 18.122 -6.594 1.315 1.00 0.00 H new ATOM 0 HD1 PHE A 42 18.125 -8.720 -0.067 1.00 0.00 H new ATOM 0 HD2 PHE A 42 15.912 -5.280 -1.306 1.00 0.00 H new ATOM 0 HE1 PHE A 42 17.900 -9.668 -2.316 1.00 0.00 H new ATOM 0 HE2 PHE A 42 15.671 -6.253 -3.544 1.00 0.00 H new ATOM 0 HZ PHE A 42 16.649 -8.449 -4.046 1.00 0.00 H new ATOM 658 N PRO A 43 16.700 -6.958 4.224 1.00 0.00 N ATOM 659 CA PRO A 43 16.736 -6.462 5.626 1.00 0.00 C ATOM 660 C PRO A 43 17.280 -5.020 5.741 1.00 0.00 C ATOM 661 O PRO A 43 16.827 -4.257 6.595 1.00 0.00 O ATOM 662 CB PRO A 43 17.649 -7.488 6.367 1.00 0.00 C ATOM 663 CG PRO A 43 18.379 -8.212 5.271 1.00 0.00 C ATOM 664 CD PRO A 43 17.421 -8.253 4.105 1.00 0.00 C ATOM 0 HA PRO A 43 15.737 -6.399 6.057 1.00 0.00 H new ATOM 0 HB2 PRO A 43 18.343 -6.986 7.040 1.00 0.00 H new ATOM 0 HB3 PRO A 43 17.060 -8.177 6.972 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.300 -7.693 5.004 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.659 -9.218 5.584 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.946 -8.338 3.153 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.741 -9.102 4.170 1.00 0.00 H new ATOM 672 N SER A 44 18.224 -4.662 4.843 1.00 0.00 N ATOM 673 CA SER A 44 18.825 -3.319 4.786 1.00 0.00 C ATOM 674 C SER A 44 19.494 -3.100 3.419 1.00 0.00 C ATOM 675 O SER A 44 19.496 -3.998 2.554 1.00 0.00 O ATOM 676 CB SER A 44 19.833 -3.115 5.949 1.00 0.00 C ATOM 677 OG SER A 44 20.260 -1.765 6.062 1.00 0.00 O ATOM 0 H SER A 44 18.589 -5.301 4.137 1.00 0.00 H new ATOM 0 HA SER A 44 18.037 -2.575 4.904 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.371 -3.427 6.886 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.700 -3.756 5.792 1.00 0.00 H new ATOM 0 HG SER A 44 20.891 -1.683 6.807 1.00 0.00 H new ATOM 683 N LEU A 45 20.073 -1.906 3.238 1.00 0.00 N ATOM 684 CA LEU A 45 20.670 -1.469 1.955 1.00 0.00 C ATOM 685 C LEU A 45 22.177 -1.827 1.955 1.00 0.00 C ATOM 686 O LEU A 45 23.051 -0.955 1.875 1.00 0.00 O ATOM 687 CB LEU A 45 20.410 0.069 1.750 1.00 0.00 C ATOM 688 CG LEU A 45 20.253 0.585 0.274 1.00 0.00 C ATOM 689 CD1 LEU A 45 19.752 2.048 0.245 1.00 0.00 C ATOM 690 CD2 LEU A 45 21.551 0.449 -0.553 1.00 0.00 C ATOM 0 H LEU A 45 20.144 -1.207 3.978 1.00 0.00 H new ATOM 0 HA LEU A 45 20.208 -1.985 1.114 1.00 0.00 H new ATOM 0 HB2 LEU A 45 19.505 0.334 2.297 1.00 0.00 H new ATOM 0 HB3 LEU A 45 21.233 0.614 2.212 1.00 0.00 H new ATOM 0 HG LEU A 45 19.506 -0.057 -0.193 1.00 0.00 H new ATOM 0 HD11 LEU A 45 19.653 2.378 -0.789 1.00 0.00 H new ATOM 0 HD12 LEU A 45 18.783 2.111 0.741 1.00 0.00 H new ATOM 0 HD13 LEU A 45 20.467 2.688 0.763 1.00 0.00 H new ATOM 0 HD21 LEU A 45 21.380 0.822 -1.563 1.00 0.00 H new ATOM 0 HD22 LEU A 45 22.345 1.029 -0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 45 21.845 -0.600 -0.598 1.00 0.00 H new ATOM 702 N LEU A 46 22.457 -3.129 2.102 1.00 0.00 N ATOM 703 CA LEU A 46 23.812 -3.709 1.996 1.00 0.00 C ATOM 704 C LEU A 46 23.679 -5.029 1.228 1.00 0.00 C ATOM 705 O LEU A 46 24.418 -5.289 0.279 1.00 0.00 O ATOM 706 CB LEU A 46 24.491 -3.986 3.382 1.00 0.00 C ATOM 707 CG LEU A 46 24.738 -2.759 4.344 1.00 0.00 C ATOM 708 CD1 LEU A 46 23.473 -2.377 5.153 1.00 0.00 C ATOM 709 CD2 LEU A 46 25.936 -3.009 5.294 1.00 0.00 C ATOM 0 H LEU A 46 21.739 -3.825 2.302 1.00 0.00 H new ATOM 0 HA LEU A 46 24.451 -2.987 1.487 1.00 0.00 H new ATOM 0 HB2 LEU A 46 23.877 -4.711 3.916 1.00 0.00 H new ATOM 0 HB3 LEU A 46 25.453 -4.462 3.193 1.00 0.00 H new ATOM 0 HG LEU A 46 24.982 -1.913 3.701 1.00 0.00 H new ATOM 0 HD11 LEU A 46 23.697 -1.528 5.799 1.00 0.00 H new ATOM 0 HD12 LEU A 46 22.669 -2.109 4.467 1.00 0.00 H new ATOM 0 HD13 LEU A 46 23.162 -3.225 5.763 1.00 0.00 H new ATOM 0 HD21 LEU A 46 26.075 -2.142 5.941 1.00 0.00 H new ATOM 0 HD22 LEU A 46 25.738 -3.890 5.905 1.00 0.00 H new ATOM 0 HD23 LEU A 46 26.839 -3.171 4.706 1.00 0.00 H new ATOM 721 N THR A 47 22.700 -5.851 1.659 1.00 0.00 N ATOM 722 CA THR A 47 22.342 -7.111 0.992 1.00 0.00 C ATOM 723 C THR A 47 21.824 -6.868 -0.435 1.00 0.00 C ATOM 724 O THR A 47 21.981 -7.738 -1.286 1.00 0.00 O ATOM 725 CB THR A 47 21.291 -7.922 1.814 1.00 0.00 C ATOM 726 OG1 THR A 47 20.175 -7.080 2.136 1.00 0.00 O ATOM 727 CG2 THR A 47 21.887 -8.500 3.112 1.00 0.00 C ATOM 0 H THR A 47 22.135 -5.654 2.485 1.00 0.00 H new ATOM 0 HA THR A 47 23.256 -7.702 0.930 1.00 0.00 H new ATOM 0 HB THR A 47 20.968 -8.759 1.195 1.00 0.00 H new ATOM 0 HG1 THR A 47 20.174 -6.892 3.098 1.00 0.00 H new ATOM 0 HG21 THR A 47 21.118 -9.056 3.649 1.00 0.00 H new ATOM 0 HG22 THR A 47 22.713 -9.168 2.867 1.00 0.00 H new ATOM 0 HG23 THR A 47 22.252 -7.686 3.739 1.00 0.00 H new ATOM 735 N LEU A 48 21.208 -5.679 -0.684 1.00 0.00 N ATOM 736 CA LEU A 48 20.819 -5.243 -2.049 1.00 0.00 C ATOM 737 C LEU A 48 22.077 -5.144 -2.937 1.00 0.00 C ATOM 738 O LEU A 48 22.071 -5.614 -4.073 1.00 0.00 O ATOM 739 CB LEU A 48 20.038 -3.874 -2.029 1.00 0.00 C ATOM 740 CG LEU A 48 19.365 -3.387 -3.382 1.00 0.00 C ATOM 741 CD1 LEU A 48 20.357 -2.711 -4.365 1.00 0.00 C ATOM 742 CD2 LEU A 48 18.582 -4.520 -4.085 1.00 0.00 C ATOM 0 H LEU A 48 20.971 -5.007 0.046 1.00 0.00 H new ATOM 0 HA LEU A 48 20.141 -5.988 -2.465 1.00 0.00 H new ATOM 0 HB2 LEU A 48 19.256 -3.945 -1.273 1.00 0.00 H new ATOM 0 HB3 LEU A 48 20.730 -3.098 -1.701 1.00 0.00 H new ATOM 0 HG LEU A 48 18.655 -2.617 -3.081 1.00 0.00 H new ATOM 0 HD11 LEU A 48 19.825 -2.405 -5.266 1.00 0.00 H new ATOM 0 HD12 LEU A 48 20.800 -1.836 -3.890 1.00 0.00 H new ATOM 0 HD13 LEU A 48 21.144 -3.417 -4.631 1.00 0.00 H new ATOM 0 HD21 LEU A 48 18.139 -4.140 -5.006 1.00 0.00 H new ATOM 0 HD22 LEU A 48 19.261 -5.340 -4.320 1.00 0.00 H new ATOM 0 HD23 LEU A 48 17.793 -4.881 -3.425 1.00 0.00 H new ATOM 754 N THR A 49 23.144 -4.543 -2.382 1.00 0.00 N ATOM 755 CA THR A 49 24.400 -4.272 -3.109 1.00 0.00 C ATOM 756 C THR A 49 25.105 -5.591 -3.504 1.00 0.00 C ATOM 757 O THR A 49 25.631 -5.733 -4.615 1.00 0.00 O ATOM 758 CB THR A 49 25.347 -3.403 -2.222 1.00 0.00 C ATOM 759 OG1 THR A 49 24.596 -2.327 -1.632 1.00 0.00 O ATOM 760 CG2 THR A 49 26.526 -2.825 -3.027 1.00 0.00 C ATOM 0 H THR A 49 23.161 -4.229 -1.412 1.00 0.00 H new ATOM 0 HA THR A 49 24.160 -3.728 -4.022 1.00 0.00 H new ATOM 0 HB THR A 49 25.760 -4.048 -1.447 1.00 0.00 H new ATOM 0 HG1 THR A 49 25.189 -1.782 -1.074 1.00 0.00 H new ATOM 0 HG21 THR A 49 27.158 -2.228 -2.369 1.00 0.00 H new ATOM 0 HG22 THR A 49 27.112 -3.641 -3.451 1.00 0.00 H new ATOM 0 HG23 THR A 49 26.144 -2.197 -3.832 1.00 0.00 H new ATOM 768 N GLU A 50 25.096 -6.536 -2.556 1.00 0.00 N ATOM 769 CA GLU A 50 25.612 -7.904 -2.749 1.00 0.00 C ATOM 770 C GLU A 50 24.776 -8.674 -3.799 1.00 0.00 C ATOM 771 O GLU A 50 25.327 -9.364 -4.657 1.00 0.00 O ATOM 772 CB GLU A 50 25.606 -8.658 -1.389 1.00 0.00 C ATOM 773 CG GLU A 50 26.326 -7.920 -0.238 1.00 0.00 C ATOM 774 CD GLU A 50 27.810 -7.635 -0.525 1.00 0.00 C ATOM 775 OE1 GLU A 50 28.631 -8.569 -0.423 1.00 0.00 O1- ATOM 776 OE2 GLU A 50 28.158 -6.481 -0.868 1.00 0.00 O ATOM 0 H GLU A 50 24.726 -6.374 -1.619 1.00 0.00 H new ATOM 0 HA GLU A 50 26.634 -7.841 -3.123 1.00 0.00 H new ATOM 0 HB2 GLU A 50 24.572 -8.841 -1.095 1.00 0.00 H new ATOM 0 HB3 GLU A 50 26.075 -9.632 -1.527 1.00 0.00 H new ATOM 0 HG2 GLU A 50 25.814 -6.977 -0.045 1.00 0.00 H new ATOM 0 HG3 GLU A 50 26.248 -8.517 0.671 1.00 0.00 H new ATOM 783 N HIS A 51 23.445 -8.525 -3.704 1.00 0.00 N ATOM 784 CA HIS A 51 22.459 -9.257 -4.528 1.00 0.00 C ATOM 785 C HIS A 51 22.440 -8.812 -6.009 1.00 0.00 C ATOM 786 O HIS A 51 22.433 -9.657 -6.900 1.00 0.00 O ATOM 787 CB HIS A 51 21.056 -9.100 -3.872 1.00 0.00 C ATOM 788 CG HIS A 51 19.869 -9.291 -4.779 1.00 0.00 C ATOM 789 ND1 HIS A 51 19.303 -10.505 -5.069 1.00 0.00 N ATOM 790 CD2 HIS A 51 19.137 -8.368 -5.450 1.00 0.00 C ATOM 791 CE1 HIS A 51 18.264 -10.290 -5.885 1.00 0.00 C ATOM 792 NE2 HIS A 51 18.124 -9.001 -6.143 1.00 0.00 N ATOM 0 H HIS A 51 23.012 -7.882 -3.041 1.00 0.00 H new ATOM 0 HA HIS A 51 22.752 -10.307 -4.553 1.00 0.00 H new ATOM 0 HB2 HIS A 51 20.979 -9.816 -3.053 1.00 0.00 H new ATOM 0 HB3 HIS A 51 20.994 -8.105 -3.432 1.00 0.00 H new ATOM 0 HD1 HIS A 51 19.618 -11.412 -4.724 1.00 0.00 H new ATOM 0 HD2 HIS A 51 19.318 -7.303 -5.444 1.00 0.00 H new ATOM 0 HE1 HIS A 51 17.625 -11.066 -6.280 1.00 0.00 H new ATOM 800 N LYS A 52 22.397 -7.492 -6.233 1.00 0.00 N ATOM 801 CA LYS A 52 22.111 -6.870 -7.557 1.00 0.00 C ATOM 802 C LYS A 52 23.003 -7.404 -8.700 1.00 0.00 C ATOM 803 O LYS A 52 22.546 -7.528 -9.842 1.00 0.00 O ATOM 804 CB LYS A 52 22.213 -5.325 -7.443 1.00 0.00 C ATOM 805 CG LYS A 52 23.583 -4.793 -6.966 1.00 0.00 C ATOM 806 CD LYS A 52 23.626 -3.254 -6.739 1.00 0.00 C ATOM 807 CE LYS A 52 23.697 -2.426 -8.037 1.00 0.00 C ATOM 808 NZ LYS A 52 22.492 -2.552 -8.890 1.00 0.00 N1+ ATOM 0 H LYS A 52 22.561 -6.806 -5.496 1.00 0.00 H new ATOM 0 HA LYS A 52 21.094 -7.153 -7.827 1.00 0.00 H new ATOM 0 HB2 LYS A 52 21.990 -4.889 -8.417 1.00 0.00 H new ATOM 0 HB3 LYS A 52 21.445 -4.975 -6.754 1.00 0.00 H new ATOM 0 HG2 LYS A 52 23.851 -5.294 -6.036 1.00 0.00 H new ATOM 0 HG3 LYS A 52 24.341 -5.062 -7.702 1.00 0.00 H new ATOM 0 HD2 LYS A 52 22.740 -2.956 -6.179 1.00 0.00 H new ATOM 0 HD3 LYS A 52 24.490 -3.013 -6.120 1.00 0.00 H new ATOM 0 HE2 LYS A 52 23.842 -1.377 -7.781 1.00 0.00 H new ATOM 0 HE3 LYS A 52 24.571 -2.738 -8.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 22.322 -1.654 -9.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 22.638 -3.310 -9.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 21.669 -2.781 -8.297 1.00 0.00 H new ATOM 822 N VAL A 53 24.261 -7.739 -8.363 1.00 0.00 N ATOM 823 CA VAL A 53 25.270 -8.222 -9.324 1.00 0.00 C ATOM 824 C VAL A 53 24.835 -9.540 -10.031 1.00 0.00 C ATOM 825 O VAL A 53 25.270 -9.818 -11.148 1.00 0.00 O ATOM 826 CB VAL A 53 26.659 -8.421 -8.608 1.00 0.00 C ATOM 827 CG1 VAL A 53 27.123 -7.111 -7.925 1.00 0.00 C ATOM 828 CG2 VAL A 53 26.625 -9.590 -7.591 1.00 0.00 C ATOM 0 H VAL A 53 24.610 -7.682 -7.406 1.00 0.00 H new ATOM 0 HA VAL A 53 25.367 -7.459 -10.096 1.00 0.00 H new ATOM 0 HB VAL A 53 27.384 -8.683 -9.379 1.00 0.00 H new ATOM 0 HG11 VAL A 53 28.084 -7.275 -7.438 1.00 0.00 H new ATOM 0 HG12 VAL A 53 27.225 -6.326 -8.675 1.00 0.00 H new ATOM 0 HG13 VAL A 53 26.386 -6.808 -7.181 1.00 0.00 H new ATOM 0 HG21 VAL A 53 27.603 -9.692 -7.121 1.00 0.00 H new ATOM 0 HG22 VAL A 53 25.875 -9.386 -6.827 1.00 0.00 H new ATOM 0 HG23 VAL A 53 26.373 -10.516 -8.109 1.00 0.00 H new ATOM 838 N THR A 54 23.957 -10.322 -9.368 1.00 0.00 N ATOM 839 CA THR A 54 23.533 -11.658 -9.847 1.00 0.00 C ATOM 840 C THR A 54 22.383 -11.604 -10.885 1.00 0.00 C ATOM 841 O THR A 54 21.938 -12.659 -11.362 1.00 0.00 O ATOM 842 CB THR A 54 23.139 -12.591 -8.647 1.00 0.00 C ATOM 843 OG1 THR A 54 21.976 -12.086 -7.963 1.00 0.00 O ATOM 844 CG2 THR A 54 24.296 -12.740 -7.635 1.00 0.00 C ATOM 0 H THR A 54 23.522 -10.047 -8.487 1.00 0.00 H new ATOM 0 HA THR A 54 24.399 -12.078 -10.359 1.00 0.00 H new ATOM 0 HB THR A 54 22.916 -13.571 -9.070 1.00 0.00 H new ATOM 0 HG1 THR A 54 22.218 -11.284 -7.455 1.00 0.00 H new ATOM 0 HG21 THR A 54 23.984 -13.393 -6.820 1.00 0.00 H new ATOM 0 HG22 THR A 54 25.163 -13.172 -8.135 1.00 0.00 H new ATOM 0 HG23 THR A 54 24.558 -11.760 -7.235 1.00 0.00 H new ATOM 852 N HIS A 55 21.918 -10.387 -11.247 1.00 0.00 N ATOM 853 CA HIS A 55 20.899 -10.201 -12.300 1.00 0.00 C ATOM 854 C HIS A 55 21.559 -10.363 -13.697 1.00 0.00 C ATOM 855 O HIS A 55 21.426 -11.439 -14.312 1.00 0.00 O ATOM 856 CB HIS A 55 20.205 -8.806 -12.166 1.00 0.00 C ATOM 857 CG HIS A 55 19.039 -8.762 -11.221 1.00 0.00 C ATOM 858 ND1 HIS A 55 17.767 -9.154 -11.568 1.00 0.00 N ATOM 859 CD2 HIS A 55 18.950 -8.318 -9.938 1.00 0.00 C ATOM 860 CE1 HIS A 55 16.968 -8.951 -10.520 1.00 0.00 C ATOM 861 NE2 HIS A 55 17.629 -8.437 -9.512 1.00 0.00 N ATOM 862 OXT HIS A 55 22.235 -9.424 -14.151 1.00 0.00 O ATOM 0 H HIS A 55 22.236 -9.516 -10.822 1.00 0.00 H new ATOM 0 HA HIS A 55 20.127 -10.962 -12.184 1.00 0.00 H new ATOM 0 HB2 HIS A 55 20.947 -8.079 -11.837 1.00 0.00 H new ATOM 0 HB3 HIS A 55 19.865 -8.490 -13.152 1.00 0.00 H new ATOM 0 HD2 HIS A 55 19.769 -7.936 -9.347 1.00 0.00 H new ATOM 0 HE1 HIS A 55 15.913 -9.180 -10.504 1.00 0.00 H new ATOM 0 HE2 HIS A 55 17.253 -8.177 -8.600 1.00 0.00 H new