USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=10 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 150:sc= 0.868 USER MOD Set 1.2: A 37 CYS SG : rot -65:sc= -0.893! USER MOD Set 1.3: A 50 HIS : no HD1:sc= 0.198 K(o=-0.31,f=-14!) USER MOD Set 1.4: A 53 THR OG1 : rot -9:sc= 1.2 USER MOD Set 1.5: A 54 HIS : no HD1:sc= -1.68! K(o=-0.31!,f=-2.4) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0148) USER MOD Single : A 42 SER OG : rot 65:sc= 1.25 USER MOD Single : A 47 CYS SG : rot -25:sc= 0.00129 USER MOD Single : A 48 LYS NZ :NH3+ -162:sc= 1.16 (180deg=0.889) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 32 -9.005 2.229 -1.497 1.00 0.64 N ATOM 38 CA PHE A 32 -7.800 1.593 -2.024 1.00 0.51 C ATOM 39 C PHE A 32 -7.546 0.267 -1.317 1.00 0.49 C ATOM 40 O PHE A 32 -6.932 0.225 -0.252 1.00 0.67 O ATOM 41 CB PHE A 32 -6.578 2.510 -1.868 1.00 0.47 C ATOM 42 CG PHE A 32 -6.630 3.737 -2.736 1.00 0.76 C ATOM 43 CD1 PHE A 32 -6.209 3.680 -4.053 1.00 0.89 C ATOM 44 CD2 PHE A 32 -7.116 4.937 -2.241 1.00 1.21 C ATOM 45 CE1 PHE A 32 -6.271 4.797 -4.862 1.00 1.27 C ATOM 46 CE2 PHE A 32 -7.177 6.057 -3.047 1.00 1.69 C ATOM 47 CZ PHE A 32 -6.756 5.987 -4.359 1.00 1.68 C ATOM 0 HA PHE A 32 -7.958 1.407 -3.086 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.495 2.816 -0.825 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -5.677 1.944 -2.107 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -5.828 2.752 -4.452 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -7.450 4.997 -1.216 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -5.940 4.739 -5.888 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -7.554 6.988 -2.650 1.00 1.69 H new ATOM 0 HZ PHE A 32 -6.806 6.861 -4.991 1.00 1.68 H new ATOM 57 N SER A 33 -8.032 -0.810 -1.907 1.00 0.69 N ATOM 58 CA SER A 33 -7.878 -2.132 -1.327 1.00 0.73 C ATOM 59 C SER A 33 -6.744 -2.885 -2.025 1.00 0.80 C ATOM 60 O SER A 33 -6.921 -3.429 -3.117 1.00 1.06 O ATOM 61 CB SER A 33 -9.200 -2.899 -1.447 1.00 0.83 C ATOM 62 OG SER A 33 -9.156 -4.145 -0.768 1.00 1.39 O ATOM 0 H SER A 33 -8.539 -0.795 -2.792 1.00 0.69 H new ATOM 0 HA SER A 33 -7.621 -2.039 -0.272 1.00 0.73 H new ATOM 0 HB2 SER A 33 -10.009 -2.293 -1.040 1.00 0.83 H new ATOM 0 HB3 SER A 33 -9.427 -3.068 -2.500 1.00 0.83 H new ATOM 0 HG SER A 33 -10.017 -4.602 -0.867 1.00 1.39 H new ATOM 68 N CYS A 34 -5.577 -2.898 -1.387 1.00 0.68 N ATOM 69 CA CYS A 34 -4.407 -3.575 -1.934 1.00 0.74 C ATOM 70 C CYS A 34 -4.649 -5.079 -1.975 1.00 0.63 C ATOM 71 O CYS A 34 -5.156 -5.667 -1.018 1.00 0.67 O ATOM 72 CB CYS A 34 -3.180 -3.262 -1.086 1.00 0.78 C ATOM 73 SG CYS A 34 -1.633 -3.963 -1.700 1.00 0.93 S ATOM 0 H CYS A 34 -5.417 -2.445 -0.487 1.00 0.68 H new ATOM 0 HA CYS A 34 -4.232 -3.219 -2.949 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -3.070 -2.180 -1.018 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -3.352 -3.629 -0.074 1.00 0.78 H new ATOM 0 HG CYS A 34 -0.643 -3.192 -1.361 1.00 0.93 H new ATOM 78 N ARG A 35 -4.269 -5.693 -3.077 1.00 0.74 N ATOM 79 CA ARG A 35 -4.621 -7.076 -3.342 1.00 0.80 C ATOM 80 C ARG A 35 -3.569 -8.048 -2.802 1.00 0.65 C ATOM 81 O ARG A 35 -3.903 -9.132 -2.324 1.00 0.74 O ATOM 82 CB ARG A 35 -4.791 -7.260 -4.850 1.00 1.19 C ATOM 83 CG ARG A 35 -5.450 -8.565 -5.254 1.00 1.95 C ATOM 84 CD ARG A 35 -5.658 -8.617 -6.756 1.00 2.45 C ATOM 85 NE ARG A 35 -6.446 -7.480 -7.234 1.00 3.17 N ATOM 86 CZ ARG A 35 -6.462 -7.059 -8.498 1.00 3.95 C ATOM 87 NH1 ARG A 35 -5.732 -7.678 -9.421 1.00 4.08 N ATOM 88 NH2 ARG A 35 -7.202 -6.011 -8.836 1.00 4.92 N ATOM 0 H ARG A 35 -3.712 -5.253 -3.810 1.00 0.74 H new ATOM 0 HA ARG A 35 -5.555 -7.301 -2.827 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -5.384 -6.432 -5.240 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -3.811 -7.201 -5.323 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -4.830 -9.404 -4.938 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -6.409 -8.667 -4.745 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -4.690 -8.625 -7.257 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -6.162 -9.546 -7.021 1.00 2.45 H new ATOM 0 HE ARG A 35 -7.019 -6.978 -6.556 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -5.156 -8.479 -9.163 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -5.748 -7.352 -10.387 1.00 4.08 H new ATOM 0 HH21 ARG A 35 -7.757 -5.529 -8.129 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -7.216 -5.687 -9.803 1.00 4.92 H new ATOM 102 N GLU A 36 -2.301 -7.658 -2.864 1.00 0.65 N ATOM 103 CA GLU A 36 -1.215 -8.570 -2.515 1.00 0.71 C ATOM 104 C GLU A 36 -1.063 -8.729 -0.999 1.00 0.60 C ATOM 105 O GLU A 36 -0.710 -9.808 -0.526 1.00 0.70 O ATOM 106 CB GLU A 36 0.105 -8.119 -3.175 1.00 0.98 C ATOM 107 CG GLU A 36 0.968 -7.181 -2.340 1.00 0.90 C ATOM 108 CD GLU A 36 1.982 -7.927 -1.488 1.00 1.75 C ATOM 109 OE1 GLU A 36 2.910 -8.541 -2.057 1.00 2.03 O ATOM 110 OE2 GLU A 36 1.855 -7.907 -0.251 1.00 2.64 O ATOM 0 H GLU A 36 -2.000 -6.726 -3.150 1.00 0.65 H new ATOM 0 HA GLU A 36 -1.471 -9.555 -2.906 1.00 0.71 H new ATOM 0 HB2 GLU A 36 0.691 -9.005 -3.417 1.00 0.98 H new ATOM 0 HB3 GLU A 36 -0.130 -7.625 -4.118 1.00 0.98 H new ATOM 0 HG2 GLU A 36 1.492 -6.490 -3.000 1.00 0.90 H new ATOM 0 HG3 GLU A 36 0.327 -6.581 -1.694 1.00 0.90 H new ATOM 117 N CYS A 37 -1.340 -7.678 -0.229 1.00 0.52 N ATOM 118 CA CYS A 37 -1.154 -7.767 1.219 1.00 0.55 C ATOM 119 C CYS A 37 -2.493 -7.769 1.948 1.00 0.43 C ATOM 120 O CYS A 37 -2.546 -7.865 3.177 1.00 0.52 O ATOM 121 CB CYS A 37 -0.260 -6.637 1.737 1.00 0.69 C ATOM 122 SG CYS A 37 -1.001 -4.991 1.705 1.00 0.89 S ATOM 0 H CYS A 37 -1.684 -6.780 -0.569 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.654 -8.713 1.425 1.00 0.55 H new ATOM 0 HB2 CYS A 37 0.031 -6.867 2.762 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.654 -6.618 1.143 1.00 0.69 H new ATOM 0 HG CYS A 37 -1.220 -4.638 0.473 1.00 0.89 H new ATOM 127 N SER A 38 -3.565 -7.646 1.172 1.00 0.37 N ATOM 128 CA SER A 38 -4.935 -7.721 1.684 1.00 0.40 C ATOM 129 C SER A 38 -5.257 -6.561 2.630 1.00 0.32 C ATOM 130 O SER A 38 -6.251 -6.597 3.356 1.00 0.45 O ATOM 131 CB SER A 38 -5.160 -9.062 2.393 1.00 0.59 C ATOM 132 OG SER A 38 -4.765 -10.142 1.564 1.00 1.35 O ATOM 0 H SER A 38 -3.511 -7.491 0.165 1.00 0.37 H new ATOM 0 HA SER A 38 -5.610 -7.644 0.832 1.00 0.40 H new ATOM 0 HB2 SER A 38 -4.593 -9.086 3.324 1.00 0.59 H new ATOM 0 HB3 SER A 38 -6.212 -9.167 2.658 1.00 0.59 H new ATOM 0 HG SER A 38 -4.915 -10.988 2.035 1.00 1.35 H new ATOM 138 N LYS A 39 -4.420 -5.534 2.623 1.00 0.24 N ATOM 139 CA LYS A 39 -4.637 -4.377 3.477 1.00 0.30 C ATOM 140 C LYS A 39 -5.255 -3.234 2.681 1.00 0.34 C ATOM 141 O LYS A 39 -4.691 -2.782 1.682 1.00 0.62 O ATOM 142 CB LYS A 39 -3.321 -3.930 4.125 1.00 0.43 C ATOM 143 CG LYS A 39 -3.453 -2.682 4.989 1.00 1.14 C ATOM 144 CD LYS A 39 -4.520 -2.841 6.064 1.00 1.45 C ATOM 145 CE LYS A 39 -4.689 -1.570 6.877 1.00 2.19 C ATOM 146 NZ LYS A 39 -3.520 -1.311 7.754 1.00 2.95 N ATOM 0 H LYS A 39 -3.587 -5.479 2.037 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.331 -4.661 4.269 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -2.933 -4.745 4.737 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -2.587 -3.742 3.342 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -2.494 -2.464 5.460 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -3.699 -1.828 4.357 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -5.470 -3.105 5.598 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -4.250 -3.664 6.726 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -4.831 -0.725 6.203 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -5.589 -1.647 7.486 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -3.705 -0.472 8.341 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -3.358 -2.134 8.368 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -2.677 -1.145 7.168 1.00 2.95 H new ATOM 160 N ALA A 40 -6.417 -2.783 3.123 1.00 0.27 N ATOM 161 CA ALA A 40 -7.102 -1.678 2.477 1.00 0.30 C ATOM 162 C ALA A 40 -6.794 -0.362 3.182 1.00 0.27 C ATOM 163 O ALA A 40 -6.665 -0.316 4.408 1.00 0.46 O ATOM 164 CB ALA A 40 -8.602 -1.929 2.452 1.00 0.44 C ATOM 0 H ALA A 40 -6.907 -3.168 3.931 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.742 -1.606 1.451 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -9.103 -1.092 1.965 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.808 -2.846 1.901 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -8.971 -2.028 3.473 1.00 0.44 H new ATOM 170 N PHE A 41 -6.667 0.701 2.404 1.00 0.21 N ATOM 171 CA PHE A 41 -6.396 2.021 2.948 1.00 0.22 C ATOM 172 C PHE A 41 -7.463 3.014 2.513 1.00 0.26 C ATOM 173 O PHE A 41 -7.960 2.965 1.387 1.00 0.40 O ATOM 174 CB PHE A 41 -5.020 2.517 2.502 1.00 0.31 C ATOM 175 CG PHE A 41 -3.876 1.757 3.109 1.00 0.52 C ATOM 176 CD1 PHE A 41 -3.349 2.129 4.333 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.326 0.667 2.450 1.00 0.69 C ATOM 178 CE1 PHE A 41 -2.295 1.431 4.889 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.273 -0.035 3.002 1.00 0.88 C ATOM 180 CZ PHE A 41 -1.759 0.355 4.237 1.00 0.96 C ATOM 0 H PHE A 41 -6.748 0.674 1.388 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.410 1.942 4.035 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -4.954 2.449 1.416 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -4.922 3.571 2.762 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -3.766 2.975 4.859 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.726 0.364 1.494 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -1.892 1.736 5.843 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -1.851 -0.881 2.480 1.00 0.88 H new ATOM 0 HZ PHE A 41 -0.939 -0.191 4.679 1.00 0.96 H new ATOM 190 N SER A 42 -7.812 3.911 3.421 1.00 0.32 N ATOM 191 CA SER A 42 -8.781 4.954 3.141 1.00 0.42 C ATOM 192 C SER A 42 -8.106 6.142 2.470 1.00 0.33 C ATOM 193 O SER A 42 -8.759 6.993 1.869 1.00 0.43 O ATOM 194 CB SER A 42 -9.442 5.392 4.449 1.00 0.62 C ATOM 195 OG SER A 42 -8.463 5.661 5.445 1.00 1.65 O ATOM 0 H SER A 42 -7.433 3.936 4.368 1.00 0.32 H new ATOM 0 HA SER A 42 -9.540 4.565 2.462 1.00 0.42 H new ATOM 0 HB2 SER A 42 -10.045 6.283 4.276 1.00 0.62 H new ATOM 0 HB3 SER A 42 -10.118 4.612 4.799 1.00 0.62 H new ATOM 0 HG SER A 42 -7.923 6.432 5.173 1.00 1.65 H new ATOM 201 N ASP A 43 -6.787 6.178 2.563 1.00 0.22 N ATOM 202 CA ASP A 43 -6.021 7.318 2.098 1.00 0.20 C ATOM 203 C ASP A 43 -5.017 6.888 1.040 1.00 0.16 C ATOM 204 O ASP A 43 -4.200 5.995 1.268 1.00 0.16 O ATOM 205 CB ASP A 43 -5.297 7.972 3.278 1.00 0.26 C ATOM 206 CG ASP A 43 -6.248 8.657 4.243 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.994 7.944 4.945 1.00 1.28 O ATOM 208 OD2 ASP A 43 -6.261 9.908 4.294 1.00 1.54 O ATOM 0 H ASP A 43 -6.224 5.425 2.959 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.703 8.042 1.652 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.726 7.214 3.814 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.581 8.702 2.900 1.00 0.26 H new ATOM 213 N PRO A 44 -5.080 7.523 -0.140 1.00 0.23 N ATOM 214 CA PRO A 44 -4.199 7.207 -1.269 1.00 0.27 C ATOM 215 C PRO A 44 -2.725 7.395 -0.940 1.00 0.22 C ATOM 216 O PRO A 44 -1.877 6.668 -1.450 1.00 0.26 O ATOM 217 CB PRO A 44 -4.627 8.188 -2.367 1.00 0.38 C ATOM 218 CG PRO A 44 -5.413 9.245 -1.675 1.00 0.52 C ATOM 219 CD PRO A 44 -6.034 8.590 -0.476 1.00 0.33 C ATOM 0 HA PRO A 44 -4.294 6.160 -1.558 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.760 8.612 -2.873 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -5.227 7.688 -3.127 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -4.772 10.074 -1.377 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.178 9.655 -2.334 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -6.157 9.293 0.348 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -7.022 8.189 -0.703 1.00 0.33 H new ATOM 227 N ALA A 45 -2.419 8.349 -0.070 1.00 0.21 N ATOM 228 CA ALA A 45 -1.034 8.617 0.291 1.00 0.24 C ATOM 229 C ALA A 45 -0.592 7.682 1.402 1.00 0.21 C ATOM 230 O ALA A 45 0.597 7.431 1.590 1.00 0.25 O ATOM 231 CB ALA A 45 -0.842 10.065 0.703 1.00 0.35 C ATOM 0 H ALA A 45 -3.104 8.945 0.395 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.414 8.438 -0.587 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.202 10.233 0.966 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -1.117 10.718 -0.125 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.473 10.285 1.564 1.00 0.35 H new ATOM 237 N ALA A 46 -1.566 7.160 2.128 1.00 0.19 N ATOM 238 CA ALA A 46 -1.307 6.162 3.146 1.00 0.24 C ATOM 239 C ALA A 46 -0.929 4.850 2.477 1.00 0.24 C ATOM 240 O ALA A 46 -0.014 4.155 2.915 1.00 0.29 O ATOM 241 CB ALA A 46 -2.528 5.991 4.032 1.00 0.31 C ATOM 0 H ALA A 46 -2.549 7.414 2.028 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.479 6.485 3.776 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.322 5.239 4.794 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.764 6.940 4.514 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.376 5.671 3.426 1.00 0.31 H new ATOM 247 N CYS A 47 -1.626 4.538 1.389 1.00 0.23 N ATOM 248 CA CYS A 47 -1.298 3.374 0.581 1.00 0.31 C ATOM 249 C CYS A 47 -0.012 3.630 -0.190 1.00 0.30 C ATOM 250 O CYS A 47 0.711 2.704 -0.536 1.00 0.39 O ATOM 251 CB CYS A 47 -2.440 3.054 -0.393 1.00 0.39 C ATOM 252 SG CYS A 47 -2.220 1.512 -1.315 1.00 1.02 S ATOM 0 H CYS A 47 -2.422 5.077 1.048 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.158 2.518 1.241 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.374 3.000 0.166 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.539 3.877 -1.101 1.00 0.39 H new ATOM 0 HG CYS A 47 -0.954 1.226 -1.387 1.00 1.02 H new ATOM 258 N LYS A 48 0.278 4.904 -0.439 1.00 0.27 N ATOM 259 CA LYS A 48 1.478 5.290 -1.172 1.00 0.30 C ATOM 260 C LYS A 48 2.721 5.081 -0.310 1.00 0.26 C ATOM 261 O LYS A 48 3.760 4.609 -0.784 1.00 0.31 O ATOM 262 CB LYS A 48 1.369 6.745 -1.634 1.00 0.36 C ATOM 263 CG LYS A 48 2.529 7.192 -2.506 1.00 0.61 C ATOM 264 CD LYS A 48 2.163 8.399 -3.352 1.00 1.43 C ATOM 265 CE LYS A 48 1.051 8.071 -4.340 1.00 1.99 C ATOM 266 NZ LYS A 48 1.423 6.952 -5.251 1.00 2.37 N ATOM 0 H LYS A 48 -0.304 5.688 -0.143 1.00 0.27 H new ATOM 0 HA LYS A 48 1.570 4.657 -2.054 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.439 6.874 -2.187 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.312 7.392 -0.759 1.00 0.36 H new ATOM 0 HG2 LYS A 48 3.385 7.435 -1.876 1.00 0.61 H new ATOM 0 HG3 LYS A 48 2.834 6.371 -3.155 1.00 0.61 H new ATOM 0 HD2 LYS A 48 1.846 9.216 -2.704 1.00 1.43 H new ATOM 0 HD3 LYS A 48 3.043 8.745 -3.894 1.00 1.43 H new ATOM 0 HE2 LYS A 48 0.146 7.807 -3.792 1.00 1.99 H new ATOM 0 HE3 LYS A 48 0.819 8.957 -4.931 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 0.797 6.958 -6.081 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 2.409 7.069 -5.560 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 1.323 6.047 -4.748 1.00 2.37 H new ATOM 280 N ALA A 49 2.607 5.417 0.967 1.00 0.24 N ATOM 281 CA ALA A 49 3.673 5.130 1.920 1.00 0.25 C ATOM 282 C ALA A 49 3.828 3.622 2.064 1.00 0.23 C ATOM 283 O ALA A 49 4.928 3.098 2.263 1.00 0.23 O ATOM 284 CB ALA A 49 3.370 5.775 3.263 1.00 0.31 C ATOM 0 H ALA A 49 1.794 5.885 1.366 1.00 0.24 H new ATOM 0 HA ALA A 49 4.610 5.548 1.553 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.175 5.552 3.964 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.287 6.855 3.138 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.431 5.382 3.652 1.00 0.31 H new ATOM 290 N HIS A 50 2.706 2.935 1.929 1.00 0.32 N ATOM 291 CA HIS A 50 2.677 1.487 1.973 1.00 0.39 C ATOM 292 C HIS A 50 3.293 0.893 0.700 1.00 0.37 C ATOM 293 O HIS A 50 3.828 -0.215 0.722 1.00 0.43 O ATOM 294 CB HIS A 50 1.238 1.008 2.178 1.00 0.51 C ATOM 295 CG HIS A 50 1.082 -0.479 2.170 1.00 0.43 C ATOM 296 ND1 HIS A 50 1.501 -1.303 3.185 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.554 -1.285 1.226 1.00 0.44 C ATOM 298 CE1 HIS A 50 1.228 -2.560 2.834 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.646 -2.606 1.643 1.00 0.58 N ATOM 0 H HIS A 50 1.793 3.366 1.786 1.00 0.32 H new ATOM 0 HA HIS A 50 3.278 1.141 2.814 1.00 0.39 H new ATOM 0 HB2 HIS A 50 0.869 1.396 3.127 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.610 1.433 1.395 1.00 0.51 H new ATOM 0 HD2 HIS A 50 0.126 -0.954 0.291 1.00 0.44 H new ATOM 0 HE1 HIS A 50 1.451 -3.426 3.439 1.00 0.81 H new ATOM 0 HE2 HIS A 50 0.332 -3.436 1.140 1.00 0.58 H new ATOM 307 N GLU A 51 3.227 1.629 -0.406 1.00 0.40 N ATOM 308 CA GLU A 51 3.932 1.227 -1.621 1.00 0.51 C ATOM 309 C GLU A 51 5.416 1.108 -1.317 1.00 0.34 C ATOM 310 O GLU A 51 6.096 0.193 -1.786 1.00 0.35 O ATOM 311 CB GLU A 51 3.727 2.237 -2.756 1.00 0.80 C ATOM 312 CG GLU A 51 2.289 2.367 -3.229 1.00 1.63 C ATOM 313 CD GLU A 51 2.155 3.321 -4.399 1.00 2.52 C ATOM 314 OE1 GLU A 51 2.107 4.545 -4.168 1.00 3.27 O ATOM 315 OE2 GLU A 51 2.089 2.855 -5.557 1.00 2.84 O ATOM 0 H GLU A 51 2.699 2.498 -0.487 1.00 0.40 H new ATOM 0 HA GLU A 51 3.528 0.269 -1.947 1.00 0.51 H new ATOM 0 HB2 GLU A 51 4.077 3.214 -2.424 1.00 0.80 H new ATOM 0 HB3 GLU A 51 4.350 1.946 -3.602 1.00 0.80 H new ATOM 0 HG2 GLU A 51 1.913 1.385 -3.518 1.00 1.63 H new ATOM 0 HG3 GLU A 51 1.667 2.716 -2.405 1.00 1.63 H new ATOM 322 N LYS A 52 5.898 2.023 -0.483 1.00 0.31 N ATOM 323 CA LYS A 52 7.302 2.050 -0.097 1.00 0.39 C ATOM 324 C LYS A 52 7.627 0.963 0.928 1.00 0.35 C ATOM 325 O LYS A 52 8.791 0.739 1.250 1.00 0.57 O ATOM 326 CB LYS A 52 7.674 3.424 0.462 1.00 0.51 C ATOM 327 CG LYS A 52 7.439 4.564 -0.515 1.00 0.81 C ATOM 328 CD LYS A 52 7.916 5.894 0.050 1.00 1.63 C ATOM 329 CE LYS A 52 7.207 6.239 1.350 1.00 2.12 C ATOM 330 NZ LYS A 52 7.706 7.510 1.938 1.00 2.90 N ATOM 0 H LYS A 52 5.333 2.759 -0.060 1.00 0.31 H new ATOM 0 HA LYS A 52 7.892 1.854 -0.992 1.00 0.39 H new ATOM 0 HB2 LYS A 52 7.095 3.607 1.367 1.00 0.51 H new ATOM 0 HB3 LYS A 52 8.725 3.416 0.752 1.00 0.51 H new ATOM 0 HG2 LYS A 52 7.961 4.357 -1.449 1.00 0.81 H new ATOM 0 HG3 LYS A 52 6.377 4.628 -0.751 1.00 0.81 H new ATOM 0 HD2 LYS A 52 8.991 5.852 0.222 1.00 1.63 H new ATOM 0 HD3 LYS A 52 7.741 6.684 -0.681 1.00 1.63 H new ATOM 0 HE2 LYS A 52 6.135 6.320 1.168 1.00 2.12 H new ATOM 0 HE3 LYS A 52 7.348 5.429 2.066 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 7.196 7.707 2.823 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 8.723 7.425 2.137 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 7.548 8.289 1.267 1.00 2.90 H new ATOM 344 N THR A 53 6.605 0.299 1.460 1.00 0.24 N ATOM 345 CA THR A 53 6.844 -0.837 2.347 1.00 0.38 C ATOM 346 C THR A 53 6.848 -2.143 1.550 1.00 0.35 C ATOM 347 O THR A 53 7.444 -3.139 1.964 1.00 0.49 O ATOM 348 CB THR A 53 5.820 -0.922 3.503 1.00 0.52 C ATOM 349 OG1 THR A 53 4.503 -1.195 3.010 1.00 0.58 O ATOM 350 CG2 THR A 53 5.803 0.374 4.297 1.00 0.58 C ATOM 0 H THR A 53 5.623 0.521 1.298 1.00 0.24 H new ATOM 0 HA THR A 53 7.823 -0.681 2.800 1.00 0.38 H new ATOM 0 HB THR A 53 6.127 -1.741 4.153 1.00 0.52 H new ATOM 0 HG1 THR A 53 4.500 -1.131 2.032 1.00 0.58 H new ATOM 0 HG21 THR A 53 5.077 0.296 5.106 1.00 0.58 H new ATOM 0 HG22 THR A 53 6.793 0.558 4.715 1.00 0.58 H new ATOM 0 HG23 THR A 53 5.527 1.199 3.641 1.00 0.58 H new ATOM 358 N HIS A 54 6.183 -2.132 0.394 1.00 0.25 N ATOM 359 CA HIS A 54 6.258 -3.260 -0.528 1.00 0.32 C ATOM 360 C HIS A 54 7.582 -3.211 -1.273 1.00 0.38 C ATOM 361 O HIS A 54 8.231 -4.237 -1.483 1.00 0.55 O ATOM 362 CB HIS A 54 5.085 -3.264 -1.519 1.00 0.41 C ATOM 363 CG HIS A 54 3.815 -3.840 -0.964 1.00 0.52 C ATOM 364 ND1 HIS A 54 3.762 -4.683 0.123 1.00 0.87 N ATOM 365 CD2 HIS A 54 2.529 -3.691 -1.382 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.477 -5.011 0.327 1.00 0.81 C ATOM 367 NE2 HIS A 54 1.687 -4.439 -0.558 1.00 0.87 N ATOM 0 H HIS A 54 5.593 -1.362 0.078 1.00 0.25 H new ATOM 0 HA HIS A 54 6.194 -4.182 0.050 1.00 0.32 H new ATOM 0 HB2 HIS A 54 4.895 -2.241 -1.845 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.373 -3.832 -2.404 1.00 0.41 H new ATOM 0 HD2 HIS A 54 2.210 -3.089 -2.220 1.00 1.00 H new ATOM 0 HE1 HIS A 54 2.134 -5.662 1.117 1.00 0.81 H new ATOM 0 HE2 HIS A 54 0.673 -4.525 -0.627 1.00 0.87 H new ATOM 375 N SER A 55 7.982 -2.007 -1.655 1.00 0.41 N ATOM 376 CA SER A 55 9.298 -1.773 -2.227 1.00 0.54 C ATOM 377 C SER A 55 10.130 -0.940 -1.247 1.00 0.60 C ATOM 378 O SER A 55 10.150 0.288 -1.320 1.00 0.69 O ATOM 379 CB SER A 55 9.162 -1.063 -3.575 1.00 0.68 C ATOM 380 OG SER A 55 8.326 -1.804 -4.455 1.00 1.40 O ATOM 0 H SER A 55 7.406 -1.169 -1.577 1.00 0.41 H new ATOM 0 HA SER A 55 9.804 -2.723 -2.397 1.00 0.54 H new ATOM 0 HB2 SER A 55 8.747 -0.066 -3.426 1.00 0.68 H new ATOM 0 HB3 SER A 55 10.147 -0.934 -4.024 1.00 0.68 H new ATOM 0 HG SER A 55 8.251 -1.332 -5.310 1.00 1.40 H new ATOM 386 N PRO A 56 10.824 -1.624 -0.316 1.00 0.63 N ATOM 387 CA PRO A 56 11.510 -0.991 0.829 1.00 0.77 C ATOM 388 C PRO A 56 12.502 0.102 0.430 1.00 0.88 C ATOM 389 O PRO A 56 13.184 0.006 -0.593 1.00 1.01 O ATOM 390 CB PRO A 56 12.254 -2.160 1.482 1.00 0.91 C ATOM 391 CG PRO A 56 11.489 -3.369 1.073 1.00 0.90 C ATOM 392 CD PRO A 56 11.002 -3.086 -0.316 1.00 0.64 C ATOM 0 HA PRO A 56 10.797 -0.483 1.478 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.288 -2.211 1.141 1.00 0.91 H new ATOM 0 HB3 PRO A 56 12.281 -2.056 2.567 1.00 0.91 H new ATOM 0 HG2 PRO A 56 12.120 -4.258 1.094 1.00 0.90 H new ATOM 0 HG3 PRO A 56 10.656 -3.554 1.751 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.723 -3.404 -1.069 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.068 -3.606 -0.529 1.00 0.64 H new