USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 201 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 13 SER OG : rot 180:sc= 0.599 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -3.06 K(o=-2.5,f=-8.1!) USER MOD Set 2.1: A 5 CYS SG : rot 162:sc= -0.556 USER MOD Set 2.2: A 8 CYS SG : rot -55:sc= -0.435 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -4.89! C(o=-7.6!,f=-7.8!) USER MOD Set 2.4: A 22 THR OG1 : rot -68:sc= 0.207 USER MOD Set 2.5: A 25 HIS : no HE2:sc= -1.93 X(o=-7.6,f=-7.7) USER MOD Single : A 4 GLN :FLIP amide:sc= -1.69 F(o=-3.9,f=-1.7) USER MOD Single : A 6 LYS NZ :NH3+ 166:sc= -0.0376 (180deg=-0.336) USER MOD Single : A 7 THR OG1 : rot -170:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.614 X(o=-0.61,f=-0.25) USER MOD Single : A 11 LYS NZ :NH3+ 148:sc= -5.52! (180deg=-6.2!) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0297 USER MOD Single : A 19 LYS NZ :NH3+ -107:sc= -2.52! (180deg=-5.45!) USER MOD Single : A 20 THR OG1 : rot 130:sc= 0.609 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -8.048 9.142 -1.667 1.00 0.00 N ATOM 26 CA PRO A 2 -7.563 7.816 -1.183 1.00 0.00 C ATOM 27 C PRO A 2 -7.097 6.897 -2.320 1.00 0.00 C ATOM 28 O PRO A 2 -7.363 7.130 -3.482 1.00 0.00 O ATOM 29 CB PRO A 2 -8.756 7.247 -0.405 1.00 0.00 C ATOM 30 CG PRO A 2 -9.508 8.522 0.052 1.00 0.00 C ATOM 31 CD PRO A 2 -9.440 9.405 -1.206 1.00 0.00 C ATOM 0 HA PRO A 2 -6.672 7.907 -0.561 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.381 6.611 -1.032 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.434 6.642 0.442 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.536 8.306 0.343 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.026 8.994 0.908 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.182 9.118 -1.951 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.607 10.458 -0.980 1.00 0.00 H new ATOM 39 N PHE A 3 -6.406 5.874 -1.900 1.00 0.00 N ATOM 40 CA PHE A 3 -5.848 4.839 -2.826 1.00 0.00 C ATOM 41 C PHE A 3 -6.363 3.469 -2.373 1.00 0.00 C ATOM 42 O PHE A 3 -6.838 3.338 -1.262 1.00 0.00 O ATOM 43 CB PHE A 3 -4.325 4.911 -2.738 1.00 0.00 C ATOM 44 CG PHE A 3 -3.813 6.177 -3.441 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.845 7.407 -2.803 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.312 6.100 -4.728 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.383 8.537 -3.446 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.850 7.231 -5.368 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.885 8.450 -4.727 1.00 0.00 C ATOM 0 H PHE A 3 -6.196 5.704 -0.916 1.00 0.00 H new ATOM 0 HA PHE A 3 -6.154 5.004 -3.859 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -4.013 4.915 -1.693 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.884 4.027 -3.199 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.233 7.481 -1.798 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.282 5.147 -5.236 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.412 9.492 -2.943 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.460 7.161 -6.373 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.523 9.335 -5.228 1.00 0.00 H new ATOM 59 N GLN A 4 -6.259 2.495 -3.242 1.00 0.00 N ATOM 60 CA GLN A 4 -6.728 1.111 -2.910 1.00 0.00 C ATOM 61 C GLN A 4 -5.727 0.083 -3.465 1.00 0.00 C ATOM 62 O GLN A 4 -5.265 0.237 -4.579 1.00 0.00 O ATOM 63 CB GLN A 4 -8.133 0.909 -3.541 1.00 0.00 C ATOM 64 CG GLN A 4 -8.749 -0.453 -3.147 1.00 0.00 C ATOM 65 CD GLN A 4 -9.043 -0.480 -1.644 1.00 0.00 C ATOM 66 OE1 GLN A 4 -8.380 -1.313 -0.894 1.00 0.00 O flip ATOM 67 NE2 GLN A 4 -9.871 0.249 -1.137 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.865 2.599 -4.177 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.793 0.974 -1.831 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.795 1.714 -3.220 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.057 0.973 -4.626 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.668 -0.622 -3.709 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.064 -1.260 -3.406 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.396 0.905 -1.716 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.042 0.205 -0.132 1.00 0.00 H new ATOM 76 N CYS A 5 -5.418 -0.932 -2.692 1.00 0.00 N ATOM 77 CA CYS A 5 -4.463 -1.978 -3.162 1.00 0.00 C ATOM 78 C CYS A 5 -5.293 -2.966 -3.977 1.00 0.00 C ATOM 79 O CYS A 5 -6.433 -3.236 -3.653 1.00 0.00 O ATOM 80 CB CYS A 5 -3.835 -2.648 -1.941 1.00 0.00 C ATOM 81 SG CYS A 5 -2.704 -4.022 -2.262 1.00 0.00 S ATOM 0 H CYS A 5 -5.789 -1.078 -1.753 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.653 -1.575 -3.770 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.296 -1.888 -1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.639 -3.011 -1.301 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.973 -4.237 -1.209 1.00 0.00 H new ATOM 86 N LYS A 6 -4.673 -3.471 -5.011 1.00 0.00 N ATOM 87 CA LYS A 6 -5.342 -4.448 -5.924 1.00 0.00 C ATOM 88 C LYS A 6 -4.776 -5.848 -5.658 1.00 0.00 C ATOM 89 O LYS A 6 -4.671 -6.667 -6.552 1.00 0.00 O ATOM 90 CB LYS A 6 -5.062 -3.983 -7.373 1.00 0.00 C ATOM 91 CG LYS A 6 -5.549 -2.518 -7.567 1.00 0.00 C ATOM 92 CD LYS A 6 -5.027 -1.932 -8.906 1.00 0.00 C ATOM 93 CE LYS A 6 -5.573 -2.704 -10.121 1.00 0.00 C ATOM 94 NZ LYS A 6 -7.063 -2.658 -10.130 1.00 0.00 N ATOM 0 H LYS A 6 -3.712 -3.244 -5.267 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.419 -4.492 -5.760 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.995 -4.051 -7.585 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.570 -4.640 -8.079 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.638 -2.488 -7.553 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.202 -1.903 -6.737 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.317 -0.884 -8.981 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.937 -1.963 -8.916 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.183 -2.271 -11.042 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.234 -3.739 -10.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.414 -2.967 -11.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.434 -3.289 -9.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.381 -1.685 -9.946 1.00 0.00 H new ATOM 108 N THR A 7 -4.429 -6.062 -4.413 1.00 0.00 N ATOM 109 CA THR A 7 -3.858 -7.369 -3.977 1.00 0.00 C ATOM 110 C THR A 7 -4.498 -7.844 -2.668 1.00 0.00 C ATOM 111 O THR A 7 -4.749 -9.026 -2.533 1.00 0.00 O ATOM 112 CB THR A 7 -2.333 -7.205 -3.812 1.00 0.00 C ATOM 113 OG1 THR A 7 -1.890 -6.835 -5.109 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.643 -8.563 -3.572 1.00 0.00 C ATOM 0 H THR A 7 -4.520 -5.371 -3.668 1.00 0.00 H new ATOM 0 HA THR A 7 -4.070 -8.127 -4.731 1.00 0.00 H new ATOM 0 HB THR A 7 -2.116 -6.518 -2.994 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.911 -6.861 -5.140 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.569 -8.411 -3.460 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.041 -9.018 -2.665 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.830 -9.221 -4.421 1.00 0.00 H new ATOM 122 N CYS A 8 -4.744 -6.937 -1.746 1.00 0.00 N ATOM 123 CA CYS A 8 -5.367 -7.357 -0.442 1.00 0.00 C ATOM 124 C CYS A 8 -6.691 -6.638 -0.259 1.00 0.00 C ATOM 125 O CYS A 8 -7.673 -7.247 0.116 1.00 0.00 O ATOM 126 CB CYS A 8 -4.422 -7.015 0.722 1.00 0.00 C ATOM 127 SG CYS A 8 -4.017 -5.276 1.016 1.00 0.00 S ATOM 0 H CYS A 8 -4.545 -5.941 -1.836 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.539 -8.433 -0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.863 -7.413 1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.487 -7.551 0.560 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.528 -4.755 -0.070 1.00 0.00 H new ATOM 132 N GLN A 9 -6.615 -5.360 -0.534 1.00 0.00 N ATOM 133 CA GLN A 9 -7.726 -4.357 -0.464 1.00 0.00 C ATOM 134 C GLN A 9 -7.588 -3.492 0.791 1.00 0.00 C ATOM 135 O GLN A 9 -8.429 -3.458 1.669 1.00 0.00 O ATOM 136 CB GLN A 9 -9.151 -5.033 -0.460 1.00 0.00 C ATOM 137 CG GLN A 9 -9.403 -5.773 -1.800 1.00 0.00 C ATOM 138 CD GLN A 9 -9.340 -4.785 -2.978 1.00 0.00 C ATOM 139 OE1 GLN A 9 -10.044 -3.794 -3.020 1.00 0.00 O ATOM 140 NE2 GLN A 9 -8.511 -5.020 -3.958 1.00 0.00 N ATOM 0 H GLN A 9 -5.737 -4.935 -0.834 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.643 -3.742 -1.360 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.225 -5.736 0.370 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -9.919 -4.275 -0.306 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.659 -6.558 -1.935 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.378 -6.259 -1.777 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.915 -5.848 -3.935 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.459 -4.376 -4.747 1.00 0.00 H new ATOM 149 N ARG A 10 -6.476 -2.807 0.804 1.00 0.00 N ATOM 150 CA ARG A 10 -6.112 -1.879 1.914 1.00 0.00 C ATOM 151 C ARG A 10 -6.097 -0.508 1.235 1.00 0.00 C ATOM 152 O ARG A 10 -5.965 -0.454 0.030 1.00 0.00 O ATOM 153 CB ARG A 10 -4.721 -2.274 2.455 1.00 0.00 C ATOM 154 CG ARG A 10 -4.273 -1.267 3.533 1.00 0.00 C ATOM 155 CD ARG A 10 -2.998 -1.778 4.214 1.00 0.00 C ATOM 156 NE ARG A 10 -2.510 -0.698 5.127 1.00 0.00 N ATOM 157 CZ ARG A 10 -2.476 -0.866 6.423 1.00 0.00 C ATOM 158 NH1 ARG A 10 -2.036 -1.991 6.922 1.00 0.00 N ATOM 159 NH2 ARG A 10 -2.885 0.113 7.186 1.00 0.00 N ATOM 0 H ARG A 10 -5.779 -2.855 0.061 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.791 -1.898 2.767 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.757 -3.279 2.876 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.997 -2.295 1.641 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.091 -0.292 3.081 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.064 -1.133 4.271 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.202 -2.690 4.775 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.239 -2.024 3.471 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.197 0.188 4.730 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.720 -2.736 6.301 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.009 -2.124 7.933 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.220 0.981 6.767 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.870 0.009 8.201 1.00 0.00 H new ATOM 173 N LYS A 11 -6.227 0.554 1.987 1.00 0.00 N ATOM 174 CA LYS A 11 -6.221 1.907 1.348 1.00 0.00 C ATOM 175 C LYS A 11 -4.982 2.678 1.786 1.00 0.00 C ATOM 176 O LYS A 11 -4.339 2.319 2.753 1.00 0.00 O ATOM 177 CB LYS A 11 -7.458 2.754 1.767 1.00 0.00 C ATOM 178 CG LYS A 11 -8.821 2.068 1.495 1.00 0.00 C ATOM 179 CD LYS A 11 -9.148 0.868 2.437 1.00 0.00 C ATOM 180 CE LYS A 11 -9.172 1.278 3.935 1.00 0.00 C ATOM 181 NZ LYS A 11 -7.798 1.508 4.470 1.00 0.00 N ATOM 0 H LYS A 11 -6.336 0.547 3.001 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.237 1.747 0.270 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.385 2.982 2.830 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.430 3.705 1.235 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.612 2.812 1.590 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.836 1.717 0.463 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.116 0.448 2.163 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.407 0.082 2.290 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.765 2.185 4.054 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.663 0.498 4.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.829 2.247 5.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.435 0.626 4.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.171 1.812 3.698 1.00 0.00 H new ATOM 195 N PHE A 12 -4.695 3.722 1.049 1.00 0.00 N ATOM 196 CA PHE A 12 -3.507 4.573 1.355 1.00 0.00 C ATOM 197 C PHE A 12 -3.836 6.046 1.160 1.00 0.00 C ATOM 198 O PHE A 12 -4.945 6.402 0.804 1.00 0.00 O ATOM 199 CB PHE A 12 -2.353 4.103 0.436 1.00 0.00 C ATOM 200 CG PHE A 12 -2.060 2.660 0.845 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.254 2.396 1.935 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.624 1.609 0.147 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.018 1.099 2.322 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.388 0.315 0.531 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.588 0.063 1.619 1.00 0.00 C ATOM 0 H PHE A 12 -5.239 4.023 0.241 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.207 4.467 2.398 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.640 4.162 -0.614 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.472 4.732 0.561 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.808 3.212 2.485 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.255 1.809 -0.707 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.388 0.894 3.175 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.829 -0.503 -0.019 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.405 -0.957 1.925 1.00 0.00 H new ATOM 215 N SER A 13 -2.831 6.843 1.401 1.00 0.00 N ATOM 216 CA SER A 13 -2.941 8.324 1.275 1.00 0.00 C ATOM 217 C SER A 13 -2.252 8.808 -0.005 1.00 0.00 C ATOM 218 O SER A 13 -2.734 9.726 -0.640 1.00 0.00 O ATOM 219 CB SER A 13 -2.292 8.958 2.516 1.00 0.00 C ATOM 220 OG SER A 13 -0.989 8.397 2.593 1.00 0.00 O ATOM 0 H SER A 13 -1.909 6.517 1.689 1.00 0.00 H new ATOM 0 HA SER A 13 -3.989 8.618 1.213 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.247 10.043 2.424 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.867 8.738 3.415 1.00 0.00 H new ATOM 0 HG SER A 13 -0.519 8.766 3.370 1.00 0.00 H new ATOM 226 N ARG A 14 -1.150 8.181 -0.338 1.00 0.00 N ATOM 227 CA ARG A 14 -0.381 8.558 -1.568 1.00 0.00 C ATOM 228 C ARG A 14 -0.346 7.387 -2.563 1.00 0.00 C ATOM 229 O ARG A 14 -0.998 6.376 -2.383 1.00 0.00 O ATOM 230 CB ARG A 14 1.071 8.911 -1.210 1.00 0.00 C ATOM 231 CG ARG A 14 1.154 9.978 -0.114 1.00 0.00 C ATOM 232 CD ARG A 14 2.659 10.352 0.065 1.00 0.00 C ATOM 233 NE ARG A 14 3.118 11.416 -0.894 1.00 0.00 N ATOM 234 CZ ARG A 14 2.328 11.968 -1.780 1.00 0.00 C ATOM 235 NH1 ARG A 14 2.184 11.393 -2.941 1.00 0.00 N ATOM 236 NH2 ARG A 14 1.710 13.074 -1.475 1.00 0.00 N ATOM 0 H ARG A 14 -0.744 7.413 0.197 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.880 9.418 -2.014 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.591 8.012 -0.879 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.587 9.268 -2.102 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.571 10.857 -0.390 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.739 9.600 0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.823 10.696 1.086 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.269 9.459 -0.073 1.00 0.00 H new ATOM 0 HE ARG A 14 4.090 11.722 -0.852 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.683 10.527 -3.147 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.573 11.809 -3.644 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.845 13.497 -0.557 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.091 13.516 -2.154 1.00 0.00 H new ATOM 250 N SER A 15 0.441 7.593 -3.586 1.00 0.00 N ATOM 251 CA SER A 15 0.628 6.589 -4.674 1.00 0.00 C ATOM 252 C SER A 15 1.920 5.825 -4.334 1.00 0.00 C ATOM 253 O SER A 15 2.036 4.645 -4.599 1.00 0.00 O ATOM 254 CB SER A 15 0.747 7.338 -6.016 1.00 0.00 C ATOM 255 OG SER A 15 1.880 8.189 -5.888 1.00 0.00 O ATOM 0 H SER A 15 0.981 8.448 -3.716 1.00 0.00 H new ATOM 0 HA SER A 15 -0.205 5.892 -4.758 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.874 6.640 -6.843 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.154 7.916 -6.222 1.00 0.00 H new ATOM 0 HG SER A 15 2.006 8.693 -6.719 1.00 0.00 H new ATOM 261 N ASP A 16 2.844 6.543 -3.738 1.00 0.00 N ATOM 262 CA ASP A 16 4.166 5.966 -3.329 1.00 0.00 C ATOM 263 C ASP A 16 4.013 5.339 -1.926 1.00 0.00 C ATOM 264 O ASP A 16 4.977 4.967 -1.288 1.00 0.00 O ATOM 265 CB ASP A 16 5.233 7.091 -3.296 1.00 0.00 C ATOM 266 CG ASP A 16 4.783 8.243 -2.375 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.923 8.987 -2.812 1.00 0.00 O ATOM 268 OD2 ASP A 16 5.322 8.317 -1.284 1.00 0.00 O ATOM 0 H ASP A 16 2.733 7.532 -3.512 1.00 0.00 H new ATOM 0 HA ASP A 16 4.483 5.203 -4.040 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.183 6.688 -2.945 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.401 7.469 -4.304 1.00 0.00 H new ATOM 273 N HIS A 17 2.771 5.255 -1.517 1.00 0.00 N ATOM 274 CA HIS A 17 2.359 4.678 -0.204 1.00 0.00 C ATOM 275 C HIS A 17 1.520 3.430 -0.538 1.00 0.00 C ATOM 276 O HIS A 17 1.316 2.568 0.295 1.00 0.00 O ATOM 277 CB HIS A 17 1.485 5.678 0.592 1.00 0.00 C ATOM 278 CG HIS A 17 2.317 6.791 1.255 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.821 7.678 2.052 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.665 7.116 1.204 1.00 0.00 C ATOM 281 CE1 HIS A 17 2.751 8.474 2.464 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.917 8.162 1.962 1.00 0.00 N ATOM 0 H HIS A 17 1.984 5.584 -2.076 1.00 0.00 H new ATOM 0 HA HIS A 17 3.232 4.445 0.406 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.751 6.127 -0.077 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.929 5.139 1.359 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.838 7.741 2.317 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.404 6.585 0.623 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.585 9.298 3.142 1.00 0.00 H new ATOM 290 N LEU A 18 1.066 3.394 -1.768 1.00 0.00 N ATOM 291 CA LEU A 18 0.234 2.273 -2.291 1.00 0.00 C ATOM 292 C LEU A 18 1.162 1.255 -2.962 1.00 0.00 C ATOM 293 O LEU A 18 1.168 0.103 -2.582 1.00 0.00 O ATOM 294 CB LEU A 18 -0.769 2.850 -3.307 1.00 0.00 C ATOM 295 CG LEU A 18 -1.514 1.710 -4.062 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.455 0.959 -3.134 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.292 2.304 -5.255 1.00 0.00 C ATOM 0 H LEU A 18 1.248 4.127 -2.454 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.315 1.777 -1.490 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.491 3.483 -2.791 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.244 3.483 -4.023 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.776 0.997 -4.431 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.961 0.169 -3.690 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.885 0.519 -2.316 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.195 1.649 -2.730 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.813 1.506 -5.783 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.017 3.032 -4.890 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.596 2.795 -5.935 1.00 0.00 H new ATOM 309 N LYS A 19 1.916 1.696 -3.939 1.00 0.00 N ATOM 310 CA LYS A 19 2.860 0.786 -4.663 1.00 0.00 C ATOM 311 C LYS A 19 3.756 0.080 -3.637 1.00 0.00 C ATOM 312 O LYS A 19 3.711 -1.126 -3.491 1.00 0.00 O ATOM 313 CB LYS A 19 3.671 1.656 -5.624 1.00 0.00 C ATOM 314 CG LYS A 19 4.746 0.838 -6.374 1.00 0.00 C ATOM 315 CD LYS A 19 5.665 1.769 -7.215 1.00 0.00 C ATOM 316 CE LYS A 19 4.867 2.591 -8.261 1.00 0.00 C ATOM 317 NZ LYS A 19 4.095 3.692 -7.610 1.00 0.00 N ATOM 0 H LYS A 19 1.918 2.661 -4.270 1.00 0.00 H new ATOM 0 HA LYS A 19 2.338 0.014 -5.228 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.000 2.122 -6.346 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.150 2.462 -5.068 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.347 0.277 -5.658 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.265 0.109 -7.026 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.197 2.449 -6.550 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.418 1.169 -7.725 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.553 3.010 -8.997 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.184 1.934 -8.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.083 3.453 -7.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.423 3.814 -6.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.241 4.577 -8.137 1.00 0.00 H new ATOM 331 N THR A 20 4.540 0.888 -2.969 1.00 0.00 N ATOM 332 CA THR A 20 5.490 0.411 -1.916 1.00 0.00 C ATOM 333 C THR A 20 4.869 -0.706 -1.073 1.00 0.00 C ATOM 334 O THR A 20 5.501 -1.704 -0.776 1.00 0.00 O ATOM 335 CB THR A 20 5.870 1.626 -1.037 1.00 0.00 C ATOM 336 OG1 THR A 20 6.479 2.534 -1.948 1.00 0.00 O ATOM 337 CG2 THR A 20 6.972 1.276 -0.019 1.00 0.00 C ATOM 0 H THR A 20 4.561 1.897 -3.116 1.00 0.00 H new ATOM 0 HA THR A 20 6.382 -0.009 -2.382 1.00 0.00 H new ATOM 0 HB THR A 20 4.993 1.992 -0.502 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.072 3.420 -1.848 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.209 2.157 0.578 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.622 0.477 0.635 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.865 0.946 -0.549 1.00 0.00 H new ATOM 345 N HIS A 21 3.630 -0.476 -0.727 1.00 0.00 N ATOM 346 CA HIS A 21 2.871 -1.456 0.092 1.00 0.00 C ATOM 347 C HIS A 21 2.544 -2.743 -0.689 1.00 0.00 C ATOM 348 O HIS A 21 2.926 -3.816 -0.282 1.00 0.00 O ATOM 349 CB HIS A 21 1.544 -0.796 0.578 1.00 0.00 C ATOM 350 CG HIS A 21 0.566 -1.924 0.930 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.434 -2.511 2.075 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.341 -2.561 0.102 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.469 -3.438 1.982 1.00 0.00 C ATOM 354 NE2 HIS A 21 -0.966 -3.497 0.771 1.00 0.00 N ATOM 0 H HIS A 21 3.108 0.362 -0.983 1.00 0.00 H new ATOM 0 HA HIS A 21 3.497 -1.737 0.939 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.727 -0.163 1.446 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.127 -0.157 -0.200 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.958 -2.281 2.919 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.508 -2.322 -0.938 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.772 -4.078 2.797 1.00 0.00 H new ATOM 362 N THR A 22 1.846 -2.590 -1.786 1.00 0.00 N ATOM 363 CA THR A 22 1.436 -3.748 -2.642 1.00 0.00 C ATOM 364 C THR A 22 2.608 -4.688 -2.855 1.00 0.00 C ATOM 365 O THR A 22 2.472 -5.897 -2.830 1.00 0.00 O ATOM 366 CB THR A 22 0.950 -3.257 -4.000 1.00 0.00 C ATOM 367 OG1 THR A 22 0.003 -2.235 -3.718 1.00 0.00 O ATOM 368 CG2 THR A 22 0.122 -4.342 -4.712 1.00 0.00 C ATOM 0 H THR A 22 1.534 -1.684 -2.135 1.00 0.00 H new ATOM 0 HA THR A 22 0.630 -4.276 -2.132 1.00 0.00 H new ATOM 0 HB THR A 22 1.806 -2.959 -4.606 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.794 -2.632 -3.309 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.214 -3.968 -5.679 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.737 -5.230 -4.860 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.744 -4.598 -4.102 1.00 0.00 H new ATOM 376 N ARG A 23 3.741 -4.066 -3.054 1.00 0.00 N ATOM 377 CA ARG A 23 4.986 -4.837 -3.284 1.00 0.00 C ATOM 378 C ARG A 23 5.662 -5.253 -1.952 1.00 0.00 C ATOM 379 O ARG A 23 6.826 -5.030 -1.685 1.00 0.00 O ATOM 380 CB ARG A 23 5.883 -3.941 -4.163 1.00 0.00 C ATOM 381 CG ARG A 23 7.154 -4.704 -4.597 1.00 0.00 C ATOM 382 CD ARG A 23 7.895 -3.905 -5.665 1.00 0.00 C ATOM 383 NE ARG A 23 8.170 -2.528 -5.146 1.00 0.00 N ATOM 384 CZ ARG A 23 9.396 -2.103 -4.996 1.00 0.00 C ATOM 385 NH1 ARG A 23 10.224 -2.805 -4.270 1.00 0.00 N ATOM 386 NH2 ARG A 23 9.748 -0.989 -5.576 1.00 0.00 N ATOM 0 H ARG A 23 3.852 -3.052 -3.066 1.00 0.00 H new ATOM 0 HA ARG A 23 4.785 -5.782 -3.788 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.329 -3.615 -5.044 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.162 -3.043 -3.611 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.803 -4.868 -3.737 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.885 -5.686 -4.985 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.830 -4.402 -5.925 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.298 -3.851 -6.576 1.00 0.00 H new ATOM 0 HE ARG A 23 7.391 -1.915 -4.907 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.910 -3.670 -3.831 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.185 -2.488 -4.142 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.071 -0.468 -6.133 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.700 -0.639 -5.472 1.00 0.00 H new ATOM 400 N THR A 24 4.821 -5.861 -1.162 1.00 0.00 N ATOM 401 CA THR A 24 5.154 -6.402 0.195 1.00 0.00 C ATOM 402 C THR A 24 4.471 -7.784 0.264 1.00 0.00 C ATOM 403 O THR A 24 4.825 -8.624 1.068 1.00 0.00 O ATOM 404 CB THR A 24 4.597 -5.467 1.327 1.00 0.00 C ATOM 405 OG1 THR A 24 5.302 -5.884 2.491 1.00 0.00 O ATOM 406 CG2 THR A 24 3.125 -5.766 1.749 1.00 0.00 C ATOM 0 H THR A 24 3.847 -6.016 -1.421 1.00 0.00 H new ATOM 0 HA THR A 24 6.232 -6.466 0.343 1.00 0.00 H new ATOM 0 HB THR A 24 4.686 -4.439 0.977 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.015 -5.346 3.258 1.00 0.00 H new ATOM 0 HG21 THR A 24 2.824 -5.073 2.535 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.468 -5.646 0.888 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.053 -6.788 2.120 1.00 0.00 H new ATOM 414 N HIS A 25 3.500 -7.950 -0.607 1.00 0.00 N ATOM 415 CA HIS A 25 2.701 -9.201 -0.720 1.00 0.00 C ATOM 416 C HIS A 25 3.606 -10.263 -1.320 1.00 0.00 C ATOM 417 O HIS A 25 3.574 -11.415 -0.932 1.00 0.00 O ATOM 418 CB HIS A 25 1.495 -8.932 -1.637 1.00 0.00 C ATOM 419 CG HIS A 25 0.478 -8.017 -0.947 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.066 -8.292 0.193 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.084 -6.797 -1.316 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.891 -7.355 0.525 1.00 0.00 C ATOM 423 NE2 HIS A 25 -0.934 -6.412 -0.380 1.00 0.00 N ATOM 0 H HIS A 25 3.222 -7.229 -1.273 1.00 0.00 H new ATOM 0 HA HIS A 25 2.332 -9.536 0.249 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.834 -8.471 -2.565 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.019 -9.875 -1.905 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.128 -9.125 0.748 1.00 0.00 H new ATOM 0 HD2 HIS A 25 0.139 -6.253 -2.222 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.472 -7.351 1.435 1.00 0.00 H new