USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 174 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 34 CYS SG : rot 169:sc= 0.446 USER MOD Set 1.2: A 37 CYS SG : rot -161:sc= -0.638 USER MOD Set 1.3: A 50 HIS : no HE2:sc= -0.0603 K(o=-1.7,f=-19!) USER MOD Set 1.4: A 54 HIS : no HD1:sc= -1.45 K(o=-1.7,f=-8.6!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -11:sc= 0.0465 USER MOD Single : A 39 LYS NZ :NH3+ -134:sc= 0.471 (180deg=-0.103) USER MOD Single : A 42 SER OG : rot 180:sc= 0.00142 USER MOD Single : A 47 CYS SG : rot -140:sc= -0.761 USER MOD Single : A 48 LYS NZ :NH3+ 161:sc= -0.0675 (180deg=-0.383) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -26:sc= 1.17 USER MOD Single : A 55 SER OG : rot 180:sc= 0.0351 USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 32 -8.424 1.956 -2.415 1.00 0.64 N ATOM 38 CA PHE A 32 -7.052 1.476 -2.401 1.00 0.51 C ATOM 39 C PHE A 32 -6.959 0.128 -1.709 1.00 0.49 C ATOM 40 O PHE A 32 -6.615 0.037 -0.532 1.00 0.67 O ATOM 41 CB PHE A 32 -6.135 2.495 -1.722 1.00 0.47 C ATOM 42 CG PHE A 32 -6.049 3.796 -2.463 1.00 0.76 C ATOM 43 CD1 PHE A 32 -5.117 3.969 -3.474 1.00 0.89 C ATOM 44 CD2 PHE A 32 -6.909 4.838 -2.161 1.00 1.21 C ATOM 45 CE1 PHE A 32 -5.044 5.159 -4.169 1.00 1.27 C ATOM 46 CE2 PHE A 32 -6.839 6.032 -2.853 1.00 1.69 C ATOM 47 CZ PHE A 32 -5.906 6.191 -3.860 1.00 1.68 C ATOM 0 HA PHE A 32 -6.724 1.350 -3.433 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.497 2.683 -0.711 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -5.136 2.070 -1.629 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -4.441 3.164 -3.721 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -7.642 4.716 -1.377 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -4.313 5.282 -4.954 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -7.512 6.840 -2.607 1.00 1.69 H new ATOM 0 HZ PHE A 32 -5.852 7.122 -4.405 1.00 1.68 H new ATOM 57 N SER A 33 -7.283 -0.914 -2.449 1.00 0.69 N ATOM 58 CA SER A 33 -7.231 -2.266 -1.931 1.00 0.73 C ATOM 59 C SER A 33 -5.962 -2.959 -2.412 1.00 0.80 C ATOM 60 O SER A 33 -5.885 -3.438 -3.544 1.00 1.06 O ATOM 61 CB SER A 33 -8.477 -3.043 -2.376 1.00 0.83 C ATOM 62 OG SER A 33 -8.422 -4.403 -1.975 1.00 1.39 O ATOM 0 H SER A 33 -7.588 -0.848 -3.420 1.00 0.69 H new ATOM 0 HA SER A 33 -7.214 -2.234 -0.842 1.00 0.73 H new ATOM 0 HB2 SER A 33 -9.367 -2.575 -1.954 1.00 0.83 H new ATOM 0 HB3 SER A 33 -8.572 -2.988 -3.460 1.00 0.83 H new ATOM 0 HG SER A 33 -9.233 -4.865 -2.274 1.00 1.39 H new ATOM 68 N CYS A 34 -4.961 -2.990 -1.551 1.00 0.68 N ATOM 69 CA CYS A 34 -3.721 -3.687 -1.844 1.00 0.74 C ATOM 70 C CYS A 34 -3.922 -5.177 -1.628 1.00 0.63 C ATOM 71 O CYS A 34 -4.027 -5.635 -0.492 1.00 0.67 O ATOM 72 CB CYS A 34 -2.619 -3.168 -0.933 1.00 0.78 C ATOM 73 SG CYS A 34 -1.021 -3.991 -1.102 1.00 0.93 S ATOM 0 H CYS A 34 -4.983 -2.537 -0.637 1.00 0.68 H new ATOM 0 HA CYS A 34 -3.433 -3.511 -2.881 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -2.483 -2.104 -1.126 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.950 -3.264 0.101 1.00 0.78 H new ATOM 0 HG CYS A 34 -0.114 -3.312 -0.464 1.00 0.93 H new ATOM 78 N ARG A 35 -3.977 -5.929 -2.713 1.00 0.74 N ATOM 79 CA ARG A 35 -4.262 -7.353 -2.636 1.00 0.80 C ATOM 80 C ARG A 35 -3.080 -8.116 -2.051 1.00 0.65 C ATOM 81 O ARG A 35 -3.262 -9.111 -1.348 1.00 0.74 O ATOM 82 CB ARG A 35 -4.607 -7.908 -4.018 1.00 1.19 C ATOM 83 CG ARG A 35 -5.746 -7.172 -4.707 1.00 1.95 C ATOM 84 CD ARG A 35 -6.353 -8.006 -5.823 1.00 2.45 C ATOM 85 NE ARG A 35 -7.042 -9.188 -5.299 1.00 3.17 N ATOM 86 CZ ARG A 35 -8.015 -9.835 -5.939 1.00 3.95 C ATOM 87 NH1 ARG A 35 -8.368 -9.474 -7.167 1.00 4.08 N ATOM 88 NH2 ARG A 35 -8.615 -10.864 -5.361 1.00 4.92 N ATOM 0 H ARG A 35 -3.828 -5.578 -3.659 1.00 0.74 H new ATOM 0 HA ARG A 35 -5.120 -7.486 -1.977 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -3.720 -7.860 -4.650 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -4.873 -8.961 -3.921 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -6.516 -6.925 -3.976 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -5.379 -6.230 -5.114 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -7.055 -7.397 -6.392 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -5.569 -8.317 -6.513 1.00 2.45 H new ATOM 0 HE ARG A 35 -6.758 -9.539 -4.384 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -7.893 -8.697 -7.626 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -9.114 -9.974 -7.651 1.00 4.08 H new ATOM 0 HH21 ARG A 35 -8.332 -11.160 -4.427 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -9.360 -11.360 -5.850 1.00 4.92 H new ATOM 102 N GLU A 36 -1.877 -7.619 -2.319 1.00 0.65 N ATOM 103 CA GLU A 36 -0.657 -8.265 -1.925 1.00 0.71 C ATOM 104 C GLU A 36 -0.588 -8.486 -0.413 1.00 0.60 C ATOM 105 O GLU A 36 -0.314 -9.593 0.043 1.00 0.70 O ATOM 106 CB GLU A 36 0.481 -7.389 -2.401 1.00 0.98 C ATOM 107 CG GLU A 36 1.832 -7.985 -2.179 1.00 0.90 C ATOM 108 CD GLU A 36 2.004 -9.317 -2.877 1.00 1.75 C ATOM 109 OE1 GLU A 36 2.005 -9.346 -4.124 1.00 2.03 O ATOM 110 OE2 GLU A 36 2.136 -10.344 -2.181 1.00 2.64 O ATOM 0 H GLU A 36 -1.734 -6.744 -2.823 1.00 0.65 H new ATOM 0 HA GLU A 36 -0.598 -9.257 -2.373 1.00 0.71 H new ATOM 0 HB2 GLU A 36 0.353 -7.188 -3.465 1.00 0.98 H new ATOM 0 HB3 GLU A 36 0.428 -6.429 -1.887 1.00 0.98 H new ATOM 0 HG2 GLU A 36 2.594 -7.292 -2.535 1.00 0.90 H new ATOM 0 HG3 GLU A 36 1.996 -8.116 -1.109 1.00 0.90 H new ATOM 117 N CYS A 37 -0.844 -7.439 0.365 1.00 0.52 N ATOM 118 CA CYS A 37 -0.824 -7.575 1.817 1.00 0.55 C ATOM 119 C CYS A 37 -2.248 -7.664 2.353 1.00 0.43 C ATOM 120 O CYS A 37 -2.472 -7.841 3.551 1.00 0.52 O ATOM 121 CB CYS A 37 -0.079 -6.411 2.469 1.00 0.69 C ATOM 122 SG CYS A 37 -0.932 -4.824 2.386 1.00 0.89 S ATOM 0 H CYS A 37 -1.064 -6.504 0.023 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.293 -8.493 2.067 1.00 0.55 H new ATOM 0 HB2 CYS A 37 0.103 -6.655 3.516 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.896 -6.309 1.992 1.00 0.69 H new ATOM 0 HG CYS A 37 -0.081 -3.863 2.588 1.00 0.89 H new ATOM 127 N SER A 38 -3.199 -7.515 1.435 1.00 0.37 N ATOM 128 CA SER A 38 -4.627 -7.627 1.727 1.00 0.40 C ATOM 129 C SER A 38 -5.119 -6.488 2.619 1.00 0.32 C ATOM 130 O SER A 38 -6.216 -6.549 3.179 1.00 0.45 O ATOM 131 CB SER A 38 -4.932 -8.985 2.356 1.00 0.59 C ATOM 132 OG SER A 38 -4.490 -10.038 1.512 1.00 1.35 O ATOM 0 H SER A 38 -2.999 -7.311 0.456 1.00 0.37 H new ATOM 0 HA SER A 38 -5.167 -7.547 0.783 1.00 0.40 H new ATOM 0 HB2 SER A 38 -4.442 -9.060 3.327 1.00 0.59 H new ATOM 0 HB3 SER A 38 -6.004 -9.078 2.531 1.00 0.59 H new ATOM 0 HG SER A 38 -4.244 -9.674 0.636 1.00 1.35 H new ATOM 138 N LYS A 39 -4.316 -5.439 2.727 1.00 0.24 N ATOM 139 CA LYS A 39 -4.688 -4.276 3.514 1.00 0.30 C ATOM 140 C LYS A 39 -5.187 -3.170 2.596 1.00 0.34 C ATOM 141 O LYS A 39 -4.462 -2.713 1.710 1.00 0.62 O ATOM 142 CB LYS A 39 -3.499 -3.769 4.335 1.00 0.43 C ATOM 143 CG LYS A 39 -3.856 -2.640 5.288 1.00 1.14 C ATOM 144 CD LYS A 39 -4.759 -3.127 6.411 1.00 1.45 C ATOM 145 CE LYS A 39 -5.235 -1.978 7.284 1.00 2.19 C ATOM 146 NZ LYS A 39 -6.216 -1.111 6.579 1.00 2.95 N ATOM 0 H LYS A 39 -3.402 -5.371 2.279 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.483 -4.566 4.201 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -3.083 -4.598 4.907 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -2.718 -3.427 3.656 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -2.945 -2.216 5.710 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -4.355 -1.842 4.738 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -5.620 -3.644 5.988 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -4.221 -3.851 7.023 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -5.690 -2.376 8.191 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -4.379 -1.379 7.593 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -5.966 -0.112 6.727 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -6.200 -1.325 5.561 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -7.169 -1.288 6.955 1.00 2.95 H new ATOM 160 N ALA A 40 -6.428 -2.761 2.791 1.00 0.27 N ATOM 161 CA ALA A 40 -6.991 -1.663 2.027 1.00 0.30 C ATOM 162 C ALA A 40 -6.913 -0.370 2.821 1.00 0.27 C ATOM 163 O ALA A 40 -7.006 -0.380 4.050 1.00 0.46 O ATOM 164 CB ALA A 40 -8.430 -1.965 1.639 1.00 0.44 C ATOM 0 H ALA A 40 -7.065 -3.173 3.472 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.408 -1.543 1.114 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.835 -1.130 1.067 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.461 -2.870 1.032 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -9.027 -2.111 2.539 1.00 0.44 H new ATOM 170 N PHE A 41 -6.723 0.734 2.122 1.00 0.21 N ATOM 171 CA PHE A 41 -6.674 2.042 2.753 1.00 0.22 C ATOM 172 C PHE A 41 -7.633 3.002 2.065 1.00 0.26 C ATOM 173 O PHE A 41 -7.982 2.820 0.898 1.00 0.40 O ATOM 174 CB PHE A 41 -5.254 2.622 2.719 1.00 0.31 C ATOM 175 CG PHE A 41 -4.288 1.937 3.648 1.00 0.52 C ATOM 176 CD1 PHE A 41 -4.405 2.069 5.023 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.262 1.156 3.142 1.00 0.69 C ATOM 178 CE1 PHE A 41 -3.518 1.436 5.873 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.372 0.523 3.987 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.505 0.683 5.376 1.00 0.96 C ATOM 0 H PHE A 41 -6.599 0.751 1.110 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.973 1.917 3.794 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -4.871 2.557 1.701 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.299 3.681 2.975 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -5.199 2.674 5.435 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.157 1.041 2.073 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -3.632 1.542 6.942 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -1.580 -0.090 3.583 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.803 0.208 6.046 1.00 0.96 H new ATOM 190 N SER A 42 -8.065 4.010 2.801 1.00 0.32 N ATOM 191 CA SER A 42 -8.922 5.047 2.253 1.00 0.42 C ATOM 192 C SER A 42 -8.133 6.337 2.063 1.00 0.33 C ATOM 193 O SER A 42 -8.641 7.318 1.522 1.00 0.43 O ATOM 194 CB SER A 42 -10.136 5.273 3.161 1.00 0.62 C ATOM 195 OG SER A 42 -9.773 5.233 4.535 1.00 1.65 O ATOM 0 H SER A 42 -7.835 4.133 3.787 1.00 0.32 H new ATOM 0 HA SER A 42 -9.286 4.724 1.278 1.00 0.42 H new ATOM 0 HB2 SER A 42 -10.589 6.237 2.931 1.00 0.62 H new ATOM 0 HB3 SER A 42 -10.889 4.511 2.960 1.00 0.62 H new ATOM 0 HG SER A 42 -10.568 5.382 5.088 1.00 1.65 H new ATOM 201 N ASP A 43 -6.881 6.319 2.503 1.00 0.22 N ATOM 202 CA ASP A 43 -5.998 7.457 2.329 1.00 0.20 C ATOM 203 C ASP A 43 -4.975 7.138 1.251 1.00 0.16 C ATOM 204 O ASP A 43 -4.170 6.213 1.395 1.00 0.16 O ATOM 205 CB ASP A 43 -5.287 7.812 3.637 1.00 0.26 C ATOM 206 CG ASP A 43 -6.249 8.153 4.755 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.922 9.204 4.670 1.00 1.28 O ATOM 208 OD2 ASP A 43 -6.342 7.372 5.724 1.00 1.54 O ATOM 0 H ASP A 43 -6.457 5.525 2.983 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.595 8.318 2.029 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.662 6.973 3.945 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.622 8.658 3.465 1.00 0.26 H new ATOM 213 N PRO A 44 -5.014 7.896 0.150 1.00 0.23 N ATOM 214 CA PRO A 44 -4.174 7.657 -1.031 1.00 0.27 C ATOM 215 C PRO A 44 -2.685 7.625 -0.725 1.00 0.22 C ATOM 216 O PRO A 44 -1.943 6.866 -1.344 1.00 0.26 O ATOM 217 CB PRO A 44 -4.495 8.839 -1.946 1.00 0.38 C ATOM 218 CG PRO A 44 -5.843 9.302 -1.514 1.00 0.52 C ATOM 219 CD PRO A 44 -5.904 9.057 -0.037 1.00 0.33 C ATOM 0 HA PRO A 44 -4.385 6.680 -1.466 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.753 9.631 -1.843 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -4.497 8.538 -2.994 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -5.985 10.358 -1.741 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.630 8.755 -2.034 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.560 9.923 0.529 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.920 8.843 0.294 1.00 0.33 H new ATOM 227 N ALA A 45 -2.249 8.432 0.234 1.00 0.21 N ATOM 228 CA ALA A 45 -0.833 8.522 0.555 1.00 0.24 C ATOM 229 C ALA A 45 -0.460 7.517 1.626 1.00 0.21 C ATOM 230 O ALA A 45 0.698 7.131 1.752 1.00 0.25 O ATOM 231 CB ALA A 45 -0.463 9.927 0.987 1.00 0.35 C ATOM 0 H ALA A 45 -2.852 9.030 0.799 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.268 8.286 -0.347 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.601 9.967 1.221 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.684 10.626 0.180 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.040 10.200 1.871 1.00 0.35 H new ATOM 237 N ALA A 46 -1.450 7.078 2.384 1.00 0.19 N ATOM 238 CA ALA A 46 -1.224 6.065 3.399 1.00 0.24 C ATOM 239 C ALA A 46 -0.948 4.731 2.731 1.00 0.24 C ATOM 240 O ALA A 46 -0.043 3.995 3.122 1.00 0.29 O ATOM 241 CB ALA A 46 -2.422 5.970 4.326 1.00 0.31 C ATOM 0 H ALA A 46 -2.414 7.406 2.316 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.357 6.342 3.999 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.238 5.206 5.082 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.582 6.932 4.813 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.308 5.704 3.750 1.00 0.31 H new ATOM 247 N CYS A 47 -1.726 4.439 1.701 1.00 0.23 N ATOM 248 CA CYS A 47 -1.492 3.265 0.885 1.00 0.31 C ATOM 249 C CYS A 47 -0.204 3.446 0.087 1.00 0.30 C ATOM 250 O CYS A 47 0.551 2.504 -0.118 1.00 0.39 O ATOM 251 CB CYS A 47 -2.679 3.031 -0.056 1.00 0.39 C ATOM 252 SG CYS A 47 -2.565 1.524 -1.046 1.00 1.02 S ATOM 0 H CYS A 47 -2.526 5.002 1.412 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.389 2.392 1.530 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.594 2.993 0.536 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.768 3.885 -0.727 1.00 0.39 H new ATOM 0 HG CYS A 47 -2.995 1.762 -2.250 1.00 1.02 H new ATOM 258 N LYS A 48 0.059 4.681 -0.318 1.00 0.27 N ATOM 259 CA LYS A 48 1.224 5.003 -1.137 1.00 0.30 C ATOM 260 C LYS A 48 2.511 4.788 -0.347 1.00 0.26 C ATOM 261 O LYS A 48 3.465 4.191 -0.848 1.00 0.31 O ATOM 262 CB LYS A 48 1.100 6.459 -1.625 1.00 0.36 C ATOM 263 CG LYS A 48 2.223 6.948 -2.528 1.00 0.61 C ATOM 264 CD LYS A 48 3.393 7.504 -1.734 1.00 1.43 C ATOM 265 CE LYS A 48 4.399 8.189 -2.637 1.00 1.99 C ATOM 266 NZ LYS A 48 3.832 9.397 -3.288 1.00 2.37 N ATOM 0 H LYS A 48 -0.525 5.486 -0.090 1.00 0.27 H new ATOM 0 HA LYS A 48 1.263 4.341 -2.002 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.156 6.565 -2.160 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.048 7.112 -0.754 1.00 0.36 H new ATOM 0 HG2 LYS A 48 2.568 6.125 -3.154 1.00 0.61 H new ATOM 0 HG3 LYS A 48 1.840 7.719 -3.197 1.00 0.61 H new ATOM 0 HD2 LYS A 48 3.027 8.213 -0.992 1.00 1.43 H new ATOM 0 HD3 LYS A 48 3.882 6.696 -1.189 1.00 1.43 H new ATOM 0 HE2 LYS A 48 5.277 8.470 -2.055 1.00 1.99 H new ATOM 0 HE3 LYS A 48 4.735 7.489 -3.402 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 4.605 10.005 -3.626 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 3.239 9.111 -4.093 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 3.254 9.922 -2.601 1.00 2.37 H new ATOM 280 N ALA A 49 2.526 5.261 0.892 1.00 0.24 N ATOM 281 CA ALA A 49 3.703 5.111 1.745 1.00 0.25 C ATOM 282 C ALA A 49 3.928 3.643 2.076 1.00 0.23 C ATOM 283 O ALA A 49 5.051 3.139 2.017 1.00 0.23 O ATOM 284 CB ALA A 49 3.544 5.928 3.018 1.00 0.31 C ATOM 0 H ALA A 49 1.744 5.749 1.329 1.00 0.24 H new ATOM 0 HA ALA A 49 4.575 5.483 1.206 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.429 5.805 3.642 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.424 6.981 2.762 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.665 5.584 3.563 1.00 0.31 H new ATOM 290 N HIS A 50 2.837 2.965 2.393 1.00 0.32 N ATOM 291 CA HIS A 50 2.862 1.545 2.714 1.00 0.39 C ATOM 292 C HIS A 50 3.352 0.710 1.528 1.00 0.37 C ATOM 293 O HIS A 50 4.152 -0.208 1.689 1.00 0.43 O ATOM 294 CB HIS A 50 1.456 1.113 3.144 1.00 0.51 C ATOM 295 CG HIS A 50 1.233 -0.362 3.135 1.00 0.43 C ATOM 296 ND1 HIS A 50 1.827 -1.241 4.005 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.474 -1.106 2.303 1.00 0.44 C ATOM 298 CE1 HIS A 50 1.425 -2.473 3.680 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.596 -2.445 2.645 1.00 0.58 N ATOM 0 H HIS A 50 1.908 3.383 2.435 1.00 0.32 H new ATOM 0 HA HIS A 50 3.564 1.376 3.530 1.00 0.39 H new ATOM 0 HB2 HIS A 50 1.265 1.491 4.148 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.727 1.582 2.483 1.00 0.51 H new ATOM 0 HD1 HIS A 50 2.462 -0.997 4.765 1.00 0.75 H new ATOM 0 HD2 HIS A 50 -0.133 -0.720 1.498 1.00 0.44 H new ATOM 0 HE1 HIS A 50 1.734 -3.372 4.192 1.00 0.81 H new ATOM 307 N GLU A 51 2.877 1.029 0.345 1.00 0.40 N ATOM 308 CA GLU A 51 3.249 0.285 -0.845 1.00 0.51 C ATOM 309 C GLU A 51 4.710 0.513 -1.209 1.00 0.34 C ATOM 310 O GLU A 51 5.371 -0.359 -1.780 1.00 0.35 O ATOM 311 CB GLU A 51 2.325 0.669 -1.987 1.00 0.80 C ATOM 312 CG GLU A 51 0.941 0.076 -1.827 1.00 1.63 C ATOM 313 CD GLU A 51 0.979 -1.417 -1.544 1.00 2.52 C ATOM 314 OE1 GLU A 51 1.397 -2.207 -2.440 1.00 2.84 O ATOM 315 OE2 GLU A 51 0.586 -1.819 -0.433 1.00 3.27 O ATOM 0 H GLU A 51 2.231 1.800 0.178 1.00 0.40 H new ATOM 0 HA GLU A 51 3.139 -0.781 -0.645 1.00 0.51 H new ATOM 0 HB2 GLU A 51 2.249 1.755 -2.041 1.00 0.80 H new ATOM 0 HB3 GLU A 51 2.756 0.332 -2.930 1.00 0.80 H new ATOM 0 HG2 GLU A 51 0.423 0.584 -1.014 1.00 1.63 H new ATOM 0 HG3 GLU A 51 0.364 0.256 -2.734 1.00 1.63 H new ATOM 322 N LYS A 52 5.213 1.677 -0.856 1.00 0.31 N ATOM 323 CA LYS A 52 6.631 1.975 -1.030 1.00 0.39 C ATOM 324 C LYS A 52 7.498 1.171 -0.058 1.00 0.35 C ATOM 325 O LYS A 52 8.712 1.103 -0.218 1.00 0.57 O ATOM 326 CB LYS A 52 6.905 3.472 -0.869 1.00 0.51 C ATOM 327 CG LYS A 52 6.367 4.308 -2.019 1.00 0.81 C ATOM 328 CD LYS A 52 6.750 5.773 -1.886 1.00 1.63 C ATOM 329 CE LYS A 52 8.251 5.977 -1.999 1.00 2.12 C ATOM 330 NZ LYS A 52 8.611 7.418 -1.988 1.00 2.90 N ATOM 0 H LYS A 52 4.667 2.436 -0.447 1.00 0.31 H new ATOM 0 HA LYS A 52 6.898 1.681 -2.045 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.458 3.818 0.063 1.00 0.51 H new ATOM 0 HB3 LYS A 52 7.980 3.631 -0.785 1.00 0.51 H new ATOM 0 HG2 LYS A 52 6.750 3.917 -2.962 1.00 0.81 H new ATOM 0 HG3 LYS A 52 5.281 4.219 -2.055 1.00 0.81 H new ATOM 0 HD2 LYS A 52 6.245 6.352 -2.659 1.00 1.63 H new ATOM 0 HD3 LYS A 52 6.403 6.154 -0.925 1.00 1.63 H new ATOM 0 HE2 LYS A 52 8.750 5.471 -1.173 1.00 2.12 H new ATOM 0 HE3 LYS A 52 8.613 5.518 -2.919 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 9.643 7.519 -2.067 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 8.154 7.896 -2.791 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 8.288 7.850 -1.099 1.00 2.90 H new ATOM 344 N THR A 53 6.885 0.584 0.964 1.00 0.24 N ATOM 345 CA THR A 53 7.616 -0.329 1.838 1.00 0.38 C ATOM 346 C THR A 53 7.509 -1.761 1.318 1.00 0.35 C ATOM 347 O THR A 53 8.316 -2.623 1.677 1.00 0.49 O ATOM 348 CB THR A 53 7.148 -0.265 3.311 1.00 0.52 C ATOM 349 OG1 THR A 53 5.837 -0.819 3.467 1.00 0.58 O ATOM 350 CG2 THR A 53 7.152 1.170 3.802 1.00 0.58 C ATOM 0 H THR A 53 5.903 0.719 1.206 1.00 0.24 H new ATOM 0 HA THR A 53 8.657 -0.006 1.822 1.00 0.38 H new ATOM 0 HB THR A 53 7.845 -0.856 3.904 1.00 0.52 H new ATOM 0 HG1 THR A 53 5.346 -0.740 2.623 1.00 0.58 H new ATOM 0 HG21 THR A 53 6.821 1.200 4.840 1.00 0.58 H new ATOM 0 HG22 THR A 53 8.161 1.576 3.731 1.00 0.58 H new ATOM 0 HG23 THR A 53 6.477 1.766 3.188 1.00 0.58 H new ATOM 358 N HIS A 54 6.501 -2.014 0.474 1.00 0.25 N ATOM 359 CA HIS A 54 6.404 -3.288 -0.243 1.00 0.32 C ATOM 360 C HIS A 54 7.623 -3.475 -1.124 1.00 0.38 C ATOM 361 O HIS A 54 8.169 -4.573 -1.233 1.00 0.55 O ATOM 362 CB HIS A 54 5.153 -3.345 -1.122 1.00 0.41 C ATOM 363 CG HIS A 54 3.930 -3.860 -0.436 1.00 0.52 C ATOM 364 ND1 HIS A 54 3.469 -5.153 -0.558 1.00 0.87 N ATOM 365 CD2 HIS A 54 3.039 -3.219 0.356 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.332 -5.250 0.145 1.00 0.81 C ATOM 367 NE2 HIS A 54 2.032 -4.106 0.715 1.00 0.87 N ATOM 0 H HIS A 54 5.747 -1.357 0.273 1.00 0.25 H new ATOM 0 HA HIS A 54 6.345 -4.081 0.502 1.00 0.32 H new ATOM 0 HB2 HIS A 54 4.946 -2.344 -1.501 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.361 -3.976 -1.986 1.00 0.41 H new ATOM 0 HD2 HIS A 54 3.101 -2.184 0.660 1.00 1.00 H new ATOM 0 HE1 HIS A 54 1.741 -6.150 0.231 1.00 0.81 H new ATOM 0 HE2 HIS A 54 1.222 -3.908 1.303 1.00 0.87 H new ATOM 375 N SER A 55 8.031 -2.391 -1.761 1.00 0.41 N ATOM 376 CA SER A 55 9.264 -2.362 -2.522 1.00 0.54 C ATOM 377 C SER A 55 10.333 -1.640 -1.710 1.00 0.60 C ATOM 378 O SER A 55 10.471 -0.421 -1.800 1.00 0.69 O ATOM 379 CB SER A 55 9.019 -1.672 -3.867 1.00 0.68 C ATOM 380 OG SER A 55 8.066 -0.625 -3.736 1.00 1.40 O ATOM 0 H SER A 55 7.517 -1.510 -1.764 1.00 0.41 H new ATOM 0 HA SER A 55 9.611 -3.376 -2.723 1.00 0.54 H new ATOM 0 HB2 SER A 55 9.957 -1.269 -4.249 1.00 0.68 H new ATOM 0 HB3 SER A 55 8.665 -2.402 -4.595 1.00 0.68 H new ATOM 0 HG SER A 55 7.927 -0.198 -4.607 1.00 1.40 H new ATOM 386 N PRO A 56 11.098 -2.395 -0.893 1.00 0.63 N ATOM 387 CA PRO A 56 12.022 -1.827 0.091 1.00 0.77 C ATOM 388 C PRO A 56 12.949 -0.780 -0.508 1.00 0.88 C ATOM 389 O PRO A 56 13.736 -1.064 -1.414 1.00 1.01 O ATOM 390 CB PRO A 56 12.827 -3.034 0.593 1.00 0.91 C ATOM 391 CG PRO A 56 12.505 -4.151 -0.342 1.00 0.90 C ATOM 392 CD PRO A 56 11.138 -3.860 -0.884 1.00 0.64 C ATOM 0 HA PRO A 56 11.483 -1.306 0.883 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.896 -2.819 0.593 1.00 0.91 H new ATOM 0 HB3 PRO A 56 12.553 -3.289 1.617 1.00 0.91 H new ATOM 0 HG2 PRO A 56 13.238 -4.210 -1.146 1.00 0.90 H new ATOM 0 HG3 PRO A 56 12.523 -5.110 0.176 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.002 -4.275 -1.883 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.355 -4.282 -0.254 1.00 0.64 H new