USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 218 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 NoAdj-H: A 50 HIS HE2 : A 50 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 6:sc= 0.891 USER MOD Single : A 39 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0396) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot -23:sc= -1.26 USER MOD Single : A 48 LYS NZ :NH3+ -171:sc= 1.19 (180deg=1.15) USER MOD Single : A 52 LYS NZ :NH3+ -169:sc= 1.27 (180deg=0.93) USER MOD Single : A 53 THR OG1 : rot -1:sc= 0.609 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -161:sc= -0.0573 (180deg=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -12.912 1.706 0.479 1.00 2.23 N ATOM 2 CA LYS A 30 -11.451 1.732 0.227 1.00 1.92 C ATOM 3 C LYS A 30 -11.170 1.659 -1.268 1.00 1.43 C ATOM 4 O LYS A 30 -11.300 0.599 -1.879 1.00 1.68 O ATOM 5 CB LYS A 30 -10.740 0.560 0.922 1.00 2.43 C ATOM 6 CG LYS A 30 -10.822 0.569 2.441 1.00 3.14 C ATOM 7 CD LYS A 30 -12.151 0.033 2.944 1.00 3.64 C ATOM 8 CE LYS A 30 -12.188 -0.025 4.461 1.00 4.48 C ATOM 9 NZ LYS A 30 -13.509 -0.483 4.966 1.00 5.09 N ATOM 0 HA LYS A 30 -11.069 2.668 0.634 1.00 1.92 H new ATOM 0 HB2 LYS A 30 -11.167 -0.373 0.555 1.00 2.43 H new ATOM 0 HB3 LYS A 30 -9.690 0.567 0.630 1.00 2.43 H new ATOM 0 HG2 LYS A 30 -10.010 -0.032 2.851 1.00 3.14 H new ATOM 0 HG3 LYS A 30 -10.681 1.587 2.805 1.00 3.14 H new ATOM 0 HD2 LYS A 30 -12.961 0.667 2.583 1.00 3.64 H new ATOM 0 HD3 LYS A 30 -12.321 -0.964 2.536 1.00 3.64 H new ATOM 0 HE2 LYS A 30 -11.409 -0.699 4.818 1.00 4.48 H new ATOM 0 HE3 LYS A 30 -11.966 0.962 4.868 1.00 4.48 H new ATOM 0 HZ1 LYS A 30 -13.493 -0.509 6.006 1.00 5.09 H new ATOM 0 HZ2 LYS A 30 -14.249 0.174 4.647 1.00 5.09 H new ATOM 0 HZ3 LYS A 30 -13.710 -1.435 4.599 1.00 5.09 H new ATOM 23 N PRO A 31 -10.784 2.786 -1.883 1.00 1.18 N ATOM 24 CA PRO A 31 -10.429 2.833 -3.299 1.00 1.26 C ATOM 25 C PRO A 31 -8.998 2.356 -3.536 1.00 1.06 C ATOM 26 O PRO A 31 -8.538 2.255 -4.677 1.00 1.47 O ATOM 27 CB PRO A 31 -10.566 4.321 -3.665 1.00 1.70 C ATOM 28 CG PRO A 31 -10.993 5.026 -2.413 1.00 1.85 C ATOM 29 CD PRO A 31 -10.675 4.109 -1.267 1.00 1.52 C ATOM 0 HA PRO A 31 -11.062 2.182 -3.902 1.00 1.26 H new ATOM 0 HB2 PRO A 31 -9.620 4.720 -4.032 1.00 1.70 H new ATOM 0 HB3 PRO A 31 -11.300 4.460 -4.459 1.00 1.70 H new ATOM 0 HG2 PRO A 31 -10.468 5.975 -2.306 1.00 1.85 H new ATOM 0 HG3 PRO A 31 -12.059 5.253 -2.442 1.00 1.85 H new ATOM 0 HD2 PRO A 31 -9.677 4.290 -0.867 1.00 1.52 H new ATOM 0 HD3 PRO A 31 -11.376 4.232 -0.442 1.00 1.52 H new ATOM 37 N PHE A 32 -8.302 2.065 -2.444 1.00 0.64 N ATOM 38 CA PHE A 32 -6.915 1.644 -2.501 1.00 0.51 C ATOM 39 C PHE A 32 -6.720 0.422 -1.624 1.00 0.49 C ATOM 40 O PHE A 32 -6.895 0.489 -0.409 1.00 0.67 O ATOM 41 CB PHE A 32 -5.986 2.773 -2.042 1.00 0.47 C ATOM 42 CG PHE A 32 -6.096 4.024 -2.868 1.00 0.76 C ATOM 43 CD1 PHE A 32 -5.400 4.143 -4.059 1.00 0.89 C ATOM 44 CD2 PHE A 32 -6.894 5.077 -2.454 1.00 1.21 C ATOM 45 CE1 PHE A 32 -5.499 5.290 -4.823 1.00 1.27 C ATOM 46 CE2 PHE A 32 -6.998 6.226 -3.213 1.00 1.69 C ATOM 47 CZ PHE A 32 -6.299 6.332 -4.400 1.00 1.68 C ATOM 0 H PHE A 32 -8.684 2.115 -1.500 1.00 0.64 H new ATOM 0 HA PHE A 32 -6.666 1.395 -3.533 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.209 3.014 -1.003 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -4.956 2.418 -2.073 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -4.773 3.330 -4.395 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -7.442 4.999 -1.526 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -4.951 5.371 -5.750 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -7.624 7.040 -2.879 1.00 1.69 H new ATOM 0 HZ PHE A 32 -6.379 7.229 -4.996 1.00 1.68 H new ATOM 57 N SER A 33 -6.389 -0.697 -2.238 1.00 0.69 N ATOM 58 CA SER A 33 -6.198 -1.927 -1.496 1.00 0.73 C ATOM 59 C SER A 33 -4.862 -2.564 -1.854 1.00 0.80 C ATOM 60 O SER A 33 -4.522 -2.699 -3.032 1.00 1.06 O ATOM 61 CB SER A 33 -7.349 -2.901 -1.774 1.00 0.83 C ATOM 62 OG SER A 33 -7.288 -4.029 -0.914 1.00 1.39 O ATOM 0 H SER A 33 -6.247 -0.780 -3.245 1.00 0.69 H new ATOM 0 HA SER A 33 -6.192 -1.692 -0.432 1.00 0.73 H new ATOM 0 HB2 SER A 33 -8.302 -2.389 -1.639 1.00 0.83 H new ATOM 0 HB3 SER A 33 -7.308 -3.230 -2.812 1.00 0.83 H new ATOM 0 HG SER A 33 -8.035 -4.632 -1.112 1.00 1.39 H new ATOM 68 N CYS A 34 -4.092 -2.927 -0.839 1.00 0.68 N ATOM 69 CA CYS A 34 -2.853 -3.645 -1.057 1.00 0.74 C ATOM 70 C CYS A 34 -3.160 -5.084 -1.439 1.00 0.63 C ATOM 71 O CYS A 34 -3.583 -5.877 -0.606 1.00 0.67 O ATOM 72 CB CYS A 34 -1.974 -3.617 0.192 1.00 0.78 C ATOM 73 SG CYS A 34 -0.430 -4.533 0.007 1.00 0.93 S ATOM 0 H CYS A 34 -4.306 -2.735 0.140 1.00 0.68 H new ATOM 0 HA CYS A 34 -2.309 -3.157 -1.866 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -1.745 -2.581 0.442 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.534 -4.031 1.030 1.00 0.78 H new ATOM 78 N ARG A 35 -2.938 -5.407 -2.699 1.00 0.74 N ATOM 79 CA ARG A 35 -3.252 -6.724 -3.231 1.00 0.80 C ATOM 80 C ARG A 35 -2.370 -7.797 -2.598 1.00 0.65 C ATOM 81 O ARG A 35 -2.803 -8.929 -2.388 1.00 0.74 O ATOM 82 CB ARG A 35 -3.051 -6.708 -4.744 1.00 1.19 C ATOM 83 CG ARG A 35 -3.412 -8.007 -5.440 1.00 1.95 C ATOM 84 CD ARG A 35 -2.791 -8.067 -6.826 1.00 2.45 C ATOM 85 NE ARG A 35 -1.335 -8.002 -6.754 1.00 3.17 N ATOM 86 CZ ARG A 35 -0.522 -8.021 -7.801 1.00 3.95 C ATOM 87 NH1 ARG A 35 -1.001 -8.081 -9.039 1.00 4.08 N ATOM 88 NH2 ARG A 35 0.787 -7.977 -7.599 1.00 4.92 N ATOM 0 H ARG A 35 -2.536 -4.767 -3.383 1.00 0.74 H new ATOM 0 HA ARG A 35 -4.289 -6.963 -2.995 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -3.651 -5.904 -5.169 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -2.008 -6.474 -4.957 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -3.066 -8.852 -4.845 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -4.496 -8.094 -5.518 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -3.093 -8.989 -7.323 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -3.165 -7.241 -7.431 1.00 2.45 H new ATOM 0 HE ARG A 35 -0.911 -7.937 -5.829 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -2.008 -8.113 -9.195 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -0.361 -8.095 -9.833 1.00 4.08 H new ATOM 0 HH21 ARG A 35 1.155 -7.929 -6.649 1.00 4.92 H new ATOM 0 HH22 ARG A 35 1.426 -7.991 -8.394 1.00 4.92 H new ATOM 102 N GLU A 36 -1.141 -7.424 -2.281 1.00 0.65 N ATOM 103 CA GLU A 36 -0.146 -8.372 -1.786 1.00 0.71 C ATOM 104 C GLU A 36 -0.528 -8.918 -0.426 1.00 0.60 C ATOM 105 O GLU A 36 -0.608 -10.127 -0.222 1.00 0.70 O ATOM 106 CB GLU A 36 1.201 -7.675 -1.626 1.00 0.98 C ATOM 107 CG GLU A 36 1.906 -7.285 -2.909 1.00 0.90 C ATOM 108 CD GLU A 36 0.981 -7.073 -4.089 1.00 1.75 C ATOM 109 OE1 GLU A 36 0.489 -5.939 -4.260 1.00 2.03 O ATOM 110 OE2 GLU A 36 0.733 -8.040 -4.841 1.00 2.64 O ATOM 0 H GLU A 36 -0.803 -6.465 -2.357 1.00 0.65 H new ATOM 0 HA GLU A 36 -0.091 -9.185 -2.510 1.00 0.71 H new ATOM 0 HB2 GLU A 36 1.053 -6.775 -1.029 1.00 0.98 H new ATOM 0 HB3 GLU A 36 1.861 -8.330 -1.057 1.00 0.98 H new ATOM 0 HG2 GLU A 36 2.470 -6.369 -2.736 1.00 0.90 H new ATOM 0 HG3 GLU A 36 2.628 -8.061 -3.163 1.00 0.90 H new ATOM 117 N CYS A 37 -0.778 -8.010 0.497 1.00 0.52 N ATOM 118 CA CYS A 37 -0.999 -8.404 1.884 1.00 0.55 C ATOM 119 C CYS A 37 -2.414 -8.059 2.360 1.00 0.43 C ATOM 120 O CYS A 37 -2.724 -8.101 3.552 1.00 0.52 O ATOM 121 CB CYS A 37 0.064 -7.771 2.779 1.00 0.69 C ATOM 122 SG CYS A 37 -0.297 -6.098 3.350 1.00 0.89 S ATOM 0 H CYS A 37 -0.834 -7.007 0.321 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.909 -9.488 1.948 1.00 0.55 H new ATOM 0 HB2 CYS A 37 0.208 -8.410 3.650 1.00 0.69 H new ATOM 0 HB3 CYS A 37 1.009 -7.755 2.236 1.00 0.69 H new ATOM 127 N SER A 38 -3.253 -7.726 1.395 1.00 0.37 N ATOM 128 CA SER A 38 -4.697 -7.491 1.585 1.00 0.40 C ATOM 129 C SER A 38 -5.012 -6.403 2.624 1.00 0.32 C ATOM 130 O SER A 38 -6.035 -6.465 3.307 1.00 0.45 O ATOM 131 CB SER A 38 -5.428 -8.798 1.932 1.00 0.59 C ATOM 132 OG SER A 38 -4.951 -9.379 3.139 1.00 1.35 O ATOM 0 H SER A 38 -2.953 -7.605 0.427 1.00 0.37 H new ATOM 0 HA SER A 38 -5.066 -7.118 0.629 1.00 0.40 H new ATOM 0 HB2 SER A 38 -6.496 -8.601 2.024 1.00 0.59 H new ATOM 0 HB3 SER A 38 -5.304 -9.509 1.115 1.00 0.59 H new ATOM 0 HG SER A 38 -4.312 -8.770 3.565 1.00 1.35 H new ATOM 138 N LYS A 39 -4.142 -5.410 2.737 1.00 0.24 N ATOM 139 CA LYS A 39 -4.388 -4.284 3.635 1.00 0.30 C ATOM 140 C LYS A 39 -4.875 -3.078 2.836 1.00 0.34 C ATOM 141 O LYS A 39 -4.101 -2.461 2.103 1.00 0.62 O ATOM 142 CB LYS A 39 -3.115 -3.936 4.414 1.00 0.43 C ATOM 143 CG LYS A 39 -3.321 -2.917 5.527 1.00 1.14 C ATOM 144 CD LYS A 39 -4.373 -3.378 6.525 1.00 1.45 C ATOM 145 CE LYS A 39 -4.213 -2.704 7.883 1.00 2.19 C ATOM 146 NZ LYS A 39 -4.181 -1.219 7.786 1.00 2.95 N ATOM 0 H LYS A 39 -3.263 -5.358 2.222 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.161 -4.564 4.351 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -2.705 -4.850 4.845 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -2.371 -3.550 3.717 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -2.377 -2.748 6.045 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -3.622 -1.963 5.095 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -5.366 -3.163 6.129 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -4.306 -4.459 6.648 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -5.035 -3.004 8.532 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -3.293 -3.054 8.352 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -4.242 -0.807 8.739 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -3.293 -0.920 7.335 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -4.986 -0.891 7.215 1.00 2.95 H new ATOM 160 N ALA A 40 -6.154 -2.753 2.966 1.00 0.27 N ATOM 161 CA ALA A 40 -6.736 -1.649 2.213 1.00 0.30 C ATOM 162 C ALA A 40 -6.689 -0.348 2.999 1.00 0.27 C ATOM 163 O ALA A 40 -6.612 -0.354 4.228 1.00 0.46 O ATOM 164 CB ALA A 40 -8.167 -1.968 1.807 1.00 0.44 C ATOM 0 H ALA A 40 -6.807 -3.236 3.583 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.136 -1.518 1.312 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.581 -1.130 1.246 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.178 -2.862 1.184 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -8.769 -2.140 2.699 1.00 0.44 H new ATOM 170 N PHE A 41 -6.735 0.764 2.278 1.00 0.21 N ATOM 171 CA PHE A 41 -6.662 2.086 2.880 1.00 0.22 C ATOM 172 C PHE A 41 -7.685 3.022 2.263 1.00 0.26 C ATOM 173 O PHE A 41 -8.186 2.788 1.159 1.00 0.40 O ATOM 174 CB PHE A 41 -5.265 2.679 2.696 1.00 0.31 C ATOM 175 CG PHE A 41 -4.208 1.979 3.490 1.00 0.52 C ATOM 176 CD1 PHE A 41 -3.951 2.342 4.799 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.467 0.960 2.920 1.00 0.69 C ATOM 178 CE1 PHE A 41 -2.974 1.700 5.526 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.488 0.313 3.644 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.260 0.680 4.971 1.00 0.96 C ATOM 0 H PHE A 41 -6.824 0.774 1.262 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.876 1.978 3.943 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -4.999 2.641 1.640 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.285 3.731 2.981 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -4.522 3.137 5.256 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.657 0.668 1.898 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -2.772 2.006 6.542 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -1.902 -0.471 3.188 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.519 0.157 5.557 1.00 0.96 H new ATOM 190 N SER A 42 -7.992 4.078 2.993 1.00 0.32 N ATOM 191 CA SER A 42 -8.884 5.112 2.514 1.00 0.42 C ATOM 192 C SER A 42 -8.083 6.370 2.192 1.00 0.33 C ATOM 193 O SER A 42 -8.601 7.330 1.617 1.00 0.43 O ATOM 194 CB SER A 42 -9.956 5.403 3.564 1.00 0.62 C ATOM 195 OG SER A 42 -10.645 4.214 3.927 1.00 1.65 O ATOM 0 H SER A 42 -7.630 4.241 3.932 1.00 0.32 H new ATOM 0 HA SER A 42 -9.380 4.773 1.604 1.00 0.42 H new ATOM 0 HB2 SER A 42 -9.495 5.845 4.447 1.00 0.62 H new ATOM 0 HB3 SER A 42 -10.664 6.134 3.174 1.00 0.62 H new ATOM 0 HG SER A 42 -11.325 4.423 4.601 1.00 1.65 H new ATOM 201 N ASP A 43 -6.808 6.350 2.574 1.00 0.22 N ATOM 202 CA ASP A 43 -5.891 7.440 2.264 1.00 0.20 C ATOM 203 C ASP A 43 -5.022 7.054 1.077 1.00 0.16 C ATOM 204 O ASP A 43 -4.355 6.014 1.101 1.00 0.16 O ATOM 205 CB ASP A 43 -4.969 7.741 3.447 1.00 0.26 C ATOM 206 CG ASP A 43 -4.366 9.123 3.377 1.00 0.88 C ATOM 207 OD1 ASP A 43 -3.489 9.350 2.518 1.00 1.54 O ATOM 208 OD2 ASP A 43 -4.771 9.987 4.168 1.00 1.28 O ATOM 0 H ASP A 43 -6.386 5.586 3.102 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.489 8.323 2.039 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -5.531 7.641 4.375 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.169 7.001 3.477 1.00 0.26 H new ATOM 213 N PRO A 44 -5.005 7.886 0.026 1.00 0.23 N ATOM 214 CA PRO A 44 -4.169 7.652 -1.151 1.00 0.27 C ATOM 215 C PRO A 44 -2.682 7.749 -0.829 1.00 0.22 C ATOM 216 O PRO A 44 -1.846 7.211 -1.556 1.00 0.26 O ATOM 217 CB PRO A 44 -4.586 8.759 -2.124 1.00 0.38 C ATOM 218 CG PRO A 44 -5.181 9.822 -1.268 1.00 0.52 C ATOM 219 CD PRO A 44 -5.809 9.115 -0.101 1.00 0.33 C ATOM 0 HA PRO A 44 -4.308 6.649 -1.554 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.730 9.136 -2.683 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -5.307 8.391 -2.854 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -4.418 10.525 -0.933 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -5.924 10.397 -1.821 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.766 9.719 0.805 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.860 8.891 -0.285 1.00 0.33 H new ATOM 227 N ALA A 45 -2.350 8.428 0.260 1.00 0.21 N ATOM 228 CA ALA A 45 -0.965 8.564 0.665 1.00 0.24 C ATOM 229 C ALA A 45 -0.586 7.456 1.626 1.00 0.21 C ATOM 230 O ALA A 45 0.550 6.991 1.628 1.00 0.25 O ATOM 231 CB ALA A 45 -0.710 9.918 1.285 1.00 0.35 C ATOM 0 H ALA A 45 -3.020 8.890 0.874 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.341 8.482 -0.225 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.337 9.992 1.579 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.939 10.699 0.560 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.343 10.041 2.163 1.00 0.35 H new ATOM 237 N ALA A 46 -1.543 7.031 2.446 1.00 0.19 N ATOM 238 CA ALA A 46 -1.325 5.901 3.336 1.00 0.24 C ATOM 239 C ALA A 46 -0.984 4.664 2.522 1.00 0.24 C ATOM 240 O ALA A 46 -0.062 3.919 2.851 1.00 0.29 O ATOM 241 CB ALA A 46 -2.538 5.636 4.208 1.00 0.31 C ATOM 0 H ALA A 46 -2.470 7.451 2.511 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.491 6.145 3.995 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.339 4.785 4.860 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.749 6.516 4.815 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.399 5.416 3.577 1.00 0.31 H new ATOM 247 N CYS A 47 -1.729 4.469 1.440 1.00 0.23 N ATOM 248 CA CYS A 47 -1.472 3.377 0.516 1.00 0.31 C ATOM 249 C CYS A 47 -0.178 3.625 -0.253 1.00 0.30 C ATOM 250 O CYS A 47 0.504 2.686 -0.654 1.00 0.39 O ATOM 251 CB CYS A 47 -2.641 3.220 -0.457 1.00 0.39 C ATOM 252 SG CYS A 47 -2.452 1.853 -1.626 1.00 1.02 S ATOM 0 H CYS A 47 -2.520 5.059 1.182 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.366 2.456 1.089 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.557 3.071 0.114 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.761 4.148 -1.016 1.00 0.39 H new ATOM 0 HG CYS A 47 -1.192 1.558 -1.749 1.00 1.02 H new ATOM 258 N LYS A 48 0.163 4.896 -0.443 1.00 0.27 N ATOM 259 CA LYS A 48 1.383 5.258 -1.154 1.00 0.30 C ATOM 260 C LYS A 48 2.605 4.936 -0.301 1.00 0.26 C ATOM 261 O LYS A 48 3.602 4.420 -0.800 1.00 0.31 O ATOM 262 CB LYS A 48 1.370 6.743 -1.546 1.00 0.36 C ATOM 263 CG LYS A 48 2.601 7.182 -2.335 1.00 0.61 C ATOM 264 CD LYS A 48 2.830 6.318 -3.574 1.00 1.43 C ATOM 265 CE LYS A 48 1.668 6.401 -4.554 1.00 1.99 C ATOM 266 NZ LYS A 48 1.869 5.529 -5.745 1.00 2.37 N ATOM 0 H LYS A 48 -0.387 5.690 -0.115 1.00 0.27 H new ATOM 0 HA LYS A 48 1.434 4.671 -2.071 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.478 6.945 -2.140 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.295 7.347 -0.642 1.00 0.36 H new ATOM 0 HG2 LYS A 48 2.485 8.223 -2.636 1.00 0.61 H new ATOM 0 HG3 LYS A 48 3.480 7.132 -1.692 1.00 0.61 H new ATOM 0 HD2 LYS A 48 3.747 6.635 -4.072 1.00 1.43 H new ATOM 0 HD3 LYS A 48 2.974 5.281 -3.271 1.00 1.43 H new ATOM 0 HE2 LYS A 48 0.747 6.113 -4.047 1.00 1.99 H new ATOM 0 HE3 LYS A 48 1.543 7.434 -4.880 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 1.133 5.731 -6.451 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 2.805 5.715 -6.158 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 1.809 4.531 -5.459 1.00 2.37 H new ATOM 280 N ALA A 49 2.517 5.224 0.991 1.00 0.24 N ATOM 281 CA ALA A 49 3.592 4.893 1.919 1.00 0.25 C ATOM 282 C ALA A 49 3.683 3.383 2.096 1.00 0.23 C ATOM 283 O ALA A 49 4.756 2.827 2.326 1.00 0.23 O ATOM 284 CB ALA A 49 3.367 5.578 3.259 1.00 0.31 C ATOM 0 H ALA A 49 1.715 5.685 1.420 1.00 0.24 H new ATOM 0 HA ALA A 49 4.535 5.252 1.507 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.178 5.320 3.940 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.343 6.658 3.116 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.419 5.247 3.682 1.00 0.31 H new ATOM 290 N HIS A 50 2.536 2.732 1.961 1.00 0.32 N ATOM 291 CA HIS A 50 2.426 1.283 2.073 1.00 0.39 C ATOM 292 C HIS A 50 3.011 0.609 0.827 1.00 0.37 C ATOM 293 O HIS A 50 3.524 -0.512 0.879 1.00 0.43 O ATOM 294 CB HIS A 50 0.948 0.934 2.249 1.00 0.51 C ATOM 295 CG HIS A 50 0.659 -0.477 2.615 1.00 0.43 C ATOM 296 ND1 HIS A 50 0.391 -0.882 3.897 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.501 -1.567 1.831 1.00 0.44 C ATOM 298 CE1 HIS A 50 0.076 -2.170 3.860 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.127 -2.644 2.625 1.00 0.58 N ATOM 0 H HIS A 50 1.649 3.197 1.769 1.00 0.32 H new ATOM 0 HA HIS A 50 2.991 0.921 2.932 1.00 0.39 H new ATOM 0 HB2 HIS A 50 0.529 1.583 3.018 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.426 1.163 1.320 1.00 0.51 H new ATOM 0 HD1 HIS A 50 0.427 -0.297 4.731 1.00 0.75 H new ATOM 0 HD2 HIS A 50 0.643 -1.596 0.761 1.00 0.44 H new ATOM 0 HE1 HIS A 50 -0.188 -2.757 4.727 1.00 0.81 H new ATOM 307 N GLU A 51 2.914 1.305 -0.295 1.00 0.40 N ATOM 308 CA GLU A 51 3.529 0.887 -1.531 1.00 0.51 C ATOM 309 C GLU A 51 5.046 0.856 -1.378 1.00 0.34 C ATOM 310 O GLU A 51 5.719 -0.071 -1.837 1.00 0.35 O ATOM 311 CB GLU A 51 3.133 1.883 -2.615 1.00 0.80 C ATOM 312 CG GLU A 51 3.704 1.564 -3.966 1.00 1.63 C ATOM 313 CD GLU A 51 3.566 2.718 -4.935 1.00 2.52 C ATOM 314 OE1 GLU A 51 2.446 2.958 -5.432 1.00 3.27 O ATOM 315 OE2 GLU A 51 4.576 3.403 -5.194 1.00 2.84 O ATOM 0 H GLU A 51 2.400 2.183 -0.367 1.00 0.40 H new ATOM 0 HA GLU A 51 3.194 -0.115 -1.798 1.00 0.51 H new ATOM 0 HB2 GLU A 51 2.046 1.914 -2.688 1.00 0.80 H new ATOM 0 HB3 GLU A 51 3.461 2.879 -2.318 1.00 0.80 H new ATOM 0 HG2 GLU A 51 4.758 1.305 -3.861 1.00 1.63 H new ATOM 0 HG3 GLU A 51 3.199 0.688 -4.374 1.00 1.63 H new ATOM 322 N LYS A 52 5.566 1.869 -0.696 1.00 0.31 N ATOM 323 CA LYS A 52 7.005 2.053 -0.552 1.00 0.39 C ATOM 324 C LYS A 52 7.591 1.102 0.484 1.00 0.35 C ATOM 325 O LYS A 52 8.807 1.003 0.629 1.00 0.57 O ATOM 326 CB LYS A 52 7.317 3.502 -0.170 1.00 0.51 C ATOM 327 CG LYS A 52 6.748 4.524 -1.143 1.00 0.81 C ATOM 328 CD LYS A 52 7.103 4.187 -2.582 1.00 1.63 C ATOM 329 CE LYS A 52 6.600 5.247 -3.546 1.00 2.12 C ATOM 330 NZ LYS A 52 6.825 4.862 -4.963 1.00 2.90 N ATOM 0 H LYS A 52 5.006 2.583 -0.229 1.00 0.31 H new ATOM 0 HA LYS A 52 7.466 1.826 -1.513 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.920 3.700 0.826 1.00 0.51 H new ATOM 0 HB3 LYS A 52 8.398 3.629 -0.113 1.00 0.51 H new ATOM 0 HG2 LYS A 52 5.664 4.565 -1.035 1.00 0.81 H new ATOM 0 HG3 LYS A 52 7.131 5.514 -0.896 1.00 0.81 H new ATOM 0 HD2 LYS A 52 8.185 4.092 -2.678 1.00 1.63 H new ATOM 0 HD3 LYS A 52 6.673 3.221 -2.846 1.00 1.63 H new ATOM 0 HE2 LYS A 52 5.536 5.412 -3.380 1.00 2.12 H new ATOM 0 HE3 LYS A 52 7.105 6.191 -3.342 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 6.643 5.680 -5.578 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 7.809 4.549 -5.086 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 6.181 4.086 -5.218 1.00 2.90 H new ATOM 344 N THR A 53 6.728 0.413 1.212 1.00 0.24 N ATOM 345 CA THR A 53 7.186 -0.562 2.186 1.00 0.38 C ATOM 346 C THR A 53 7.172 -1.973 1.600 1.00 0.35 C ATOM 347 O THR A 53 7.849 -2.872 2.100 1.00 0.49 O ATOM 348 CB THR A 53 6.352 -0.504 3.482 1.00 0.52 C ATOM 349 OG1 THR A 53 4.956 -0.614 3.186 1.00 0.58 O ATOM 350 CG2 THR A 53 6.611 0.799 4.223 1.00 0.58 C ATOM 0 H THR A 53 5.715 0.510 1.148 1.00 0.24 H new ATOM 0 HA THR A 53 8.215 -0.307 2.440 1.00 0.38 H new ATOM 0 HB THR A 53 6.650 -1.341 4.114 1.00 0.52 H new ATOM 0 HG1 THR A 53 4.832 -0.683 2.216 1.00 0.58 H new ATOM 0 HG21 THR A 53 6.015 0.824 5.135 1.00 0.58 H new ATOM 0 HG22 THR A 53 7.668 0.868 4.479 1.00 0.58 H new ATOM 0 HG23 THR A 53 6.336 1.640 3.587 1.00 0.58 H new ATOM 358 N HIS A 54 6.392 -2.172 0.539 1.00 0.25 N ATOM 359 CA HIS A 54 6.463 -3.417 -0.222 1.00 0.32 C ATOM 360 C HIS A 54 7.545 -3.305 -1.286 1.00 0.38 C ATOM 361 O HIS A 54 8.023 -4.306 -1.820 1.00 0.55 O ATOM 362 CB HIS A 54 5.126 -3.755 -0.879 1.00 0.41 C ATOM 363 CG HIS A 54 4.161 -4.455 0.029 1.00 0.52 C ATOM 364 ND1 HIS A 54 3.814 -5.782 -0.092 1.00 0.87 N ATOM 365 CD2 HIS A 54 3.433 -3.973 1.061 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.892 -6.053 0.848 1.00 0.81 C ATOM 367 NE2 HIS A 54 2.627 -4.987 1.573 1.00 0.87 N ATOM 0 H HIS A 54 5.712 -1.496 0.190 1.00 0.25 H new ATOM 0 HA HIS A 54 6.706 -4.221 0.472 1.00 0.32 H new ATOM 0 HB2 HIS A 54 4.667 -2.835 -1.240 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.310 -4.383 -1.751 1.00 0.41 H new ATOM 0 HD1 HIS A 54 4.190 -6.442 -0.773 1.00 0.87 H new ATOM 0 HD2 HIS A 54 3.471 -2.959 1.431 1.00 1.00 H new ATOM 0 HE1 HIS A 54 2.429 -7.019 0.990 1.00 0.81 H new ATOM 375 N SER A 55 7.908 -2.074 -1.596 1.00 0.41 N ATOM 376 CA SER A 55 9.016 -1.799 -2.493 1.00 0.54 C ATOM 377 C SER A 55 9.969 -0.810 -1.831 1.00 0.60 C ATOM 378 O SER A 55 9.899 0.392 -2.086 1.00 0.69 O ATOM 379 CB SER A 55 8.490 -1.245 -3.816 1.00 0.68 C ATOM 380 OG SER A 55 7.568 -2.149 -4.406 1.00 1.40 O ATOM 0 H SER A 55 7.446 -1.240 -1.235 1.00 0.41 H new ATOM 0 HA SER A 55 9.558 -2.722 -2.702 1.00 0.54 H new ATOM 0 HB2 SER A 55 8.006 -0.283 -3.647 1.00 0.68 H new ATOM 0 HB3 SER A 55 9.321 -1.068 -4.498 1.00 0.68 H new ATOM 0 HG SER A 55 7.241 -1.777 -5.251 1.00 1.40 H new ATOM 386 N PRO A 56 10.858 -1.320 -0.955 1.00 0.63 N ATOM 387 CA PRO A 56 11.769 -0.496 -0.149 1.00 0.77 C ATOM 388 C PRO A 56 12.512 0.549 -0.973 1.00 0.88 C ATOM 389 O PRO A 56 13.039 0.261 -2.050 1.00 1.01 O ATOM 390 CB PRO A 56 12.751 -1.514 0.428 1.00 0.91 C ATOM 391 CG PRO A 56 11.973 -2.778 0.497 1.00 0.90 C ATOM 392 CD PRO A 56 11.050 -2.758 -0.689 1.00 0.64 C ATOM 0 HA PRO A 56 11.229 0.077 0.604 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.630 -1.622 -0.207 1.00 0.91 H new ATOM 0 HB3 PRO A 56 13.105 -1.211 1.413 1.00 0.91 H new ATOM 0 HG2 PRO A 56 12.633 -3.645 0.464 1.00 0.90 H new ATOM 0 HG3 PRO A 56 11.411 -2.840 1.429 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.488 -3.269 -1.546 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.105 -3.255 -0.470 1.00 0.64 H new ATOM 400 N LEU A 57 12.562 1.758 -0.442 1.00 0.96 N ATOM 401 CA LEU A 57 13.141 2.890 -1.144 1.00 1.15 C ATOM 402 C LEU A 57 14.653 2.902 -0.980 1.00 1.21 C ATOM 403 O LEU A 57 15.384 3.398 -1.837 1.00 1.38 O ATOM 404 CB LEU A 57 12.557 4.186 -0.602 1.00 1.38 C ATOM 405 CG LEU A 57 11.041 4.215 -0.505 1.00 1.61 C ATOM 406 CD1 LEU A 57 10.570 5.601 -0.135 1.00 2.15 C ATOM 407 CD2 LEU A 57 10.430 3.773 -1.813 1.00 2.03 C ATOM 0 H LEU A 57 12.203 1.983 0.486 1.00 0.96 H new ATOM 0 HA LEU A 57 12.904 2.800 -2.204 1.00 1.15 H new ATOM 0 HB2 LEU A 57 12.973 4.368 0.389 1.00 1.38 H new ATOM 0 HB3 LEU A 57 12.881 5.008 -1.240 1.00 1.38 H new ATOM 0 HG LEU A 57 10.721 3.525 0.275 1.00 1.61 H new ATOM 0 HD11 LEU A 57 9.482 5.610 -0.068 1.00 2.15 H new ATOM 0 HD12 LEU A 57 10.995 5.885 0.828 1.00 2.15 H new ATOM 0 HD13 LEU A 57 10.893 6.310 -0.897 1.00 2.15 H new ATOM 0 HD21 LEU A 57 9.343 3.797 -1.733 1.00 2.03 H new ATOM 0 HD22 LEU A 57 10.751 4.444 -2.610 1.00 2.03 H new ATOM 0 HD23 LEU A 57 10.755 2.758 -2.042 1.00 2.03 H new ATOM 419 N LYS A 58 15.105 2.376 0.147 1.00 1.34 N ATOM 420 CA LYS A 58 16.527 2.283 0.439 1.00 1.67 C ATOM 421 C LYS A 58 17.099 0.988 -0.125 1.00 1.98 C ATOM 422 O LYS A 58 17.257 0.021 0.644 1.00 2.17 O ATOM 423 CB LYS A 58 16.758 2.348 1.951 1.00 2.01 C ATOM 424 CG LYS A 58 16.233 3.622 2.585 1.00 2.30 C ATOM 425 CD LYS A 58 16.969 4.843 2.067 1.00 2.79 C ATOM 426 CE LYS A 58 16.296 6.129 2.508 1.00 3.12 C ATOM 427 NZ LYS A 58 14.939 6.273 1.918 1.00 3.70 N ATOM 0 H LYS A 58 14.502 2.004 0.881 1.00 1.34 H new ATOM 0 HA LYS A 58 17.037 3.123 -0.032 1.00 1.67 H new ATOM 0 HB2 LYS A 58 16.276 1.491 2.422 1.00 2.01 H new ATOM 0 HB3 LYS A 58 17.826 2.264 2.152 1.00 2.01 H new ATOM 0 HG2 LYS A 58 15.168 3.722 2.376 1.00 2.30 H new ATOM 0 HG3 LYS A 58 16.341 3.562 3.668 1.00 2.30 H new ATOM 0 HD2 LYS A 58 17.998 4.828 2.427 1.00 2.79 H new ATOM 0 HD3 LYS A 58 17.011 4.808 0.978 1.00 2.79 H new ATOM 0 HE2 LYS A 58 16.223 6.147 3.595 1.00 3.12 H new ATOM 0 HE3 LYS A 58 16.911 6.980 2.216 1.00 3.12 H new ATOM 0 HZ1 LYS A 58 14.643 7.269 1.966 1.00 3.70 H new ATOM 0 HZ2 LYS A 58 14.958 5.965 0.925 1.00 3.70 H new ATOM 0 HZ3 LYS A 58 14.265 5.686 2.450 1.00 3.70 H new TER 441 LYS A 58 HETATM 442 ZN ZN A 201 0.724 -4.530 1.999 1.00 0.92 ZN