USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 210 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 141 CYS SG : rot 37:sc= 0.45 USER MOD Set 1.2: A 144 CYS SG : rot -45:sc= 0.459 USER MOD Set 1.3: A 157 HIS : no HD1:sc= -0.762 K(o=-0.87,f=-5.8!) USER MOD Set 1.4: A 161 HIS : no HD1:sc= -1.01 K(o=-0.87,f=-3.2) USER MOD Set 2.1: A 137 LYS NZ :NH3+ 154:sc= 0.26 (180deg=-0.343) USER MOD Set 2.2: A 147 SER OG : rot -178:sc= -0.315 USER MOD Single : A 139 TYR OH : rot 180:sc= -0.518 USER MOD Single : A 140 GLN : amide:sc= 0.179 X(o=0.18,f=-0.00017) USER MOD Single : A 142 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 146 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 149 SER OG : rot 180:sc= 0 USER MOD Single : A 150 GLN : amide:sc= -1.11 K(o=-1.1,f=-2.4) USER MOD Single : A 153 SER OG : rot 180:sc= -0.482 USER MOD Single : A 162 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N GLU A 136 -9.503 8.273 8.641 1.00 0.00 N ATOM 67 CA GLU A 136 -9.483 6.817 8.582 1.00 0.00 C ATOM 68 C GLU A 136 -9.789 6.325 7.170 1.00 0.00 C ATOM 69 O GLU A 136 -10.287 7.077 6.333 1.00 0.00 O ATOM 70 CB GLU A 136 -10.494 6.229 9.569 1.00 0.00 C ATOM 71 CG GLU A 136 -11.939 6.530 9.211 1.00 0.00 C ATOM 72 CD GLU A 136 -12.925 5.833 10.128 1.00 0.00 C ATOM 73 OE1 GLU A 136 -12.579 4.759 10.663 1.00 0.00 O ATOM 74 OE2 GLU A 136 -14.041 6.361 10.312 1.00 0.00 O ATOM 0 HA GLU A 136 -8.482 6.482 8.856 1.00 0.00 H new ATOM 0 HB2 GLU A 136 -10.357 5.149 9.616 1.00 0.00 H new ATOM 0 HB3 GLU A 136 -10.286 6.620 10.565 1.00 0.00 H new ATOM 0 HG2 GLU A 136 -12.104 7.606 9.257 1.00 0.00 H new ATOM 0 HG3 GLU A 136 -12.126 6.223 8.182 1.00 0.00 H new ATOM 81 N LYS A 137 -9.487 5.057 6.913 1.00 0.00 N ATOM 82 CA LYS A 137 -9.730 4.462 5.604 1.00 0.00 C ATOM 83 C LYS A 137 -10.713 3.300 5.708 1.00 0.00 C ATOM 84 O LYS A 137 -10.867 2.679 6.760 1.00 0.00 O ATOM 85 CB LYS A 137 -8.415 3.978 4.989 1.00 0.00 C ATOM 86 CG LYS A 137 -7.498 5.106 4.548 1.00 0.00 C ATOM 87 CD LYS A 137 -6.448 4.618 3.564 1.00 0.00 C ATOM 88 CE LYS A 137 -5.464 5.722 3.206 1.00 0.00 C ATOM 89 NZ LYS A 137 -4.722 6.212 4.400 1.00 0.00 N ATOM 0 H LYS A 137 -9.073 4.421 7.595 1.00 0.00 H new ATOM 0 HA LYS A 137 -10.165 5.226 4.961 1.00 0.00 H new ATOM 0 HB2 LYS A 137 -7.890 3.358 5.716 1.00 0.00 H new ATOM 0 HB3 LYS A 137 -8.637 3.344 4.130 1.00 0.00 H new ATOM 0 HG2 LYS A 137 -8.089 5.898 4.088 1.00 0.00 H new ATOM 0 HG3 LYS A 137 -7.008 5.540 5.420 1.00 0.00 H new ATOM 0 HD2 LYS A 137 -5.909 3.774 3.994 1.00 0.00 H new ATOM 0 HD3 LYS A 137 -6.936 4.256 2.659 1.00 0.00 H new ATOM 0 HE2 LYS A 137 -4.756 5.351 2.465 1.00 0.00 H new ATOM 0 HE3 LYS A 137 -6.001 6.552 2.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 137 -3.806 6.604 4.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 137 -5.278 6.952 4.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 137 -4.563 5.423 5.058 1.00 0.00 H new ATOM 103 N PRO A 138 -11.393 2.997 4.592 1.00 0.00 N ATOM 104 CA PRO A 138 -12.370 1.907 4.533 1.00 0.00 C ATOM 105 C PRO A 138 -11.714 0.534 4.623 1.00 0.00 C ATOM 106 O PRO A 138 -12.387 -0.474 4.839 1.00 0.00 O ATOM 107 CB PRO A 138 -13.029 2.096 3.164 1.00 0.00 C ATOM 108 CG PRO A 138 -12.008 2.809 2.347 1.00 0.00 C ATOM 109 CD PRO A 138 -11.259 3.696 3.303 1.00 0.00 C ATOM 0 HA PRO A 138 -13.070 1.942 5.368 1.00 0.00 H new ATOM 0 HB2 PRO A 138 -13.295 1.138 2.717 1.00 0.00 H new ATOM 0 HB3 PRO A 138 -13.948 2.677 3.244 1.00 0.00 H new ATOM 0 HG2 PRO A 138 -11.335 2.103 1.861 1.00 0.00 H new ATOM 0 HG3 PRO A 138 -12.479 3.395 1.558 1.00 0.00 H new ATOM 0 HD2 PRO A 138 -10.214 3.808 3.013 1.00 0.00 H new ATOM 0 HD3 PRO A 138 -11.688 4.697 3.342 1.00 0.00 H new ATOM 117 N TYR A 139 -10.396 0.501 4.457 1.00 0.00 N ATOM 118 CA TYR A 139 -9.649 -0.749 4.517 1.00 0.00 C ATOM 119 C TYR A 139 -8.449 -0.622 5.451 1.00 0.00 C ATOM 120 O TYR A 139 -7.850 0.447 5.567 1.00 0.00 O ATOM 121 CB TYR A 139 -9.180 -1.156 3.119 1.00 0.00 C ATOM 122 CG TYR A 139 -10.286 -1.162 2.088 1.00 0.00 C ATOM 123 CD1 TYR A 139 -11.244 -2.169 2.074 1.00 0.00 C ATOM 124 CD2 TYR A 139 -10.373 -0.163 1.127 1.00 0.00 C ATOM 125 CE1 TYR A 139 -12.256 -2.179 1.134 1.00 0.00 C ATOM 126 CE2 TYR A 139 -11.382 -0.164 0.184 1.00 0.00 C ATOM 127 CZ TYR A 139 -12.321 -1.175 0.191 1.00 0.00 C ATOM 128 OH TYR A 139 -13.327 -1.181 -0.748 1.00 0.00 O ATOM 0 H TYR A 139 -9.823 1.326 4.280 1.00 0.00 H new ATOM 0 HA TYR A 139 -10.312 -1.520 4.909 1.00 0.00 H new ATOM 0 HB2 TYR A 139 -8.396 -0.472 2.794 1.00 0.00 H new ATOM 0 HB3 TYR A 139 -8.736 -2.150 3.169 1.00 0.00 H new ATOM 0 HD1 TYR A 139 -11.196 -2.957 2.811 1.00 0.00 H new ATOM 0 HD2 TYR A 139 -9.639 0.629 1.117 1.00 0.00 H new ATOM 0 HE1 TYR A 139 -12.992 -2.969 1.138 1.00 0.00 H new ATOM 0 HE2 TYR A 139 -11.436 0.622 -0.555 1.00 0.00 H new ATOM 0 HH TYR A 139 -13.229 -0.404 -1.337 1.00 0.00 H new ATOM 138 N GLN A 140 -8.104 -1.721 6.114 1.00 0.00 N ATOM 139 CA GLN A 140 -6.976 -1.733 7.038 1.00 0.00 C ATOM 140 C GLN A 140 -6.369 -3.129 7.138 1.00 0.00 C ATOM 141 O GLN A 140 -7.071 -4.105 7.402 1.00 0.00 O ATOM 142 CB GLN A 140 -7.418 -1.256 8.422 1.00 0.00 C ATOM 143 CG GLN A 140 -6.284 -1.183 9.431 1.00 0.00 C ATOM 144 CD GLN A 140 -6.666 -1.756 10.782 1.00 0.00 C ATOM 145 OE1 GLN A 140 -7.703 -1.407 11.346 1.00 0.00 O ATOM 146 NE2 GLN A 140 -5.828 -2.641 11.309 1.00 0.00 N ATOM 0 H GLN A 140 -8.589 -2.614 6.029 1.00 0.00 H new ATOM 0 HA GLN A 140 -6.216 -1.053 6.653 1.00 0.00 H new ATOM 0 HB2 GLN A 140 -7.874 -0.271 8.329 1.00 0.00 H new ATOM 0 HB3 GLN A 140 -8.187 -1.929 8.801 1.00 0.00 H new ATOM 0 HG2 GLN A 140 -5.421 -1.724 9.042 1.00 0.00 H new ATOM 0 HG3 GLN A 140 -5.979 -0.144 9.555 1.00 0.00 H new ATOM 0 HE21 GLN A 140 -4.979 -2.902 10.807 1.00 0.00 H new ATOM 0 HE22 GLN A 140 -6.033 -3.060 12.216 1.00 0.00 H new ATOM 155 N CYS A 141 -5.060 -3.216 6.924 1.00 0.00 N ATOM 156 CA CYS A 141 -4.358 -4.492 6.989 1.00 0.00 C ATOM 157 C CYS A 141 -4.355 -5.040 8.413 1.00 0.00 C ATOM 158 O CYS A 141 -4.142 -4.300 9.374 1.00 0.00 O ATOM 159 CB CYS A 141 -2.921 -4.333 6.489 1.00 0.00 C ATOM 160 SG CYS A 141 -2.053 -5.909 6.206 1.00 0.00 S ATOM 0 H CYS A 141 -4.464 -2.418 6.704 1.00 0.00 H new ATOM 0 HA CYS A 141 -4.883 -5.200 6.348 1.00 0.00 H new ATOM 0 HB2 CYS A 141 -2.932 -3.765 5.559 1.00 0.00 H new ATOM 0 HB3 CYS A 141 -2.358 -3.746 7.215 1.00 0.00 H new ATOM 0 HG CYS A 141 -2.886 -6.783 5.724 1.00 0.00 H new ATOM 165 N LYS A 142 -4.594 -6.340 8.541 1.00 0.00 N ATOM 166 CA LYS A 142 -4.618 -6.989 9.847 1.00 0.00 C ATOM 167 C LYS A 142 -3.339 -7.787 10.081 1.00 0.00 C ATOM 168 O LYS A 142 -3.336 -8.765 10.829 1.00 0.00 O ATOM 169 CB LYS A 142 -5.834 -7.911 9.959 1.00 0.00 C ATOM 170 CG LYS A 142 -5.807 -9.076 8.984 1.00 0.00 C ATOM 171 CD LYS A 142 -6.678 -8.807 7.769 1.00 0.00 C ATOM 172 CE LYS A 142 -6.534 -9.904 6.726 1.00 0.00 C ATOM 173 NZ LYS A 142 -7.852 -10.484 6.345 1.00 0.00 N ATOM 0 H LYS A 142 -4.774 -6.966 7.756 1.00 0.00 H new ATOM 0 HA LYS A 142 -4.687 -6.213 10.609 1.00 0.00 H new ATOM 0 HB2 LYS A 142 -5.892 -8.300 10.975 1.00 0.00 H new ATOM 0 HB3 LYS A 142 -6.739 -7.327 9.789 1.00 0.00 H new ATOM 0 HG2 LYS A 142 -4.781 -9.260 8.664 1.00 0.00 H new ATOM 0 HG3 LYS A 142 -6.151 -9.980 9.486 1.00 0.00 H new ATOM 0 HD2 LYS A 142 -7.721 -8.731 8.077 1.00 0.00 H new ATOM 0 HD3 LYS A 142 -6.405 -7.848 7.330 1.00 0.00 H new ATOM 0 HE2 LYS A 142 -6.045 -9.500 5.839 1.00 0.00 H new ATOM 0 HE3 LYS A 142 -5.889 -10.692 7.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 142 -7.711 -11.228 5.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 142 -8.308 -10.892 7.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 142 -8.459 -9.737 5.950 1.00 0.00 H new ATOM 187 N GLU A 143 -2.256 -7.362 9.439 1.00 0.00 N ATOM 188 CA GLU A 143 -0.971 -8.037 9.580 1.00 0.00 C ATOM 189 C GLU A 143 0.092 -7.080 10.112 1.00 0.00 C ATOM 190 O GLU A 143 0.981 -7.478 10.865 1.00 0.00 O ATOM 191 CB GLU A 143 -0.524 -8.616 8.236 1.00 0.00 C ATOM 192 CG GLU A 143 -1.611 -9.400 7.519 1.00 0.00 C ATOM 193 CD GLU A 143 -2.213 -10.489 8.386 1.00 0.00 C ATOM 194 OE1 GLU A 143 -1.555 -10.901 9.364 1.00 0.00 O ATOM 195 OE2 GLU A 143 -3.343 -10.929 8.086 1.00 0.00 O ATOM 0 H GLU A 143 -2.242 -6.554 8.817 1.00 0.00 H new ATOM 0 HA GLU A 143 -1.094 -8.850 10.296 1.00 0.00 H new ATOM 0 HB2 GLU A 143 -0.190 -7.802 7.592 1.00 0.00 H new ATOM 0 HB3 GLU A 143 0.335 -9.267 8.398 1.00 0.00 H new ATOM 0 HG2 GLU A 143 -2.398 -8.716 7.202 1.00 0.00 H new ATOM 0 HG3 GLU A 143 -1.196 -9.848 6.616 1.00 0.00 H new ATOM 202 N CYS A 144 -0.007 -5.816 9.715 1.00 0.00 N ATOM 203 CA CYS A 144 0.945 -4.801 10.149 1.00 0.00 C ATOM 204 C CYS A 144 0.220 -3.576 10.700 1.00 0.00 C ATOM 205 O CYS A 144 0.663 -2.964 11.671 1.00 0.00 O ATOM 206 CB CYS A 144 1.851 -4.391 8.987 1.00 0.00 C ATOM 207 SG CYS A 144 0.952 -3.831 7.504 1.00 0.00 S ATOM 0 H CYS A 144 -0.738 -5.470 9.093 1.00 0.00 H new ATOM 0 HA CYS A 144 1.556 -5.228 10.944 1.00 0.00 H new ATOM 0 HB2 CYS A 144 2.513 -3.592 9.321 1.00 0.00 H new ATOM 0 HB3 CYS A 144 2.483 -5.237 8.718 1.00 0.00 H new ATOM 0 HG CYS A 144 -0.024 -4.652 7.252 1.00 0.00 H new ATOM 212 N GLY A 145 -0.898 -3.225 10.072 1.00 0.00 N ATOM 213 CA GLY A 145 -1.666 -2.075 10.513 1.00 0.00 C ATOM 214 C GLY A 145 -1.801 -1.020 9.434 1.00 0.00 C ATOM 215 O GLY A 145 -2.123 0.134 9.720 1.00 0.00 O ATOM 0 H GLY A 145 -1.285 -3.716 9.266 1.00 0.00 H new ATOM 0 HA2 GLY A 145 -2.658 -2.402 10.823 1.00 0.00 H new ATOM 0 HA3 GLY A 145 -1.187 -1.636 11.388 1.00 0.00 H new ATOM 219 N LYS A 146 -1.554 -1.413 8.189 1.00 0.00 N ATOM 220 CA LYS A 146 -1.649 -0.493 7.062 1.00 0.00 C ATOM 221 C LYS A 146 -3.105 -0.162 6.751 1.00 0.00 C ATOM 222 O LYS A 146 -4.021 -0.710 7.365 1.00 0.00 O ATOM 223 CB LYS A 146 -0.976 -1.096 5.827 1.00 0.00 C ATOM 224 CG LYS A 146 0.303 -0.385 5.422 1.00 0.00 C ATOM 225 CD LYS A 146 0.374 -0.178 3.919 1.00 0.00 C ATOM 226 CE LYS A 146 1.001 1.164 3.570 1.00 0.00 C ATOM 227 NZ LYS A 146 2.488 1.113 3.629 1.00 0.00 N ATOM 0 H LYS A 146 -1.286 -2.364 7.935 1.00 0.00 H new ATOM 0 HA LYS A 146 -1.136 0.429 7.334 1.00 0.00 H new ATOM 0 HB2 LYS A 146 -0.752 -2.145 6.021 1.00 0.00 H new ATOM 0 HB3 LYS A 146 -1.677 -1.069 4.992 1.00 0.00 H new ATOM 0 HG2 LYS A 146 0.359 0.580 5.926 1.00 0.00 H new ATOM 0 HG3 LYS A 146 1.164 -0.967 5.751 1.00 0.00 H new ATOM 0 HD2 LYS A 146 0.956 -0.981 3.467 1.00 0.00 H new ATOM 0 HD3 LYS A 146 -0.629 -0.234 3.495 1.00 0.00 H new ATOM 0 HE2 LYS A 146 0.687 1.462 2.570 1.00 0.00 H new ATOM 0 HE3 LYS A 146 0.636 1.926 4.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 146 2.877 2.046 3.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 146 2.789 0.853 4.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 146 2.838 0.404 2.953 1.00 0.00 H new ATOM 241 N SER A 147 -3.311 0.736 5.793 1.00 0.00 N ATOM 242 CA SER A 147 -4.657 1.141 5.402 1.00 0.00 C ATOM 243 C SER A 147 -4.681 1.617 3.953 1.00 0.00 C ATOM 244 O SER A 147 -3.818 2.384 3.525 1.00 0.00 O ATOM 245 CB SER A 147 -5.166 2.250 6.324 1.00 0.00 C ATOM 246 OG SER A 147 -4.667 3.514 5.925 1.00 0.00 O ATOM 0 H SER A 147 -2.564 1.197 5.273 1.00 0.00 H new ATOM 0 HA SER A 147 -5.312 0.274 5.492 1.00 0.00 H new ATOM 0 HB2 SER A 147 -6.256 2.266 6.312 1.00 0.00 H new ATOM 0 HB3 SER A 147 -4.861 2.043 7.350 1.00 0.00 H new ATOM 0 HG SER A 147 -4.982 4.202 6.548 1.00 0.00 H new ATOM 252 N PHE A 148 -5.676 1.157 3.202 1.00 0.00 N ATOM 253 CA PHE A 148 -5.814 1.535 1.800 1.00 0.00 C ATOM 254 C PHE A 148 -7.213 2.074 1.517 1.00 0.00 C ATOM 255 O PHE A 148 -8.133 1.893 2.314 1.00 0.00 O ATOM 256 CB PHE A 148 -5.524 0.335 0.896 1.00 0.00 C ATOM 257 CG PHE A 148 -4.118 -0.181 1.015 1.00 0.00 C ATOM 258 CD1 PHE A 148 -3.757 -1.006 2.068 1.00 0.00 C ATOM 259 CD2 PHE A 148 -3.159 0.160 0.075 1.00 0.00 C ATOM 260 CE1 PHE A 148 -2.464 -1.481 2.180 1.00 0.00 C ATOM 261 CE2 PHE A 148 -1.865 -0.313 0.183 1.00 0.00 C ATOM 262 CZ PHE A 148 -1.517 -1.135 1.236 1.00 0.00 C ATOM 0 H PHE A 148 -6.399 0.522 3.541 1.00 0.00 H new ATOM 0 HA PHE A 148 -5.091 2.323 1.589 1.00 0.00 H new ATOM 0 HB2 PHE A 148 -6.219 -0.469 1.139 1.00 0.00 H new ATOM 0 HB3 PHE A 148 -5.712 0.617 -0.140 1.00 0.00 H new ATOM 0 HD1 PHE A 148 -4.493 -1.281 2.809 1.00 0.00 H new ATOM 0 HD2 PHE A 148 -3.426 0.802 -0.751 1.00 0.00 H new ATOM 0 HE1 PHE A 148 -2.194 -2.123 3.006 1.00 0.00 H new ATOM 0 HE2 PHE A 148 -1.126 -0.040 -0.556 1.00 0.00 H new ATOM 0 HZ PHE A 148 -0.507 -1.507 1.321 1.00 0.00 H new ATOM 272 N SER A 149 -7.365 2.737 0.375 1.00 0.00 N ATOM 273 CA SER A 149 -8.650 3.306 -0.013 1.00 0.00 C ATOM 274 C SER A 149 -9.245 2.549 -1.197 1.00 0.00 C ATOM 275 O SER A 149 -10.084 3.078 -1.926 1.00 0.00 O ATOM 276 CB SER A 149 -8.490 4.786 -0.367 1.00 0.00 C ATOM 277 OG SER A 149 -7.951 4.943 -1.669 1.00 0.00 O ATOM 0 H SER A 149 -6.614 2.893 -0.298 1.00 0.00 H new ATOM 0 HA SER A 149 -9.331 3.214 0.833 1.00 0.00 H new ATOM 0 HB2 SER A 149 -9.458 5.284 -0.308 1.00 0.00 H new ATOM 0 HB3 SER A 149 -7.838 5.269 0.361 1.00 0.00 H new ATOM 0 HG SER A 149 -7.860 5.897 -1.872 1.00 0.00 H new ATOM 283 N GLN A 150 -8.803 1.309 -1.380 1.00 0.00 N ATOM 284 CA GLN A 150 -9.291 0.479 -2.475 1.00 0.00 C ATOM 285 C GLN A 150 -9.221 -1.000 -2.110 1.00 0.00 C ATOM 286 O GLN A 150 -8.169 -1.502 -1.715 1.00 0.00 O ATOM 287 CB GLN A 150 -8.478 0.743 -3.744 1.00 0.00 C ATOM 288 CG GLN A 150 -8.608 2.165 -4.266 1.00 0.00 C ATOM 289 CD GLN A 150 -10.028 2.510 -4.669 1.00 0.00 C ATOM 290 OE1 GLN A 150 -10.857 1.626 -4.887 1.00 0.00 O ATOM 291 NE2 GLN A 150 -10.318 3.802 -4.770 1.00 0.00 N ATOM 0 H GLN A 150 -8.109 0.857 -0.785 1.00 0.00 H new ATOM 0 HA GLN A 150 -10.333 0.740 -2.659 1.00 0.00 H new ATOM 0 HB2 GLN A 150 -7.427 0.534 -3.542 1.00 0.00 H new ATOM 0 HB3 GLN A 150 -8.798 0.049 -4.521 1.00 0.00 H new ATOM 0 HG2 GLN A 150 -8.273 2.862 -3.498 1.00 0.00 H new ATOM 0 HG3 GLN A 150 -7.949 2.295 -5.124 1.00 0.00 H new ATOM 0 HE21 GLN A 150 -9.601 4.502 -4.580 1.00 0.00 H new ATOM 0 HE22 GLN A 150 -11.258 4.094 -5.037 1.00 0.00 H new ATOM 300 N ARG A 151 -10.348 -1.691 -2.245 1.00 0.00 N ATOM 301 CA ARG A 151 -10.415 -3.113 -1.928 1.00 0.00 C ATOM 302 C ARG A 151 -9.311 -3.883 -2.647 1.00 0.00 C ATOM 303 O ARG A 151 -8.702 -4.790 -2.080 1.00 0.00 O ATOM 304 CB ARG A 151 -11.782 -3.680 -2.315 1.00 0.00 C ATOM 305 CG ARG A 151 -11.961 -5.143 -1.945 1.00 0.00 C ATOM 306 CD ARG A 151 -13.174 -5.347 -1.051 1.00 0.00 C ATOM 307 NE ARG A 151 -14.416 -4.964 -1.718 1.00 0.00 N ATOM 308 CZ ARG A 151 -15.582 -4.852 -1.091 1.00 0.00 C ATOM 309 NH1 ARG A 151 -15.665 -5.093 0.210 1.00 0.00 N ATOM 310 NH2 ARG A 151 -16.668 -4.498 -1.767 1.00 0.00 N ATOM 0 H ARG A 151 -11.227 -1.290 -2.572 1.00 0.00 H new ATOM 0 HA ARG A 151 -10.273 -3.227 -0.853 1.00 0.00 H new ATOM 0 HB2 ARG A 151 -12.561 -3.093 -1.828 1.00 0.00 H new ATOM 0 HB3 ARG A 151 -11.922 -3.566 -3.390 1.00 0.00 H new ATOM 0 HG2 ARG A 151 -12.072 -5.738 -2.852 1.00 0.00 H new ATOM 0 HG3 ARG A 151 -11.067 -5.502 -1.435 1.00 0.00 H new ATOM 0 HD2 ARG A 151 -13.231 -6.393 -0.751 1.00 0.00 H new ATOM 0 HD3 ARG A 151 -13.056 -4.760 -0.140 1.00 0.00 H new ATOM 0 HE ARG A 151 -14.386 -4.772 -2.719 1.00 0.00 H new ATOM 0 HH11 ARG A 151 -14.832 -5.365 0.732 1.00 0.00 H new ATOM 0 HH12 ARG A 151 -16.562 -5.006 0.689 1.00 0.00 H new ATOM 0 HH21 ARG A 151 -16.608 -4.312 -2.768 1.00 0.00 H new ATOM 0 HH22 ARG A 151 -17.563 -4.412 -1.285 1.00 0.00 H new ATOM 324 N GLY A 152 -9.058 -3.514 -3.899 1.00 0.00 N ATOM 325 CA GLY A 152 -8.029 -4.180 -4.675 1.00 0.00 C ATOM 326 C GLY A 152 -6.631 -3.850 -4.189 1.00 0.00 C ATOM 327 O GLY A 152 -5.779 -4.732 -4.085 1.00 0.00 O ATOM 0 H GLY A 152 -9.548 -2.766 -4.389 1.00 0.00 H new ATOM 0 HA2 GLY A 152 -8.182 -5.258 -4.626 1.00 0.00 H new ATOM 0 HA3 GLY A 152 -8.124 -3.892 -5.722 1.00 0.00 H new ATOM 331 N SER A 153 -6.395 -2.576 -3.892 1.00 0.00 N ATOM 332 CA SER A 153 -5.090 -2.131 -3.420 1.00 0.00 C ATOM 333 C SER A 153 -4.677 -2.893 -2.164 1.00 0.00 C ATOM 334 O SER A 153 -3.576 -3.439 -2.089 1.00 0.00 O ATOM 335 CB SER A 153 -5.113 -0.628 -3.133 1.00 0.00 C ATOM 336 OG SER A 153 -5.281 0.116 -4.328 1.00 0.00 O ATOM 0 H SER A 153 -7.091 -1.834 -3.970 1.00 0.00 H new ATOM 0 HA SER A 153 -4.360 -2.333 -4.204 1.00 0.00 H new ATOM 0 HB2 SER A 153 -5.923 -0.399 -2.441 1.00 0.00 H new ATOM 0 HB3 SER A 153 -4.184 -0.333 -2.645 1.00 0.00 H new ATOM 0 HG SER A 153 -5.294 1.073 -4.118 1.00 0.00 H new ATOM 342 N LEU A 154 -5.569 -2.925 -1.180 1.00 0.00 N ATOM 343 CA LEU A 154 -5.299 -3.620 0.074 1.00 0.00 C ATOM 344 C LEU A 154 -4.875 -5.063 -0.183 1.00 0.00 C ATOM 345 O LEU A 154 -3.871 -5.530 0.355 1.00 0.00 O ATOM 346 CB LEU A 154 -6.538 -3.593 0.971 1.00 0.00 C ATOM 347 CG LEU A 154 -6.567 -4.618 2.106 1.00 0.00 C ATOM 348 CD1 LEU A 154 -5.430 -4.365 3.083 1.00 0.00 C ATOM 349 CD2 LEU A 154 -7.908 -4.580 2.824 1.00 0.00 C ATOM 0 H LEU A 154 -6.485 -2.478 -1.226 1.00 0.00 H new ATOM 0 HA LEU A 154 -4.481 -3.105 0.578 1.00 0.00 H new ATOM 0 HB2 LEU A 154 -6.626 -2.597 1.405 1.00 0.00 H new ATOM 0 HB3 LEU A 154 -7.418 -3.747 0.346 1.00 0.00 H new ATOM 0 HG LEU A 154 -6.435 -5.611 1.677 1.00 0.00 H new ATOM 0 HD11 LEU A 154 -5.467 -5.104 3.883 1.00 0.00 H new ATOM 0 HD12 LEU A 154 -4.477 -4.444 2.560 1.00 0.00 H new ATOM 0 HD13 LEU A 154 -5.530 -3.366 3.507 1.00 0.00 H new ATOM 0 HD21 LEU A 154 -7.911 -5.316 3.628 1.00 0.00 H new ATOM 0 HD22 LEU A 154 -8.070 -3.586 3.241 1.00 0.00 H new ATOM 0 HD23 LEU A 154 -8.705 -4.811 2.118 1.00 0.00 H new ATOM 361 N ALA A 155 -5.644 -5.762 -1.010 1.00 0.00 N ATOM 362 CA ALA A 155 -5.346 -7.150 -1.342 1.00 0.00 C ATOM 363 C ALA A 155 -3.898 -7.307 -1.795 1.00 0.00 C ATOM 364 O ALA A 155 -3.180 -8.187 -1.320 1.00 0.00 O ATOM 365 CB ALA A 155 -6.295 -7.651 -2.420 1.00 0.00 C ATOM 0 H ALA A 155 -6.479 -5.390 -1.463 1.00 0.00 H new ATOM 0 HA ALA A 155 -5.486 -7.750 -0.443 1.00 0.00 H new ATOM 0 HB1 ALA A 155 -6.060 -8.689 -2.658 1.00 0.00 H new ATOM 0 HB2 ALA A 155 -7.322 -7.584 -2.060 1.00 0.00 H new ATOM 0 HB3 ALA A 155 -6.184 -7.040 -3.316 1.00 0.00 H new ATOM 371 N VAL A 156 -3.475 -6.447 -2.717 1.00 0.00 N ATOM 372 CA VAL A 156 -2.112 -6.491 -3.234 1.00 0.00 C ATOM 373 C VAL A 156 -1.093 -6.402 -2.103 1.00 0.00 C ATOM 374 O VAL A 156 0.015 -6.930 -2.210 1.00 0.00 O ATOM 375 CB VAL A 156 -1.855 -5.347 -4.233 1.00 0.00 C ATOM 376 CG1 VAL A 156 -0.429 -5.408 -4.758 1.00 0.00 C ATOM 377 CG2 VAL A 156 -2.856 -5.405 -5.377 1.00 0.00 C ATOM 0 H VAL A 156 -4.056 -5.712 -3.121 1.00 0.00 H new ATOM 0 HA VAL A 156 -1.998 -7.445 -3.748 1.00 0.00 H new ATOM 0 HB VAL A 156 -1.985 -4.397 -3.714 1.00 0.00 H new ATOM 0 HG11 VAL A 156 -0.265 -4.592 -5.462 1.00 0.00 H new ATOM 0 HG12 VAL A 156 0.269 -5.315 -3.926 1.00 0.00 H new ATOM 0 HG13 VAL A 156 -0.267 -6.361 -5.262 1.00 0.00 H new ATOM 0 HG21 VAL A 156 -2.660 -4.590 -6.074 1.00 0.00 H new ATOM 0 HG22 VAL A 156 -2.759 -6.358 -5.897 1.00 0.00 H new ATOM 0 HG23 VAL A 156 -3.867 -5.309 -4.981 1.00 0.00 H new ATOM 387 N HIS A 157 -1.474 -5.732 -1.021 1.00 0.00 N ATOM 388 CA HIS A 157 -0.593 -5.575 0.131 1.00 0.00 C ATOM 389 C HIS A 157 -0.796 -6.712 1.129 1.00 0.00 C ATOM 390 O HIS A 157 0.041 -6.940 2.001 1.00 0.00 O ATOM 391 CB HIS A 157 -0.846 -4.231 0.814 1.00 0.00 C ATOM 392 CG HIS A 157 -0.147 -4.087 2.131 1.00 0.00 C ATOM 393 ND1 HIS A 157 1.095 -3.503 2.264 1.00 0.00 N ATOM 394 CD2 HIS A 157 -0.524 -4.454 3.378 1.00 0.00 C ATOM 395 CE1 HIS A 157 1.453 -3.518 3.535 1.00 0.00 C ATOM 396 NE2 HIS A 157 0.487 -4.090 4.233 1.00 0.00 N ATOM 0 H HIS A 157 -2.387 -5.289 -0.917 1.00 0.00 H new ATOM 0 HA HIS A 157 0.437 -5.605 -0.224 1.00 0.00 H new ATOM 0 HB2 HIS A 157 -0.522 -3.429 0.151 1.00 0.00 H new ATOM 0 HB3 HIS A 157 -1.918 -4.106 0.966 1.00 0.00 H new ATOM 0 HD2 HIS A 157 -1.448 -4.942 3.650 1.00 0.00 H new ATOM 0 HE1 HIS A 157 2.377 -3.129 3.936 1.00 0.00 H new ATOM 0 HE2 HIS A 157 0.492 -4.237 5.242 1.00 0.00 H new ATOM 404 N GLU A 158 -1.913 -7.420 0.993 1.00 0.00 N ATOM 405 CA GLU A 158 -2.225 -8.531 1.884 1.00 0.00 C ATOM 406 C GLU A 158 -1.706 -9.848 1.314 1.00 0.00 C ATOM 407 O GLU A 158 -1.653 -10.861 2.011 1.00 0.00 O ATOM 408 CB GLU A 158 -3.735 -8.622 2.113 1.00 0.00 C ATOM 409 CG GLU A 158 -4.335 -7.364 2.719 1.00 0.00 C ATOM 410 CD GLU A 158 -5.274 -7.663 3.871 1.00 0.00 C ATOM 411 OE1 GLU A 158 -6.475 -7.892 3.613 1.00 0.00 O ATOM 412 OE2 GLU A 158 -4.810 -7.666 5.030 1.00 0.00 O ATOM 0 H GLU A 158 -2.616 -7.244 0.275 1.00 0.00 H new ATOM 0 HA GLU A 158 -1.731 -8.348 2.838 1.00 0.00 H new ATOM 0 HB2 GLU A 158 -4.227 -8.827 1.162 1.00 0.00 H new ATOM 0 HB3 GLU A 158 -3.944 -9.467 2.769 1.00 0.00 H new ATOM 0 HG2 GLU A 158 -3.532 -6.715 3.069 1.00 0.00 H new ATOM 0 HG3 GLU A 158 -4.875 -6.815 1.947 1.00 0.00 H new ATOM 419 N ARG A 159 -1.326 -9.826 0.040 1.00 0.00 N ATOM 420 CA ARG A 159 -0.813 -11.017 -0.625 1.00 0.00 C ATOM 421 C ARG A 159 0.712 -11.002 -0.669 1.00 0.00 C ATOM 422 O ARG A 159 1.359 -12.038 -0.507 1.00 0.00 O ATOM 423 CB ARG A 159 -1.374 -11.115 -2.045 1.00 0.00 C ATOM 424 CG ARG A 159 -1.005 -9.934 -2.928 1.00 0.00 C ATOM 425 CD ARG A 159 0.171 -10.262 -3.835 1.00 0.00 C ATOM 426 NE ARG A 159 -0.124 -11.375 -4.733 1.00 0.00 N ATOM 427 CZ ARG A 159 -0.842 -11.253 -5.844 1.00 0.00 C ATOM 428 NH1 ARG A 159 -1.336 -10.073 -6.192 1.00 0.00 N ATOM 429 NH2 ARG A 159 -1.068 -12.313 -6.609 1.00 0.00 N ATOM 0 H ARG A 159 -1.364 -8.996 -0.552 1.00 0.00 H new ATOM 0 HA ARG A 159 -1.134 -11.888 -0.053 1.00 0.00 H new ATOM 0 HB2 ARG A 159 -1.010 -12.032 -2.508 1.00 0.00 H new ATOM 0 HB3 ARG A 159 -2.460 -11.194 -1.993 1.00 0.00 H new ATOM 0 HG2 ARG A 159 -1.865 -9.649 -3.534 1.00 0.00 H new ATOM 0 HG3 ARG A 159 -0.756 -9.076 -2.304 1.00 0.00 H new ATOM 0 HD2 ARG A 159 0.432 -9.382 -4.422 1.00 0.00 H new ATOM 0 HD3 ARG A 159 1.041 -10.508 -3.226 1.00 0.00 H new ATOM 0 HE ARG A 159 0.241 -12.297 -4.494 1.00 0.00 H new ATOM 0 HH11 ARG A 159 -1.165 -9.256 -5.606 1.00 0.00 H new ATOM 0 HH12 ARG A 159 -1.887 -9.982 -7.046 1.00 0.00 H new ATOM 0 HH21 ARG A 159 -0.690 -13.223 -6.344 1.00 0.00 H new ATOM 0 HH22 ARG A 159 -1.619 -12.218 -7.462 1.00 0.00 H new ATOM 443 N LEU A 160 1.281 -9.822 -0.888 1.00 0.00 N ATOM 444 CA LEU A 160 2.730 -9.671 -0.954 1.00 0.00 C ATOM 445 C LEU A 160 3.360 -9.865 0.422 1.00 0.00 C ATOM 446 O LEU A 160 4.575 -10.024 0.543 1.00 0.00 O ATOM 447 CB LEU A 160 3.095 -8.292 -1.505 1.00 0.00 C ATOM 448 CG LEU A 160 3.583 -7.267 -0.480 1.00 0.00 C ATOM 449 CD1 LEU A 160 4.045 -5.996 -1.175 1.00 0.00 C ATOM 450 CD2 LEU A 160 2.487 -6.957 0.528 1.00 0.00 C ATOM 0 H LEU A 160 0.761 -8.955 -1.023 1.00 0.00 H new ATOM 0 HA LEU A 160 3.120 -10.437 -1.624 1.00 0.00 H new ATOM 0 HB2 LEU A 160 3.871 -8.418 -2.260 1.00 0.00 H new ATOM 0 HB3 LEU A 160 2.221 -7.882 -2.011 1.00 0.00 H new ATOM 0 HG LEU A 160 4.431 -7.693 0.056 1.00 0.00 H new ATOM 0 HD11 LEU A 160 4.389 -5.278 -0.430 1.00 0.00 H new ATOM 0 HD12 LEU A 160 4.862 -6.231 -1.857 1.00 0.00 H new ATOM 0 HD13 LEU A 160 3.216 -5.567 -1.737 1.00 0.00 H new ATOM 0 HD21 LEU A 160 2.852 -6.226 1.249 1.00 0.00 H new ATOM 0 HD22 LEU A 160 1.619 -6.552 0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 160 2.203 -7.871 1.050 1.00 0.00 H new ATOM 462 N HIS A 161 2.526 -9.851 1.457 1.00 0.00 N ATOM 463 CA HIS A 161 3.001 -10.028 2.824 1.00 0.00 C ATOM 464 C HIS A 161 3.834 -11.300 2.950 1.00 0.00 C ATOM 465 O HIS A 161 4.724 -11.392 3.796 1.00 0.00 O ATOM 466 CB HIS A 161 1.820 -10.080 3.794 1.00 0.00 C ATOM 467 CG HIS A 161 1.668 -8.839 4.619 1.00 0.00 C ATOM 468 ND1 HIS A 161 2.608 -8.428 5.540 1.00 0.00 N ATOM 469 CD2 HIS A 161 0.678 -7.917 4.657 1.00 0.00 C ATOM 470 CE1 HIS A 161 2.202 -7.307 6.110 1.00 0.00 C ATOM 471 NE2 HIS A 161 1.034 -6.976 5.591 1.00 0.00 N ATOM 0 H HIS A 161 1.518 -9.719 1.375 1.00 0.00 H new ATOM 0 HA HIS A 161 3.632 -9.175 3.076 1.00 0.00 H new ATOM 0 HB2 HIS A 161 0.903 -10.245 3.229 1.00 0.00 H new ATOM 0 HB3 HIS A 161 1.943 -10.935 4.458 1.00 0.00 H new ATOM 0 HD2 HIS A 161 -0.224 -7.921 4.063 1.00 0.00 H new ATOM 0 HE1 HIS A 161 2.735 -6.756 6.871 1.00 0.00 H new ATOM 0 HE2 HIS A 161 0.485 -6.154 5.843 1.00 0.00 H new ATOM 479 N THR A 162 3.538 -12.282 2.103 1.00 0.00 N ATOM 480 CA THR A 162 4.257 -13.549 2.121 1.00 0.00 C ATOM 481 C THR A 162 5.439 -13.524 1.158 1.00 0.00 C ATOM 482 O THR A 162 5.311 -13.092 0.013 1.00 0.00 O ATOM 483 CB THR A 162 3.334 -14.725 1.750 1.00 0.00 C ATOM 484 OG1 THR A 162 4.087 -15.941 1.697 1.00 0.00 O ATOM 485 CG2 THR A 162 2.658 -14.481 0.409 1.00 0.00 C ATOM 0 H THR A 162 2.805 -12.223 1.396 1.00 0.00 H new ATOM 0 HA THR A 162 4.622 -13.690 3.138 1.00 0.00 H new ATOM 0 HB THR A 162 2.564 -14.809 2.516 1.00 0.00 H new ATOM 0 HG1 THR A 162 3.493 -16.684 1.462 1.00 0.00 H new ATOM 0 HG21 THR A 162 2.011 -15.325 0.169 1.00 0.00 H new ATOM 0 HG22 THR A 162 2.061 -13.570 0.463 1.00 0.00 H new ATOM 0 HG23 THR A 162 3.416 -14.373 -0.366 1.00 0.00 H new