USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 184 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 13 CYS SG : rot 120:sc= -0.0754 USER MOD Set 1.2: A 16 CYS SG : rot -54:sc= -0.186 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.34 X(o=-3,f=-3.3) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -1.44 K(o=-3,f=-3.8) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -115:sc= 0 (180deg=-0.633) USER MOD Single : A 25 GLN : amide:sc= -1.75 K(o=-1.7,f=-4.3!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.401 X(o=-0.4,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.264 10.977 4.645 1.00 0.00 N ATOM 96 CA PRO A 10 1.817 10.713 3.314 1.00 0.00 C ATOM 97 C PRO A 10 2.219 9.253 3.132 1.00 0.00 C ATOM 98 O PRO A 10 2.675 8.853 2.061 1.00 0.00 O ATOM 99 CB PRO A 10 3.049 11.618 3.255 1.00 0.00 C ATOM 100 CG PRO A 10 3.445 11.812 4.679 1.00 0.00 C ATOM 101 CD PRO A 10 2.166 11.799 5.469 1.00 0.00 C ATOM 0 HA PRO A 10 1.090 10.908 2.525 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.852 11.157 2.680 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.819 12.569 2.775 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.116 11.019 5.009 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.976 12.755 4.812 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.310 11.368 6.460 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.773 12.805 5.614 1.00 0.00 H new ATOM 109 N TYR A 11 2.046 8.462 4.185 1.00 0.00 N ATOM 110 CA TYR A 11 2.393 7.046 4.143 1.00 0.00 C ATOM 111 C TYR A 11 1.386 6.214 4.930 1.00 0.00 C ATOM 112 O TYR A 11 1.207 6.411 6.132 1.00 0.00 O ATOM 113 CB TYR A 11 3.800 6.827 4.702 1.00 0.00 C ATOM 114 CG TYR A 11 4.830 7.783 4.142 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.368 7.591 2.875 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.265 8.876 4.880 1.00 0.00 C ATOM 117 CE1 TYR A 11 6.309 8.461 2.360 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.205 9.752 4.371 1.00 0.00 C ATOM 119 CZ TYR A 11 6.724 9.540 3.111 1.00 0.00 C ATOM 120 OH TYR A 11 7.661 10.409 2.602 1.00 0.00 O ATOM 0 H TYR A 11 1.668 8.777 5.078 1.00 0.00 H new ATOM 0 HA TYR A 11 2.368 6.723 3.102 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.771 6.932 5.787 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.112 5.805 4.489 1.00 0.00 H new ATOM 0 HD1 TYR A 11 5.045 6.747 2.283 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.862 9.044 5.868 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.718 8.297 1.374 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.531 10.598 4.957 1.00 0.00 H new ATOM 0 HH TYR A 11 7.842 11.115 3.257 1.00 0.00 H new ATOM 130 N GLU A 12 0.731 5.284 4.243 1.00 0.00 N ATOM 131 CA GLU A 12 -0.259 4.422 4.878 1.00 0.00 C ATOM 132 C GLU A 12 -0.149 2.992 4.357 1.00 0.00 C ATOM 133 O GLU A 12 0.181 2.767 3.192 1.00 0.00 O ATOM 134 CB GLU A 12 -1.670 4.959 4.630 1.00 0.00 C ATOM 135 CG GLU A 12 -2.765 4.098 5.237 1.00 0.00 C ATOM 136 CD GLU A 12 -4.154 4.544 4.825 1.00 0.00 C ATOM 137 OE1 GLU A 12 -4.740 5.391 5.532 1.00 0.00 O ATOM 138 OE2 GLU A 12 -4.656 4.047 3.795 1.00 0.00 O ATOM 0 H GLU A 12 0.868 5.108 3.248 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.063 4.416 5.950 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.743 5.967 5.039 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.836 5.038 3.556 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.616 3.061 4.935 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.685 4.128 6.324 1.00 0.00 H new ATOM 145 N CYS A 13 -0.429 2.028 5.227 1.00 0.00 N ATOM 146 CA CYS A 13 -0.361 0.619 4.858 1.00 0.00 C ATOM 147 C CYS A 13 -1.640 0.180 4.150 1.00 0.00 C ATOM 148 O CYS A 13 -2.659 0.869 4.203 1.00 0.00 O ATOM 149 CB CYS A 13 -0.130 -0.245 6.099 1.00 0.00 C ATOM 150 SG CYS A 13 0.316 -1.972 5.730 1.00 0.00 S ATOM 0 H CYS A 13 -0.706 2.197 6.194 1.00 0.00 H new ATOM 0 HA CYS A 13 0.476 0.489 4.172 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.662 0.203 6.698 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.034 -0.237 6.708 1.00 0.00 H new ATOM 0 HG CYS A 13 1.484 -2.236 6.235 1.00 0.00 H new ATOM 155 N SER A 14 -1.578 -0.970 3.487 1.00 0.00 N ATOM 156 CA SER A 14 -2.729 -1.500 2.766 1.00 0.00 C ATOM 157 C SER A 14 -3.234 -2.784 3.417 1.00 0.00 C ATOM 158 O SER A 14 -4.420 -3.105 3.340 1.00 0.00 O ATOM 159 CB SER A 14 -2.364 -1.765 1.304 1.00 0.00 C ATOM 160 OG SER A 14 -2.400 -0.570 0.544 1.00 0.00 O ATOM 0 H SER A 14 -0.743 -1.553 3.434 1.00 0.00 H new ATOM 0 HA SER A 14 -3.525 -0.756 2.805 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.368 -2.205 1.249 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.057 -2.491 0.879 1.00 0.00 H new ATOM 0 HG SER A 14 -2.161 -0.766 -0.386 1.00 0.00 H new ATOM 166 N GLU A 15 -2.326 -3.513 4.056 1.00 0.00 N ATOM 167 CA GLU A 15 -2.679 -4.763 4.720 1.00 0.00 C ATOM 168 C GLU A 15 -3.540 -4.500 5.952 1.00 0.00 C ATOM 169 O GLU A 15 -4.649 -5.022 6.071 1.00 0.00 O ATOM 170 CB GLU A 15 -1.416 -5.528 5.121 1.00 0.00 C ATOM 171 CG GLU A 15 -0.683 -6.150 3.945 1.00 0.00 C ATOM 172 CD GLU A 15 -0.270 -5.126 2.906 1.00 0.00 C ATOM 173 OE1 GLU A 15 0.659 -4.340 3.185 1.00 0.00 O ATOM 174 OE2 GLU A 15 -0.876 -5.110 1.814 1.00 0.00 O ATOM 0 H GLU A 15 -1.340 -3.260 4.128 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.254 -5.368 4.018 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.740 -4.850 5.642 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.686 -6.313 5.827 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.203 -6.671 4.308 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.323 -6.898 3.478 1.00 0.00 H new ATOM 181 N CYS A 16 -3.022 -3.687 6.866 1.00 0.00 N ATOM 182 CA CYS A 16 -3.741 -3.354 8.090 1.00 0.00 C ATOM 183 C CYS A 16 -4.530 -2.059 7.922 1.00 0.00 C ATOM 184 O CYS A 16 -5.705 -1.984 8.280 1.00 0.00 O ATOM 185 CB CYS A 16 -2.765 -3.222 9.260 1.00 0.00 C ATOM 186 SG CYS A 16 -1.551 -1.877 9.067 1.00 0.00 S ATOM 0 H CYS A 16 -2.106 -3.246 6.782 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.442 -4.161 8.301 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.332 -3.056 10.176 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.231 -4.164 9.382 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.934 -2.009 7.930 1.00 0.00 H new ATOM 191 N GLY A 17 -3.875 -1.040 7.375 1.00 0.00 N ATOM 192 CA GLY A 17 -4.530 0.239 7.169 1.00 0.00 C ATOM 193 C GLY A 17 -4.056 1.297 8.146 1.00 0.00 C ATOM 194 O GLY A 17 -4.804 2.211 8.493 1.00 0.00 O ATOM 0 H GLY A 17 -2.902 -1.077 7.071 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.343 0.580 6.151 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.608 0.112 7.270 1.00 0.00 H new ATOM 198 N LYS A 18 -2.811 1.172 8.593 1.00 0.00 N ATOM 199 CA LYS A 18 -2.238 2.124 9.537 1.00 0.00 C ATOM 200 C LYS A 18 -1.553 3.273 8.803 1.00 0.00 C ATOM 201 O LYS A 18 -1.176 3.141 7.639 1.00 0.00 O ATOM 202 CB LYS A 18 -1.236 1.422 10.456 1.00 0.00 C ATOM 203 CG LYS A 18 -1.884 0.711 11.632 1.00 0.00 C ATOM 204 CD LYS A 18 -0.849 0.255 12.647 1.00 0.00 C ATOM 205 CE LYS A 18 -1.478 -0.597 13.739 1.00 0.00 C ATOM 206 NZ LYS A 18 -2.054 0.238 14.830 1.00 0.00 N ATOM 0 H LYS A 18 -2.179 0.420 8.317 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.049 2.533 10.139 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.667 0.698 9.873 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.525 2.157 10.833 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.598 1.379 12.114 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.447 -0.151 11.272 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.069 -0.316 12.142 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.368 1.125 13.094 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.260 -1.221 13.307 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.727 -1.269 14.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.473 -0.379 15.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.303 0.815 15.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.789 0.861 14.439 1.00 0.00 H new ATOM 220 N ALA A 19 -1.393 4.398 9.492 1.00 0.00 N ATOM 221 CA ALA A 19 -0.750 5.567 8.906 1.00 0.00 C ATOM 222 C ALA A 19 0.500 5.956 9.689 1.00 0.00 C ATOM 223 O ALA A 19 0.477 6.033 10.918 1.00 0.00 O ATOM 224 CB ALA A 19 -1.725 6.734 8.852 1.00 0.00 C ATOM 0 H ALA A 19 -1.700 4.524 10.457 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.447 5.313 7.890 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.231 7.601 8.412 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.587 6.460 8.244 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.056 6.979 9.861 1.00 0.00 H new ATOM 230 N PHE A 20 1.591 6.199 8.970 1.00 0.00 N ATOM 231 CA PHE A 20 2.851 6.578 9.598 1.00 0.00 C ATOM 232 C PHE A 20 3.274 7.979 9.166 1.00 0.00 C ATOM 233 O PHE A 20 2.921 8.439 8.081 1.00 0.00 O ATOM 234 CB PHE A 20 3.946 5.570 9.242 1.00 0.00 C ATOM 235 CG PHE A 20 3.570 4.147 9.539 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.832 3.407 8.630 1.00 0.00 C ATOM 237 CD2 PHE A 20 3.955 3.549 10.728 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.484 2.097 8.900 1.00 0.00 C ATOM 239 CE2 PHE A 20 3.611 2.239 11.004 1.00 0.00 C ATOM 240 CZ PHE A 20 2.874 1.512 10.089 1.00 0.00 C ATOM 0 H PHE A 20 1.628 6.140 7.952 1.00 0.00 H new ATOM 0 HA PHE A 20 2.704 6.579 10.678 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.182 5.661 8.182 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.852 5.821 9.793 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.525 3.859 7.699 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.530 4.113 11.447 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.908 1.532 8.182 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.918 1.784 11.934 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.603 0.489 10.303 1.00 0.00 H new ATOM 250 N ASN A 21 4.033 8.653 10.024 1.00 0.00 N ATOM 251 CA ASN A 21 4.504 10.002 9.733 1.00 0.00 C ATOM 252 C ASN A 21 5.728 9.966 8.823 1.00 0.00 C ATOM 253 O ASN A 21 5.916 10.848 7.984 1.00 0.00 O ATOM 254 CB ASN A 21 4.841 10.738 11.031 1.00 0.00 C ATOM 255 CG ASN A 21 3.604 11.083 11.838 1.00 0.00 C ATOM 256 OD1 ASN A 21 3.223 10.354 12.753 1.00 0.00 O ATOM 257 ND2 ASN A 21 2.970 12.201 11.501 1.00 0.00 N ATOM 0 H ASN A 21 4.335 8.287 10.927 1.00 0.00 H new ATOM 0 HA ASN A 21 3.706 10.536 9.218 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.504 10.119 11.635 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.385 11.653 10.796 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.132 12.485 12.008 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.322 12.776 10.735 1.00 0.00 H new ATOM 264 N ARG A 22 6.556 8.942 8.995 1.00 0.00 N ATOM 265 CA ARG A 22 7.762 8.791 8.190 1.00 0.00 C ATOM 266 C ARG A 22 7.642 7.597 7.247 1.00 0.00 C ATOM 267 O ARG A 22 6.969 6.614 7.557 1.00 0.00 O ATOM 268 CB ARG A 22 8.986 8.620 9.092 1.00 0.00 C ATOM 269 CG ARG A 22 9.183 9.764 10.073 1.00 0.00 C ATOM 270 CD ARG A 22 10.591 9.769 10.648 1.00 0.00 C ATOM 271 NE ARG A 22 11.596 10.077 9.634 1.00 0.00 N ATOM 272 CZ ARG A 22 12.804 10.551 9.917 1.00 0.00 C ATOM 273 NH1 ARG A 22 13.156 10.769 11.176 1.00 0.00 N ATOM 274 NH2 ARG A 22 13.663 10.808 8.938 1.00 0.00 N ATOM 0 H ARG A 22 6.414 8.204 9.685 1.00 0.00 H new ATOM 0 HA ARG A 22 7.883 9.694 7.592 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.890 7.688 9.648 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.876 8.529 8.469 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.990 10.712 9.571 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.458 9.679 10.883 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.651 10.502 11.452 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.806 8.795 11.088 1.00 0.00 H new ATOM 0 HE ARG A 22 11.357 9.919 8.655 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.498 10.573 11.931 1.00 0.00 H new ATOM 0 HH12 ARG A 22 14.084 11.133 11.390 1.00 0.00 H new ATOM 0 HH21 ARG A 22 13.395 10.641 7.968 1.00 0.00 H new ATOM 0 HH22 ARG A 22 14.591 11.172 9.156 1.00 0.00 H new ATOM 288 N LYS A 23 8.298 7.691 6.096 1.00 0.00 N ATOM 289 CA LYS A 23 8.265 6.619 5.107 1.00 0.00 C ATOM 290 C LYS A 23 8.882 5.342 5.669 1.00 0.00 C ATOM 291 O LYS A 23 8.218 4.308 5.758 1.00 0.00 O ATOM 292 CB LYS A 23 9.012 7.043 3.840 1.00 0.00 C ATOM 293 CG LYS A 23 8.789 6.111 2.662 1.00 0.00 C ATOM 294 CD LYS A 23 9.268 6.732 1.361 1.00 0.00 C ATOM 295 CE LYS A 23 10.777 6.614 1.210 1.00 0.00 C ATOM 296 NZ LYS A 23 11.486 7.786 1.795 1.00 0.00 N ATOM 0 H LYS A 23 8.859 8.498 5.824 1.00 0.00 H new ATOM 0 HA LYS A 23 7.223 6.420 4.858 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.697 8.049 3.562 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.079 7.092 4.057 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.317 5.173 2.834 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.729 5.871 2.583 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.778 6.242 0.520 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.979 7.783 1.330 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.121 5.701 1.697 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.031 6.526 0.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.969 8.312 1.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.798 8.409 2.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.186 7.457 2.490 1.00 0.00 H new ATOM 310 N ASP A 24 10.152 5.421 6.048 1.00 0.00 N ATOM 311 CA ASP A 24 10.857 4.271 6.604 1.00 0.00 C ATOM 312 C ASP A 24 9.983 3.534 7.614 1.00 0.00 C ATOM 313 O ASP A 24 9.965 2.304 7.651 1.00 0.00 O ATOM 314 CB ASP A 24 12.160 4.718 7.268 1.00 0.00 C ATOM 315 CG ASP A 24 13.306 4.828 6.281 1.00 0.00 C ATOM 316 OD1 ASP A 24 13.338 4.032 5.319 1.00 0.00 O ATOM 317 OD2 ASP A 24 14.171 5.708 6.471 1.00 0.00 O ATOM 0 H ASP A 24 10.715 6.269 5.981 1.00 0.00 H new ATOM 0 HA ASP A 24 11.090 3.588 5.787 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.006 5.683 7.750 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.427 4.009 8.052 1.00 0.00 H new ATOM 322 N GLN A 25 9.262 4.295 8.431 1.00 0.00 N ATOM 323 CA GLN A 25 8.387 3.713 9.442 1.00 0.00 C ATOM 324 C GLN A 25 7.404 2.732 8.812 1.00 0.00 C ATOM 325 O GLN A 25 7.193 1.632 9.326 1.00 0.00 O ATOM 326 CB GLN A 25 7.624 4.814 10.181 1.00 0.00 C ATOM 327 CG GLN A 25 8.495 5.632 11.121 1.00 0.00 C ATOM 328 CD GLN A 25 7.767 6.831 11.696 1.00 0.00 C ATOM 329 OE1 GLN A 25 6.554 6.970 11.537 1.00 0.00 O ATOM 330 NE2 GLN A 25 8.505 7.706 12.368 1.00 0.00 N ATOM 0 H GLN A 25 9.266 5.315 8.413 1.00 0.00 H new ATOM 0 HA GLN A 25 9.008 3.170 10.154 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.167 5.481 9.450 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.813 4.362 10.752 1.00 0.00 H new ATOM 0 HG2 GLN A 25 8.840 4.996 11.936 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.381 5.972 10.585 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.507 7.551 12.476 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.070 8.533 12.777 1.00 0.00 H new ATOM 339 N LEU A 26 6.805 3.135 7.697 1.00 0.00 N ATOM 340 CA LEU A 26 5.843 2.291 6.997 1.00 0.00 C ATOM 341 C LEU A 26 6.541 1.115 6.322 1.00 0.00 C ATOM 342 O LEU A 26 6.113 -0.032 6.455 1.00 0.00 O ATOM 343 CB LEU A 26 5.079 3.111 5.955 1.00 0.00 C ATOM 344 CG LEU A 26 4.320 2.310 4.897 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.121 1.609 5.517 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.879 3.217 3.757 1.00 0.00 C ATOM 0 H LEU A 26 6.968 4.041 7.258 1.00 0.00 H new ATOM 0 HA LEU A 26 5.138 1.900 7.731 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.368 3.752 6.476 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.787 3.767 5.447 1.00 0.00 H new ATOM 0 HG LEU A 26 4.990 1.551 4.493 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.593 1.044 4.749 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.461 0.929 6.298 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.449 2.351 5.948 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.340 2.630 3.013 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.226 3.998 4.146 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.755 3.673 3.295 1.00 0.00 H new ATOM 358 N ILE A 27 7.619 1.407 5.601 1.00 0.00 N ATOM 359 CA ILE A 27 8.378 0.372 4.910 1.00 0.00 C ATOM 360 C ILE A 27 8.818 -0.724 5.873 1.00 0.00 C ATOM 361 O ILE A 27 8.537 -1.903 5.658 1.00 0.00 O ATOM 362 CB ILE A 27 9.621 0.957 4.213 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.204 1.960 3.136 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.463 -0.157 3.610 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.367 2.711 2.527 1.00 0.00 C ATOM 0 H ILE A 27 7.986 2.351 5.480 1.00 0.00 H new ATOM 0 HA ILE A 27 7.716 -0.055 4.157 1.00 0.00 H new ATOM 0 HB ILE A 27 10.224 1.480 4.956 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.670 1.432 2.346 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.506 2.677 3.569 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.338 0.272 3.121 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.785 -0.837 4.399 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.870 -0.705 2.878 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.997 3.404 1.772 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.889 3.267 3.306 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.055 2.003 2.064 1.00 0.00 H new ATOM 377 N SER A 28 9.508 -0.327 6.938 1.00 0.00 N ATOM 378 CA SER A 28 9.989 -1.277 7.935 1.00 0.00 C ATOM 379 C SER A 28 8.826 -2.035 8.568 1.00 0.00 C ATOM 380 O SER A 28 8.964 -3.195 8.956 1.00 0.00 O ATOM 381 CB SER A 28 10.789 -0.550 9.018 1.00 0.00 C ATOM 382 OG SER A 28 12.158 -0.457 8.664 1.00 0.00 O ATOM 0 H SER A 28 9.746 0.645 7.133 1.00 0.00 H new ATOM 0 HA SER A 28 10.638 -1.995 7.434 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.380 0.449 9.168 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.690 -1.080 9.965 1.00 0.00 H new ATOM 0 HG SER A 28 12.648 0.013 9.371 1.00 0.00 H new ATOM 388 N HIS A 29 7.679 -1.370 8.669 1.00 0.00 N ATOM 389 CA HIS A 29 6.491 -1.980 9.255 1.00 0.00 C ATOM 390 C HIS A 29 5.928 -3.062 8.339 1.00 0.00 C ATOM 391 O HIS A 29 5.547 -4.139 8.796 1.00 0.00 O ATOM 392 CB HIS A 29 5.425 -0.917 9.523 1.00 0.00 C ATOM 393 CG HIS A 29 4.026 -1.452 9.499 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.503 -2.235 10.506 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.040 -1.310 8.583 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.255 -2.554 10.209 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.950 -2.004 9.047 1.00 0.00 N ATOM 0 H HIS A 29 7.548 -0.409 8.353 1.00 0.00 H new ATOM 0 HA HIS A 29 6.778 -2.442 10.200 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.614 -0.461 10.495 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.516 -0.127 8.778 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.099 -0.754 7.659 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.597 -3.161 10.813 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.051 -2.082 8.572 1.00 0.00 H new ATOM 405 N GLN A 30 5.877 -2.766 7.044 1.00 0.00 N ATOM 406 CA GLN A 30 5.359 -3.714 6.064 1.00 0.00 C ATOM 407 C GLN A 30 6.156 -5.013 6.089 1.00 0.00 C ATOM 408 O GLN A 30 5.669 -6.060 5.662 1.00 0.00 O ATOM 409 CB GLN A 30 5.399 -3.103 4.662 1.00 0.00 C ATOM 410 CG GLN A 30 4.342 -2.035 4.433 1.00 0.00 C ATOM 411 CD GLN A 30 4.110 -1.749 2.962 1.00 0.00 C ATOM 412 OE1 GLN A 30 3.620 -2.601 2.222 1.00 0.00 O ATOM 413 NE2 GLN A 30 4.463 -0.543 2.531 1.00 0.00 N ATOM 0 H GLN A 30 6.188 -1.878 6.649 1.00 0.00 H new ATOM 0 HA GLN A 30 4.325 -3.939 6.325 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.384 -2.669 4.492 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.268 -3.896 3.925 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.405 -2.353 4.890 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.645 -1.116 4.935 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.866 0.133 3.180 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.331 -0.293 1.551 1.00 0.00 H new ATOM 422 N ARG A 31 7.385 -4.938 6.590 1.00 0.00 N ATOM 423 CA ARG A 31 8.251 -6.109 6.668 1.00 0.00 C ATOM 424 C ARG A 31 7.561 -7.246 7.415 1.00 0.00 C ATOM 425 O ARG A 31 7.731 -8.419 7.079 1.00 0.00 O ATOM 426 CB ARG A 31 9.566 -5.751 7.363 1.00 0.00 C ATOM 427 CG ARG A 31 10.376 -4.696 6.628 1.00 0.00 C ATOM 428 CD ARG A 31 11.781 -4.575 7.198 1.00 0.00 C ATOM 429 NE ARG A 31 12.587 -3.604 6.465 1.00 0.00 N ATOM 430 CZ ARG A 31 13.915 -3.619 6.441 1.00 0.00 C ATOM 431 NH1 ARG A 31 14.582 -4.551 7.107 1.00 0.00 N ATOM 432 NH2 ARG A 31 14.579 -2.700 5.751 1.00 0.00 N ATOM 0 H ARG A 31 7.803 -4.079 6.948 1.00 0.00 H new ATOM 0 HA ARG A 31 8.464 -6.442 5.652 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.349 -5.394 8.370 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.169 -6.653 7.467 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.432 -4.951 5.570 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.870 -3.733 6.698 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.723 -4.281 8.246 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.270 -5.549 7.167 1.00 0.00 H new ATOM 0 HE ARG A 31 12.104 -2.873 5.942 1.00 0.00 H new ATOM 0 HH11 ARG A 31 14.075 -5.259 7.639 1.00 0.00 H new ATOM 0 HH12 ARG A 31 15.602 -4.561 7.087 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.070 -1.981 5.238 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.599 -2.713 5.734 1.00 0.00 H new ATOM 446 N THR A 32 6.781 -6.892 8.432 1.00 0.00 N ATOM 447 CA THR A 32 6.066 -7.882 9.228 1.00 0.00 C ATOM 448 C THR A 32 4.871 -8.442 8.466 1.00 0.00 C ATOM 449 O THR A 32 4.377 -9.527 8.775 1.00 0.00 O ATOM 450 CB THR A 32 5.577 -7.285 10.561 1.00 0.00 C ATOM 451 OG1 THR A 32 4.961 -8.303 11.357 1.00 0.00 O ATOM 452 CG2 THR A 32 4.587 -6.156 10.316 1.00 0.00 C ATOM 0 H THR A 32 6.628 -5.927 8.724 1.00 0.00 H new ATOM 0 HA THR A 32 6.770 -8.688 9.436 1.00 0.00 H new ATOM 0 HB THR A 32 6.439 -6.882 11.092 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.654 -7.916 12.203 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.255 -5.749 11.271 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.068 -5.370 9.735 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.727 -6.539 9.766 1.00 0.00 H new ATOM 460 N HIS A 33 4.410 -7.696 7.467 1.00 0.00 N ATOM 461 CA HIS A 33 3.272 -8.120 6.659 1.00 0.00 C ATOM 462 C HIS A 33 3.692 -9.172 5.637 1.00 0.00 C ATOM 463 O HIS A 33 3.036 -10.202 5.486 1.00 0.00 O ATOM 464 CB HIS A 33 2.651 -6.918 5.945 1.00 0.00 C ATOM 465 CG HIS A 33 1.636 -6.190 6.771 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.573 -6.819 7.385 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.527 -4.878 7.085 1.00 0.00 C ATOM 468 CE1 HIS A 33 -0.147 -5.925 8.039 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.411 -4.739 7.874 1.00 0.00 N ATOM 0 H HIS A 33 4.807 -6.796 7.198 1.00 0.00 H new ATOM 0 HA HIS A 33 2.530 -8.562 7.324 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.443 -6.224 5.663 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.181 -7.257 5.022 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.193 -4.087 6.773 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.040 -6.129 8.611 1.00 0.00 H new ATOM 0 HE2 HIS A 33 0.069 -3.863 8.268 1.00 0.00 H new