USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 317 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 13 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -5.35! K(o=-5.4!,f=-0.77) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -3.8! K(o=-3.8!,f=-1.4) USER MOD Single : A 29 CYS SG : rot -107:sc= -0.939 USER MOD Single : A 31 TYR OH : rot 150:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.376 K(o=-0.38,f=-6.3!) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 18:sc= 0.359 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 105 N ARG A 6 13.379 -3.690 5.865 1.00 0.00 N ATOM 106 CA ARG A 6 12.443 -4.813 5.831 1.00 0.00 C ATOM 107 C ARG A 6 11.386 -4.668 6.915 1.00 0.00 C ATOM 108 O ARG A 6 10.240 -5.044 6.718 1.00 0.00 O ATOM 109 CB ARG A 6 13.172 -6.154 5.994 1.00 0.00 C ATOM 110 CG ARG A 6 12.233 -7.308 6.325 1.00 0.00 C ATOM 111 CD ARG A 6 12.903 -8.662 6.171 1.00 0.00 C ATOM 112 NE ARG A 6 13.073 -9.024 4.766 1.00 0.00 N ATOM 113 CZ ARG A 6 12.922 -10.262 4.289 1.00 0.00 C ATOM 114 NH1 ARG A 6 12.636 -11.270 5.104 1.00 0.00 N ATOM 115 NH2 ARG A 6 13.056 -10.494 2.989 1.00 0.00 N ATOM 0 HA ARG A 6 11.957 -4.801 4.856 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.709 -6.383 5.074 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.918 -6.062 6.784 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.873 -7.198 7.348 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.360 -7.261 5.673 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.876 -8.645 6.663 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.306 -9.423 6.673 1.00 0.00 H new ATOM 0 HE ARG A 6 13.323 -8.285 4.109 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.530 -11.102 6.105 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.523 -12.212 4.730 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.274 -9.726 2.354 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.941 -11.440 2.625 1.00 0.00 H new ATOM 129 N ASP A 7 11.788 -4.113 8.042 1.00 0.00 N ATOM 130 CA ASP A 7 10.893 -3.902 9.174 1.00 0.00 C ATOM 131 C ASP A 7 9.647 -3.109 8.768 1.00 0.00 C ATOM 132 O ASP A 7 8.525 -3.632 8.744 1.00 0.00 O ATOM 133 CB ASP A 7 11.639 -3.144 10.268 1.00 0.00 C ATOM 134 CG ASP A 7 10.878 -3.099 11.569 1.00 0.00 C ATOM 135 OD1 ASP A 7 10.044 -2.192 11.746 1.00 0.00 O ATOM 136 OD2 ASP A 7 11.125 -3.972 12.423 1.00 0.00 O ATOM 0 H ASP A 7 12.743 -3.794 8.203 1.00 0.00 H new ATOM 0 HA ASP A 7 10.569 -4.877 9.537 1.00 0.00 H new ATOM 0 HB2 ASP A 7 12.608 -3.615 10.435 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.834 -2.126 9.931 1.00 0.00 H new ATOM 141 N ARG A 8 9.851 -1.849 8.419 1.00 0.00 N ATOM 142 CA ARG A 8 8.735 -0.965 8.141 1.00 0.00 C ATOM 143 C ARG A 8 8.184 -1.206 6.738 1.00 0.00 C ATOM 144 O ARG A 8 7.117 -0.711 6.396 1.00 0.00 O ATOM 145 CB ARG A 8 9.145 0.495 8.357 1.00 0.00 C ATOM 146 CG ARG A 8 10.047 1.083 7.283 1.00 0.00 C ATOM 147 CD ARG A 8 10.621 2.417 7.737 1.00 0.00 C ATOM 148 NE ARG A 8 11.224 3.176 6.642 1.00 0.00 N ATOM 149 CZ ARG A 8 12.537 3.282 6.436 1.00 0.00 C ATOM 150 NH1 ARG A 8 13.393 2.598 7.190 1.00 0.00 N ATOM 151 NH2 ARG A 8 12.993 4.070 5.471 1.00 0.00 N ATOM 0 H ARG A 8 10.771 -1.420 8.323 1.00 0.00 H new ATOM 0 HA ARG A 8 7.929 -1.187 8.840 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.242 1.103 8.423 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.653 0.574 9.318 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.858 0.389 7.061 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.482 1.219 6.361 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.829 3.012 8.193 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.371 2.241 8.508 1.00 0.00 H new ATOM 0 HE ARG A 8 10.599 3.656 5.994 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.046 1.988 7.930 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.396 2.683 7.028 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.339 4.593 4.888 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.997 4.153 5.312 1.00 0.00 H new ATOM 165 N LEU A 9 8.909 -1.984 5.942 1.00 0.00 N ATOM 166 CA LEU A 9 8.421 -2.425 4.636 1.00 0.00 C ATOM 167 C LEU A 9 7.509 -3.635 4.799 1.00 0.00 C ATOM 168 O LEU A 9 6.547 -3.808 4.054 1.00 0.00 O ATOM 169 CB LEU A 9 9.592 -2.761 3.712 1.00 0.00 C ATOM 170 CG LEU A 9 10.377 -1.548 3.208 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.541 -1.987 2.335 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.461 -0.600 2.449 1.00 0.00 C ATOM 0 H LEU A 9 9.841 -2.325 6.178 1.00 0.00 H new ATOM 0 HA LEU A 9 7.850 -1.613 4.185 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.276 -3.425 4.241 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.212 -3.314 2.853 1.00 0.00 H new ATOM 0 HG LEU A 9 10.782 -1.017 4.070 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.086 -1.110 1.987 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.210 -2.624 2.914 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.163 -2.543 1.477 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.035 0.257 2.098 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.026 -1.120 1.596 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.665 -0.257 3.109 1.00 0.00 H new ATOM 184 N GLU A 10 7.826 -4.459 5.788 1.00 0.00 N ATOM 185 CA GLU A 10 6.993 -5.590 6.170 1.00 0.00 C ATOM 186 C GLU A 10 5.624 -5.092 6.604 1.00 0.00 C ATOM 187 O GLU A 10 4.592 -5.683 6.286 1.00 0.00 O ATOM 188 CB GLU A 10 7.673 -6.337 7.317 1.00 0.00 C ATOM 189 CG GLU A 10 6.854 -7.448 7.938 1.00 0.00 C ATOM 190 CD GLU A 10 7.518 -8.001 9.181 1.00 0.00 C ATOM 191 OE1 GLU A 10 7.299 -7.439 10.276 1.00 0.00 O ATOM 192 OE2 GLU A 10 8.275 -8.988 9.069 1.00 0.00 O ATOM 0 H GLU A 10 8.672 -4.361 6.350 1.00 0.00 H new ATOM 0 HA GLU A 10 6.865 -6.264 5.323 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.609 -6.759 6.950 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.930 -5.619 8.095 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.862 -7.072 8.191 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.716 -8.249 7.212 1.00 0.00 H new ATOM 199 N ARG A 11 5.631 -3.975 7.308 1.00 0.00 N ATOM 200 CA ARG A 11 4.405 -3.387 7.812 1.00 0.00 C ATOM 201 C ARG A 11 3.785 -2.499 6.743 1.00 0.00 C ATOM 202 O ARG A 11 2.570 -2.358 6.680 1.00 0.00 O ATOM 203 CB ARG A 11 4.680 -2.590 9.085 1.00 0.00 C ATOM 204 CG ARG A 11 5.471 -3.374 10.118 1.00 0.00 C ATOM 205 CD ARG A 11 4.724 -4.605 10.609 1.00 0.00 C ATOM 206 NE ARG A 11 5.595 -5.491 11.384 1.00 0.00 N ATOM 207 CZ ARG A 11 5.557 -5.607 12.712 1.00 0.00 C ATOM 208 NH1 ARG A 11 4.685 -4.912 13.429 1.00 0.00 N ATOM 209 NH2 ARG A 11 6.389 -6.435 13.325 1.00 0.00 N ATOM 0 H ARG A 11 6.476 -3.455 7.544 1.00 0.00 H new ATOM 0 HA ARG A 11 3.702 -4.183 8.058 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.228 -1.683 8.828 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.732 -2.277 9.523 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.424 -3.679 9.687 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.697 -2.727 10.966 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.878 -4.297 11.224 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.317 -5.149 9.756 1.00 0.00 H new ATOM 0 HE ARG A 11 6.275 -6.056 10.875 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.033 -4.279 12.966 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.666 -5.010 14.444 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.057 -6.982 12.782 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.362 -6.526 14.341 1.00 0.00 H new ATOM 223 N ALA A 12 4.635 -1.916 5.901 1.00 0.00 N ATOM 224 CA ALA A 12 4.181 -1.168 4.734 1.00 0.00 C ATOM 225 C ALA A 12 3.389 -2.067 3.804 1.00 0.00 C ATOM 226 O ALA A 12 2.456 -1.622 3.146 1.00 0.00 O ATOM 227 CB ALA A 12 5.358 -0.565 3.981 1.00 0.00 C ATOM 0 H ALA A 12 5.649 -1.949 6.008 1.00 0.00 H new ATOM 0 HA ALA A 12 3.540 -0.359 5.085 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.992 -0.013 3.116 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.903 0.112 4.639 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.024 -1.361 3.648 1.00 0.00 H new ATOM 233 N GLN A 13 3.765 -3.340 3.758 1.00 0.00 N ATOM 234 CA GLN A 13 3.046 -4.308 2.932 1.00 0.00 C ATOM 235 C GLN A 13 1.607 -4.431 3.422 1.00 0.00 C ATOM 236 O GLN A 13 0.654 -4.364 2.643 1.00 0.00 O ATOM 237 CB GLN A 13 3.737 -5.675 2.978 1.00 0.00 C ATOM 238 CG GLN A 13 3.084 -6.717 2.082 1.00 0.00 C ATOM 239 CD GLN A 13 3.702 -8.096 2.223 1.00 0.00 C ATOM 240 OE1 GLN A 13 4.204 -8.464 3.286 1.00 0.00 O ATOM 241 NE2 GLN A 13 3.669 -8.867 1.147 1.00 0.00 N ATOM 0 H GLN A 13 4.555 -3.725 4.276 1.00 0.00 H new ATOM 0 HA GLN A 13 3.047 -3.958 1.900 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.780 -5.556 2.683 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.736 -6.039 4.005 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.022 -6.776 2.318 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.162 -6.395 1.044 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.243 -8.523 0.286 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.069 -9.805 1.179 1.00 0.00 H new ATOM 250 N SER A 14 1.466 -4.579 4.727 1.00 0.00 N ATOM 251 CA SER A 14 0.166 -4.694 5.360 1.00 0.00 C ATOM 252 C SER A 14 -0.577 -3.356 5.337 1.00 0.00 C ATOM 253 O SER A 14 -1.780 -3.307 5.064 1.00 0.00 O ATOM 254 CB SER A 14 0.358 -5.194 6.794 1.00 0.00 C ATOM 255 OG SER A 14 0.981 -6.469 6.791 1.00 0.00 O ATOM 0 H SER A 14 2.250 -4.623 5.378 1.00 0.00 H new ATOM 0 HA SER A 14 -0.445 -5.408 4.807 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.967 -4.485 7.355 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.607 -5.254 7.298 1.00 0.00 H new ATOM 0 HG SER A 14 1.100 -6.777 7.714 1.00 0.00 H new ATOM 261 N GLN A 15 0.151 -2.282 5.611 1.00 0.00 N ATOM 262 CA GLN A 15 -0.410 -0.938 5.584 1.00 0.00 C ATOM 263 C GLN A 15 -0.914 -0.598 4.189 1.00 0.00 C ATOM 264 O GLN A 15 -1.988 -0.024 4.037 1.00 0.00 O ATOM 265 CB GLN A 15 0.646 0.083 6.020 1.00 0.00 C ATOM 266 CG GLN A 15 0.191 1.541 5.943 1.00 0.00 C ATOM 267 CD GLN A 15 -0.832 1.950 7.000 1.00 0.00 C ATOM 268 OE1 GLN A 15 -0.852 3.105 7.430 1.00 0.00 O ATOM 269 NE2 GLN A 15 -1.691 1.031 7.412 1.00 0.00 N ATOM 0 H GLN A 15 1.140 -2.317 5.857 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.250 -0.901 6.278 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.944 -0.137 7.045 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.532 -0.041 5.397 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.065 2.185 6.036 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.235 1.722 4.956 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.645 0.085 7.034 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.399 1.269 8.107 1.00 0.00 H new ATOM 278 N GLY A 16 -0.129 -0.963 3.181 1.00 0.00 N ATOM 279 CA GLY A 16 -0.487 -0.680 1.806 1.00 0.00 C ATOM 280 C GLY A 16 -1.816 -1.288 1.415 1.00 0.00 C ATOM 281 O GLY A 16 -2.644 -0.628 0.784 1.00 0.00 O ATOM 0 H GLY A 16 0.757 -1.455 3.296 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.528 0.399 1.660 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.292 -1.062 1.146 1.00 0.00 H new ATOM 285 N TYR A 17 -2.044 -2.536 1.809 1.00 0.00 N ATOM 286 CA TYR A 17 -3.293 -3.204 1.481 1.00 0.00 C ATOM 287 C TYR A 17 -4.466 -2.492 2.150 1.00 0.00 C ATOM 288 O TYR A 17 -5.529 -2.324 1.557 1.00 0.00 O ATOM 289 CB TYR A 17 -3.252 -4.671 1.905 1.00 0.00 C ATOM 290 CG TYR A 17 -4.455 -5.445 1.430 1.00 0.00 C ATOM 291 CD1 TYR A 17 -4.547 -5.864 0.110 1.00 0.00 C ATOM 292 CD2 TYR A 17 -5.505 -5.739 2.288 1.00 0.00 C ATOM 293 CE1 TYR A 17 -5.650 -6.555 -0.340 1.00 0.00 C ATOM 294 CE2 TYR A 17 -6.614 -6.429 1.842 1.00 0.00 C ATOM 295 CZ TYR A 17 -6.680 -6.836 0.529 1.00 0.00 C ATOM 296 OH TYR A 17 -7.784 -7.519 0.076 1.00 0.00 O ATOM 0 H TYR A 17 -1.387 -3.098 2.350 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.428 -3.164 0.400 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.348 -5.134 1.511 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.193 -4.730 2.992 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -3.741 -5.645 -0.575 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.454 -5.423 3.320 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.707 -6.875 -1.370 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.426 -6.648 2.520 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.420 -7.638 0.812 1.00 0.00 H new ATOM 306 N LYS A 18 -4.256 -2.052 3.381 1.00 0.00 N ATOM 307 CA LYS A 18 -5.287 -1.344 4.124 1.00 0.00 C ATOM 308 C LYS A 18 -5.437 0.076 3.589 1.00 0.00 C ATOM 309 O LYS A 18 -6.456 0.730 3.797 1.00 0.00 O ATOM 310 CB LYS A 18 -4.924 -1.314 5.607 1.00 0.00 C ATOM 311 CG LYS A 18 -6.096 -1.046 6.532 1.00 0.00 C ATOM 312 CD LYS A 18 -5.695 -1.255 7.983 1.00 0.00 C ATOM 313 CE LYS A 18 -6.901 -1.284 8.904 1.00 0.00 C ATOM 314 NZ LYS A 18 -6.516 -1.607 10.302 1.00 0.00 N ATOM 0 H LYS A 18 -3.379 -2.173 3.888 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.237 -1.864 4.001 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.473 -2.269 5.878 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.166 -0.547 5.768 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.451 -0.025 6.391 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.924 -1.709 6.279 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.144 -2.191 8.076 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.021 -0.456 8.292 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.402 -0.316 8.879 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.617 -2.023 8.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.365 -1.618 10.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.060 -2.542 10.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.852 -0.888 10.654 1.00 0.00 H new ATOM 328 N ALA A 19 -4.428 0.523 2.859 1.00 0.00 N ATOM 329 CA ALA A 19 -4.382 1.885 2.356 1.00 0.00 C ATOM 330 C ALA A 19 -5.137 1.991 1.047 1.00 0.00 C ATOM 331 O ALA A 19 -5.604 3.060 0.678 1.00 0.00 O ATOM 332 CB ALA A 19 -2.948 2.348 2.185 1.00 0.00 C ATOM 0 H ALA A 19 -3.622 -0.045 2.600 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.863 2.536 3.086 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.938 3.370 1.807 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.437 2.312 3.147 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.437 1.695 1.478 1.00 0.00 H new ATOM 338 N GLY A 20 -5.262 0.883 0.345 1.00 0.00 N ATOM 339 CA GLY A 20 -6.095 0.868 -0.835 1.00 0.00 C ATOM 340 C GLY A 20 -7.546 1.094 -0.476 1.00 0.00 C ATOM 341 O GLY A 20 -8.293 1.755 -1.202 1.00 0.00 O ATOM 0 H GLY A 20 -4.806 -0.002 0.567 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.764 1.641 -1.528 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.988 -0.088 -1.348 1.00 0.00 H new ATOM 345 N LEU A 21 -7.931 0.550 0.668 1.00 0.00 N ATOM 346 CA LEU A 21 -9.286 0.691 1.172 1.00 0.00 C ATOM 347 C LEU A 21 -9.420 2.013 1.913 1.00 0.00 C ATOM 348 O LEU A 21 -10.257 2.854 1.581 1.00 0.00 O ATOM 349 CB LEU A 21 -9.629 -0.453 2.140 1.00 0.00 C ATOM 350 CG LEU A 21 -8.781 -1.726 2.012 1.00 0.00 C ATOM 351 CD1 LEU A 21 -9.142 -2.718 3.107 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.958 -2.368 0.644 1.00 0.00 C ATOM 0 H LEU A 21 -7.316 0.002 1.269 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.971 0.660 0.324 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.534 -0.079 3.160 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.675 -0.722 1.995 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.734 -1.443 2.123 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.531 -3.615 3.001 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.958 -2.267 4.082 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.196 -2.985 3.024 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.345 -3.267 0.582 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -10.006 -2.632 0.499 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.650 -1.665 -0.130 1.00 0.00 H new ATOM 364 N ASN A 22 -8.551 2.195 2.896 1.00 0.00 N ATOM 365 CA ASN A 22 -8.658 3.294 3.840 1.00 0.00 C ATOM 366 C ASN A 22 -7.831 4.508 3.439 1.00 0.00 C ATOM 367 O ASN A 22 -8.258 5.644 3.643 1.00 0.00 O ATOM 368 CB ASN A 22 -8.215 2.830 5.225 1.00 0.00 C ATOM 369 CG ASN A 22 -9.305 2.084 5.970 1.00 0.00 C ATOM 370 OD1 ASN A 22 -10.142 2.689 6.641 1.00 0.00 O ATOM 371 ND2 ASN A 22 -9.298 0.764 5.868 1.00 0.00 N ATOM 0 H ASN A 22 -7.751 1.583 3.061 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.705 3.598 3.847 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.342 2.185 5.125 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.907 3.695 5.812 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.003 0.211 6.355 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.588 0.300 5.302 1.00 0.00 H new ATOM 378 N GLY A 23 -6.657 4.277 2.867 1.00 0.00 N ATOM 379 CA GLY A 23 -5.732 5.377 2.619 1.00 0.00 C ATOM 380 C GLY A 23 -6.097 6.145 1.370 1.00 0.00 C ATOM 381 O GLY A 23 -5.741 7.314 1.220 1.00 0.00 O ATOM 0 H GLY A 23 -6.326 3.359 2.571 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.733 6.052 3.474 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.719 4.986 2.522 1.00 0.00 H new ATOM 385 N ARG A 24 -6.848 5.468 0.506 1.00 0.00 N ATOM 386 CA ARG A 24 -7.301 5.978 -0.773 1.00 0.00 C ATOM 387 C ARG A 24 -6.153 6.346 -1.720 1.00 0.00 C ATOM 388 O ARG A 24 -6.005 5.737 -2.779 1.00 0.00 O ATOM 389 CB ARG A 24 -8.236 7.154 -0.557 1.00 0.00 C ATOM 390 CG ARG A 24 -9.382 6.853 0.397 1.00 0.00 C ATOM 391 CD ARG A 24 -10.172 5.629 -0.045 1.00 0.00 C ATOM 392 NE ARG A 24 -10.867 5.843 -1.316 1.00 0.00 N ATOM 393 CZ ARG A 24 -11.053 4.899 -2.241 1.00 0.00 C ATOM 394 NH1 ARG A 24 -10.535 3.682 -2.077 1.00 0.00 N ATOM 395 NH2 ARG A 24 -11.747 5.182 -3.340 1.00 0.00 N ATOM 0 H ARG A 24 -7.166 4.516 0.689 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.843 5.172 -1.268 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.663 7.996 -0.169 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.646 7.463 -1.519 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.988 6.690 1.400 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.046 7.715 0.452 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.496 4.779 -0.142 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.899 5.372 0.725 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.233 6.776 -1.507 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.992 3.467 -1.240 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.681 2.965 -2.788 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.134 6.116 -3.472 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.892 4.465 -4.050 1.00 0.00 H new ATOM 409 N SER A 25 -5.345 7.318 -1.338 1.00 0.00 N ATOM 410 CA SER A 25 -4.279 7.818 -2.197 1.00 0.00 C ATOM 411 C SER A 25 -2.926 7.216 -1.818 1.00 0.00 C ATOM 412 O SER A 25 -2.776 6.606 -0.760 1.00 0.00 O ATOM 413 CB SER A 25 -4.213 9.341 -2.097 1.00 0.00 C ATOM 414 OG SER A 25 -5.453 9.927 -2.459 1.00 0.00 O ATOM 0 H SER A 25 -5.405 7.782 -0.432 1.00 0.00 H new ATOM 0 HA SER A 25 -4.503 7.523 -3.222 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.952 9.632 -1.079 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.424 9.718 -2.748 1.00 0.00 H new ATOM 0 HG SER A 25 -5.388 10.902 -2.386 1.00 0.00 H new ATOM 420 N GLN A 26 -1.941 7.409 -2.691 1.00 0.00 N ATOM 421 CA GLN A 26 -0.585 6.926 -2.453 1.00 0.00 C ATOM 422 C GLN A 26 0.139 7.863 -1.498 1.00 0.00 C ATOM 423 O GLN A 26 1.191 7.532 -0.956 1.00 0.00 O ATOM 424 CB GLN A 26 0.189 6.853 -3.767 1.00 0.00 C ATOM 425 CG GLN A 26 -0.665 6.412 -4.946 1.00 0.00 C ATOM 426 CD GLN A 26 0.066 6.491 -6.267 1.00 0.00 C ATOM 427 OE1 GLN A 26 0.059 7.523 -6.934 1.00 0.00 O ATOM 428 NE2 GLN A 26 0.690 5.399 -6.662 1.00 0.00 N ATOM 0 H GLN A 26 -2.059 7.901 -3.577 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.644 5.930 -2.014 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.617 7.832 -3.983 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.022 6.160 -3.652 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.999 5.387 -4.783 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.558 7.035 -4.994 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.672 4.562 -6.079 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.191 5.391 -7.551 1.00 0.00 H new ATOM 437 N GLU A 27 -0.455 9.031 -1.286 1.00 0.00 N ATOM 438 CA GLU A 27 0.126 10.059 -0.436 1.00 0.00 C ATOM 439 C GLU A 27 -0.083 9.713 1.039 1.00 0.00 C ATOM 440 O GLU A 27 0.076 10.550 1.924 1.00 0.00 O ATOM 441 CB GLU A 27 -0.510 11.409 -0.769 1.00 0.00 C ATOM 442 CG GLU A 27 0.384 12.594 -0.458 1.00 0.00 C ATOM 443 CD GLU A 27 1.723 12.489 -1.152 1.00 0.00 C ATOM 444 OE1 GLU A 27 1.773 12.668 -2.386 1.00 0.00 O ATOM 445 OE2 GLU A 27 2.728 12.207 -0.469 1.00 0.00 O ATOM 0 H GLU A 27 -1.351 9.290 -1.698 1.00 0.00 H new ATOM 0 HA GLU A 27 1.199 10.115 -0.619 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.769 11.428 -1.828 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.441 11.510 -0.211 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.113 13.514 -0.766 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.538 12.660 0.619 1.00 0.00 H new ATOM 452 N ALA A 28 -0.449 8.465 1.285 1.00 0.00 N ATOM 453 CA ALA A 28 -0.643 7.962 2.632 1.00 0.00 C ATOM 454 C ALA A 28 0.480 7.000 3.004 1.00 0.00 C ATOM 455 O ALA A 28 0.310 6.136 3.864 1.00 0.00 O ATOM 456 CB ALA A 28 -1.991 7.264 2.732 1.00 0.00 C ATOM 0 H ALA A 28 -0.620 7.773 0.555 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.625 8.800 3.329 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.132 6.888 3.745 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.785 7.971 2.494 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.023 6.432 2.029 1.00 0.00 H new ATOM 462 N CYS A 29 1.623 7.156 2.345 1.00 0.00 N ATOM 463 CA CYS A 29 2.776 6.297 2.589 1.00 0.00 C ATOM 464 C CYS A 29 3.832 7.006 3.446 1.00 0.00 C ATOM 465 O CYS A 29 4.669 7.747 2.931 1.00 0.00 O ATOM 466 CB CYS A 29 3.388 5.852 1.256 1.00 0.00 C ATOM 467 SG CYS A 29 4.927 4.921 1.425 1.00 0.00 S ATOM 0 H CYS A 29 1.776 7.872 1.635 1.00 0.00 H new ATOM 0 HA CYS A 29 2.434 5.421 3.140 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.662 5.239 0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.574 6.733 0.642 1.00 0.00 H new ATOM 0 HG CYS A 29 5.927 5.666 1.058 1.00 0.00 H new ATOM 473 N PRO A 30 3.791 6.798 4.774 1.00 0.00 N ATOM 474 CA PRO A 30 4.743 7.394 5.716 1.00 0.00 C ATOM 475 C PRO A 30 5.946 6.496 6.025 1.00 0.00 C ATOM 476 O PRO A 30 6.555 6.607 7.092 1.00 0.00 O ATOM 477 CB PRO A 30 3.881 7.546 6.963 1.00 0.00 C ATOM 478 CG PRO A 30 2.998 6.342 6.941 1.00 0.00 C ATOM 479 CD PRO A 30 2.766 6.007 5.485 1.00 0.00 C ATOM 0 HA PRO A 30 5.185 8.312 5.328 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.489 7.578 7.867 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.300 8.468 6.937 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.467 5.507 7.461 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.054 6.544 7.448 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.882 4.940 5.297 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.759 6.279 5.167 1.00 0.00 H new ATOM 487 N TYR A 31 6.295 5.612 5.102 1.00 0.00 N ATOM 488 CA TYR A 31 7.365 4.652 5.353 1.00 0.00 C ATOM 489 C TYR A 31 8.624 4.954 4.546 1.00 0.00 C ATOM 490 O TYR A 31 9.732 4.923 5.084 1.00 0.00 O ATOM 491 CB TYR A 31 6.895 3.231 5.053 1.00 0.00 C ATOM 492 CG TYR A 31 5.762 2.768 5.932 1.00 0.00 C ATOM 493 CD1 TYR A 31 5.986 2.407 7.255 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.468 2.696 5.441 1.00 0.00 C ATOM 495 CE1 TYR A 31 4.949 1.985 8.062 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.428 2.275 6.241 1.00 0.00 C ATOM 497 CZ TYR A 31 3.671 1.921 7.549 1.00 0.00 C ATOM 498 OH TYR A 31 2.634 1.501 8.347 1.00 0.00 O ATOM 0 H TYR A 31 5.860 5.537 4.182 1.00 0.00 H new ATOM 0 HA TYR A 31 7.619 4.740 6.409 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.581 3.174 4.011 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.736 2.548 5.170 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.987 2.457 7.658 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.272 2.974 4.416 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.137 1.707 9.088 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.425 2.223 5.843 1.00 0.00 H new ATOM 0 HH TYR A 31 1.804 1.935 8.060 1.00 0.00 H new ATOM 508 N GLN A 32 8.452 5.236 3.262 1.00 0.00 N ATOM 509 CA GLN A 32 9.575 5.398 2.346 1.00 0.00 C ATOM 510 C GLN A 32 9.035 5.794 0.974 1.00 0.00 C ATOM 511 O GLN A 32 7.818 5.873 0.793 1.00 0.00 O ATOM 512 CB GLN A 32 10.367 4.076 2.272 1.00 0.00 C ATOM 513 CG GLN A 32 11.649 4.122 1.451 1.00 0.00 C ATOM 514 CD GLN A 32 12.713 5.037 2.028 1.00 0.00 C ATOM 515 OE1 GLN A 32 12.416 6.050 2.655 1.00 0.00 O ATOM 516 NE2 GLN A 32 13.966 4.678 1.813 1.00 0.00 N ATOM 0 H GLN A 32 7.537 5.358 2.827 1.00 0.00 H new ATOM 0 HA GLN A 32 10.249 6.180 2.697 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.617 3.766 3.287 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.717 3.307 1.855 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.055 3.113 1.371 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.410 4.450 0.440 1.00 0.00 H new ATOM 0 HE21 GLN A 32 14.170 3.828 1.287 1.00 0.00 H new ATOM 0 HE22 GLN A 32 14.730 5.250 2.173 1.00 0.00 H new ATOM 525 N GLN A 33 9.914 6.071 0.026 1.00 0.00 N ATOM 526 CA GLN A 33 9.491 6.349 -1.329 1.00 0.00 C ATOM 527 C GLN A 33 9.679 5.142 -2.242 1.00 0.00 C ATOM 528 O GLN A 33 8.714 4.474 -2.589 1.00 0.00 O ATOM 529 CB GLN A 33 10.243 7.543 -1.885 1.00 0.00 C ATOM 530 CG GLN A 33 9.870 8.859 -1.223 1.00 0.00 C ATOM 531 CD GLN A 33 10.497 10.054 -1.909 1.00 0.00 C ATOM 532 OE1 GLN A 33 11.587 10.498 -1.548 1.00 0.00 O ATOM 533 NE2 GLN A 33 9.814 10.577 -2.910 1.00 0.00 N ATOM 0 H GLN A 33 10.923 6.109 0.173 1.00 0.00 H new ATOM 0 HA GLN A 33 8.426 6.578 -1.296 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.313 7.376 -1.765 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.050 7.617 -2.955 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.786 8.969 -1.228 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.183 8.838 -0.179 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.914 10.178 -3.177 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.186 11.380 -3.417 1.00 0.00 H new ATOM 542 N VAL A 34 10.924 4.850 -2.604 1.00 0.00 N ATOM 543 CA VAL A 34 11.216 3.807 -3.585 1.00 0.00 C ATOM 544 C VAL A 34 10.961 2.417 -3.007 1.00 0.00 C ATOM 545 O VAL A 34 10.288 1.584 -3.622 1.00 0.00 O ATOM 546 CB VAL A 34 12.677 3.890 -4.079 1.00 0.00 C ATOM 547 CG1 VAL A 34 12.933 2.881 -5.190 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.006 5.299 -4.550 1.00 0.00 C ATOM 0 H VAL A 34 11.749 5.321 -2.233 1.00 0.00 H new ATOM 0 HA VAL A 34 10.546 3.972 -4.429 1.00 0.00 H new ATOM 0 HB VAL A 34 13.331 3.646 -3.242 1.00 0.00 H new ATOM 0 HG11 VAL A 34 13.969 2.959 -5.521 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.746 1.874 -4.817 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.268 3.087 -6.029 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.040 5.336 -4.894 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.341 5.573 -5.369 1.00 0.00 H new ATOM 0 HG23 VAL A 34 12.873 5.999 -3.725 1.00 0.00 H new ATOM 558 N ASP A 35 11.485 2.186 -1.811 1.00 0.00 N ATOM 559 CA ASP A 35 11.353 0.884 -1.156 1.00 0.00 C ATOM 560 C ASP A 35 9.895 0.646 -0.794 1.00 0.00 C ATOM 561 O ASP A 35 9.367 -0.461 -0.917 1.00 0.00 O ATOM 562 CB ASP A 35 12.219 0.820 0.111 1.00 0.00 C ATOM 563 CG ASP A 35 13.648 1.270 -0.125 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.495 0.423 -0.475 1.00 0.00 O ATOM 565 OD2 ASP A 35 13.930 2.478 0.043 1.00 0.00 O ATOM 0 H ASP A 35 12.005 2.879 -1.273 1.00 0.00 H new ATOM 0 HA ASP A 35 11.694 0.110 -1.844 1.00 0.00 H new ATOM 0 HB2 ASP A 35 11.770 1.445 0.883 1.00 0.00 H new ATOM 0 HB3 ASP A 35 12.224 -0.202 0.490 1.00 0.00 H new ATOM 570 N ALA A 36 9.244 1.712 -0.362 1.00 0.00 N ATOM 571 CA ALA A 36 7.837 1.659 -0.017 1.00 0.00 C ATOM 572 C ALA A 36 6.987 1.532 -1.264 1.00 0.00 C ATOM 573 O ALA A 36 5.886 1.015 -1.220 1.00 0.00 O ATOM 574 CB ALA A 36 7.444 2.895 0.759 1.00 0.00 C ATOM 0 H ALA A 36 9.672 2.630 -0.242 1.00 0.00 H new ATOM 0 HA ALA A 36 7.667 0.782 0.607 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.385 2.844 1.013 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.034 2.953 1.674 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.629 3.781 0.151 1.00 0.00 H new ATOM 580 N ARG A 37 7.497 2.006 -2.379 1.00 0.00 N ATOM 581 CA ARG A 37 6.779 1.895 -3.629 1.00 0.00 C ATOM 582 C ARG A 37 6.581 0.420 -3.965 1.00 0.00 C ATOM 583 O ARG A 37 5.458 -0.031 -4.185 1.00 0.00 O ATOM 584 CB ARG A 37 7.552 2.609 -4.736 1.00 0.00 C ATOM 585 CG ARG A 37 6.690 3.097 -5.883 1.00 0.00 C ATOM 586 CD ARG A 37 7.503 3.968 -6.822 1.00 0.00 C ATOM 587 NE ARG A 37 6.696 4.569 -7.883 1.00 0.00 N ATOM 588 CZ ARG A 37 7.058 4.584 -9.165 1.00 0.00 C ATOM 589 NH1 ARG A 37 8.182 3.984 -9.543 1.00 0.00 N ATOM 590 NH2 ARG A 37 6.300 5.195 -10.065 1.00 0.00 N ATOM 0 H ARG A 37 8.403 2.470 -2.446 1.00 0.00 H new ATOM 0 HA ARG A 37 5.801 2.368 -3.539 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.078 3.460 -4.305 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.310 1.931 -5.129 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.282 2.245 -6.428 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.843 3.662 -5.495 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.987 4.759 -6.248 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.295 3.369 -7.270 1.00 0.00 H new ATOM 0 HE ARG A 37 5.808 5.000 -7.628 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.766 3.513 -8.852 1.00 0.00 H new ATOM 0 HH12 ARG A 37 8.461 3.994 -10.524 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.437 5.655 -9.777 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.580 5.205 -11.046 1.00 0.00 H new ATOM 604 N SER A 38 7.669 -0.340 -3.909 1.00 0.00 N ATOM 605 CA SER A 38 7.641 -1.735 -4.302 1.00 0.00 C ATOM 606 C SER A 38 6.873 -2.591 -3.295 1.00 0.00 C ATOM 607 O SER A 38 6.280 -3.605 -3.666 1.00 0.00 O ATOM 608 CB SER A 38 9.070 -2.250 -4.477 1.00 0.00 C ATOM 609 OG SER A 38 9.898 -1.816 -3.411 1.00 0.00 O ATOM 0 H SER A 38 8.581 -0.008 -3.594 1.00 0.00 H new ATOM 0 HA SER A 38 7.114 -1.811 -5.253 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.066 -3.339 -4.519 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.475 -1.896 -5.425 1.00 0.00 H new ATOM 0 HG SER A 38 9.339 -1.532 -2.658 1.00 0.00 H new ATOM 615 N TYR A 39 6.881 -2.190 -2.025 1.00 0.00 N ATOM 616 CA TYR A 39 6.144 -2.931 -1.009 1.00 0.00 C ATOM 617 C TYR A 39 4.754 -2.342 -0.761 1.00 0.00 C ATOM 618 O TYR A 39 3.738 -2.985 -1.029 1.00 0.00 O ATOM 619 CB TYR A 39 6.930 -2.993 0.304 1.00 0.00 C ATOM 620 CG TYR A 39 8.007 -4.055 0.317 1.00 0.00 C ATOM 621 CD1 TYR A 39 7.703 -5.366 0.668 1.00 0.00 C ATOM 622 CD2 TYR A 39 9.322 -3.755 -0.015 1.00 0.00 C ATOM 623 CE1 TYR A 39 8.676 -6.345 0.686 1.00 0.00 C ATOM 624 CE2 TYR A 39 10.302 -4.732 -0.001 1.00 0.00 C ATOM 625 CZ TYR A 39 9.972 -6.024 0.351 1.00 0.00 C ATOM 626 OH TYR A 39 10.943 -7.001 0.367 1.00 0.00 O ATOM 0 H TYR A 39 7.381 -1.370 -1.681 1.00 0.00 H new ATOM 0 HA TYR A 39 6.013 -3.943 -1.392 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.388 -2.021 0.490 1.00 0.00 H new ATOM 0 HB3 TYR A 39 6.237 -3.181 1.124 1.00 0.00 H new ATOM 0 HD1 TYR A 39 6.687 -5.623 0.931 1.00 0.00 H new ATOM 0 HD2 TYR A 39 9.584 -2.743 -0.288 1.00 0.00 H new ATOM 0 HE1 TYR A 39 8.422 -7.358 0.962 1.00 0.00 H new ATOM 0 HE2 TYR A 39 11.320 -4.484 -0.264 1.00 0.00 H new ATOM 0 HH TYR A 39 11.803 -6.612 0.105 1.00 0.00 H new ATOM 636 N TRP A 40 4.726 -1.113 -0.276 1.00 0.00 N ATOM 637 CA TRP A 40 3.488 -0.452 0.126 1.00 0.00 C ATOM 638 C TRP A 40 2.560 -0.227 -1.066 1.00 0.00 C ATOM 639 O TRP A 40 1.368 -0.524 -0.988 1.00 0.00 O ATOM 640 CB TRP A 40 3.826 0.885 0.795 1.00 0.00 C ATOM 641 CG TRP A 40 2.651 1.630 1.357 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.167 1.551 2.629 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.825 2.580 0.673 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.090 2.390 2.778 1.00 0.00 N ATOM 645 CE2 TRP A 40 0.861 3.030 1.591 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.806 3.091 -0.627 1.00 0.00 C ATOM 647 CZ2 TRP A 40 -0.110 3.968 1.254 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.839 4.021 -0.962 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.106 4.452 -0.023 1.00 0.00 C ATOM 0 H TRP A 40 5.561 -0.541 -0.148 1.00 0.00 H new ATOM 0 HA TRP A 40 2.963 -1.097 0.831 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.539 0.701 1.599 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.326 1.523 0.066 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.572 0.920 3.407 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.549 2.515 3.634 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.533 2.766 -1.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.840 4.301 1.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.812 4.422 -1.965 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.847 5.182 -0.314 1.00 0.00 H new ATOM 660 N LEU A 41 3.105 0.270 -2.178 1.00 0.00 N ATOM 661 CA LEU A 41 2.272 0.644 -3.316 1.00 0.00 C ATOM 662 C LEU A 41 1.815 -0.613 -4.049 1.00 0.00 C ATOM 663 O LEU A 41 0.767 -0.627 -4.693 1.00 0.00 O ATOM 664 CB LEU A 41 3.050 1.584 -4.246 1.00 0.00 C ATOM 665 CG LEU A 41 2.232 2.670 -4.959 1.00 0.00 C ATOM 666 CD1 LEU A 41 3.157 3.709 -5.569 1.00 0.00 C ATOM 667 CD2 LEU A 41 1.345 2.069 -6.040 1.00 0.00 C ATOM 0 H LEU A 41 4.105 0.420 -2.312 1.00 0.00 H new ATOM 0 HA LEU A 41 1.387 1.176 -2.967 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.831 2.072 -3.663 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.549 0.979 -5.004 1.00 0.00 H new ATOM 0 HG LEU A 41 1.592 3.149 -4.218 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.564 4.473 -6.072 1.00 0.00 H new ATOM 0 HD12 LEU A 41 3.754 4.171 -4.783 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.818 3.229 -6.291 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.778 2.862 -6.528 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.965 1.560 -6.778 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.656 1.354 -5.590 1.00 0.00 H new ATOM 679 N GLY A 42 2.600 -1.674 -3.923 1.00 0.00 N ATOM 680 CA GLY A 42 2.216 -2.951 -4.488 1.00 0.00 C ATOM 681 C GLY A 42 0.948 -3.486 -3.849 1.00 0.00 C ATOM 682 O GLY A 42 0.009 -3.886 -4.542 1.00 0.00 O ATOM 0 H GLY A 42 3.498 -1.673 -3.439 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.065 -2.844 -5.562 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.025 -3.669 -4.350 1.00 0.00 H new ATOM 686 N GLY A 43 0.916 -3.481 -2.520 1.00 0.00 N ATOM 687 CA GLY A 43 -0.274 -3.906 -1.809 1.00 0.00 C ATOM 688 C GLY A 43 -1.403 -2.913 -1.975 1.00 0.00 C ATOM 689 O GLY A 43 -2.573 -3.295 -2.050 1.00 0.00 O ATOM 0 H GLY A 43 1.692 -3.191 -1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.590 -4.882 -2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.044 -4.023 -0.750 1.00 0.00 H new ATOM 693 N TRP A 44 -1.041 -1.634 -2.038 1.00 0.00 N ATOM 694 CA TRP A 44 -1.998 -0.565 -2.278 1.00 0.00 C ATOM 695 C TRP A 44 -2.740 -0.806 -3.585 1.00 0.00 C ATOM 696 O TRP A 44 -3.966 -0.788 -3.619 1.00 0.00 O ATOM 697 CB TRP A 44 -1.274 0.790 -2.322 1.00 0.00 C ATOM 698 CG TRP A 44 -2.170 1.963 -2.591 1.00 0.00 C ATOM 699 CD1 TRP A 44 -2.859 2.698 -1.671 1.00 0.00 C ATOM 700 CD2 TRP A 44 -2.471 2.540 -3.869 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.569 3.694 -2.296 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.349 3.617 -3.646 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.085 2.250 -5.181 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -3.842 4.400 -4.686 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -2.577 3.026 -6.211 1.00 0.00 C ATOM 706 CH2 TRP A 44 -3.447 4.093 -5.958 1.00 0.00 C ATOM 0 H TRP A 44 -0.079 -1.314 -1.924 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.722 -0.552 -1.463 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.765 0.947 -1.371 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.504 0.752 -3.093 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -2.848 2.522 -0.605 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.164 4.380 -1.831 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.412 1.431 -5.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.514 5.223 -4.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.286 2.807 -7.228 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.813 4.685 -6.784 1.00 0.00 H new ATOM 717 N ARG A 45 -1.981 -1.059 -4.650 1.00 0.00 N ATOM 718 CA ARG A 45 -2.544 -1.251 -5.983 1.00 0.00 C ATOM 719 C ARG A 45 -3.532 -2.416 -5.984 1.00 0.00 C ATOM 720 O ARG A 45 -4.627 -2.308 -6.540 1.00 0.00 O ATOM 721 CB ARG A 45 -1.412 -1.499 -6.992 1.00 0.00 C ATOM 722 CG ARG A 45 -1.770 -1.200 -8.444 1.00 0.00 C ATOM 723 CD ARG A 45 -2.751 -2.209 -9.023 1.00 0.00 C ATOM 724 NE ARG A 45 -3.030 -1.951 -10.434 1.00 0.00 N ATOM 725 CZ ARG A 45 -3.988 -2.558 -11.133 1.00 0.00 C ATOM 726 NH1 ARG A 45 -4.758 -3.477 -10.564 1.00 0.00 N ATOM 727 NH2 ARG A 45 -4.177 -2.246 -12.405 1.00 0.00 N ATOM 0 H ARG A 45 -0.965 -1.136 -4.613 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.085 -0.350 -6.274 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.554 -0.888 -6.711 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.100 -2.541 -6.917 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.200 -0.201 -8.510 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.861 -1.196 -9.045 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.346 -3.215 -8.911 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.682 -2.176 -8.457 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.453 -1.261 -10.915 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.619 -3.724 -9.584 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -5.489 -3.937 -11.107 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.589 -1.541 -12.850 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -4.910 -2.711 -12.941 1.00 0.00 H new ATOM 741 N ASP A 46 -3.139 -3.521 -5.350 1.00 0.00 N ATOM 742 CA ASP A 46 -3.993 -4.705 -5.276 1.00 0.00 C ATOM 743 C ASP A 46 -5.346 -4.350 -4.676 1.00 0.00 C ATOM 744 O ASP A 46 -6.386 -4.497 -5.325 1.00 0.00 O ATOM 745 CB ASP A 46 -3.328 -5.808 -4.444 1.00 0.00 C ATOM 746 CG ASP A 46 -4.085 -7.123 -4.519 1.00 0.00 C ATOM 747 OD1 ASP A 46 -4.155 -7.707 -5.621 1.00 0.00 O ATOM 748 OD2 ASP A 46 -4.613 -7.579 -3.485 1.00 0.00 O ATOM 0 H ASP A 46 -2.238 -3.620 -4.882 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.141 -5.076 -6.290 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.307 -5.959 -4.795 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.264 -5.487 -3.404 1.00 0.00 H new ATOM 753 N ALA A 47 -5.318 -3.832 -3.457 1.00 0.00 N ATOM 754 CA ALA A 47 -6.534 -3.479 -2.738 1.00 0.00 C ATOM 755 C ALA A 47 -7.313 -2.380 -3.454 1.00 0.00 C ATOM 756 O ALA A 47 -8.537 -2.443 -3.560 1.00 0.00 O ATOM 757 CB ALA A 47 -6.190 -3.037 -1.332 1.00 0.00 C ATOM 0 H ALA A 47 -4.458 -3.645 -2.941 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.168 -4.364 -2.699 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.104 -2.774 -0.799 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.686 -3.849 -0.808 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.532 -2.169 -1.374 1.00 0.00 H new