USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 254 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 Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 174:sc= 1.05 (180deg=0.996) USER MOD Single : A 11 GLN : amide:sc= -2.21! K(o=-2.2!,f=-0.23) USER MOD Single : A 14 GLN : amide:sc= -0.578 K(o=-0.58,f=0) USER MOD Single : A 18 GLN : amide:sc= -0.737 K(o=-0.74,f=-0.073) USER MOD Single : A 19 SER OG : rot 76:sc= 0.118 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 24 GLN : amide:sc= 0.946 K(o=0.95,f=-0.25) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 30 GLN : amide:sc= -1.46 K(o=-1.5,f=-4.4!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN : amide:sc= -1.25 X(o=-1.3,f=-1.4) USER MOD Single : A 35 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.14) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N TYR A 7 0.846 0.099 -4.455 1.00 0.00 N ATOM 94 CA TYR A 7 1.188 -1.142 -5.084 1.00 0.00 C ATOM 95 C TYR A 7 2.309 -1.820 -4.333 1.00 0.00 C ATOM 96 O TYR A 7 2.339 -3.041 -4.222 1.00 0.00 O ATOM 97 CB TYR A 7 1.572 -0.941 -6.545 1.00 0.00 C ATOM 98 CG TYR A 7 1.699 -2.240 -7.285 1.00 0.00 C ATOM 99 CD1 TYR A 7 2.934 -2.764 -7.632 1.00 0.00 C ATOM 100 CD2 TYR A 7 0.568 -2.959 -7.610 1.00 0.00 C ATOM 101 CE1 TYR A 7 3.027 -3.977 -8.289 1.00 0.00 C ATOM 102 CE2 TYR A 7 0.648 -4.158 -8.261 1.00 0.00 C ATOM 103 CZ TYR A 7 1.874 -4.668 -8.598 1.00 0.00 C ATOM 104 OH TYR A 7 1.947 -5.884 -9.241 1.00 0.00 O ATOM 0 HA TYR A 7 0.306 -1.783 -5.058 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.822 -0.319 -7.033 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.517 -0.401 -6.599 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.834 -2.219 -7.387 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.402 -2.566 -7.344 1.00 0.00 H new ATOM 0 HE1 TYR A 7 3.993 -4.379 -8.558 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.252 -4.701 -8.509 1.00 0.00 H new ATOM 0 HH TYR A 7 1.043 -6.235 -9.381 1.00 0.00 H new ATOM 114 N LYS A 8 3.233 -1.034 -3.825 1.00 0.00 N ATOM 115 CA LYS A 8 4.310 -1.566 -3.050 1.00 0.00 C ATOM 116 C LYS A 8 3.747 -2.134 -1.767 1.00 0.00 C ATOM 117 O LYS A 8 4.131 -3.221 -1.359 1.00 0.00 O ATOM 118 CB LYS A 8 5.377 -0.512 -2.774 1.00 0.00 C ATOM 119 CG LYS A 8 6.642 -1.074 -2.126 1.00 0.00 C ATOM 120 CD LYS A 8 7.698 0.001 -1.929 1.00 0.00 C ATOM 121 CE LYS A 8 7.265 1.041 -0.911 1.00 0.00 C ATOM 122 NZ LYS A 8 7.136 0.480 0.451 1.00 0.00 N ATOM 0 H LYS A 8 3.252 -0.021 -3.941 1.00 0.00 H new ATOM 0 HA LYS A 8 4.802 -2.360 -3.613 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.645 -0.025 -3.712 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.957 0.256 -2.125 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.391 -1.518 -1.163 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.047 -1.872 -2.749 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.630 -0.461 -1.602 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.901 0.489 -2.882 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.989 1.856 -0.898 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.310 1.468 -1.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.938 1.247 1.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.356 -0.208 0.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.023 0.006 0.717 1.00 0.00 H new ATOM 136 N ARG A 9 2.777 -1.417 -1.175 1.00 0.00 N ATOM 137 CA ARG A 9 2.090 -1.908 0.015 1.00 0.00 C ATOM 138 C ARG A 9 1.434 -3.240 -0.289 1.00 0.00 C ATOM 139 O ARG A 9 1.529 -4.166 0.499 1.00 0.00 O ATOM 140 CB ARG A 9 1.018 -0.946 0.519 1.00 0.00 C ATOM 141 CG ARG A 9 1.496 0.432 0.900 1.00 0.00 C ATOM 142 CD ARG A 9 0.424 1.163 1.676 1.00 0.00 C ATOM 143 NE ARG A 9 0.231 0.566 3.004 1.00 0.00 N ATOM 144 CZ ARG A 9 -0.944 0.276 3.570 1.00 0.00 C ATOM 145 NH1 ARG A 9 -2.078 0.384 2.885 1.00 0.00 N ATOM 146 NH2 ARG A 9 -0.968 -0.165 4.821 1.00 0.00 N ATOM 0 H ARG A 9 2.459 -0.505 -1.503 1.00 0.00 H new ATOM 0 HA ARG A 9 2.845 -2.008 0.795 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.256 -0.844 -0.254 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.534 -1.394 1.387 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.402 0.357 1.501 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.754 0.996 0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.700 2.212 1.782 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.514 1.134 1.121 1.00 0.00 H new ATOM 0 HE ARG A 9 1.070 0.353 3.543 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.059 0.692 1.913 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.967 0.159 3.332 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.096 -0.279 5.338 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.858 -0.390 5.265 1.00 0.00 H new ATOM 160 N LEU A 10 0.784 -3.326 -1.451 1.00 0.00 N ATOM 161 CA LEU A 10 0.159 -4.556 -1.902 1.00 0.00 C ATOM 162 C LEU A 10 1.172 -5.686 -1.984 1.00 0.00 C ATOM 163 O LEU A 10 0.944 -6.761 -1.418 1.00 0.00 O ATOM 164 CB LEU A 10 -0.539 -4.368 -3.259 1.00 0.00 C ATOM 165 CG LEU A 10 -1.044 -5.655 -3.938 1.00 0.00 C ATOM 166 CD1 LEU A 10 -1.941 -6.454 -3.008 1.00 0.00 C ATOM 167 CD2 LEU A 10 -1.756 -5.335 -5.238 1.00 0.00 C ATOM 0 H LEU A 10 0.680 -2.545 -2.099 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.599 -4.822 -1.165 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.386 -3.697 -3.120 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.154 -3.870 -3.937 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.176 -6.272 -4.170 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.281 -7.356 -3.517 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.383 -6.730 -2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.803 -5.850 -2.726 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.104 -6.259 -5.699 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.609 -4.687 -5.036 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.068 -4.828 -5.915 1.00 0.00 H new ATOM 179 N GLN A 11 2.282 -5.430 -2.666 1.00 0.00 N ATOM 180 CA GLN A 11 3.351 -6.408 -2.828 1.00 0.00 C ATOM 181 C GLN A 11 3.816 -6.898 -1.475 1.00 0.00 C ATOM 182 O GLN A 11 3.775 -8.092 -1.198 1.00 0.00 O ATOM 183 CB GLN A 11 4.535 -5.811 -3.589 1.00 0.00 C ATOM 184 CG GLN A 11 4.242 -5.439 -5.030 1.00 0.00 C ATOM 185 CD GLN A 11 5.433 -4.783 -5.690 1.00 0.00 C ATOM 186 OE1 GLN A 11 6.281 -5.448 -6.269 1.00 0.00 O ATOM 187 NE2 GLN A 11 5.493 -3.482 -5.631 1.00 0.00 N ATOM 0 H GLN A 11 2.466 -4.537 -3.123 1.00 0.00 H new ATOM 0 HA GLN A 11 2.955 -7.244 -3.404 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.877 -4.921 -3.061 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.357 -6.526 -3.573 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.964 -6.333 -5.588 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.388 -4.763 -5.065 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.768 -2.960 -5.139 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.265 -2.986 -6.077 1.00 0.00 H new ATOM 196 N GLU A 12 4.183 -5.960 -0.620 1.00 0.00 N ATOM 197 CA GLU A 12 4.662 -6.264 0.712 1.00 0.00 C ATOM 198 C GLU A 12 3.611 -7.044 1.500 1.00 0.00 C ATOM 199 O GLU A 12 3.918 -8.063 2.106 1.00 0.00 O ATOM 200 CB GLU A 12 5.044 -4.974 1.445 1.00 0.00 C ATOM 201 CG GLU A 12 6.155 -4.182 0.761 1.00 0.00 C ATOM 202 CD GLU A 12 6.499 -2.897 1.477 1.00 0.00 C ATOM 203 OE1 GLU A 12 5.960 -1.829 1.126 1.00 0.00 O ATOM 204 OE2 GLU A 12 7.336 -2.924 2.421 1.00 0.00 O ATOM 0 H GLU A 12 4.156 -4.963 -0.833 1.00 0.00 H new ATOM 0 HA GLU A 12 5.551 -6.889 0.626 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.161 -4.342 1.532 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.359 -5.223 2.458 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.048 -4.804 0.695 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.852 -3.951 -0.260 1.00 0.00 H new ATOM 211 N CYS A 13 2.369 -6.591 1.427 1.00 0.00 N ATOM 212 CA CYS A 13 1.249 -7.202 2.134 1.00 0.00 C ATOM 213 C CYS A 13 1.056 -8.664 1.728 1.00 0.00 C ATOM 214 O CYS A 13 1.042 -9.558 2.588 1.00 0.00 O ATOM 215 CB CYS A 13 -0.043 -6.399 1.904 1.00 0.00 C ATOM 216 SG CYS A 13 -1.487 -6.955 2.885 1.00 0.00 S ATOM 0 H CYS A 13 2.105 -5.779 0.869 1.00 0.00 H new ATOM 0 HA CYS A 13 1.483 -7.184 3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.152 -5.352 2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.301 -6.450 0.846 1.00 0.00 H new ATOM 221 N GLN A 14 0.964 -8.923 0.425 1.00 0.00 N ATOM 222 CA GLN A 14 0.752 -10.282 -0.053 1.00 0.00 C ATOM 223 C GLN A 14 1.970 -11.163 0.194 1.00 0.00 C ATOM 224 O GLN A 14 1.833 -12.361 0.440 1.00 0.00 O ATOM 225 CB GLN A 14 0.301 -10.331 -1.519 1.00 0.00 C ATOM 226 CG GLN A 14 1.222 -9.654 -2.507 1.00 0.00 C ATOM 227 CD GLN A 14 0.786 -9.877 -3.924 1.00 0.00 C ATOM 228 OE1 GLN A 14 1.195 -10.840 -4.568 1.00 0.00 O ATOM 229 NE2 GLN A 14 -0.040 -9.008 -4.424 1.00 0.00 N ATOM 0 H GLN A 14 1.032 -8.217 -0.308 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.071 -10.690 0.534 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.188 -11.375 -1.811 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.684 -9.871 -1.593 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.252 -8.584 -2.301 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.236 -10.032 -2.376 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.357 -8.221 -3.858 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.371 -9.112 -5.383 1.00 0.00 H new ATOM 238 N ARG A 15 3.155 -10.571 0.155 1.00 0.00 N ATOM 239 CA ARG A 15 4.374 -11.292 0.469 1.00 0.00 C ATOM 240 C ARG A 15 4.400 -11.679 1.935 1.00 0.00 C ATOM 241 O ARG A 15 4.822 -12.774 2.279 1.00 0.00 O ATOM 242 CB ARG A 15 5.611 -10.486 0.097 1.00 0.00 C ATOM 243 CG ARG A 15 5.816 -10.322 -1.403 1.00 0.00 C ATOM 244 CD ARG A 15 6.086 -11.654 -2.078 1.00 0.00 C ATOM 245 NE ARG A 15 7.261 -12.317 -1.511 1.00 0.00 N ATOM 246 CZ ARG A 15 7.547 -13.617 -1.612 1.00 0.00 C ATOM 247 NH1 ARG A 15 6.770 -14.424 -2.330 1.00 0.00 N ATOM 248 NH2 ARG A 15 8.623 -14.098 -1.011 1.00 0.00 N ATOM 0 H ARG A 15 3.295 -9.591 -0.092 1.00 0.00 H new ATOM 0 HA ARG A 15 4.387 -12.203 -0.129 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.540 -9.499 0.554 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.490 -10.971 0.522 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.931 -9.863 -1.844 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.651 -9.645 -1.585 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.215 -12.301 -1.970 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.236 -11.497 -3.146 1.00 0.00 H new ATOM 0 HE ARG A 15 7.919 -11.735 -0.993 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.950 -14.050 -2.808 1.00 0.00 H new ATOM 0 HH12 ARG A 15 6.995 -15.416 -2.403 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.228 -13.477 -0.474 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.847 -15.090 -1.084 1.00 0.00 H new ATOM 262 N ARG A 16 3.930 -10.784 2.791 1.00 0.00 N ATOM 263 CA ARG A 16 3.828 -11.076 4.214 1.00 0.00 C ATOM 264 C ARG A 16 2.810 -12.160 4.454 1.00 0.00 C ATOM 265 O ARG A 16 3.035 -13.053 5.261 1.00 0.00 O ATOM 266 CB ARG A 16 3.477 -9.837 5.032 1.00 0.00 C ATOM 267 CG ARG A 16 4.507 -8.704 5.018 1.00 0.00 C ATOM 268 CD ARG A 16 5.829 -9.074 5.687 1.00 0.00 C ATOM 269 NE ARG A 16 6.595 -10.089 4.946 1.00 0.00 N ATOM 270 CZ ARG A 16 7.742 -10.637 5.362 1.00 0.00 C ATOM 271 NH1 ARG A 16 8.324 -10.212 6.474 1.00 0.00 N ATOM 272 NH2 ARG A 16 8.315 -11.589 4.648 1.00 0.00 N ATOM 0 H ARG A 16 3.614 -9.851 2.526 1.00 0.00 H new ATOM 0 HA ARG A 16 4.808 -11.420 4.544 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.529 -9.443 4.667 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.318 -10.143 6.066 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.700 -8.412 3.986 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.085 -7.834 5.521 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.438 -8.176 5.793 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.628 -9.444 6.693 1.00 0.00 H new ATOM 0 HE ARG A 16 6.223 -10.398 4.048 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.897 -9.462 7.019 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.199 -10.634 6.785 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.883 -11.906 3.780 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.190 -12.007 4.965 1.00 0.00 H new ATOM 286 N CYS A 17 1.706 -12.096 3.729 1.00 0.00 N ATOM 287 CA CYS A 17 0.679 -13.122 3.808 1.00 0.00 C ATOM 288 C CYS A 17 1.247 -14.493 3.481 1.00 0.00 C ATOM 289 O CYS A 17 0.920 -15.459 4.125 1.00 0.00 O ATOM 290 CB CYS A 17 -0.497 -12.814 2.885 1.00 0.00 C ATOM 291 SG CYS A 17 -1.483 -11.363 3.360 1.00 0.00 S ATOM 0 H CYS A 17 1.497 -11.341 3.076 1.00 0.00 H new ATOM 0 HA CYS A 17 0.315 -13.128 4.835 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.117 -12.662 1.875 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.152 -13.685 2.852 1.00 0.00 H new ATOM 296 N GLN A 18 2.134 -14.554 2.503 1.00 0.00 N ATOM 297 CA GLN A 18 2.760 -15.807 2.101 1.00 0.00 C ATOM 298 C GLN A 18 3.715 -16.357 3.158 1.00 0.00 C ATOM 299 O GLN A 18 4.074 -17.539 3.130 1.00 0.00 O ATOM 300 CB GLN A 18 3.451 -15.637 0.761 1.00 0.00 C ATOM 301 CG GLN A 18 2.475 -15.331 -0.340 1.00 0.00 C ATOM 302 CD GLN A 18 3.107 -15.221 -1.702 1.00 0.00 C ATOM 303 OE1 GLN A 18 3.258 -16.212 -2.426 1.00 0.00 O ATOM 304 NE2 GLN A 18 3.431 -14.021 -2.086 1.00 0.00 N ATOM 0 H GLN A 18 2.441 -13.743 1.966 1.00 0.00 H new ATOM 0 HA GLN A 18 1.969 -16.550 1.998 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.184 -14.833 0.830 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.999 -16.547 0.517 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.714 -16.111 -0.365 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.965 -14.396 -0.110 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.291 -13.229 -1.458 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.825 -13.872 -3.015 1.00 0.00 H new ATOM 313 N SER A 19 4.104 -15.521 4.078 1.00 0.00 N ATOM 314 CA SER A 19 4.965 -15.927 5.145 1.00 0.00 C ATOM 315 C SER A 19 4.152 -16.233 6.423 1.00 0.00 C ATOM 316 O SER A 19 4.398 -17.228 7.100 1.00 0.00 O ATOM 317 CB SER A 19 6.004 -14.831 5.392 1.00 0.00 C ATOM 318 OG SER A 19 6.693 -14.526 4.180 1.00 0.00 O ATOM 0 H SER A 19 3.831 -14.539 4.107 1.00 0.00 H new ATOM 0 HA SER A 19 5.480 -16.847 4.867 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.515 -13.936 5.777 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.715 -15.157 6.151 1.00 0.00 H new ATOM 0 HG SER A 19 6.113 -13.990 3.600 1.00 0.00 H new ATOM 324 N GLU A 20 3.165 -15.402 6.725 1.00 0.00 N ATOM 325 CA GLU A 20 2.388 -15.566 7.947 1.00 0.00 C ATOM 326 C GLU A 20 1.197 -16.515 7.778 1.00 0.00 C ATOM 327 O GLU A 20 0.735 -17.125 8.757 1.00 0.00 O ATOM 328 CB GLU A 20 1.867 -14.220 8.444 1.00 0.00 C ATOM 329 CG GLU A 20 2.930 -13.166 8.658 1.00 0.00 C ATOM 330 CD GLU A 20 2.383 -11.951 9.364 1.00 0.00 C ATOM 331 OE1 GLU A 20 2.354 -11.943 10.612 1.00 0.00 O ATOM 332 OE2 GLU A 20 1.966 -10.982 8.697 1.00 0.00 O ATOM 0 H GLU A 20 2.884 -14.611 6.145 1.00 0.00 H new ATOM 0 HA GLU A 20 3.071 -16.004 8.675 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.139 -13.841 7.726 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.337 -14.376 9.383 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.747 -13.588 9.243 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.346 -12.870 7.695 1.00 0.00 H new ATOM 339 N GLN A 21 0.703 -16.648 6.569 1.00 0.00 N ATOM 340 CA GLN A 21 -0.506 -17.420 6.323 1.00 0.00 C ATOM 341 C GLN A 21 -0.212 -18.488 5.279 1.00 0.00 C ATOM 342 O GLN A 21 0.879 -18.504 4.696 1.00 0.00 O ATOM 343 CB GLN A 21 -1.629 -16.503 5.782 1.00 0.00 C ATOM 344 CG GLN A 21 -1.793 -15.163 6.507 1.00 0.00 C ATOM 345 CD GLN A 21 -2.043 -15.287 7.989 1.00 0.00 C ATOM 346 OE1 GLN A 21 -2.626 -16.255 8.456 1.00 0.00 O ATOM 347 NE2 GLN A 21 -1.604 -14.306 8.733 1.00 0.00 N ATOM 0 H GLN A 21 1.117 -16.233 5.734 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.828 -17.875 7.259 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.436 -16.305 4.728 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.574 -17.044 5.837 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.895 -14.566 6.350 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.621 -14.617 6.055 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -1.122 -13.516 8.303 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -1.743 -14.330 9.743 1.00 0.00 H new ATOM 356 N GLN A 22 -1.168 -19.360 5.041 1.00 0.00 N ATOM 357 CA GLN A 22 -1.051 -20.398 4.040 1.00 0.00 C ATOM 358 C GLN A 22 -2.436 -20.842 3.585 1.00 0.00 C ATOM 359 O GLN A 22 -3.449 -20.433 4.175 1.00 0.00 O ATOM 360 CB GLN A 22 -0.232 -21.590 4.567 1.00 0.00 C ATOM 361 CG GLN A 22 -0.742 -22.192 5.866 1.00 0.00 C ATOM 362 CD GLN A 22 0.139 -23.310 6.374 1.00 0.00 C ATOM 363 OE1 GLN A 22 0.777 -24.029 5.600 1.00 0.00 O ATOM 364 NE2 GLN A 22 0.208 -23.458 7.670 1.00 0.00 N ATOM 0 H GLN A 22 -2.057 -19.368 5.542 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.517 -19.991 3.181 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.218 -22.368 3.804 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.799 -21.268 4.713 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.805 -21.411 6.624 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.753 -22.571 5.714 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.332 -22.847 8.283 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.802 -24.185 8.069 1.00 0.00 H new ATOM 373 N GLY A 23 -2.466 -21.597 2.501 1.00 0.00 N ATOM 374 CA GLY A 23 -3.692 -22.170 1.958 1.00 0.00 C ATOM 375 C GLY A 23 -4.788 -21.151 1.676 1.00 0.00 C ATOM 376 O GLY A 23 -4.542 -20.087 1.083 1.00 0.00 O ATOM 0 H GLY A 23 -1.632 -21.834 1.964 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.455 -22.697 1.034 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.074 -22.912 2.659 1.00 0.00 H new ATOM 380 N GLN A 24 -5.987 -21.466 2.133 1.00 0.00 N ATOM 381 CA GLN A 24 -7.150 -20.612 1.956 1.00 0.00 C ATOM 382 C GLN A 24 -6.962 -19.289 2.676 1.00 0.00 C ATOM 383 O GLN A 24 -7.302 -18.233 2.152 1.00 0.00 O ATOM 384 CB GLN A 24 -8.411 -21.307 2.478 1.00 0.00 C ATOM 385 CG GLN A 24 -9.621 -20.390 2.569 1.00 0.00 C ATOM 386 CD GLN A 24 -10.824 -21.049 3.185 1.00 0.00 C ATOM 387 OE1 GLN A 24 -11.047 -22.254 3.032 1.00 0.00 O ATOM 388 NE2 GLN A 24 -11.563 -20.295 3.947 1.00 0.00 N ATOM 0 H GLN A 24 -6.183 -22.328 2.641 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.264 -20.419 0.889 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.650 -22.146 1.824 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.205 -21.721 3.465 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.358 -19.510 3.156 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.879 -20.041 1.569 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.346 -19.303 4.048 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.359 -20.696 4.443 1.00 0.00 H new ATOM 397 N ARG A 25 -6.366 -19.349 3.847 1.00 0.00 N ATOM 398 CA ARG A 25 -6.195 -18.172 4.682 1.00 0.00 C ATOM 399 C ARG A 25 -5.208 -17.215 4.028 1.00 0.00 C ATOM 400 O ARG A 25 -5.281 -16.013 4.207 1.00 0.00 O ATOM 401 CB ARG A 25 -5.727 -18.583 6.063 1.00 0.00 C ATOM 402 CG ARG A 25 -6.556 -19.718 6.660 1.00 0.00 C ATOM 403 CD ARG A 25 -8.017 -19.344 6.864 1.00 0.00 C ATOM 404 NE ARG A 25 -8.231 -18.494 8.037 1.00 0.00 N ATOM 405 CZ ARG A 25 -9.391 -17.906 8.340 1.00 0.00 C ATOM 406 NH1 ARG A 25 -10.351 -17.799 7.425 1.00 0.00 N ATOM 407 NH2 ARG A 25 -9.559 -17.362 9.539 1.00 0.00 N ATOM 0 H ARG A 25 -5.987 -20.207 4.248 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.150 -17.657 4.787 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.683 -18.892 6.010 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.771 -17.720 6.727 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.497 -20.587 6.005 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.125 -20.011 7.617 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.382 -18.827 5.976 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.608 -20.254 6.969 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.441 -18.341 8.664 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.203 -18.167 6.485 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.235 -17.349 7.663 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.804 -17.394 10.224 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.443 -16.912 9.775 1.00 0.00 H new ATOM 421 N LEU A 26 -4.305 -17.765 3.238 1.00 0.00 N ATOM 422 CA LEU A 26 -3.391 -16.970 2.447 1.00 0.00 C ATOM 423 C LEU A 26 -4.148 -16.222 1.373 1.00 0.00 C ATOM 424 O LEU A 26 -3.916 -15.035 1.153 1.00 0.00 O ATOM 425 CB LEU A 26 -2.312 -17.855 1.827 1.00 0.00 C ATOM 426 CG LEU A 26 -1.476 -17.263 0.693 1.00 0.00 C ATOM 427 CD1 LEU A 26 -0.763 -16.020 1.146 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.490 -18.289 0.171 1.00 0.00 C ATOM 0 H LEU A 26 -4.186 -18.772 3.128 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.904 -16.244 3.099 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.631 -18.161 2.621 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.793 -18.759 1.453 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.148 -16.987 -0.120 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.175 -15.617 0.322 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.494 -15.278 1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.103 -16.262 1.979 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.097 -17.851 -0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.175 -18.598 0.978 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.032 -19.157 -0.204 1.00 0.00 H new ATOM 440 N GLN A 27 -5.056 -16.909 0.734 1.00 0.00 N ATOM 441 CA GLN A 27 -5.874 -16.326 -0.317 1.00 0.00 C ATOM 442 C GLN A 27 -6.751 -15.223 0.263 1.00 0.00 C ATOM 443 O GLN A 27 -6.902 -14.159 -0.341 1.00 0.00 O ATOM 444 CB GLN A 27 -6.715 -17.409 -0.958 1.00 0.00 C ATOM 445 CG GLN A 27 -5.881 -18.554 -1.499 1.00 0.00 C ATOM 446 CD GLN A 27 -6.714 -19.700 -1.987 1.00 0.00 C ATOM 447 OE1 GLN A 27 -7.833 -19.515 -2.460 1.00 0.00 O ATOM 448 NE2 GLN A 27 -6.195 -20.884 -1.865 1.00 0.00 N ATOM 0 H GLN A 27 -5.257 -17.891 0.921 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.235 -15.884 -1.082 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.423 -17.795 -0.225 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.300 -16.976 -1.769 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.259 -18.189 -2.316 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.207 -18.907 -0.718 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.262 -20.993 -1.467 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.720 -21.705 -2.167 1.00 0.00 H new ATOM 457 N GLU A 28 -7.294 -15.479 1.456 1.00 0.00 N ATOM 458 CA GLU A 28 -8.092 -14.498 2.180 1.00 0.00 C ATOM 459 C GLU A 28 -7.215 -13.317 2.622 1.00 0.00 C ATOM 460 O GLU A 28 -7.619 -12.160 2.531 1.00 0.00 O ATOM 461 CB GLU A 28 -8.781 -15.134 3.405 1.00 0.00 C ATOM 462 CG GLU A 28 -9.769 -16.254 3.072 1.00 0.00 C ATOM 463 CD GLU A 28 -10.525 -16.751 4.291 1.00 0.00 C ATOM 464 OE1 GLU A 28 -11.374 -15.994 4.834 1.00 0.00 O ATOM 465 OE2 GLU A 28 -10.322 -17.902 4.724 1.00 0.00 O ATOM 0 H GLU A 28 -7.191 -16.370 1.942 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.867 -14.133 1.506 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.015 -15.530 4.071 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.308 -14.354 3.954 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.482 -15.895 2.329 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -9.229 -17.086 2.620 1.00 0.00 H new ATOM 472 N CYS A 29 -6.007 -13.617 3.072 1.00 0.00 N ATOM 473 CA CYS A 29 -5.066 -12.597 3.511 1.00 0.00 C ATOM 474 C CYS A 29 -4.677 -11.702 2.355 1.00 0.00 C ATOM 475 O CYS A 29 -4.754 -10.471 2.464 1.00 0.00 O ATOM 476 CB CYS A 29 -3.818 -13.229 4.133 1.00 0.00 C ATOM 477 SG CYS A 29 -2.650 -12.033 4.889 1.00 0.00 S ATOM 0 H CYS A 29 -5.651 -14.570 3.143 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.558 -11.993 4.274 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.130 -13.943 4.895 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.291 -13.794 3.364 1.00 0.00 H new ATOM 482 N GLN A 30 -4.283 -12.310 1.239 1.00 0.00 N ATOM 483 CA GLN A 30 -3.923 -11.553 0.046 1.00 0.00 C ATOM 484 C GLN A 30 -5.109 -10.771 -0.489 1.00 0.00 C ATOM 485 O GLN A 30 -4.940 -9.675 -1.022 1.00 0.00 O ATOM 486 CB GLN A 30 -3.344 -12.441 -1.040 1.00 0.00 C ATOM 487 CG GLN A 30 -1.994 -13.018 -0.711 1.00 0.00 C ATOM 488 CD GLN A 30 -1.417 -13.788 -1.867 1.00 0.00 C ATOM 489 OE1 GLN A 30 -0.719 -13.239 -2.706 1.00 0.00 O ATOM 490 NE2 GLN A 30 -1.719 -15.037 -1.936 1.00 0.00 N ATOM 0 H GLN A 30 -4.205 -13.322 1.137 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.148 -10.847 0.345 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.038 -13.258 -1.234 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.265 -11.864 -1.962 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.313 -12.213 -0.434 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.081 -13.674 0.155 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.305 -15.461 -1.216 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.373 -15.603 -2.710 1.00 0.00 H new ATOM 499 N GLN A 31 -6.304 -11.322 -0.309 1.00 0.00 N ATOM 500 CA GLN A 31 -7.534 -10.669 -0.720 1.00 0.00 C ATOM 501 C GLN A 31 -7.670 -9.337 0.014 1.00 0.00 C ATOM 502 O GLN A 31 -8.051 -8.331 -0.588 1.00 0.00 O ATOM 503 CB GLN A 31 -8.735 -11.568 -0.429 1.00 0.00 C ATOM 504 CG GLN A 31 -10.060 -11.046 -0.948 1.00 0.00 C ATOM 505 CD GLN A 31 -11.208 -11.949 -0.566 1.00 0.00 C ATOM 506 OE1 GLN A 31 -11.556 -12.882 -1.296 1.00 0.00 O ATOM 507 NE2 GLN A 31 -11.798 -11.693 0.566 1.00 0.00 N ATOM 0 H GLN A 31 -6.444 -12.234 0.126 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.503 -10.483 -1.793 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.551 -12.549 -0.866 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.813 -11.709 0.649 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.237 -10.046 -0.552 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.015 -10.955 -2.033 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.481 -10.913 1.141 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.577 -12.273 0.878 1.00 0.00 H new ATOM 516 N ARG A 32 -7.302 -9.331 1.305 1.00 0.00 N ATOM 517 CA ARG A 32 -7.324 -8.112 2.115 1.00 0.00 C ATOM 518 C ARG A 32 -6.403 -7.089 1.495 1.00 0.00 C ATOM 519 O ARG A 32 -6.759 -5.926 1.351 1.00 0.00 O ATOM 520 CB ARG A 32 -6.803 -8.348 3.522 1.00 0.00 C ATOM 521 CG ARG A 32 -7.447 -9.447 4.323 1.00 0.00 C ATOM 522 CD ARG A 32 -6.760 -9.523 5.671 1.00 0.00 C ATOM 523 NE ARG A 32 -5.291 -9.595 5.512 1.00 0.00 N ATOM 524 CZ ARG A 32 -4.392 -9.122 6.396 1.00 0.00 C ATOM 525 NH1 ARG A 32 -4.795 -8.603 7.544 1.00 0.00 N ATOM 526 NH2 ARG A 32 -3.092 -9.184 6.126 1.00 0.00 N ATOM 0 H ARG A 32 -6.986 -10.161 1.807 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.361 -7.779 2.155 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -5.736 -8.561 3.455 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.908 -7.418 4.081 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.511 -9.249 4.451 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -7.360 -10.399 3.799 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.023 -8.649 6.267 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.114 -10.398 6.215 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.931 -10.038 4.667 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.790 -8.560 7.763 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.110 -8.246 8.211 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.773 -9.591 5.247 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.414 -8.825 6.798 1.00 0.00 H new ATOM 540 N CYS A 33 -5.215 -7.540 1.134 1.00 0.00 N ATOM 541 CA CYS A 33 -4.203 -6.694 0.525 1.00 0.00 C ATOM 542 C CYS A 33 -4.726 -6.103 -0.781 1.00 0.00 C ATOM 543 O CYS A 33 -4.524 -4.923 -1.069 1.00 0.00 O ATOM 544 CB CYS A 33 -2.941 -7.508 0.276 1.00 0.00 C ATOM 545 SG CYS A 33 -2.342 -8.397 1.748 1.00 0.00 S ATOM 0 H CYS A 33 -4.923 -8.510 1.256 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.966 -5.872 1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.135 -8.228 -0.519 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.155 -6.843 -0.081 1.00 0.00 H new ATOM 550 N GLN A 34 -5.431 -6.926 -1.551 1.00 0.00 N ATOM 551 CA GLN A 34 -6.050 -6.481 -2.786 1.00 0.00 C ATOM 552 C GLN A 34 -7.104 -5.431 -2.485 1.00 0.00 C ATOM 553 O GLN A 34 -7.203 -4.439 -3.182 1.00 0.00 O ATOM 554 CB GLN A 34 -6.673 -7.658 -3.547 1.00 0.00 C ATOM 555 CG GLN A 34 -5.662 -8.704 -4.002 1.00 0.00 C ATOM 556 CD GLN A 34 -4.656 -8.177 -5.018 1.00 0.00 C ATOM 557 OE1 GLN A 34 -3.516 -8.611 -5.048 1.00 0.00 O ATOM 558 NE2 GLN A 34 -5.076 -7.284 -5.882 1.00 0.00 N ATOM 0 H GLN A 34 -5.586 -7.911 -1.336 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.278 -6.043 -3.419 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.416 -8.138 -2.909 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.202 -7.275 -4.419 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -5.124 -9.080 -3.132 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.196 -9.549 -4.436 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -6.035 -6.939 -5.833 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -4.444 -6.935 -6.603 1.00 0.00 H new ATOM 567 N GLN A 35 -7.865 -5.645 -1.408 1.00 0.00 N ATOM 568 CA GLN A 35 -8.887 -4.689 -0.986 1.00 0.00 C ATOM 569 C GLN A 35 -8.246 -3.364 -0.617 1.00 0.00 C ATOM 570 O GLN A 35 -8.754 -2.318 -0.965 1.00 0.00 O ATOM 571 CB GLN A 35 -9.726 -5.204 0.198 1.00 0.00 C ATOM 572 CG GLN A 35 -10.496 -6.495 -0.063 1.00 0.00 C ATOM 573 CD GLN A 35 -11.322 -6.443 -1.328 1.00 0.00 C ATOM 574 OE1 GLN A 35 -12.475 -6.009 -1.320 1.00 0.00 O ATOM 575 NE2 GLN A 35 -10.768 -6.926 -2.405 1.00 0.00 N ATOM 0 H GLN A 35 -7.791 -6.471 -0.815 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.561 -4.554 -1.832 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.065 -5.360 1.050 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.436 -4.428 0.484 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.792 -7.325 -0.129 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.151 -6.699 0.784 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.811 -7.276 -2.373 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.292 -6.953 -3.280 1.00 0.00 H new ATOM 584 N GLU A 36 -7.104 -3.430 0.053 1.00 0.00 N ATOM 585 CA GLU A 36 -6.355 -2.244 0.441 1.00 0.00 C ATOM 586 C GLU A 36 -5.907 -1.475 -0.774 1.00 0.00 C ATOM 587 O GLU A 36 -6.058 -0.268 -0.841 1.00 0.00 O ATOM 588 CB GLU A 36 -5.152 -2.606 1.292 1.00 0.00 C ATOM 589 CG GLU A 36 -5.513 -3.163 2.647 1.00 0.00 C ATOM 590 CD GLU A 36 -6.454 -2.252 3.402 1.00 0.00 C ATOM 591 OE1 GLU A 36 -6.004 -1.223 3.926 1.00 0.00 O ATOM 592 OE2 GLU A 36 -7.653 -2.558 3.498 1.00 0.00 O ATOM 0 H GLU A 36 -6.671 -4.307 0.343 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.021 -1.616 1.034 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.547 -3.338 0.757 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.533 -1.719 1.427 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.977 -4.142 2.525 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -4.605 -3.311 3.232 1.00 0.00 H new ATOM 599 N TYR A 37 -5.379 -2.191 -1.729 1.00 0.00 N ATOM 600 CA TYR A 37 -4.962 -1.623 -2.997 1.00 0.00 C ATOM 601 C TYR A 37 -6.153 -0.947 -3.706 1.00 0.00 C ATOM 602 O TYR A 37 -6.003 0.121 -4.323 1.00 0.00 O ATOM 603 CB TYR A 37 -4.335 -2.713 -3.874 1.00 0.00 C ATOM 604 CG TYR A 37 -3.819 -2.223 -5.205 1.00 0.00 C ATOM 605 CD1 TYR A 37 -4.473 -2.540 -6.383 1.00 0.00 C ATOM 606 CD2 TYR A 37 -2.683 -1.435 -5.277 1.00 0.00 C ATOM 607 CE1 TYR A 37 -4.008 -2.087 -7.597 1.00 0.00 C ATOM 608 CE2 TYR A 37 -2.211 -0.977 -6.486 1.00 0.00 C ATOM 609 CZ TYR A 37 -2.880 -1.305 -7.646 1.00 0.00 C ATOM 610 OH TYR A 37 -2.422 -0.850 -8.868 1.00 0.00 O ATOM 0 H TYR A 37 -5.222 -3.196 -1.655 1.00 0.00 H new ATOM 0 HA TYR A 37 -4.210 -0.855 -2.815 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.513 -3.174 -3.327 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.077 -3.492 -4.050 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.362 -3.152 -6.349 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.158 -1.175 -4.369 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.528 -2.346 -8.507 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.322 -0.365 -6.526 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.616 -0.309 -8.734 1.00 0.00 H new