USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 337 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 25 TYR OH : rot 110:sc= 0.614 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -120:sc= -1.21! (180deg=-4.26!) USER MOD Set 2.1: A 10 SER OG : rot 25:sc= 0.226 USER MOD Set 2.2: A 45 ASN : amide:sc= 0 X(o=0.23,f=0.32) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0.808 K(o=0.81,f=-0.37) USER MOD Single : A 19 SER OG : rot -24:sc= 0.291 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0235 USER MOD Single : A 22 ASN : amide:sc= -0.26! C(o=-0.26!,f=-4.2!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -25:sc= 0.151 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -29:sc= 0.437 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.92 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.254) USER MOD Single : A 49 THR OG1 : rot -160:sc= -0.0792 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -114:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 44 N ASP A 4 12.835 -5.389 5.356 1.00 1.13 N ATOM 45 CA ASP A 4 11.864 -6.293 5.965 1.00 1.09 C ATOM 46 C ASP A 4 10.699 -6.511 4.988 1.00 0.93 C ATOM 47 O ASP A 4 10.910 -6.596 3.778 1.00 1.22 O ATOM 48 CB ASP A 4 11.371 -5.685 7.289 1.00 1.25 C ATOM 49 CG ASP A 4 10.613 -6.665 8.168 1.00 1.14 C ATOM 50 OD1 ASP A 4 11.268 -7.436 8.900 1.00 1.28 O ATOM 51 OD2 ASP A 4 9.369 -6.685 8.114 1.00 1.31 O ATOM 0 HA ASP A 4 12.322 -7.259 6.178 1.00 1.09 H new ATOM 0 HB2 ASP A 4 12.228 -5.301 7.843 1.00 1.25 H new ATOM 0 HB3 ASP A 4 10.726 -4.834 7.070 1.00 1.25 H new ATOM 56 N TYR A 5 9.481 -6.595 5.497 1.00 0.75 N ATOM 57 CA TYR A 5 8.306 -6.728 4.643 1.00 0.60 C ATOM 58 C TYR A 5 7.843 -5.374 4.128 1.00 0.61 C ATOM 59 O TYR A 5 7.089 -5.297 3.170 1.00 0.64 O ATOM 60 CB TYR A 5 7.153 -7.393 5.395 1.00 0.61 C ATOM 61 CG TYR A 5 7.324 -8.880 5.604 1.00 0.74 C ATOM 62 CD1 TYR A 5 7.497 -9.735 4.524 1.00 0.81 C ATOM 63 CD2 TYR A 5 7.329 -9.424 6.880 1.00 1.09 C ATOM 64 CE1 TYR A 5 7.667 -11.092 4.713 1.00 1.04 C ATOM 65 CE2 TYR A 5 7.499 -10.780 7.078 1.00 1.36 C ATOM 66 CZ TYR A 5 7.612 -11.617 5.986 1.00 1.27 C ATOM 67 OH TYR A 5 7.841 -12.962 6.183 1.00 1.58 O ATOM 0 H TYR A 5 9.277 -6.574 6.496 1.00 0.75 H new ATOM 0 HA TYR A 5 8.595 -7.353 3.798 1.00 0.60 H new ATOM 0 HB2 TYR A 5 7.042 -6.911 6.367 1.00 0.61 H new ATOM 0 HB3 TYR A 5 6.228 -7.219 4.846 1.00 0.61 H new ATOM 0 HD1 TYR A 5 7.499 -9.333 3.522 1.00 0.81 H new ATOM 0 HD2 TYR A 5 7.198 -8.776 7.734 1.00 1.09 H new ATOM 0 HE1 TYR A 5 7.842 -11.740 3.867 1.00 1.04 H new ATOM 0 HE2 TYR A 5 7.543 -11.183 8.079 1.00 1.36 H new ATOM 0 HH TYR A 5 7.766 -13.170 7.138 1.00 1.58 H new ATOM 77 N ARG A 6 8.334 -4.310 4.741 1.00 0.70 N ATOM 78 CA ARG A 6 7.815 -2.962 4.500 1.00 0.76 C ATOM 79 C ARG A 6 8.133 -2.419 3.099 1.00 0.74 C ATOM 80 O ARG A 6 7.738 -1.304 2.764 1.00 0.87 O ATOM 81 CB ARG A 6 8.335 -2.024 5.577 1.00 0.92 C ATOM 82 CG ARG A 6 9.839 -1.984 5.646 1.00 0.99 C ATOM 83 CD ARG A 6 10.314 -1.314 6.922 1.00 1.23 C ATOM 84 NE ARG A 6 9.869 -2.057 8.103 1.00 1.97 N ATOM 85 CZ ARG A 6 10.175 -1.733 9.359 1.00 2.35 C ATOM 86 NH1 ARG A 6 10.930 -0.674 9.615 1.00 2.13 N ATOM 87 NH2 ARG A 6 9.725 -2.485 10.356 1.00 3.18 N ATOM 0 H ARG A 6 9.098 -4.349 5.416 1.00 0.70 H new ATOM 0 HA ARG A 6 6.728 -3.022 4.547 1.00 0.76 H new ATOM 0 HB2 ARG A 6 7.959 -1.019 5.388 1.00 0.92 H new ATOM 0 HB3 ARG A 6 7.941 -2.336 6.544 1.00 0.92 H new ATOM 0 HG2 ARG A 6 10.235 -2.998 5.596 1.00 0.99 H new ATOM 0 HG3 ARG A 6 10.231 -1.446 4.783 1.00 0.99 H new ATOM 0 HD2 ARG A 6 11.402 -1.248 6.919 1.00 1.23 H new ATOM 0 HD3 ARG A 6 9.932 -0.294 6.965 1.00 1.23 H new ATOM 0 HE ARG A 6 9.284 -2.879 7.954 1.00 1.97 H new ATOM 0 HH11 ARG A 6 11.281 -0.101 8.848 1.00 2.13 H new ATOM 0 HH12 ARG A 6 11.160 -0.433 10.579 1.00 2.13 H new ATOM 0 HH21 ARG A 6 9.150 -3.304 10.158 1.00 3.18 H new ATOM 0 HH22 ARG A 6 9.955 -2.244 11.320 1.00 3.18 H new ATOM 101 N CYS A 7 8.836 -3.192 2.285 1.00 0.64 N ATOM 102 CA CYS A 7 9.072 -2.804 0.897 1.00 0.62 C ATOM 103 C CYS A 7 8.641 -3.920 -0.064 1.00 0.69 C ATOM 104 O CYS A 7 9.073 -3.981 -1.216 1.00 0.92 O ATOM 105 CB CYS A 7 10.540 -2.439 0.689 1.00 0.64 C ATOM 106 SG CYS A 7 10.889 -1.576 -0.878 1.00 0.61 S ATOM 0 H CYS A 7 9.251 -4.084 2.555 1.00 0.64 H new ATOM 0 HA CYS A 7 8.467 -1.924 0.678 1.00 0.62 H new ATOM 0 HB2 CYS A 7 10.865 -1.809 1.517 1.00 0.64 H new ATOM 0 HB3 CYS A 7 11.137 -3.350 0.728 1.00 0.64 H new ATOM 111 N GLN A 8 7.784 -4.804 0.425 1.00 0.76 N ATOM 112 CA GLN A 8 7.173 -5.840 -0.404 1.00 0.92 C ATOM 113 C GLN A 8 5.701 -5.961 -0.039 1.00 0.97 C ATOM 114 O GLN A 8 4.834 -5.967 -0.912 1.00 1.43 O ATOM 115 CB GLN A 8 7.912 -7.179 -0.260 1.00 1.02 C ATOM 116 CG GLN A 8 8.346 -7.515 1.160 1.00 0.84 C ATOM 117 CD GLN A 8 9.196 -8.770 1.223 1.00 1.17 C ATOM 118 OE1 GLN A 8 9.030 -9.691 0.424 1.00 1.77 O ATOM 119 NE2 GLN A 8 10.132 -8.804 2.158 1.00 1.57 N ATOM 0 H GLN A 8 7.492 -4.826 1.402 1.00 0.76 H new ATOM 0 HA GLN A 8 7.252 -5.558 -1.454 1.00 0.92 H new ATOM 0 HB2 GLN A 8 7.266 -7.977 -0.627 1.00 1.02 H new ATOM 0 HB3 GLN A 8 8.794 -7.163 -0.901 1.00 1.02 H new ATOM 0 HG2 GLN A 8 8.908 -6.677 1.573 1.00 0.84 H new ATOM 0 HG3 GLN A 8 7.463 -7.646 1.786 1.00 0.84 H new ATOM 0 HE21 GLN A 8 10.238 -8.020 2.802 1.00 1.57 H new ATOM 0 HE22 GLN A 8 10.747 -9.614 2.235 1.00 1.57 H new ATOM 128 N LEU A 9 5.447 -6.059 1.257 1.00 0.85 N ATOM 129 CA LEU A 9 4.131 -5.809 1.838 1.00 0.98 C ATOM 130 C LEU A 9 3.029 -6.709 1.298 1.00 1.06 C ATOM 131 O LEU A 9 3.273 -7.702 0.601 1.00 1.30 O ATOM 132 CB LEU A 9 3.766 -4.341 1.619 1.00 1.22 C ATOM 133 CG LEU A 9 4.673 -3.350 2.344 1.00 1.55 C ATOM 134 CD1 LEU A 9 4.394 -1.932 1.881 1.00 1.99 C ATOM 135 CD2 LEU A 9 4.490 -3.474 3.853 1.00 1.79 C ATOM 0 H LEU A 9 6.155 -6.317 1.945 1.00 0.85 H new ATOM 0 HA LEU A 9 4.204 -6.043 2.900 1.00 0.98 H new ATOM 0 HB2 LEU A 9 3.796 -4.127 0.551 1.00 1.22 H new ATOM 0 HB3 LEU A 9 2.739 -4.182 1.947 1.00 1.22 H new ATOM 0 HG LEU A 9 5.709 -3.585 2.102 1.00 1.55 H new ATOM 0 HD11 LEU A 9 5.051 -1.241 2.410 1.00 1.99 H new ATOM 0 HD12 LEU A 9 4.576 -1.857 0.809 1.00 1.99 H new ATOM 0 HD13 LEU A 9 3.355 -1.678 2.092 1.00 1.99 H new ATOM 0 HD21 LEU A 9 5.142 -2.762 4.358 1.00 1.79 H new ATOM 0 HD22 LEU A 9 3.453 -3.263 4.112 1.00 1.79 H new ATOM 0 HD23 LEU A 9 4.744 -4.486 4.168 1.00 1.79 H new ATOM 147 N SER A 10 1.810 -6.347 1.657 1.00 1.32 N ATOM 148 CA SER A 10 0.640 -7.115 1.311 1.00 1.64 C ATOM 149 C SER A 10 -0.528 -6.193 1.016 1.00 1.14 C ATOM 150 O SER A 10 -0.845 -5.306 1.807 1.00 1.14 O ATOM 151 CB SER A 10 0.286 -8.037 2.466 1.00 2.35 C ATOM 152 OG SER A 10 0.075 -7.300 3.662 1.00 2.44 O ATOM 0 H SER A 10 1.609 -5.507 2.199 1.00 1.32 H new ATOM 0 HA SER A 10 0.852 -7.706 0.420 1.00 1.64 H new ATOM 0 HB2 SER A 10 -0.612 -8.604 2.221 1.00 2.35 H new ATOM 0 HB3 SER A 10 1.088 -8.760 2.617 1.00 2.35 H new ATOM 0 HG SER A 10 -0.183 -6.381 3.439 1.00 2.44 H new ATOM 158 N ARG A 11 -1.155 -6.392 -0.123 1.00 0.86 N ATOM 159 CA ARG A 11 -2.352 -5.645 -0.458 1.00 0.60 C ATOM 160 C ARG A 11 -3.584 -6.499 -0.174 1.00 1.01 C ATOM 161 O ARG A 11 -3.480 -7.565 0.433 1.00 1.95 O ATOM 162 CB ARG A 11 -2.343 -5.198 -1.914 1.00 0.47 C ATOM 163 CG ARG A 11 -2.104 -6.316 -2.884 1.00 0.68 C ATOM 164 CD ARG A 11 -0.639 -6.419 -3.274 1.00 0.82 C ATOM 165 NE ARG A 11 -0.400 -7.495 -4.229 1.00 1.15 N ATOM 166 CZ ARG A 11 -0.067 -7.287 -5.498 1.00 1.22 C ATOM 167 NH1 ARG A 11 -0.011 -6.048 -5.964 1.00 1.36 N ATOM 168 NH2 ARG A 11 0.210 -8.311 -6.294 1.00 1.59 N ATOM 0 H ARG A 11 -0.858 -7.062 -0.832 1.00 0.86 H new ATOM 0 HA ARG A 11 -2.379 -4.748 0.161 1.00 0.60 H new ATOM 0 HB2 ARG A 11 -3.297 -4.725 -2.146 1.00 0.47 H new ATOM 0 HB3 ARG A 11 -1.571 -4.441 -2.048 1.00 0.47 H new ATOM 0 HG2 ARG A 11 -2.430 -7.257 -2.442 1.00 0.68 H new ATOM 0 HG3 ARG A 11 -2.708 -6.158 -3.777 1.00 0.68 H new ATOM 0 HD2 ARG A 11 -0.312 -5.473 -3.705 1.00 0.82 H new ATOM 0 HD3 ARG A 11 -0.037 -6.587 -2.381 1.00 0.82 H new ATOM 0 HE ARG A 11 -0.493 -8.458 -3.906 1.00 1.15 H new ATOM 0 HH11 ARG A 11 -0.223 -5.262 -5.349 1.00 1.36 H new ATOM 0 HH12 ARG A 11 0.244 -5.880 -6.937 1.00 1.36 H new ATOM 0 HH21 ARG A 11 0.168 -9.264 -5.933 1.00 1.59 H new ATOM 0 HH22 ARG A 11 0.465 -8.146 -7.268 1.00 1.59 H new ATOM 271 N SER A 19 -15.208 3.603 1.342 1.00 1.01 N ATOM 272 CA SER A 19 -14.456 3.674 0.099 1.00 0.80 C ATOM 273 C SER A 19 -13.894 5.065 -0.143 1.00 0.84 C ATOM 274 O SER A 19 -14.622 6.037 -0.344 1.00 1.18 O ATOM 275 CB SER A 19 -15.308 3.233 -1.083 1.00 0.86 C ATOM 276 OG SER A 19 -16.625 3.753 -0.996 1.00 1.02 O ATOM 0 HA SER A 19 -13.615 2.988 0.196 1.00 0.80 H new ATOM 0 HB2 SER A 19 -14.845 3.566 -2.012 1.00 0.86 H new ATOM 0 HB3 SER A 19 -15.347 2.144 -1.119 1.00 0.86 H new ATOM 0 HG SER A 19 -16.836 3.955 -0.061 1.00 1.02 H new ATOM 282 N PHE A 20 -12.584 5.124 -0.124 1.00 0.78 N ATOM 283 CA PHE A 20 -11.841 6.348 -0.334 1.00 0.93 C ATOM 284 C PHE A 20 -10.824 6.095 -1.432 1.00 0.85 C ATOM 285 O PHE A 20 -11.100 5.358 -2.377 1.00 1.66 O ATOM 286 CB PHE A 20 -11.139 6.754 0.966 1.00 1.06 C ATOM 287 CG PHE A 20 -11.426 8.164 1.393 1.00 1.51 C ATOM 288 CD1 PHE A 20 -10.651 9.218 0.932 1.00 1.83 C ATOM 289 CD2 PHE A 20 -12.472 8.438 2.260 1.00 2.13 C ATOM 290 CE1 PHE A 20 -10.916 10.514 1.327 1.00 2.48 C ATOM 291 CE2 PHE A 20 -12.742 9.733 2.658 1.00 2.78 C ATOM 292 CZ PHE A 20 -11.962 10.772 2.191 1.00 2.89 C ATOM 0 H PHE A 20 -11.992 4.310 0.041 1.00 0.78 H new ATOM 0 HA PHE A 20 -12.508 7.159 -0.627 1.00 0.93 H new ATOM 0 HB2 PHE A 20 -11.445 6.074 1.761 1.00 1.06 H new ATOM 0 HB3 PHE A 20 -10.063 6.634 0.840 1.00 1.06 H new ATOM 0 HD1 PHE A 20 -9.831 9.023 0.257 1.00 1.83 H new ATOM 0 HD2 PHE A 20 -13.084 7.628 2.629 1.00 2.13 H new ATOM 0 HE1 PHE A 20 -10.305 11.326 0.960 1.00 2.48 H new ATOM 0 HE2 PHE A 20 -13.561 9.932 3.333 1.00 2.78 H new ATOM 0 HZ PHE A 20 -12.170 11.785 2.501 1.00 2.89 H new ATOM 302 N THR A 21 -9.665 6.705 -1.332 1.00 0.73 N ATOM 303 CA THR A 21 -8.585 6.401 -2.246 1.00 0.54 C ATOM 304 C THR A 21 -7.252 6.516 -1.535 1.00 0.43 C ATOM 305 O THR A 21 -6.646 7.589 -1.466 1.00 0.56 O ATOM 306 CB THR A 21 -8.569 7.325 -3.463 1.00 0.65 C ATOM 307 OG1 THR A 21 -9.907 7.602 -3.900 1.00 0.84 O ATOM 308 CG2 THR A 21 -7.789 6.668 -4.585 1.00 0.58 C ATOM 0 H THR A 21 -9.445 7.412 -0.630 1.00 0.73 H new ATOM 0 HA THR A 21 -8.750 5.381 -2.595 1.00 0.54 H new ATOM 0 HB THR A 21 -8.092 8.265 -3.187 1.00 0.65 H new ATOM 0 HG1 THR A 21 -9.880 8.196 -4.679 1.00 0.84 H new ATOM 0 HG21 THR A 21 -7.777 7.326 -5.454 1.00 0.58 H new ATOM 0 HG22 THR A 21 -6.766 6.482 -4.257 1.00 0.58 H new ATOM 0 HG23 THR A 21 -8.262 5.723 -4.852 1.00 0.58 H new ATOM 316 N ASN A 22 -6.820 5.404 -0.998 1.00 0.31 N ATOM 317 CA ASN A 22 -5.530 5.304 -0.356 1.00 0.25 C ATOM 318 C ASN A 22 -4.633 4.509 -1.278 1.00 0.24 C ATOM 319 O ASN A 22 -5.099 3.973 -2.279 1.00 0.28 O ATOM 320 CB ASN A 22 -5.650 4.617 1.011 1.00 0.34 C ATOM 321 CG ASN A 22 -6.416 5.448 2.030 1.00 0.51 C ATOM 322 OD1 ASN A 22 -7.077 4.907 2.914 1.00 1.01 O ATOM 323 ND2 ASN A 22 -6.322 6.766 1.925 1.00 1.12 N ATOM 0 H ASN A 22 -7.355 4.536 -0.993 1.00 0.31 H new ATOM 0 HA ASN A 22 -5.115 6.296 -0.177 1.00 0.25 H new ATOM 0 HB2 ASN A 22 -6.149 3.656 0.886 1.00 0.34 H new ATOM 0 HB3 ASN A 22 -4.652 4.410 1.396 1.00 0.34 H new ATOM 0 HD21 ASN A 22 -6.808 7.367 2.591 1.00 1.12 H new ATOM 0 HD22 ASN A 22 -5.764 7.180 1.178 1.00 1.12 H new ATOM 330 N TYR A 23 -3.370 4.440 -0.963 1.00 0.25 N ATOM 331 CA TYR A 23 -2.428 3.747 -1.809 1.00 0.25 C ATOM 332 C TYR A 23 -2.080 2.391 -1.210 1.00 0.27 C ATOM 333 O TYR A 23 -2.278 2.154 -0.017 1.00 0.26 O ATOM 334 CB TYR A 23 -1.155 4.587 -1.986 1.00 0.26 C ATOM 335 CG TYR A 23 -1.354 5.856 -2.789 1.00 0.32 C ATOM 336 CD1 TYR A 23 -2.143 6.888 -2.304 1.00 0.38 C ATOM 337 CD2 TYR A 23 -0.743 6.024 -4.026 1.00 0.41 C ATOM 338 CE1 TYR A 23 -2.323 8.052 -3.024 1.00 0.50 C ATOM 339 CE2 TYR A 23 -0.918 7.185 -4.755 1.00 0.52 C ATOM 340 CZ TYR A 23 -1.709 8.196 -4.248 1.00 0.56 C ATOM 341 OH TYR A 23 -1.879 9.362 -4.960 1.00 0.69 O ATOM 0 H TYR A 23 -2.964 4.855 -0.125 1.00 0.25 H new ATOM 0 HA TYR A 23 -2.886 3.592 -2.786 1.00 0.25 H new ATOM 0 HB2 TYR A 23 -0.767 4.850 -1.002 1.00 0.26 H new ATOM 0 HB3 TYR A 23 -0.396 3.977 -2.475 1.00 0.26 H new ATOM 0 HD1 TYR A 23 -2.626 6.779 -1.344 1.00 0.38 H new ATOM 0 HD2 TYR A 23 -0.122 5.235 -4.424 1.00 0.41 H new ATOM 0 HE1 TYR A 23 -2.942 8.845 -2.630 1.00 0.50 H new ATOM 0 HE2 TYR A 23 -0.439 7.300 -5.716 1.00 0.52 H new ATOM 0 HH TYR A 23 -1.380 9.307 -5.802 1.00 0.69 H new ATOM 351 N TYR A 24 -1.582 1.508 -2.053 1.00 0.31 N ATOM 352 CA TYR A 24 -1.078 0.217 -1.626 1.00 0.35 C ATOM 353 C TYR A 24 0.070 -0.165 -2.549 1.00 0.37 C ATOM 354 O TYR A 24 0.057 0.181 -3.731 1.00 0.38 O ATOM 355 CB TYR A 24 -2.176 -0.853 -1.680 1.00 0.38 C ATOM 356 CG TYR A 24 -2.406 -1.440 -3.060 1.00 0.37 C ATOM 357 CD1 TYR A 24 -3.249 -0.825 -3.974 1.00 0.37 C ATOM 358 CD2 TYR A 24 -1.777 -2.617 -3.442 1.00 0.39 C ATOM 359 CE1 TYR A 24 -3.457 -1.371 -5.230 1.00 0.40 C ATOM 360 CE2 TYR A 24 -1.975 -3.165 -4.682 1.00 0.41 C ATOM 361 CZ TYR A 24 -2.817 -2.543 -5.579 1.00 0.42 C ATOM 362 OH TYR A 24 -3.021 -3.091 -6.823 1.00 0.47 O ATOM 0 H TYR A 24 -1.515 1.666 -3.058 1.00 0.31 H new ATOM 0 HA TYR A 24 -0.737 0.281 -0.593 1.00 0.35 H new ATOM 0 HB2 TYR A 24 -1.916 -1.659 -0.994 1.00 0.38 H new ATOM 0 HB3 TYR A 24 -3.109 -0.418 -1.322 1.00 0.38 H new ATOM 0 HD1 TYR A 24 -3.750 0.092 -3.703 1.00 0.37 H new ATOM 0 HD2 TYR A 24 -1.116 -3.112 -2.746 1.00 0.39 H new ATOM 0 HE1 TYR A 24 -4.116 -0.882 -5.932 1.00 0.40 H new ATOM 0 HE2 TYR A 24 -1.473 -4.081 -4.956 1.00 0.41 H new ATOM 0 HH TYR A 24 -2.496 -3.914 -6.908 1.00 0.47 H new ATOM 372 N TYR A 25 1.057 -0.858 -2.030 1.00 0.39 N ATOM 373 CA TYR A 25 2.227 -1.185 -2.824 1.00 0.39 C ATOM 374 C TYR A 25 1.977 -2.396 -3.716 1.00 0.39 C ATOM 375 O TYR A 25 1.475 -3.431 -3.268 1.00 0.50 O ATOM 376 CB TYR A 25 3.433 -1.400 -1.915 1.00 0.44 C ATOM 377 CG TYR A 25 4.652 -1.941 -2.622 1.00 1.03 C ATOM 378 CD1 TYR A 25 5.438 -1.108 -3.402 1.00 1.53 C ATOM 379 CD2 TYR A 25 5.022 -3.276 -2.509 1.00 1.31 C ATOM 380 CE1 TYR A 25 6.555 -1.584 -4.049 1.00 2.23 C ATOM 381 CE2 TYR A 25 6.144 -3.759 -3.153 1.00 1.98 C ATOM 382 CZ TYR A 25 6.882 -2.963 -3.922 1.00 2.45 C ATOM 383 OH TYR A 25 8.028 -3.373 -4.566 1.00 3.15 O ATOM 0 H TYR A 25 1.078 -1.205 -1.071 1.00 0.39 H new ATOM 0 HA TYR A 25 2.440 -0.344 -3.485 1.00 0.39 H new ATOM 0 HB2 TYR A 25 3.691 -0.452 -1.443 1.00 0.44 H new ATOM 0 HB3 TYR A 25 3.154 -2.088 -1.117 1.00 0.44 H new ATOM 0 HD1 TYR A 25 5.169 -0.067 -3.504 1.00 1.53 H new ATOM 0 HD2 TYR A 25 4.423 -3.945 -1.909 1.00 1.31 H new ATOM 0 HE1 TYR A 25 7.171 -0.924 -4.641 1.00 2.23 H new ATOM 0 HE2 TYR A 25 6.425 -4.795 -3.031 1.00 1.98 H new ATOM 0 HH TYR A 25 8.717 -3.589 -3.903 1.00 3.15 H new ATOM 393 N ASP A 26 2.326 -2.239 -4.985 1.00 0.36 N ATOM 394 CA ASP A 26 2.132 -3.268 -5.991 1.00 0.38 C ATOM 395 C ASP A 26 3.398 -3.448 -6.827 1.00 0.35 C ATOM 396 O ASP A 26 3.962 -2.474 -7.329 1.00 0.37 O ATOM 397 CB ASP A 26 0.973 -2.888 -6.905 1.00 0.48 C ATOM 398 CG ASP A 26 0.977 -3.687 -8.189 1.00 0.56 C ATOM 399 OD1 ASP A 26 0.635 -4.885 -8.153 1.00 0.83 O ATOM 400 OD2 ASP A 26 1.369 -3.127 -9.225 1.00 0.59 O ATOM 0 H ASP A 26 2.755 -1.387 -5.346 1.00 0.36 H new ATOM 0 HA ASP A 26 1.907 -4.206 -5.484 1.00 0.38 H new ATOM 0 HB2 ASP A 26 0.031 -3.049 -6.381 1.00 0.48 H new ATOM 0 HB3 ASP A 26 1.030 -1.825 -7.140 1.00 0.48 H new ATOM 405 N LYS A 27 3.849 -4.685 -6.977 1.00 0.47 N ATOM 406 CA LYS A 27 5.040 -4.960 -7.764 1.00 0.60 C ATOM 407 C LYS A 27 4.734 -5.279 -9.224 1.00 0.61 C ATOM 408 O LYS A 27 5.556 -5.882 -9.913 1.00 0.76 O ATOM 409 CB LYS A 27 5.850 -6.082 -7.136 1.00 0.82 C ATOM 410 CG LYS A 27 5.018 -6.964 -6.252 1.00 0.81 C ATOM 411 CD LYS A 27 5.868 -7.729 -5.249 1.00 0.99 C ATOM 412 CE LYS A 27 6.583 -6.782 -4.301 1.00 1.01 C ATOM 413 NZ LYS A 27 7.900 -6.315 -4.832 1.00 1.10 N ATOM 0 H LYS A 27 3.410 -5.509 -6.566 1.00 0.47 H new ATOM 0 HA LYS A 27 5.629 -4.043 -7.761 1.00 0.60 H new ATOM 0 HB2 LYS A 27 6.302 -6.685 -7.924 1.00 0.82 H new ATOM 0 HB3 LYS A 27 6.666 -5.655 -6.553 1.00 0.82 H new ATOM 0 HG2 LYS A 27 4.287 -6.357 -5.719 1.00 0.81 H new ATOM 0 HG3 LYS A 27 4.459 -7.670 -6.867 1.00 0.81 H new ATOM 0 HD2 LYS A 27 5.237 -8.411 -4.679 1.00 0.99 H new ATOM 0 HD3 LYS A 27 6.600 -8.339 -5.779 1.00 0.99 H new ATOM 0 HE2 LYS A 27 5.947 -5.918 -4.110 1.00 1.01 H new ATOM 0 HE3 LYS A 27 6.739 -7.281 -3.345 1.00 1.01 H new ATOM 0 HZ1 LYS A 27 8.658 -6.600 -4.180 1.00 1.10 H new ATOM 0 HZ2 LYS A 27 8.068 -6.741 -5.766 1.00 1.10 H new ATOM 0 HZ3 LYS A 27 7.891 -5.279 -4.921 1.00 1.10 H new ATOM 427 N ALA A 28 3.565 -4.879 -9.694 1.00 0.58 N ATOM 428 CA ALA A 28 3.271 -4.939 -11.116 1.00 0.72 C ATOM 429 C ALA A 28 3.568 -3.578 -11.719 1.00 0.87 C ATOM 430 O ALA A 28 3.886 -3.450 -12.902 1.00 1.06 O ATOM 431 CB ALA A 28 1.828 -5.349 -11.363 1.00 0.79 C ATOM 0 H ALA A 28 2.809 -4.512 -9.117 1.00 0.58 H new ATOM 0 HA ALA A 28 3.895 -5.696 -11.590 1.00 0.72 H new ATOM 0 HB1 ALA A 28 1.639 -5.385 -12.436 1.00 0.79 H new ATOM 0 HB2 ALA A 28 1.650 -6.333 -10.930 1.00 0.79 H new ATOM 0 HB3 ALA A 28 1.159 -4.623 -10.901 1.00 0.79 H new ATOM 437 N THR A 29 3.483 -2.563 -10.873 1.00 0.85 N ATOM 438 CA THR A 29 3.872 -1.213 -11.238 1.00 1.03 C ATOM 439 C THR A 29 5.199 -0.873 -10.559 1.00 0.92 C ATOM 440 O THR A 29 5.811 0.164 -10.823 1.00 1.06 O ATOM 441 CB THR A 29 2.771 -0.192 -10.847 1.00 1.12 C ATOM 442 OG1 THR A 29 3.094 1.117 -11.334 1.00 1.33 O ATOM 443 CG2 THR A 29 2.581 -0.148 -9.335 1.00 0.89 C ATOM 0 H THR A 29 3.143 -2.653 -9.916 1.00 0.85 H new ATOM 0 HA THR A 29 3.997 -1.156 -12.319 1.00 1.03 H new ATOM 0 HB THR A 29 1.839 -0.519 -11.307 1.00 1.12 H new ATOM 0 HG1 THR A 29 4.064 1.193 -11.448 1.00 1.33 H new ATOM 0 HG21 THR A 29 1.804 0.575 -9.087 1.00 0.89 H new ATOM 0 HG22 THR A 29 2.287 -1.134 -8.976 1.00 0.89 H new ATOM 0 HG23 THR A 29 3.516 0.147 -8.859 1.00 0.89 H new ATOM 451 N SER A 30 5.638 -1.790 -9.687 1.00 0.76 N ATOM 452 CA SER A 30 6.914 -1.683 -8.985 1.00 0.84 C ATOM 453 C SER A 30 6.956 -0.469 -8.051 1.00 0.70 C ATOM 454 O SER A 30 8.028 0.036 -7.712 1.00 0.89 O ATOM 455 CB SER A 30 8.057 -1.637 -9.999 1.00 1.21 C ATOM 456 OG SER A 30 8.110 -2.839 -10.752 1.00 1.99 O ATOM 0 H SER A 30 5.111 -2.631 -9.451 1.00 0.76 H new ATOM 0 HA SER A 30 7.030 -2.565 -8.355 1.00 0.84 H new ATOM 0 HB2 SER A 30 7.921 -0.788 -10.669 1.00 1.21 H new ATOM 0 HB3 SER A 30 9.004 -1.485 -9.480 1.00 1.21 H new ATOM 0 HG SER A 30 8.847 -2.789 -11.396 1.00 1.99 H new ATOM 462 N SER A 31 5.782 -0.016 -7.632 1.00 0.45 N ATOM 463 CA SER A 31 5.660 1.104 -6.704 1.00 0.40 C ATOM 464 C SER A 31 4.292 1.033 -6.028 1.00 0.33 C ATOM 465 O SER A 31 3.681 -0.032 -5.985 1.00 0.31 O ATOM 466 CB SER A 31 5.831 2.447 -7.430 1.00 0.47 C ATOM 467 OG SER A 31 6.948 2.428 -8.306 1.00 1.05 O ATOM 0 H SER A 31 4.889 -0.412 -7.924 1.00 0.45 H new ATOM 0 HA SER A 31 6.449 1.036 -5.955 1.00 0.40 H new ATOM 0 HB2 SER A 31 4.927 2.673 -7.996 1.00 0.47 H new ATOM 0 HB3 SER A 31 5.956 3.244 -6.697 1.00 0.47 H new ATOM 0 HG SER A 31 7.626 1.812 -7.958 1.00 1.05 H new ATOM 473 N CYS A 32 3.806 2.141 -5.502 1.00 0.37 N ATOM 474 CA CYS A 32 2.507 2.137 -4.849 1.00 0.35 C ATOM 475 C CYS A 32 1.394 2.585 -5.794 1.00 0.32 C ATOM 476 O CYS A 32 1.494 3.620 -6.454 1.00 0.36 O ATOM 477 CB CYS A 32 2.507 3.020 -3.610 1.00 0.48 C ATOM 478 SG CYS A 32 2.375 2.069 -2.063 1.00 1.22 S ATOM 0 H CYS A 32 4.281 3.044 -5.512 1.00 0.37 H new ATOM 0 HA CYS A 32 2.313 1.107 -4.551 1.00 0.35 H new ATOM 0 HB2 CYS A 32 3.423 3.610 -3.591 1.00 0.48 H new ATOM 0 HB3 CYS A 32 1.676 3.723 -3.671 1.00 0.48 H new ATOM 483 N LYS A 33 0.337 1.791 -5.828 1.00 0.33 N ATOM 484 CA LYS A 33 -0.869 2.096 -6.582 1.00 0.38 C ATOM 485 C LYS A 33 -1.943 2.495 -5.574 1.00 0.30 C ATOM 486 O LYS A 33 -1.617 2.770 -4.428 1.00 0.37 O ATOM 487 CB LYS A 33 -1.284 0.865 -7.413 1.00 0.56 C ATOM 488 CG LYS A 33 -2.498 1.043 -8.329 1.00 0.77 C ATOM 489 CD LYS A 33 -2.284 2.080 -9.431 1.00 0.76 C ATOM 490 CE LYS A 33 -2.382 3.502 -8.911 1.00 1.31 C ATOM 491 NZ LYS A 33 -2.531 4.488 -10.010 1.00 2.22 N ATOM 0 H LYS A 33 0.291 0.904 -5.326 1.00 0.33 H new ATOM 0 HA LYS A 33 -0.711 2.915 -7.284 1.00 0.38 H new ATOM 0 HB2 LYS A 33 -0.434 0.564 -8.026 1.00 0.56 H new ATOM 0 HB3 LYS A 33 -1.490 0.043 -6.727 1.00 0.56 H new ATOM 0 HG2 LYS A 33 -2.742 0.084 -8.786 1.00 0.77 H new ATOM 0 HG3 LYS A 33 -3.358 1.337 -7.727 1.00 0.77 H new ATOM 0 HD2 LYS A 33 -1.304 1.928 -9.884 1.00 0.76 H new ATOM 0 HD3 LYS A 33 -3.025 1.931 -10.216 1.00 0.76 H new ATOM 0 HE2 LYS A 33 -3.233 3.582 -8.234 1.00 1.31 H new ATOM 0 HE3 LYS A 33 -1.490 3.738 -8.331 1.00 1.31 H new ATOM 0 HZ1 LYS A 33 -2.594 5.446 -9.611 1.00 2.22 H new ATOM 0 HZ2 LYS A 33 -1.707 4.430 -10.642 1.00 2.22 H new ATOM 0 HZ3 LYS A 33 -3.396 4.280 -10.548 1.00 2.22 H new ATOM 505 N THR A 34 -3.200 2.522 -5.973 1.00 0.43 N ATOM 506 CA THR A 34 -4.258 2.980 -5.085 1.00 0.36 C ATOM 507 C THR A 34 -5.385 1.972 -4.936 1.00 0.38 C ATOM 508 O THR A 34 -5.442 0.976 -5.655 1.00 0.44 O ATOM 509 CB THR A 34 -4.853 4.310 -5.545 1.00 0.36 C ATOM 510 OG1 THR A 34 -4.928 4.354 -6.976 1.00 0.42 O ATOM 511 CG2 THR A 34 -4.036 5.466 -5.016 1.00 0.36 C ATOM 0 H THR A 34 -3.515 2.235 -6.900 1.00 0.43 H new ATOM 0 HA THR A 34 -3.776 3.108 -4.116 1.00 0.36 H new ATOM 0 HB THR A 34 -5.863 4.396 -5.145 1.00 0.36 H new ATOM 0 HG1 THR A 34 -5.312 5.210 -7.257 1.00 0.42 H new ATOM 0 HG21 THR A 34 -4.474 6.405 -5.353 1.00 0.36 H new ATOM 0 HG22 THR A 34 -4.030 5.439 -3.926 1.00 0.36 H new ATOM 0 HG23 THR A 34 -3.014 5.389 -5.386 1.00 0.36 H new ATOM 519 N PHE A 35 -6.287 2.263 -4.002 1.00 0.37 N ATOM 520 CA PHE A 35 -7.406 1.398 -3.700 1.00 0.41 C ATOM 521 C PHE A 35 -8.346 2.128 -2.759 1.00 0.36 C ATOM 522 O PHE A 35 -7.985 3.131 -2.137 1.00 0.32 O ATOM 523 CB PHE A 35 -6.923 0.054 -3.110 1.00 0.47 C ATOM 524 CG PHE A 35 -6.543 0.055 -1.649 1.00 0.45 C ATOM 525 CD1 PHE A 35 -5.988 1.167 -1.030 1.00 0.36 C ATOM 526 CD2 PHE A 35 -6.754 -1.086 -0.891 1.00 0.60 C ATOM 527 CE1 PHE A 35 -5.660 1.132 0.313 1.00 0.41 C ATOM 528 CE2 PHE A 35 -6.422 -1.123 0.447 1.00 0.67 C ATOM 529 CZ PHE A 35 -5.876 -0.014 1.050 1.00 0.57 C ATOM 0 H PHE A 35 -6.255 3.111 -3.435 1.00 0.37 H new ATOM 0 HA PHE A 35 -7.945 1.156 -4.616 1.00 0.41 H new ATOM 0 HB2 PHE A 35 -7.711 -0.685 -3.257 1.00 0.47 H new ATOM 0 HB3 PHE A 35 -6.060 -0.281 -3.686 1.00 0.47 H new ATOM 0 HD1 PHE A 35 -5.811 2.066 -1.602 1.00 0.36 H new ATOM 0 HD2 PHE A 35 -7.185 -1.960 -1.356 1.00 0.60 H new ATOM 0 HE1 PHE A 35 -5.234 2.004 0.786 1.00 0.41 H new ATOM 0 HE2 PHE A 35 -6.591 -2.022 1.021 1.00 0.67 H new ATOM 0 HZ PHE A 35 -5.617 -0.040 2.098 1.00 0.57 H new ATOM 539 N ARG A 36 -9.557 1.635 -2.692 1.00 0.43 N ATOM 540 CA ARG A 36 -10.618 2.266 -1.946 1.00 0.41 C ATOM 541 C ARG A 36 -10.424 2.127 -0.449 1.00 0.38 C ATOM 542 O ARG A 36 -11.015 2.875 0.330 1.00 0.40 O ATOM 543 CB ARG A 36 -11.917 1.585 -2.325 1.00 0.50 C ATOM 544 CG ARG A 36 -12.426 1.917 -3.713 1.00 0.60 C ATOM 545 CD ARG A 36 -12.846 3.367 -3.806 1.00 0.67 C ATOM 546 NE ARG A 36 -13.538 3.655 -5.059 1.00 0.83 N ATOM 547 CZ ARG A 36 -14.086 4.833 -5.351 1.00 1.12 C ATOM 548 NH1 ARG A 36 -14.028 5.832 -4.478 1.00 1.37 N ATOM 549 NH2 ARG A 36 -14.694 5.023 -6.517 1.00 1.28 N ATOM 0 H ARG A 36 -9.838 0.773 -3.160 1.00 0.43 H new ATOM 0 HA ARG A 36 -10.625 3.329 -2.185 1.00 0.41 H new ATOM 0 HB2 ARG A 36 -11.780 0.506 -2.252 1.00 0.50 H new ATOM 0 HB3 ARG A 36 -12.681 1.860 -1.598 1.00 0.50 H new ATOM 0 HG2 ARG A 36 -11.647 1.713 -4.448 1.00 0.60 H new ATOM 0 HG3 ARG A 36 -13.271 1.274 -3.957 1.00 0.60 H new ATOM 0 HD2 ARG A 36 -13.498 3.610 -2.967 1.00 0.67 H new ATOM 0 HD3 ARG A 36 -11.967 4.006 -3.722 1.00 0.67 H new ATOM 0 HE ARG A 36 -13.606 2.910 -5.752 1.00 0.83 H new ATOM 0 HH11 ARG A 36 -13.563 5.698 -3.580 1.00 1.37 H new ATOM 0 HH12 ARG A 36 -14.449 6.733 -4.705 1.00 1.37 H new ATOM 0 HH21 ARG A 36 -14.744 4.264 -7.196 1.00 1.28 H new ATOM 0 HH22 ARG A 36 -15.111 5.928 -6.733 1.00 1.28 H new ATOM 563 N TYR A 37 -9.625 1.132 -0.071 1.00 0.41 N ATOM 564 CA TYR A 37 -9.438 0.733 1.327 1.00 0.50 C ATOM 565 C TYR A 37 -10.726 0.088 1.866 1.00 0.70 C ATOM 566 O TYR A 37 -10.834 -0.297 3.034 1.00 0.88 O ATOM 567 CB TYR A 37 -9.037 1.923 2.197 1.00 0.49 C ATOM 568 CG TYR A 37 -8.725 1.550 3.631 1.00 0.66 C ATOM 569 CD1 TYR A 37 -7.788 0.568 3.934 1.00 0.62 C ATOM 570 CD2 TYR A 37 -9.359 2.198 4.684 1.00 1.01 C ATOM 571 CE1 TYR A 37 -7.496 0.244 5.245 1.00 0.81 C ATOM 572 CE2 TYR A 37 -9.072 1.879 5.994 1.00 1.21 C ATOM 573 CZ TYR A 37 -8.162 0.833 6.257 1.00 1.10 C ATOM 574 OH TYR A 37 -7.857 0.583 7.578 1.00 1.31 O ATOM 0 H TYR A 37 -9.083 0.573 -0.730 1.00 0.41 H new ATOM 0 HA TYR A 37 -8.628 0.005 1.366 1.00 0.50 H new ATOM 0 HB2 TYR A 37 -8.164 2.405 1.758 1.00 0.49 H new ATOM 0 HB3 TYR A 37 -9.844 2.656 2.189 1.00 0.49 H new ATOM 0 HD1 TYR A 37 -7.281 0.051 3.133 1.00 0.62 H new ATOM 0 HD2 TYR A 37 -10.089 2.965 4.472 1.00 1.01 H new ATOM 0 HE1 TYR A 37 -6.729 -0.486 5.460 1.00 0.81 H new ATOM 0 HE2 TYR A 37 -9.536 2.420 6.805 1.00 1.21 H new ATOM 0 HH TYR A 37 -8.451 1.106 8.156 1.00 1.31 H new ATOM 661 N ASN A 45 -2.441 -2.723 4.383 1.00 0.77 N ATOM 662 CA ASN A 45 -1.517 -1.810 5.074 1.00 0.80 C ATOM 663 C ASN A 45 -2.031 -0.371 5.056 1.00 0.86 C ATOM 664 O ASN A 45 -1.970 0.317 6.078 1.00 1.81 O ATOM 665 CB ASN A 45 -0.104 -1.879 4.479 1.00 1.26 C ATOM 666 CG ASN A 45 0.665 -3.099 4.953 1.00 1.73 C ATOM 667 OD1 ASN A 45 0.613 -4.165 4.338 1.00 2.35 O ATOM 668 ND2 ASN A 45 1.383 -2.950 6.056 1.00 2.14 N ATOM 0 HA ASN A 45 -1.465 -2.140 6.112 1.00 0.80 H new ATOM 0 HB2 ASN A 45 -0.171 -1.895 3.391 1.00 1.26 H new ATOM 0 HB3 ASN A 45 0.446 -0.978 4.751 1.00 1.26 H new ATOM 0 HD21 ASN A 45 1.919 -3.735 6.425 1.00 2.14 H new ATOM 0 HD22 ASN A 45 1.400 -2.050 6.536 1.00 2.14 H new ATOM 675 N ARG A 46 -2.532 0.060 3.899 1.00 0.61 N ATOM 676 CA ARG A 46 -3.092 1.398 3.708 1.00 0.45 C ATOM 677 C ARG A 46 -2.009 2.468 3.735 1.00 0.38 C ATOM 678 O ARG A 46 -1.331 2.685 4.740 1.00 0.47 O ATOM 679 CB ARG A 46 -4.177 1.718 4.738 1.00 0.45 C ATOM 680 CG ARG A 46 -4.700 3.142 4.644 1.00 0.45 C ATOM 681 CD ARG A 46 -5.665 3.450 5.778 1.00 0.67 C ATOM 682 NE ARG A 46 -6.365 4.724 5.591 1.00 1.26 N ATOM 683 CZ ARG A 46 -6.515 5.638 6.553 1.00 1.65 C ATOM 684 NH1 ARG A 46 -5.919 5.471 7.728 1.00 1.74 N ATOM 685 NH2 ARG A 46 -7.243 6.729 6.331 1.00 2.59 N ATOM 0 H ARG A 46 -2.561 -0.516 3.058 1.00 0.61 H new ATOM 0 HA ARG A 46 -3.554 1.401 2.721 1.00 0.45 H new ATOM 0 HB2 ARG A 46 -5.008 1.025 4.606 1.00 0.45 H new ATOM 0 HB3 ARG A 46 -3.778 1.551 5.738 1.00 0.45 H new ATOM 0 HG2 ARG A 46 -3.865 3.842 4.674 1.00 0.45 H new ATOM 0 HG3 ARG A 46 -5.202 3.285 3.687 1.00 0.45 H new ATOM 0 HD2 ARG A 46 -6.396 2.646 5.856 1.00 0.67 H new ATOM 0 HD3 ARG A 46 -5.117 3.475 6.720 1.00 0.67 H new ATOM 0 HE ARG A 46 -6.761 4.924 4.672 1.00 1.26 H new ATOM 0 HH11 ARG A 46 -5.346 4.644 7.896 1.00 1.74 H new ATOM 0 HH12 ARG A 46 -6.034 6.170 8.462 1.00 1.74 H new ATOM 0 HH21 ARG A 46 -7.688 6.869 5.424 1.00 2.59 H new ATOM 0 HH22 ARG A 46 -7.356 7.425 7.068 1.00 2.59 H new ATOM 699 N PHE A 47 -1.873 3.137 2.614 1.00 0.30 N ATOM 700 CA PHE A 47 -0.896 4.194 2.450 1.00 0.26 C ATOM 701 C PHE A 47 -1.606 5.475 2.053 1.00 0.26 C ATOM 702 O PHE A 47 -2.524 5.451 1.246 1.00 0.40 O ATOM 703 CB PHE A 47 0.131 3.784 1.393 1.00 0.28 C ATOM 704 CG PHE A 47 1.083 2.745 1.893 1.00 0.39 C ATOM 705 CD1 PHE A 47 2.019 3.071 2.858 1.00 0.45 C ATOM 706 CD2 PHE A 47 1.034 1.448 1.418 1.00 0.52 C ATOM 707 CE1 PHE A 47 2.891 2.122 3.342 1.00 0.59 C ATOM 708 CE2 PHE A 47 1.906 0.493 1.897 1.00 0.65 C ATOM 709 CZ PHE A 47 2.836 0.831 2.863 1.00 0.68 C ATOM 0 H PHE A 47 -2.439 2.964 1.784 1.00 0.30 H new ATOM 0 HA PHE A 47 -0.369 4.366 3.389 1.00 0.26 H new ATOM 0 HB2 PHE A 47 -0.389 3.403 0.514 1.00 0.28 H new ATOM 0 HB3 PHE A 47 0.692 4.663 1.075 1.00 0.28 H new ATOM 0 HD1 PHE A 47 2.066 4.082 3.236 1.00 0.45 H new ATOM 0 HD2 PHE A 47 0.307 1.180 0.666 1.00 0.52 H new ATOM 0 HE1 PHE A 47 3.617 2.389 4.096 1.00 0.59 H new ATOM 0 HE2 PHE A 47 1.863 -0.517 1.518 1.00 0.65 H new ATOM 0 HZ PHE A 47 3.518 0.084 3.242 1.00 0.68 H new ATOM 719 N LYS A 48 -1.212 6.583 2.649 1.00 0.30 N ATOM 720 CA LYS A 48 -1.848 7.863 2.362 1.00 0.34 C ATOM 721 C LYS A 48 -1.545 8.279 0.938 1.00 0.35 C ATOM 722 O LYS A 48 -2.441 8.574 0.150 1.00 0.41 O ATOM 723 CB LYS A 48 -1.337 8.958 3.300 1.00 0.47 C ATOM 724 CG LYS A 48 -0.830 8.479 4.655 1.00 0.85 C ATOM 725 CD LYS A 48 -1.809 7.553 5.355 1.00 0.84 C ATOM 726 CE LYS A 48 -1.435 7.363 6.819 1.00 1.33 C ATOM 727 NZ LYS A 48 0.021 7.101 6.986 1.00 2.50 N ATOM 0 H LYS A 48 -0.457 6.628 3.334 1.00 0.30 H new ATOM 0 HA LYS A 48 -2.921 7.739 2.506 1.00 0.34 H new ATOM 0 HB2 LYS A 48 -0.531 9.494 2.799 1.00 0.47 H new ATOM 0 HB3 LYS A 48 -2.141 9.675 3.466 1.00 0.47 H new ATOM 0 HG2 LYS A 48 0.120 7.962 4.520 1.00 0.85 H new ATOM 0 HG3 LYS A 48 -0.635 9.342 5.291 1.00 0.85 H new ATOM 0 HD2 LYS A 48 -2.816 7.964 5.284 1.00 0.84 H new ATOM 0 HD3 LYS A 48 -1.823 6.586 4.852 1.00 0.84 H new ATOM 0 HE2 LYS A 48 -1.712 8.253 7.384 1.00 1.33 H new ATOM 0 HE3 LYS A 48 -2.004 6.532 7.235 1.00 1.33 H new ATOM 0 HZ1 LYS A 48 0.204 6.762 7.952 1.00 2.50 H new ATOM 0 HZ2 LYS A 48 0.324 6.379 6.302 1.00 2.50 H new ATOM 0 HZ3 LYS A 48 0.553 7.979 6.821 1.00 2.50 H new ATOM 741 N THR A 49 -0.265 8.320 0.644 1.00 0.36 N ATOM 742 CA THR A 49 0.222 8.649 -0.679 1.00 0.42 C ATOM 743 C THR A 49 1.308 7.673 -1.101 1.00 0.37 C ATOM 744 O THR A 49 1.777 6.870 -0.289 1.00 0.36 O ATOM 745 CB THR A 49 0.786 10.072 -0.720 1.00 0.53 C ATOM 746 OG1 THR A 49 1.655 10.270 0.401 1.00 0.52 O ATOM 747 CG2 THR A 49 -0.327 11.107 -0.707 1.00 0.67 C ATOM 0 H THR A 49 0.473 8.125 1.320 1.00 0.36 H new ATOM 0 HA THR A 49 -0.621 8.581 -1.367 1.00 0.42 H new ATOM 0 HB THR A 49 1.346 10.197 -1.647 1.00 0.53 H new ATOM 0 HG1 THR A 49 1.764 11.230 0.565 1.00 0.52 H new ATOM 0 HG21 THR A 49 0.106 12.107 -0.737 1.00 0.67 H new ATOM 0 HG22 THR A 49 -0.968 10.963 -1.577 1.00 0.67 H new ATOM 0 HG23 THR A 49 -0.918 10.994 0.202 1.00 0.67 H new ATOM 755 N LEU A 50 1.718 7.738 -2.358 1.00 0.36 N ATOM 756 CA LEU A 50 2.782 6.887 -2.834 1.00 0.32 C ATOM 757 C LEU A 50 4.109 7.419 -2.314 1.00 0.27 C ATOM 758 O LEU A 50 5.025 6.658 -2.071 1.00 0.24 O ATOM 759 CB LEU A 50 2.691 6.746 -4.383 1.00 0.37 C ATOM 760 CG LEU A 50 3.984 6.671 -5.224 1.00 0.47 C ATOM 761 CD1 LEU A 50 4.682 8.020 -5.266 1.00 0.55 C ATOM 762 CD2 LEU A 50 4.925 5.566 -4.748 1.00 0.49 C ATOM 0 H LEU A 50 1.329 8.369 -3.059 1.00 0.36 H new ATOM 0 HA LEU A 50 2.690 5.872 -2.448 1.00 0.32 H new ATOM 0 HB2 LEU A 50 2.113 5.846 -4.594 1.00 0.37 H new ATOM 0 HB3 LEU A 50 2.111 7.592 -4.753 1.00 0.37 H new ATOM 0 HG LEU A 50 3.692 6.410 -6.241 1.00 0.47 H new ATOM 0 HD11 LEU A 50 5.590 7.941 -5.864 1.00 0.55 H new ATOM 0 HD12 LEU A 50 4.017 8.760 -5.711 1.00 0.55 H new ATOM 0 HD13 LEU A 50 4.941 8.328 -4.253 1.00 0.55 H new ATOM 0 HD21 LEU A 50 5.819 5.555 -5.372 1.00 0.49 H new ATOM 0 HD22 LEU A 50 5.208 5.751 -3.712 1.00 0.49 H new ATOM 0 HD23 LEU A 50 4.421 4.602 -4.820 1.00 0.49 H new ATOM 774 N GLU A 51 4.178 8.716 -2.067 1.00 0.29 N ATOM 775 CA GLU A 51 5.415 9.330 -1.591 1.00 0.27 C ATOM 776 C GLU A 51 5.755 8.871 -0.170 1.00 0.24 C ATOM 777 O GLU A 51 6.924 8.747 0.190 1.00 0.25 O ATOM 778 CB GLU A 51 5.331 10.856 -1.667 1.00 0.33 C ATOM 779 CG GLU A 51 4.111 11.443 -0.984 1.00 0.44 C ATOM 780 CD GLU A 51 4.022 12.942 -1.143 1.00 0.61 C ATOM 781 OE1 GLU A 51 3.887 13.412 -2.291 1.00 0.87 O ATOM 782 OE2 GLU A 51 4.092 13.660 -0.125 1.00 0.76 O ATOM 0 H GLU A 51 3.400 9.364 -2.186 1.00 0.29 H new ATOM 0 HA GLU A 51 6.222 9.001 -2.246 1.00 0.27 H new ATOM 0 HB2 GLU A 51 6.227 11.282 -1.215 1.00 0.33 H new ATOM 0 HB3 GLU A 51 5.328 11.157 -2.714 1.00 0.33 H new ATOM 0 HG2 GLU A 51 3.212 10.984 -1.396 1.00 0.44 H new ATOM 0 HG3 GLU A 51 4.138 11.195 0.077 1.00 0.44 H new ATOM 789 N ASP A 52 4.728 8.613 0.623 1.00 0.27 N ATOM 790 CA ASP A 52 4.898 8.039 1.960 1.00 0.29 C ATOM 791 C ASP A 52 5.309 6.580 1.839 1.00 0.27 C ATOM 792 O ASP A 52 6.289 6.120 2.440 1.00 0.29 O ATOM 793 CB ASP A 52 3.576 8.138 2.725 1.00 0.34 C ATOM 794 CG ASP A 52 3.643 7.542 4.118 1.00 0.44 C ATOM 795 OD1 ASP A 52 4.195 8.199 5.024 1.00 0.51 O ATOM 796 OD2 ASP A 52 3.112 6.431 4.313 1.00 0.63 O ATOM 0 H ASP A 52 3.757 8.792 0.366 1.00 0.27 H new ATOM 0 HA ASP A 52 5.672 8.588 2.497 1.00 0.29 H new ATOM 0 HB2 ASP A 52 3.285 9.186 2.799 1.00 0.34 H new ATOM 0 HB3 ASP A 52 2.797 7.630 2.157 1.00 0.34 H new ATOM 801 N CYS A 53 4.537 5.877 1.039 1.00 0.25 N ATOM 802 CA CYS A 53 4.795 4.486 0.704 1.00 0.25 C ATOM 803 C CYS A 53 6.215 4.285 0.170 1.00 0.25 C ATOM 804 O CYS A 53 6.949 3.405 0.627 1.00 0.31 O ATOM 805 CB CYS A 53 3.782 4.049 -0.341 1.00 0.24 C ATOM 806 SG CYS A 53 4.107 2.430 -1.088 1.00 0.29 S ATOM 0 H CYS A 53 3.701 6.257 0.595 1.00 0.25 H new ATOM 0 HA CYS A 53 4.701 3.883 1.607 1.00 0.25 H new ATOM 0 HB2 CYS A 53 2.794 4.029 0.118 1.00 0.24 H new ATOM 0 HB3 CYS A 53 3.751 4.798 -1.132 1.00 0.24 H new ATOM 811 N GLU A 54 6.599 5.114 -0.793 1.00 0.22 N ATOM 812 CA GLU A 54 7.910 5.018 -1.408 1.00 0.26 C ATOM 813 C GLU A 54 8.973 5.481 -0.445 1.00 0.28 C ATOM 814 O GLU A 54 10.138 5.124 -0.586 1.00 0.32 O ATOM 815 CB GLU A 54 8.003 5.869 -2.676 1.00 0.27 C ATOM 816 CG GLU A 54 8.073 7.363 -2.406 1.00 0.25 C ATOM 817 CD GLU A 54 8.400 8.179 -3.639 1.00 0.32 C ATOM 818 OE1 GLU A 54 9.408 7.883 -4.308 1.00 0.52 O ATOM 819 OE2 GLU A 54 7.627 9.105 -3.962 1.00 0.44 O ATOM 0 H GLU A 54 6.015 5.863 -1.164 1.00 0.22 H new ATOM 0 HA GLU A 54 8.065 3.972 -1.671 1.00 0.26 H new ATOM 0 HB2 GLU A 54 8.886 5.569 -3.240 1.00 0.27 H new ATOM 0 HB3 GLU A 54 7.137 5.663 -3.306 1.00 0.27 H new ATOM 0 HG2 GLU A 54 7.118 7.697 -2.000 1.00 0.25 H new ATOM 0 HG3 GLU A 54 8.828 7.552 -1.643 1.00 0.25 H new ATOM 826 N ALA A 55 8.581 6.299 0.516 1.00 0.29 N ATOM 827 CA ALA A 55 9.526 6.778 1.484 1.00 0.33 C ATOM 828 C ALA A 55 10.160 5.589 2.174 1.00 0.36 C ATOM 829 O ALA A 55 11.343 5.325 1.994 1.00 0.42 O ATOM 830 CB ALA A 55 8.874 7.726 2.483 1.00 0.35 C ATOM 0 H ALA A 55 7.626 6.636 0.639 1.00 0.29 H new ATOM 0 HA ALA A 55 10.300 7.354 0.977 1.00 0.33 H new ATOM 0 HB1 ALA A 55 9.620 8.068 3.200 1.00 0.35 H new ATOM 0 HB2 ALA A 55 8.460 8.584 1.953 1.00 0.35 H new ATOM 0 HB3 ALA A 55 8.075 7.205 3.011 1.00 0.35 H new ATOM 836 N THR A 56 9.349 4.823 2.878 1.00 0.34 N ATOM 837 CA THR A 56 9.856 3.666 3.604 1.00 0.37 C ATOM 838 C THR A 56 10.443 2.607 2.656 1.00 0.34 C ATOM 839 O THR A 56 11.609 2.224 2.788 1.00 0.41 O ATOM 840 CB THR A 56 8.776 3.041 4.525 1.00 0.38 C ATOM 841 OG1 THR A 56 9.272 1.836 5.117 1.00 0.41 O ATOM 842 CG2 THR A 56 7.480 2.757 3.774 1.00 0.36 C ATOM 0 H THR A 56 8.344 4.976 2.965 1.00 0.34 H new ATOM 0 HA THR A 56 10.664 4.029 4.239 1.00 0.37 H new ATOM 0 HB THR A 56 8.552 3.767 5.306 1.00 0.38 H new ATOM 0 HG1 THR A 56 8.584 1.450 5.698 1.00 0.41 H new ATOM 0 HG21 THR A 56 6.752 2.320 4.457 1.00 0.36 H new ATOM 0 HG22 THR A 56 7.083 3.688 3.368 1.00 0.36 H new ATOM 0 HG23 THR A 56 7.677 2.060 2.959 1.00 0.36 H new ATOM 850 N CYS A 57 9.661 2.192 1.669 1.00 0.30 N ATOM 851 CA CYS A 57 10.051 1.089 0.793 1.00 0.33 C ATOM 852 C CYS A 57 11.137 1.513 -0.187 1.00 0.43 C ATOM 853 O CYS A 57 12.244 0.981 -0.160 1.00 0.61 O ATOM 854 CB CYS A 57 8.821 0.553 0.044 1.00 0.34 C ATOM 855 SG CYS A 57 9.158 -0.607 -1.339 1.00 0.56 S ATOM 0 H CYS A 57 8.752 2.601 1.452 1.00 0.30 H new ATOM 0 HA CYS A 57 10.463 0.292 1.412 1.00 0.33 H new ATOM 0 HB2 CYS A 57 8.174 0.051 0.763 1.00 0.34 H new ATOM 0 HB3 CYS A 57 8.262 1.402 -0.349 1.00 0.34 H new ATOM 860 N VAL A 58 10.835 2.498 -1.018 1.00 0.37 N ATOM 861 CA VAL A 58 11.714 2.851 -2.119 1.00 0.46 C ATOM 862 C VAL A 58 13.088 3.340 -1.641 1.00 0.54 C ATOM 863 O VAL A 58 14.082 3.134 -2.336 1.00 0.62 O ATOM 864 CB VAL A 58 11.050 3.885 -3.065 1.00 0.46 C ATOM 865 CG1 VAL A 58 12.061 4.496 -4.021 1.00 0.58 C ATOM 866 CG2 VAL A 58 9.923 3.223 -3.849 1.00 0.47 C ATOM 0 H VAL A 58 9.990 3.065 -0.951 1.00 0.37 H new ATOM 0 HA VAL A 58 11.884 1.936 -2.686 1.00 0.46 H new ATOM 0 HB VAL A 58 10.643 4.689 -2.452 1.00 0.46 H new ATOM 0 HG11 VAL A 58 11.560 5.216 -4.669 1.00 0.58 H new ATOM 0 HG12 VAL A 58 12.841 5.001 -3.452 1.00 0.58 H new ATOM 0 HG13 VAL A 58 12.508 3.710 -4.629 1.00 0.58 H new ATOM 0 HG21 VAL A 58 9.461 3.955 -4.511 1.00 0.47 H new ATOM 0 HG22 VAL A 58 10.326 2.401 -4.441 1.00 0.47 H new ATOM 0 HG23 VAL A 58 9.175 2.838 -3.156 1.00 0.47 H new ATOM 876 N THR A 59 13.180 3.965 -0.464 1.00 0.56 N ATOM 877 CA THR A 59 14.494 4.385 0.010 1.00 0.70 C ATOM 878 C THR A 59 15.285 3.217 0.588 1.00 0.78 C ATOM 879 O THR A 59 16.447 3.005 0.234 1.00 0.95 O ATOM 880 CB THR A 59 14.439 5.503 1.058 1.00 0.91 C ATOM 881 OG1 THR A 59 13.805 5.044 2.257 1.00 1.11 O ATOM 882 CG2 THR A 59 13.714 6.721 0.507 1.00 0.99 C ATOM 0 H THR A 59 12.397 4.183 0.152 1.00 0.56 H new ATOM 0 HA THR A 59 14.996 4.775 -0.876 1.00 0.70 H new ATOM 0 HB THR A 59 15.462 5.791 1.299 1.00 0.91 H new ATOM 0 HG1 THR A 59 12.959 5.522 2.383 1.00 1.11 H new ATOM 0 HG21 THR A 59 13.686 7.502 1.267 1.00 0.99 H new ATOM 0 HG22 THR A 59 14.240 7.090 -0.374 1.00 0.99 H new ATOM 0 HG23 THR A 59 12.696 6.445 0.233 1.00 0.99 H new ATOM 890 N ALA A 60 14.649 2.482 1.490 1.00 0.74 N ATOM 891 CA ALA A 60 15.287 1.355 2.171 1.00 0.91 C ATOM 892 C ALA A 60 15.678 0.249 1.198 1.00 0.96 C ATOM 893 O ALA A 60 16.823 -0.205 1.196 1.00 1.14 O ATOM 894 CB ALA A 60 14.373 0.811 3.259 1.00 1.09 C ATOM 0 H ALA A 60 13.682 2.646 1.772 1.00 0.74 H new ATOM 0 HA ALA A 60 16.205 1.723 2.629 1.00 0.91 H new ATOM 0 HB1 ALA A 60 14.860 -0.027 3.758 1.00 1.09 H new ATOM 0 HB2 ALA A 60 14.166 1.596 3.987 1.00 1.09 H new ATOM 0 HB3 ALA A 60 13.437 0.474 2.813 1.00 1.09 H new ATOM 900 N GLU A 61 14.721 -0.152 0.371 1.00 0.97 N ATOM 901 CA GLU A 61 14.910 -1.207 -0.620 1.00 1.21 C ATOM 902 C GLU A 61 15.248 -2.550 0.037 1.00 1.48 C ATOM 903 O GLU A 61 16.444 -2.830 0.261 1.00 2.04 O ATOM 904 CB GLU A 61 15.998 -0.805 -1.612 1.00 1.34 C ATOM 905 CG GLU A 61 15.694 0.484 -2.355 1.00 1.55 C ATOM 906 CD GLU A 61 16.710 0.791 -3.432 1.00 2.21 C ATOM 907 OE1 GLU A 61 17.798 1.304 -3.101 1.00 2.69 O ATOM 908 OE2 GLU A 61 16.429 0.511 -4.617 1.00 2.51 O ATOM 909 OXT GLU A 61 14.310 -3.325 0.317 1.00 1.82 O ATOM 0 H GLU A 61 13.783 0.249 0.368 1.00 0.97 H new ATOM 0 HA GLU A 61 13.969 -1.336 -1.155 1.00 1.21 H new ATOM 0 HB2 GLU A 61 16.942 -0.694 -1.078 1.00 1.34 H new ATOM 0 HB3 GLU A 61 16.134 -1.609 -2.336 1.00 1.34 H new ATOM 0 HG2 GLU A 61 14.704 0.414 -2.805 1.00 1.55 H new ATOM 0 HG3 GLU A 61 15.664 1.310 -1.644 1.00 1.55 H new