USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 11 TYR OH : rot 30:sc= 0.121 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 158:sc= 0.166 (180deg=-0.537) USER MOD Set 2.1: A 13 CYS SG : rot -165:sc= -0.799 USER MOD Set 2.2: A 16 CYS SG : rot -47:sc= -0.0209 USER MOD Set 2.3: A 29 HIS : no HD1:sc= -0.315 K(o=-8.3,f=-15!) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -7.17! X(o=-8.3!,f=-8) USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= -0.016 (180deg=-0.216) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.564 USER MOD Single : A 25 GLN : amide:sc= -0.912 K(o=-0.91,f=-2.9!) USER MOD Single : A 34 THR OG1 : rot -47:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 83 N LYS A 9 -12.820 2.087 7.563 1.00 0.00 N ATOM 84 CA LYS A 9 -11.545 2.638 7.117 1.00 0.00 C ATOM 85 C LYS A 9 -11.762 3.804 6.158 1.00 0.00 C ATOM 86 O LYS A 9 -11.912 3.626 4.949 1.00 0.00 O ATOM 87 CB LYS A 9 -10.708 1.553 6.436 1.00 0.00 C ATOM 88 CG LYS A 9 -10.324 0.411 7.361 1.00 0.00 C ATOM 89 CD LYS A 9 -9.429 -0.598 6.660 1.00 0.00 C ATOM 90 CE LYS A 9 -9.142 -1.799 7.547 1.00 0.00 C ATOM 91 NZ LYS A 9 -10.371 -2.595 7.818 1.00 0.00 N ATOM 0 HA LYS A 9 -11.010 3.005 7.993 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.267 1.152 5.590 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.801 2.004 6.034 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.810 0.808 8.237 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.225 -0.087 7.719 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.906 -0.931 5.738 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.491 -0.120 6.378 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.396 -2.434 7.068 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.714 -1.460 8.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.106 -3.518 8.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.973 -2.085 8.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.894 -2.739 6.931 1.00 0.00 H new ATOM 105 N PRO A 10 -11.779 5.028 6.708 1.00 0.00 N ATOM 106 CA PRO A 10 -11.975 6.247 5.918 1.00 0.00 C ATOM 107 C PRO A 10 -10.779 6.558 5.025 1.00 0.00 C ATOM 108 O PRO A 10 -10.940 6.945 3.867 1.00 0.00 O ATOM 109 CB PRO A 10 -12.144 7.335 6.982 1.00 0.00 C ATOM 110 CG PRO A 10 -11.432 6.808 8.180 1.00 0.00 C ATOM 111 CD PRO A 10 -11.607 5.315 8.142 1.00 0.00 C ATOM 0 HA PRO A 10 -12.822 6.160 5.238 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.716 8.281 6.652 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.197 7.519 7.196 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.376 7.078 8.157 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.848 7.226 9.097 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.740 4.798 8.554 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.473 4.997 8.722 1.00 0.00 H new ATOM 119 N TYR A 11 -9.579 6.385 5.569 1.00 0.00 N ATOM 120 CA TYR A 11 -8.356 6.648 4.821 1.00 0.00 C ATOM 121 C TYR A 11 -8.145 5.599 3.734 1.00 0.00 C ATOM 122 O TYR A 11 -7.688 4.489 4.007 1.00 0.00 O ATOM 123 CB TYR A 11 -7.152 6.671 5.764 1.00 0.00 C ATOM 124 CG TYR A 11 -7.335 7.581 6.958 1.00 0.00 C ATOM 125 CD1 TYR A 11 -7.982 7.133 8.104 1.00 0.00 C ATOM 126 CD2 TYR A 11 -6.863 8.887 6.941 1.00 0.00 C ATOM 127 CE1 TYR A 11 -8.153 7.960 9.197 1.00 0.00 C ATOM 128 CE2 TYR A 11 -7.028 9.721 8.030 1.00 0.00 C ATOM 129 CZ TYR A 11 -7.673 9.253 9.155 1.00 0.00 C ATOM 130 OH TYR A 11 -7.841 10.081 10.242 1.00 0.00 O ATOM 0 H TYR A 11 -9.428 6.064 6.525 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.455 7.623 4.344 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.958 5.658 6.116 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.271 6.989 5.207 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.357 6.121 8.140 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.358 9.257 6.061 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.659 7.597 10.079 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.654 10.734 8.000 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.855 9.545 11.062 1.00 0.00 H new ATOM 140 N VAL A 12 -8.480 5.960 2.499 1.00 0.00 N ATOM 141 CA VAL A 12 -8.326 5.051 1.369 1.00 0.00 C ATOM 142 C VAL A 12 -7.231 5.531 0.423 1.00 0.00 C ATOM 143 O VAL A 12 -7.166 6.712 0.079 1.00 0.00 O ATOM 144 CB VAL A 12 -9.642 4.907 0.582 1.00 0.00 C ATOM 145 CG1 VAL A 12 -9.450 3.989 -0.616 1.00 0.00 C ATOM 146 CG2 VAL A 12 -10.750 4.390 1.488 1.00 0.00 C ATOM 0 H VAL A 12 -8.860 6.875 2.256 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.048 4.080 1.779 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.934 5.890 0.213 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.390 3.899 -1.160 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.688 4.405 -1.275 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.134 3.004 -0.273 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.673 4.294 0.916 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.468 3.416 1.888 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.904 5.089 2.310 1.00 0.00 H new ATOM 156 N CYS A 13 -6.371 4.608 0.005 1.00 0.00 N ATOM 157 CA CYS A 13 -5.278 4.936 -0.902 1.00 0.00 C ATOM 158 C CYS A 13 -5.798 5.175 -2.317 1.00 0.00 C ATOM 159 O CYS A 13 -6.435 4.306 -2.910 1.00 0.00 O ATOM 160 CB CYS A 13 -4.241 3.811 -0.911 1.00 0.00 C ATOM 161 SG CYS A 13 -2.557 4.356 -1.342 1.00 0.00 S ATOM 0 H CYS A 13 -6.410 3.627 0.280 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.807 5.853 -0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.219 3.343 0.073 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.557 3.046 -1.620 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.827 3.320 -1.632 1.00 0.00 H new ATOM 166 N ASN A 14 -5.520 6.360 -2.851 1.00 0.00 N ATOM 167 CA ASN A 14 -5.959 6.713 -4.196 1.00 0.00 C ATOM 168 C ASN A 14 -5.017 6.133 -5.246 1.00 0.00 C ATOM 169 O ASN A 14 -5.237 6.291 -6.446 1.00 0.00 O ATOM 170 CB ASN A 14 -6.034 8.234 -4.347 1.00 0.00 C ATOM 171 CG ASN A 14 -7.044 8.860 -3.404 1.00 0.00 C ATOM 172 OD1 ASN A 14 -7.922 8.177 -2.875 1.00 0.00 O ATOM 173 ND2 ASN A 14 -6.924 10.165 -3.189 1.00 0.00 N ATOM 0 H ASN A 14 -4.993 7.091 -2.373 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.951 6.289 -4.350 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.050 8.664 -4.159 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.299 8.482 -5.375 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.575 10.641 -2.564 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.181 10.691 -3.649 1.00 0.00 H new ATOM 180 N GLU A 15 -3.968 5.460 -4.785 1.00 0.00 N ATOM 181 CA GLU A 15 -2.992 4.856 -5.685 1.00 0.00 C ATOM 182 C GLU A 15 -3.383 3.421 -6.027 1.00 0.00 C ATOM 183 O GLU A 15 -3.362 3.021 -7.191 1.00 0.00 O ATOM 184 CB GLU A 15 -1.599 4.880 -5.054 1.00 0.00 C ATOM 185 CG GLU A 15 -0.908 6.230 -5.156 1.00 0.00 C ATOM 186 CD GLU A 15 -1.833 7.385 -4.826 1.00 0.00 C ATOM 187 OE1 GLU A 15 -1.910 7.763 -3.638 1.00 0.00 O ATOM 188 OE2 GLU A 15 -2.479 7.911 -5.756 1.00 0.00 O ATOM 0 H GLU A 15 -3.772 5.319 -3.794 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.975 5.439 -6.606 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.680 4.601 -4.003 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.978 4.126 -5.537 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.054 6.249 -4.479 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.518 6.359 -6.166 1.00 0.00 H new ATOM 195 N CYS A 16 -3.738 2.651 -5.004 1.00 0.00 N ATOM 196 CA CYS A 16 -4.133 1.261 -5.194 1.00 0.00 C ATOM 197 C CYS A 16 -5.571 1.036 -4.736 1.00 0.00 C ATOM 198 O CYS A 16 -6.324 0.291 -5.362 1.00 0.00 O ATOM 199 CB CYS A 16 -3.191 0.332 -4.425 1.00 0.00 C ATOM 200 SG CYS A 16 -3.136 0.647 -2.632 1.00 0.00 S ATOM 0 H CYS A 16 -3.760 2.967 -4.034 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.069 1.034 -6.258 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.499 -0.700 -4.592 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.185 0.434 -4.832 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.001 1.922 -2.419 1.00 0.00 H new ATOM 205 N GLY A 17 -5.946 1.687 -3.639 1.00 0.00 N ATOM 206 CA GLY A 17 -7.292 1.546 -3.116 1.00 0.00 C ATOM 207 C GLY A 17 -7.323 0.837 -1.776 1.00 0.00 C ATOM 208 O GLY A 17 -8.328 0.230 -1.409 1.00 0.00 O ATOM 0 H GLY A 17 -5.341 2.310 -3.103 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.743 2.533 -3.012 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.900 0.992 -3.831 1.00 0.00 H new ATOM 212 N LYS A 18 -6.217 0.913 -1.044 1.00 0.00 N ATOM 213 CA LYS A 18 -6.119 0.274 0.263 1.00 0.00 C ATOM 214 C LYS A 18 -6.645 1.195 1.360 1.00 0.00 C ATOM 215 O LYS A 18 -6.212 2.340 1.483 1.00 0.00 O ATOM 216 CB LYS A 18 -4.667 -0.110 0.559 1.00 0.00 C ATOM 217 CG LYS A 18 -4.530 -1.236 1.569 1.00 0.00 C ATOM 218 CD LYS A 18 -3.193 -1.946 1.434 1.00 0.00 C ATOM 219 CE LYS A 18 -3.165 -3.239 2.234 1.00 0.00 C ATOM 220 NZ LYS A 18 -3.014 -2.984 3.694 1.00 0.00 N ATOM 0 H LYS A 18 -5.375 1.411 -1.334 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.731 -0.628 0.245 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.181 -0.406 -0.371 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.137 0.767 0.931 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.630 -0.835 2.578 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.339 -1.952 1.429 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.999 -2.163 0.383 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.394 -1.288 1.776 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.085 -3.797 2.056 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.341 -3.863 1.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.999 -3.890 4.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.124 -2.474 3.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.813 -2.410 4.031 1.00 0.00 H new ATOM 234 N ALA A 19 -7.581 0.686 2.155 1.00 0.00 N ATOM 235 CA ALA A 19 -8.163 1.461 3.243 1.00 0.00 C ATOM 236 C ALA A 19 -7.441 1.190 4.558 1.00 0.00 C ATOM 237 O ALA A 19 -6.990 0.073 4.812 1.00 0.00 O ATOM 238 CB ALA A 19 -9.646 1.149 3.379 1.00 0.00 C ATOM 0 H ALA A 19 -7.952 -0.260 2.065 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.046 2.518 3.006 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.068 1.735 4.196 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.157 1.401 2.450 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.777 0.087 3.589 1.00 0.00 H new ATOM 244 N PHE A 20 -7.333 2.220 5.391 1.00 0.00 N ATOM 245 CA PHE A 20 -6.663 2.093 6.681 1.00 0.00 C ATOM 246 C PHE A 20 -7.458 2.793 7.778 1.00 0.00 C ATOM 247 O PHE A 20 -7.644 4.009 7.746 1.00 0.00 O ATOM 248 CB PHE A 20 -5.251 2.678 6.605 1.00 0.00 C ATOM 249 CG PHE A 20 -4.425 2.109 5.487 1.00 0.00 C ATOM 250 CD1 PHE A 20 -4.627 2.522 4.180 1.00 0.00 C ATOM 251 CD2 PHE A 20 -3.447 1.161 5.743 1.00 0.00 C ATOM 252 CE1 PHE A 20 -3.868 2.001 3.148 1.00 0.00 C ATOM 253 CE2 PHE A 20 -2.686 0.637 4.716 1.00 0.00 C ATOM 254 CZ PHE A 20 -2.897 1.056 3.417 1.00 0.00 C ATOM 0 H PHE A 20 -7.700 3.151 5.196 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.597 1.033 6.926 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.320 3.759 6.481 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -4.740 2.498 7.551 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.386 3.259 3.965 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.278 0.828 6.756 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.034 2.332 2.134 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.926 -0.100 4.929 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.304 0.646 2.613 1.00 0.00 H new ATOM 264 N GLY A 21 -7.926 2.016 8.750 1.00 0.00 N ATOM 265 CA GLY A 21 -8.697 2.578 9.844 1.00 0.00 C ATOM 266 C GLY A 21 -8.002 3.756 10.497 1.00 0.00 C ATOM 267 O GLY A 21 -8.626 4.529 11.225 1.00 0.00 O ATOM 0 H GLY A 21 -7.785 1.007 8.799 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.671 2.895 9.472 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.877 1.806 10.592 1.00 0.00 H new ATOM 271 N LEU A 22 -6.706 3.893 10.239 1.00 0.00 N ATOM 272 CA LEU A 22 -5.924 4.985 10.809 1.00 0.00 C ATOM 273 C LEU A 22 -5.294 5.835 9.710 1.00 0.00 C ATOM 274 O LEU A 22 -5.116 5.377 8.581 1.00 0.00 O ATOM 275 CB LEU A 22 -4.835 4.432 11.730 1.00 0.00 C ATOM 276 CG LEU A 22 -5.205 4.308 13.208 1.00 0.00 C ATOM 277 CD1 LEU A 22 -4.064 3.680 13.993 1.00 0.00 C ATOM 278 CD2 LEU A 22 -5.565 5.670 13.784 1.00 0.00 C ATOM 0 H LEU A 22 -6.175 3.262 9.639 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.596 5.616 11.390 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.544 3.447 11.365 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.958 5.074 11.648 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.077 3.659 13.291 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.346 3.600 15.043 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.853 2.687 13.597 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.174 4.303 13.903 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.826 5.562 14.837 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.713 6.342 13.688 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.415 6.082 13.240 1.00 0.00 H new ATOM 290 N LYS A 23 -4.955 7.074 10.049 1.00 0.00 N ATOM 291 CA LYS A 23 -4.341 7.988 9.093 1.00 0.00 C ATOM 292 C LYS A 23 -2.905 7.574 8.789 1.00 0.00 C ATOM 293 O LYS A 23 -2.600 7.117 7.688 1.00 0.00 O ATOM 294 CB LYS A 23 -4.366 9.419 9.636 1.00 0.00 C ATOM 295 CG LYS A 23 -3.614 10.412 8.767 1.00 0.00 C ATOM 296 CD LYS A 23 -3.526 11.777 9.429 1.00 0.00 C ATOM 297 CE LYS A 23 -4.693 12.667 9.029 1.00 0.00 C ATOM 298 NZ LYS A 23 -5.877 12.457 9.908 1.00 0.00 N ATOM 0 H LYS A 23 -5.095 7.469 10.979 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.916 7.946 8.168 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.402 9.744 9.732 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.936 9.426 10.637 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.610 10.037 8.570 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.114 10.506 7.803 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.513 11.657 10.512 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.588 12.258 9.151 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.386 13.712 9.077 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.968 12.462 7.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.493 13.294 9.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.406 11.622 9.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.560 12.308 10.887 1.00 0.00 H new ATOM 312 N SER A 24 -2.026 7.735 9.774 1.00 0.00 N ATOM 313 CA SER A 24 -0.621 7.379 9.610 1.00 0.00 C ATOM 314 C SER A 24 -0.480 6.045 8.884 1.00 0.00 C ATOM 315 O SER A 24 0.400 5.877 8.040 1.00 0.00 O ATOM 316 CB SER A 24 0.070 7.307 10.973 1.00 0.00 C ATOM 317 OG SER A 24 1.355 6.719 10.863 1.00 0.00 O ATOM 0 H SER A 24 -2.262 8.109 10.693 1.00 0.00 H new ATOM 0 HA SER A 24 -0.143 8.152 9.008 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.160 8.309 11.392 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.541 6.726 11.664 1.00 0.00 H new ATOM 0 HG SER A 24 1.776 6.686 11.747 1.00 0.00 H new ATOM 323 N GLN A 25 -1.353 5.101 9.219 1.00 0.00 N ATOM 324 CA GLN A 25 -1.324 3.781 8.599 1.00 0.00 C ATOM 325 C GLN A 25 -1.281 3.895 7.079 1.00 0.00 C ATOM 326 O GLN A 25 -0.545 3.166 6.412 1.00 0.00 O ATOM 327 CB GLN A 25 -2.547 2.967 9.027 1.00 0.00 C ATOM 328 CG GLN A 25 -2.523 2.559 10.491 1.00 0.00 C ATOM 329 CD GLN A 25 -1.266 1.799 10.865 1.00 0.00 C ATOM 330 OE1 GLN A 25 -0.537 1.318 9.998 1.00 0.00 O ATOM 331 NE2 GLN A 25 -1.005 1.688 12.162 1.00 0.00 N ATOM 0 H GLN A 25 -2.088 5.225 9.915 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.421 3.270 8.932 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.447 3.551 8.836 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.611 2.071 8.410 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.603 3.450 11.114 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.394 1.940 10.706 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.637 2.103 12.847 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.172 1.188 12.474 1.00 0.00 H new ATOM 340 N LEU A 26 -2.075 4.811 6.536 1.00 0.00 N ATOM 341 CA LEU A 26 -2.128 5.020 5.093 1.00 0.00 C ATOM 342 C LEU A 26 -0.923 5.823 4.615 1.00 0.00 C ATOM 343 O LEU A 26 -0.305 5.490 3.603 1.00 0.00 O ATOM 344 CB LEU A 26 -3.421 5.742 4.710 1.00 0.00 C ATOM 345 CG LEU A 26 -3.493 6.275 3.278 1.00 0.00 C ATOM 346 CD1 LEU A 26 -3.713 5.135 2.295 1.00 0.00 C ATOM 347 CD2 LEU A 26 -4.599 7.312 3.151 1.00 0.00 C ATOM 0 H LEU A 26 -2.691 5.421 7.073 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.107 4.044 4.608 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.255 5.058 4.864 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.564 6.578 5.395 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.543 6.754 3.040 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.762 5.533 1.281 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.887 4.427 2.368 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.648 4.627 2.531 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.636 7.681 2.126 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.556 6.857 3.408 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.399 8.142 3.828 1.00 0.00 H new ATOM 359 N ILE A 27 -0.593 6.881 5.349 1.00 0.00 N ATOM 360 CA ILE A 27 0.540 7.729 5.001 1.00 0.00 C ATOM 361 C ILE A 27 1.804 6.900 4.795 1.00 0.00 C ATOM 362 O ILE A 27 2.572 7.143 3.864 1.00 0.00 O ATOM 363 CB ILE A 27 0.805 8.788 6.088 1.00 0.00 C ATOM 364 CG1 ILE A 27 -0.500 9.482 6.483 1.00 0.00 C ATOM 365 CG2 ILE A 27 1.825 9.805 5.598 1.00 0.00 C ATOM 366 CD1 ILE A 27 -0.300 10.661 7.410 1.00 0.00 C ATOM 0 H ILE A 27 -1.095 7.171 6.188 1.00 0.00 H new ATOM 0 HA ILE A 27 0.283 8.233 4.069 1.00 0.00 H new ATOM 0 HB ILE A 27 1.211 8.290 6.969 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.009 9.821 5.581 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.156 8.758 6.966 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.002 10.547 6.377 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.760 9.297 5.361 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.445 10.300 4.705 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.267 11.105 7.648 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.181 10.324 8.328 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.330 11.405 6.922 1.00 0.00 H new ATOM 378 N ILE A 28 2.012 5.921 5.669 1.00 0.00 N ATOM 379 CA ILE A 28 3.181 5.055 5.582 1.00 0.00 C ATOM 380 C ILE A 28 3.080 4.116 4.385 1.00 0.00 C ATOM 381 O ILE A 28 4.087 3.772 3.765 1.00 0.00 O ATOM 382 CB ILE A 28 3.359 4.219 6.863 1.00 0.00 C ATOM 383 CG1 ILE A 28 3.408 5.131 8.090 1.00 0.00 C ATOM 384 CG2 ILE A 28 4.622 3.375 6.772 1.00 0.00 C ATOM 385 CD1 ILE A 28 2.884 4.478 9.350 1.00 0.00 C ATOM 0 H ILE A 28 1.386 5.708 6.446 1.00 0.00 H new ATOM 0 HA ILE A 28 4.047 5.705 5.459 1.00 0.00 H new ATOM 0 HB ILE A 28 2.505 3.550 6.965 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.438 5.448 8.256 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.826 6.030 7.888 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.735 2.789 7.684 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.550 2.703 5.916 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.487 4.027 6.650 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.949 5.183 10.179 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.844 4.186 9.203 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.481 3.594 9.577 1.00 0.00 H new ATOM 397 N HIS A 29 1.858 3.704 4.064 1.00 0.00 N ATOM 398 CA HIS A 29 1.624 2.806 2.939 1.00 0.00 C ATOM 399 C HIS A 29 1.861 3.523 1.613 1.00 0.00 C ATOM 400 O HIS A 29 2.580 3.025 0.748 1.00 0.00 O ATOM 401 CB HIS A 29 0.199 2.254 2.986 1.00 0.00 C ATOM 402 CG HIS A 29 -0.224 1.577 1.719 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.098 0.270 1.420 1.00 0.00 N ATOM 404 CD2 HIS A 29 -0.949 2.034 0.671 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.409 -0.048 0.242 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.050 1.005 -0.233 1.00 0.00 N ATOM 0 H HIS A 29 1.014 3.978 4.567 1.00 0.00 H new ATOM 0 HA HIS A 29 2.328 1.978 3.015 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.120 1.545 3.811 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.491 3.070 3.200 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.369 3.023 0.566 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.315 -1.005 -0.249 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.540 1.047 -1.126 1.00 0.00 H new ATOM 414 N GLU A 30 1.249 4.693 1.461 1.00 0.00 N ATOM 415 CA GLU A 30 1.392 5.477 0.240 1.00 0.00 C ATOM 416 C GLU A 30 2.862 5.624 -0.143 1.00 0.00 C ATOM 417 O GLU A 30 3.188 5.935 -1.288 1.00 0.00 O ATOM 418 CB GLU A 30 0.759 6.858 0.416 1.00 0.00 C ATOM 419 CG GLU A 30 -0.712 6.810 0.793 1.00 0.00 C ATOM 420 CD GLU A 30 -1.221 8.133 1.329 1.00 0.00 C ATOM 421 OE1 GLU A 30 -0.396 8.932 1.820 1.00 0.00 O ATOM 422 OE2 GLU A 30 -2.445 8.371 1.258 1.00 0.00 O ATOM 0 H GLU A 30 0.650 5.119 2.168 1.00 0.00 H new ATOM 0 HA GLU A 30 0.876 4.949 -0.562 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.305 7.403 1.186 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.870 7.420 -0.511 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.298 6.527 -0.081 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.865 6.035 1.544 1.00 0.00 H new ATOM 429 N ARG A 31 3.745 5.399 0.825 1.00 0.00 N ATOM 430 CA ARG A 31 5.180 5.508 0.591 1.00 0.00 C ATOM 431 C ARG A 31 5.607 4.637 -0.586 1.00 0.00 C ATOM 432 O ARG A 31 6.548 4.969 -1.308 1.00 0.00 O ATOM 433 CB ARG A 31 5.955 5.104 1.847 1.00 0.00 C ATOM 434 CG ARG A 31 5.710 6.019 3.035 1.00 0.00 C ATOM 435 CD ARG A 31 6.398 5.500 4.288 1.00 0.00 C ATOM 436 NE ARG A 31 7.639 4.796 3.980 1.00 0.00 N ATOM 437 CZ ARG A 31 8.763 5.409 3.625 1.00 0.00 C ATOM 438 NH1 ARG A 31 8.802 6.731 3.534 1.00 0.00 N ATOM 439 NH2 ARG A 31 9.852 4.698 3.360 1.00 0.00 N ATOM 0 H ARG A 31 3.492 5.140 1.779 1.00 0.00 H new ATOM 0 HA ARG A 31 5.406 6.547 0.352 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.680 4.085 2.121 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.021 5.096 1.619 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.075 7.020 2.806 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.638 6.104 3.215 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.611 6.334 4.956 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.723 4.829 4.820 1.00 0.00 H new ATOM 0 HE ARG A 31 7.644 3.778 4.041 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.967 7.281 3.737 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.667 7.198 3.261 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.826 3.681 3.429 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.715 5.169 3.087 1.00 0.00 H new ATOM 453 N ILE A 32 4.909 3.522 -0.774 1.00 0.00 N ATOM 454 CA ILE A 32 5.216 2.604 -1.863 1.00 0.00 C ATOM 455 C ILE A 32 5.018 3.274 -3.219 1.00 0.00 C ATOM 456 O ILE A 32 5.575 2.837 -4.227 1.00 0.00 O ATOM 457 CB ILE A 32 4.341 1.338 -1.796 1.00 0.00 C ATOM 458 CG1 ILE A 32 2.883 1.682 -2.108 1.00 0.00 C ATOM 459 CG2 ILE A 32 4.456 0.687 -0.426 1.00 0.00 C ATOM 460 CD1 ILE A 32 1.967 0.479 -2.118 1.00 0.00 C ATOM 0 H ILE A 32 4.127 3.233 -0.186 1.00 0.00 H new ATOM 0 HA ILE A 32 6.262 2.319 -1.750 1.00 0.00 H new ATOM 0 HB ILE A 32 4.695 0.629 -2.544 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.521 2.398 -1.370 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.834 2.174 -3.080 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.832 -0.206 -0.394 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.494 0.411 -0.240 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.124 1.389 0.339 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.950 0.798 -2.346 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.304 -0.229 -2.876 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.986 -0.001 -1.140 1.00 0.00 H new ATOM 472 N HIS A 33 4.222 4.338 -3.236 1.00 0.00 N ATOM 473 CA HIS A 33 3.952 5.071 -4.468 1.00 0.00 C ATOM 474 C HIS A 33 4.813 6.329 -4.551 1.00 0.00 C ATOM 475 O HIS A 33 5.352 6.656 -5.609 1.00 0.00 O ATOM 476 CB HIS A 33 2.472 5.446 -4.550 1.00 0.00 C ATOM 477 CG HIS A 33 1.548 4.288 -4.328 1.00 0.00 C ATOM 478 ND1 HIS A 33 1.471 3.212 -5.186 1.00 0.00 N ATOM 479 CD2 HIS A 33 0.660 4.041 -3.337 1.00 0.00 C ATOM 480 CE1 HIS A 33 0.575 2.354 -4.734 1.00 0.00 C ATOM 481 NE2 HIS A 33 0.068 2.833 -3.612 1.00 0.00 N ATOM 0 H HIS A 33 3.753 4.712 -2.411 1.00 0.00 H new ATOM 0 HA HIS A 33 4.202 4.424 -5.309 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.259 6.217 -3.810 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.269 5.880 -5.529 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.455 4.676 -2.488 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.303 1.419 -5.202 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.647 2.379 -3.043 1.00 0.00 H new ATOM 489 N THR A 34 4.937 7.031 -3.429 1.00 0.00 N ATOM 490 CA THR A 34 5.730 8.252 -3.376 1.00 0.00 C ATOM 491 C THR A 34 7.039 8.092 -4.139 1.00 0.00 C ATOM 492 O THR A 34 7.560 9.051 -4.708 1.00 0.00 O ATOM 493 CB THR A 34 6.042 8.657 -1.923 1.00 0.00 C ATOM 494 OG1 THR A 34 6.920 7.696 -1.325 1.00 0.00 O ATOM 495 CG2 THR A 34 4.764 8.762 -1.104 1.00 0.00 C ATOM 0 H THR A 34 4.498 6.774 -2.545 1.00 0.00 H new ATOM 0 HA THR A 34 5.134 9.036 -3.844 1.00 0.00 H new ATOM 0 HB THR A 34 6.527 9.633 -1.937 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.592 6.792 -1.513 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.010 9.049 -0.082 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.110 9.514 -1.545 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.256 7.798 -1.098 1.00 0.00 H new