USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 252 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 47 CYS SG : rot 10:sc= -0.183 USER MOD Set 1.2: A 50 CYS SG : rot -62:sc= 0.463 USER MOD Set 1.3: A 55 HIS : no HD1:sc= -0.11 K(o=0.42,f=-1.5!) USER MOD Set 1.4: A 60 CYS SG : rot 142:sc= 0.25 USER MOD Set 2.1: A 21 CYS SG : rot 40:sc= 0.0722 USER MOD Set 2.2: A 24 CYS SG : rot -54:sc= -0.942 USER MOD Set 2.3: A 29 HIS :FLIP no HE2:sc= -2.95 F(o=-4.7,f=-3.6) USER MOD Set 2.4: A 34 CYS SG : rot 101:sc= 0.178 USER MOD Set 3.1: A 23 THR OG1 : rot -129:sc= 0.217 USER MOD Set 3.2: A 31 GLN :FLIP amide:sc= 0.185 F(o=-0.5,f=0.4) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0882 X(o=-0.088,f=-0.46) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.128 K(o=-0.13,f=-0.75) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc=-0.00496 K(o=-0.005,f=-4.2!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.0156 X(o=-0.016,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 10.045 1.547 -3.578 1.00 61.01 N ATOM 33 CA ALA A 17 10.108 2.186 -4.887 1.00 51.51 C ATOM 34 C ALA A 17 10.860 3.510 -4.816 1.00 61.53 C ATOM 35 O ALA A 17 10.774 4.332 -5.729 1.00 21.23 O ATOM 36 CB ALA A 17 8.705 2.401 -5.437 1.00 4.22 C ATOM 0 HA ALA A 17 10.653 1.525 -5.561 1.00 51.51 H new ATOM 0 HB1 ALA A 17 8.767 2.879 -6.415 1.00 4.22 H new ATOM 0 HB2 ALA A 17 8.201 1.439 -5.534 1.00 4.22 H new ATOM 0 HB3 ALA A 17 8.141 3.039 -4.756 1.00 4.22 H new ATOM 42 N ARG A 18 11.595 3.711 -3.728 1.00 43.22 N ATOM 43 CA ARG A 18 12.359 4.937 -3.537 1.00 12.23 C ATOM 44 C ARG A 18 13.302 5.178 -4.713 1.00 1.04 C ATOM 45 O ARG A 18 14.034 4.280 -5.129 1.00 71.22 O ATOM 46 CB ARG A 18 13.160 4.867 -2.235 1.00 73.34 C ATOM 47 CG ARG A 18 13.623 6.225 -1.732 1.00 32.12 C ATOM 48 CD ARG A 18 14.835 6.721 -2.506 1.00 12.13 C ATOM 49 NE ARG A 18 15.949 7.056 -1.623 1.00 60.21 N ATOM 50 CZ ARG A 18 17.001 7.772 -2.006 1.00 43.13 C ATOM 51 NH1 ARG A 18 17.081 8.226 -3.249 1.00 2.42 N ATOM 52 NH2 ARG A 18 17.974 8.035 -1.144 1.00 22.11 N ATOM 0 H ARG A 18 11.678 3.040 -2.964 1.00 43.22 H new ATOM 0 HA ARG A 18 11.656 5.768 -3.479 1.00 12.23 H new ATOM 0 HB2 ARG A 18 12.549 4.393 -1.467 1.00 73.34 H new ATOM 0 HB3 ARG A 18 14.031 4.229 -2.388 1.00 73.34 H new ATOM 0 HG2 ARG A 18 12.810 6.945 -1.825 1.00 32.12 H new ATOM 0 HG3 ARG A 18 13.869 6.157 -0.672 1.00 32.12 H new ATOM 0 HD2 ARG A 18 15.151 5.955 -3.214 1.00 12.13 H new ATOM 0 HD3 ARG A 18 14.558 7.599 -3.089 1.00 12.13 H new ATOM 0 HE ARG A 18 15.918 6.722 -0.660 1.00 60.21 H new ATOM 0 HH11 ARG A 18 16.334 8.026 -3.914 1.00 2.42 H new ATOM 0 HH12 ARG A 18 17.890 8.775 -3.540 1.00 2.42 H new ATOM 0 HH21 ARG A 18 17.915 7.688 -0.187 1.00 22.11 H new ATOM 0 HH22 ARG A 18 18.781 8.585 -1.438 1.00 22.11 H new ATOM 66 N GLY A 19 13.277 6.396 -5.245 1.00 1.34 N ATOM 67 CA GLY A 19 14.133 6.732 -6.368 1.00 71.33 C ATOM 68 C GLY A 19 13.418 6.609 -7.699 1.00 40.12 C ATOM 69 O GLY A 19 13.821 7.222 -8.688 1.00 32.42 O ATOM 0 H GLY A 19 12.680 7.156 -4.919 1.00 1.34 H new ATOM 0 HA2 GLY A 19 14.500 7.751 -6.249 1.00 71.33 H new ATOM 0 HA3 GLY A 19 15.004 6.077 -6.365 1.00 71.33 H new ATOM 73 N LEU A 20 12.354 5.814 -7.726 1.00 5.41 N ATOM 74 CA LEU A 20 11.582 5.610 -8.946 1.00 51.05 C ATOM 75 C LEU A 20 10.296 6.431 -8.920 1.00 52.30 C ATOM 76 O LEU A 20 9.465 6.221 -8.038 1.00 1.31 O ATOM 77 CB LEU A 20 11.250 4.128 -9.122 1.00 54.45 C ATOM 78 CG LEU A 20 12.193 3.331 -10.025 1.00 12.01 C ATOM 79 CD1 LEU A 20 12.607 2.032 -9.350 1.00 61.44 C ATOM 80 CD2 LEU A 20 11.536 3.051 -11.368 1.00 50.11 C ATOM 0 H LEU A 20 12.006 5.300 -6.916 1.00 5.41 H new ATOM 0 HA LEU A 20 12.187 5.943 -9.789 1.00 51.05 H new ATOM 0 HB2 LEU A 20 11.239 3.659 -8.138 1.00 54.45 H new ATOM 0 HB3 LEU A 20 10.240 4.048 -9.524 1.00 54.45 H new ATOM 0 HG LEU A 20 13.089 3.927 -10.199 1.00 12.01 H new ATOM 0 HD11 LEU A 20 13.278 1.478 -10.007 1.00 61.44 H new ATOM 0 HD12 LEU A 20 13.119 2.255 -8.414 1.00 61.44 H new ATOM 0 HD13 LEU A 20 11.722 1.430 -9.145 1.00 61.44 H new ATOM 0 HD21 LEU A 20 12.222 2.483 -11.997 1.00 50.11 H new ATOM 0 HD22 LEU A 20 10.624 2.475 -11.214 1.00 50.11 H new ATOM 0 HD23 LEU A 20 11.291 3.994 -11.857 1.00 50.11 H new ATOM 92 N CYS A 21 10.161 7.337 -9.878 1.00 3.14 N ATOM 93 CA CYS A 21 8.977 8.175 -9.954 1.00 44.41 C ATOM 94 C CYS A 21 7.779 7.285 -10.292 1.00 1.15 C ATOM 95 O CYS A 21 7.899 6.255 -10.956 1.00 41.30 O ATOM 96 CB CYS A 21 9.150 9.309 -10.965 1.00 72.54 C ATOM 97 SG CYS A 21 7.756 10.487 -10.829 1.00 74.14 S ATOM 0 H CYS A 21 10.852 7.509 -10.608 1.00 3.14 H new ATOM 0 HA CYS A 21 8.808 8.658 -8.992 1.00 44.41 H new ATOM 0 HB2 CYS A 21 10.093 9.826 -10.786 1.00 72.54 H new ATOM 0 HB3 CYS A 21 9.196 8.903 -11.975 1.00 72.54 H new ATOM 0 HG CYS A 21 7.454 10.659 -9.576 1.00 74.14 H new ATOM 102 N TYR A 22 6.613 7.709 -9.818 1.00 51.34 N ATOM 103 CA TYR A 22 5.378 6.969 -10.053 1.00 73.13 C ATOM 104 C TYR A 22 4.407 7.787 -10.900 1.00 11.44 C ATOM 105 O TYR A 22 3.533 7.235 -11.571 1.00 22.21 O ATOM 106 CB TYR A 22 4.722 6.594 -8.724 1.00 42.14 C ATOM 107 CG TYR A 22 3.222 6.427 -8.815 1.00 21.13 C ATOM 108 CD1 TYR A 22 2.663 5.393 -9.556 1.00 50.13 C ATOM 109 CD2 TYR A 22 2.364 7.303 -8.161 1.00 33.13 C ATOM 110 CE1 TYR A 22 1.292 5.236 -9.642 1.00 31.25 C ATOM 111 CE2 TYR A 22 0.993 7.152 -8.241 1.00 24.54 C ATOM 112 CZ TYR A 22 0.462 6.118 -8.983 1.00 71.12 C ATOM 113 OH TYR A 22 -0.903 5.966 -9.066 1.00 50.12 O ATOM 0 H TYR A 22 6.497 8.561 -9.269 1.00 51.34 H new ATOM 0 HA TYR A 22 5.628 6.058 -10.596 1.00 73.13 H new ATOM 0 HB2 TYR A 22 5.161 5.665 -8.361 1.00 42.14 H new ATOM 0 HB3 TYR A 22 4.949 7.364 -7.986 1.00 42.14 H new ATOM 0 HD1 TYR A 22 3.310 4.700 -10.073 1.00 50.13 H new ATOM 0 HD2 TYR A 22 2.776 8.115 -7.581 1.00 33.13 H new ATOM 0 HE1 TYR A 22 0.873 4.427 -10.222 1.00 31.25 H new ATOM 0 HE2 TYR A 22 0.340 7.840 -7.725 1.00 24.54 H new ATOM 0 HH TYR A 22 -1.343 6.669 -8.544 1.00 50.12 H new ATOM 123 N THR A 23 4.567 9.105 -10.865 1.00 73.23 N ATOM 124 CA THR A 23 3.705 10.001 -11.628 1.00 13.41 C ATOM 125 C THR A 23 3.905 9.810 -13.128 1.00 65.32 C ATOM 126 O THR A 23 2.921 9.770 -13.865 1.00 22.22 O ATOM 127 CB THR A 23 3.970 11.475 -11.269 1.00 51.45 C ATOM 128 OG1 THR A 23 3.739 11.688 -9.873 1.00 64.24 O ATOM 129 CG2 THR A 23 3.074 12.397 -12.082 1.00 60.54 C ATOM 0 H THR A 23 5.286 9.577 -10.316 1.00 73.23 H new ATOM 0 HA THR A 23 2.677 9.751 -11.367 1.00 13.41 H new ATOM 0 HB THR A 23 5.010 11.703 -11.503 1.00 51.45 H new ATOM 0 HG1 THR A 23 3.138 12.453 -9.754 1.00 64.24 H new ATOM 0 HG21 THR A 23 3.278 13.433 -11.812 1.00 60.54 H new ATOM 0 HG22 THR A 23 3.272 12.253 -13.144 1.00 60.54 H new ATOM 0 HG23 THR A 23 2.029 12.167 -11.873 1.00 60.54 H new ATOM 137 N CYS A 24 5.159 9.697 -13.541 1.00 73.14 N ATOM 138 CA CYS A 24 5.468 9.512 -14.949 1.00 64.24 C ATOM 139 C CYS A 24 6.025 8.100 -15.136 1.00 13.22 C ATOM 140 O CYS A 24 5.753 7.416 -16.122 1.00 13.43 O ATOM 141 CB CYS A 24 6.436 10.580 -15.460 1.00 32.14 C ATOM 142 SG CYS A 24 8.062 10.395 -14.640 1.00 33.23 S ATOM 0 H CYS A 24 5.972 9.730 -12.926 1.00 73.14 H new ATOM 0 HA CYS A 24 4.560 9.625 -15.542 1.00 64.24 H new ATOM 0 HB2 CYS A 24 6.552 10.491 -16.540 1.00 32.14 H new ATOM 0 HB3 CYS A 24 6.031 11.573 -15.264 1.00 32.14 H new ATOM 0 HG CYS A 24 7.902 10.413 -13.350 1.00 33.23 H new ATOM 147 N GLY A 25 6.818 7.674 -14.157 1.00 10.35 N ATOM 148 CA GLY A 25 7.415 6.352 -14.208 1.00 21.20 C ATOM 149 C GLY A 25 8.872 6.390 -14.624 1.00 11.22 C ATOM 150 O GLY A 25 9.350 5.491 -15.317 1.00 21.25 O ATOM 0 H GLY A 25 7.057 8.221 -13.330 1.00 10.35 H new ATOM 0 HA2 GLY A 25 7.332 5.881 -13.228 1.00 21.20 H new ATOM 0 HA3 GLY A 25 6.856 5.731 -14.908 1.00 21.20 H new ATOM 154 N SER A 26 9.580 7.432 -14.203 1.00 31.25 N ATOM 155 CA SER A 26 10.990 7.586 -14.541 1.00 32.04 C ATOM 156 C SER A 26 11.879 7.150 -13.380 1.00 64.14 C ATOM 157 O SER A 26 11.835 7.715 -12.286 1.00 14.11 O ATOM 158 CB SER A 26 11.292 9.040 -14.911 1.00 74.20 C ATOM 159 OG SER A 26 12.491 9.137 -15.660 1.00 1.52 O ATOM 0 H SER A 26 9.200 8.183 -13.627 1.00 31.25 H new ATOM 0 HA SER A 26 11.204 6.948 -15.399 1.00 32.04 H new ATOM 0 HB2 SER A 26 10.464 9.451 -15.489 1.00 74.20 H new ATOM 0 HB3 SER A 26 11.376 9.639 -14.004 1.00 74.20 H new ATOM 0 HG SER A 26 12.661 10.075 -15.885 1.00 1.52 H new ATOM 165 N PRO A 27 12.704 6.121 -13.621 1.00 11.00 N ATOM 166 CA PRO A 27 13.619 5.586 -12.608 1.00 51.05 C ATOM 167 C PRO A 27 14.756 6.549 -12.287 1.00 42.11 C ATOM 168 O PRO A 27 15.803 6.525 -12.931 1.00 20.41 O ATOM 169 CB PRO A 27 14.164 4.313 -13.260 1.00 73.41 C ATOM 170 CG PRO A 27 14.038 4.553 -14.725 1.00 63.22 C ATOM 171 CD PRO A 27 12.808 5.401 -14.901 1.00 5.23 C ATOM 0 HA PRO A 27 13.117 5.413 -11.656 1.00 51.05 H new ATOM 0 HB2 PRO A 27 15.201 4.136 -12.976 1.00 73.41 H new ATOM 0 HB3 PRO A 27 13.595 3.436 -12.952 1.00 73.41 H new ATOM 0 HG2 PRO A 27 14.921 5.060 -15.115 1.00 63.22 H new ATOM 0 HG3 PRO A 27 13.945 3.613 -15.268 1.00 63.22 H new ATOM 0 HD2 PRO A 27 12.910 6.088 -15.741 1.00 5.23 H new ATOM 0 HD3 PRO A 27 11.924 4.792 -15.093 1.00 5.23 H new ATOM 179 N GLY A 28 14.541 7.398 -11.286 1.00 5.33 N ATOM 180 CA GLY A 28 15.558 8.357 -10.896 1.00 63.51 C ATOM 181 C GLY A 28 15.027 9.409 -9.943 1.00 24.13 C ATOM 182 O GLY A 28 15.468 9.497 -8.795 1.00 75.24 O ATOM 0 H GLY A 28 13.681 7.439 -10.739 1.00 5.33 H new ATOM 0 HA2 GLY A 28 16.388 7.830 -10.425 1.00 63.51 H new ATOM 0 HA3 GLY A 28 15.954 8.845 -11.787 1.00 63.51 H new ATOM 186 N HIS A 29 14.079 10.212 -10.417 1.00 2.23 N ATOM 187 CA HIS A 29 13.489 11.264 -9.599 1.00 43.32 C ATOM 188 C HIS A 29 12.180 10.795 -8.971 1.00 54.43 C ATOM 189 O HIS A 29 11.803 9.629 -9.096 1.00 41.12 O ATOM 190 CB HIS A 29 13.244 12.517 -10.440 1.00 71.14 C ATOM 191 CG HIS A 29 12.166 12.348 -11.467 1.00 45.33 C ATOM 192 ND1 HIS A 29 10.822 12.247 -11.331 1.00 20.44 N flip ATOM 193 CD2 HIS A 29 12.420 12.261 -12.818 1.00 11.04 C flip ATOM 194 CE1 HIS A 29 10.296 12.104 -12.591 1.00 23.11 C flip ATOM 195 NE2 HIS A 29 11.281 12.117 -13.471 1.00 63.33 N flip ATOM 0 H HIS A 29 13.704 10.153 -11.364 1.00 2.23 H new ATOM 0 HA HIS A 29 14.190 11.504 -8.799 1.00 43.32 H new ATOM 0 HB2 HIS A 29 12.979 13.342 -9.779 1.00 71.14 H new ATOM 0 HB3 HIS A 29 14.171 12.795 -10.941 1.00 71.14 H new ATOM 0 HD1 HIS A 29 10.299 12.272 -10.456 1.00 20.44 H new ATOM 0 HD2 HIS A 29 13.399 12.304 -13.273 1.00 11.04 H new ATOM 0 HE1 HIS A 29 9.247 11.998 -12.825 1.00 23.11 H new ATOM 203 N TYR A 30 11.491 11.709 -8.297 1.00 2.02 N ATOM 204 CA TYR A 30 10.226 11.387 -7.647 1.00 22.11 C ATOM 205 C TYR A 30 9.153 12.409 -8.009 1.00 73.34 C ATOM 206 O TYR A 30 9.426 13.398 -8.688 1.00 34.25 O ATOM 207 CB TYR A 30 10.406 11.337 -6.129 1.00 30.33 C ATOM 208 CG TYR A 30 9.957 10.033 -5.509 1.00 11.30 C ATOM 209 CD1 TYR A 30 10.643 8.850 -5.755 1.00 61.30 C ATOM 210 CD2 TYR A 30 8.845 9.984 -4.677 1.00 73.02 C ATOM 211 CE1 TYR A 30 10.236 7.657 -5.192 1.00 5.22 C ATOM 212 CE2 TYR A 30 8.431 8.795 -4.108 1.00 63.42 C ATOM 213 CZ TYR A 30 9.129 7.634 -4.368 1.00 31.33 C ATOM 214 OH TYR A 30 8.720 6.448 -3.803 1.00 15.21 O ATOM 0 H TYR A 30 11.787 12.679 -8.186 1.00 2.02 H new ATOM 0 HA TYR A 30 9.904 10.407 -8.000 1.00 22.11 H new ATOM 0 HB2 TYR A 30 11.457 11.500 -5.891 1.00 30.33 H new ATOM 0 HB3 TYR A 30 9.846 12.156 -5.678 1.00 30.33 H new ATOM 0 HD1 TYR A 30 11.510 8.864 -6.398 1.00 61.30 H new ATOM 0 HD2 TYR A 30 8.295 10.891 -4.472 1.00 73.02 H new ATOM 0 HE1 TYR A 30 10.781 6.747 -5.395 1.00 5.22 H new ATOM 0 HE2 TYR A 30 7.565 8.775 -3.463 1.00 63.42 H new ATOM 0 HH TYR A 30 7.927 6.606 -3.250 1.00 15.21 H new ATOM 224 N GLN A 31 7.930 12.162 -7.549 1.00 3.23 N ATOM 225 CA GLN A 31 6.814 13.060 -7.824 1.00 32.05 C ATOM 226 C GLN A 31 7.172 14.497 -7.462 1.00 64.55 C ATOM 227 O GLN A 31 6.881 15.428 -8.212 1.00 54.44 O ATOM 228 CB GLN A 31 5.573 12.618 -7.047 1.00 32.12 C ATOM 229 CG GLN A 31 4.431 13.619 -7.106 1.00 3.10 C ATOM 230 CD GLN A 31 3.076 12.951 -7.224 1.00 61.03 C ATOM 231 OE1 GLN A 31 2.259 13.428 -8.156 1.00 71.33 O flip ATOM 232 NE2 GLN A 31 2.765 12.016 -6.485 1.00 73.20 N flip ATOM 0 H GLN A 31 7.687 11.348 -6.985 1.00 3.23 H new ATOM 0 HA GLN A 31 6.598 13.017 -8.892 1.00 32.05 H new ATOM 0 HB2 GLN A 31 5.228 11.662 -7.442 1.00 32.12 H new ATOM 0 HB3 GLN A 31 5.847 12.452 -6.005 1.00 32.12 H new ATOM 0 HG2 GLN A 31 4.449 14.239 -6.210 1.00 3.10 H new ATOM 0 HG3 GLN A 31 4.579 14.284 -7.957 1.00 3.10 H new ATOM 0 HE21 GLN A 31 3.424 11.681 -5.782 1.00 73.20 H new ATOM 0 HE22 GLN A 31 1.849 11.577 -6.576 1.00 73.20 H new ATOM 241 N ALA A 32 7.803 14.672 -6.305 1.00 20.15 N ATOM 242 CA ALA A 32 8.200 15.996 -5.844 1.00 21.03 C ATOM 243 C ALA A 32 9.118 16.677 -6.855 1.00 45.23 C ATOM 244 O ALA A 32 9.230 17.903 -6.876 1.00 5.44 O ATOM 245 CB ALA A 32 8.886 15.899 -4.489 1.00 63.02 C ATOM 0 H ALA A 32 8.050 13.913 -5.670 1.00 20.15 H new ATOM 0 HA ALA A 32 7.300 16.603 -5.742 1.00 21.03 H new ATOM 0 HB1 ALA A 32 9.177 16.895 -4.157 1.00 63.02 H new ATOM 0 HB2 ALA A 32 8.200 15.461 -3.764 1.00 63.02 H new ATOM 0 HB3 ALA A 32 9.773 15.271 -4.574 1.00 63.02 H new ATOM 251 N GLN A 33 9.770 15.875 -7.689 1.00 4.01 N ATOM 252 CA GLN A 33 10.678 16.401 -8.700 1.00 73.41 C ATOM 253 C GLN A 33 10.311 15.881 -10.086 1.00 73.15 C ATOM 254 O GLN A 33 11.191 15.753 -10.935 1.00 35.51 O ATOM 255 CB GLN A 33 12.123 16.022 -8.368 1.00 60.44 C ATOM 256 CG GLN A 33 13.121 17.136 -8.639 1.00 4.31 C ATOM 257 CD GLN A 33 14.235 16.706 -9.572 1.00 14.21 C ATOM 258 OE1 GLN A 33 14.707 15.570 -9.514 1.00 72.22 O ATOM 259 NE2 GLN A 33 14.662 17.614 -10.442 1.00 24.12 N ATOM 0 H GLN A 33 9.686 14.858 -7.685 1.00 4.01 H new ATOM 0 HA GLN A 33 10.586 17.487 -8.702 1.00 73.41 H new ATOM 0 HB2 GLN A 33 12.183 15.739 -7.317 1.00 60.44 H new ATOM 0 HB3 GLN A 33 12.403 15.145 -8.951 1.00 60.44 H new ATOM 0 HG2 GLN A 33 12.599 17.989 -9.072 1.00 4.31 H new ATOM 0 HG3 GLN A 33 13.551 17.471 -7.695 1.00 4.31 H new ATOM 0 HE21 GLN A 33 14.243 18.544 -10.456 1.00 24.12 H new ATOM 0 HE22 GLN A 33 15.409 17.382 -11.096 1.00 24.12 H new ATOM 268 N CYS A 34 9.032 15.594 -10.283 1.00 32.22 N ATOM 269 CA CYS A 34 8.566 15.091 -11.565 1.00 22.02 C ATOM 270 C CYS A 34 8.418 16.276 -12.521 1.00 41.41 C ATOM 271 O CYS A 34 7.674 17.230 -12.290 1.00 33.11 O ATOM 272 CB CYS A 34 7.262 14.304 -11.423 1.00 70.05 C ATOM 273 SG CYS A 34 6.858 13.472 -13.002 1.00 73.22 S ATOM 0 H CYS A 34 8.304 15.700 -9.576 1.00 32.22 H new ATOM 0 HA CYS A 34 9.294 14.389 -11.970 1.00 22.02 H new ATOM 0 HB2 CYS A 34 7.358 13.565 -10.627 1.00 70.05 H new ATOM 0 HB3 CYS A 34 6.452 14.975 -11.138 1.00 70.05 H new ATOM 0 HG CYS A 34 7.187 12.217 -12.928 1.00 73.22 H new ATOM 278 N PRO A 35 9.160 16.201 -13.635 1.00 71.31 N ATOM 279 CA PRO A 35 9.147 17.243 -14.667 1.00 0.14 C ATOM 280 C PRO A 35 7.828 17.286 -15.431 1.00 23.23 C ATOM 281 O PRO A 35 7.544 18.246 -16.148 1.00 23.24 O ATOM 282 CB PRO A 35 10.292 16.835 -15.598 1.00 41.54 C ATOM 283 CG PRO A 35 10.425 15.363 -15.411 1.00 35.03 C ATOM 284 CD PRO A 35 10.069 15.093 -13.975 1.00 22.52 C ATOM 0 HA PRO A 35 9.261 18.240 -14.241 1.00 0.14 H new ATOM 0 HB2 PRO A 35 10.067 17.084 -16.635 1.00 41.54 H new ATOM 0 HB3 PRO A 35 11.216 17.352 -15.340 1.00 41.54 H new ATOM 0 HG2 PRO A 35 9.761 14.823 -16.086 1.00 35.03 H new ATOM 0 HG3 PRO A 35 11.440 15.032 -15.630 1.00 35.03 H new ATOM 0 HD2 PRO A 35 9.584 14.124 -13.857 1.00 22.52 H new ATOM 0 HD3 PRO A 35 10.952 15.087 -13.336 1.00 22.52 H new ATOM 292 N LYS A 36 7.023 16.240 -15.272 1.00 22.44 N ATOM 293 CA LYS A 36 5.733 16.159 -15.945 1.00 54.41 C ATOM 294 C LYS A 36 4.607 16.610 -15.021 1.00 25.25 C ATOM 295 O LYS A 36 3.437 16.611 -15.403 1.00 1.52 O ATOM 296 CB LYS A 36 5.473 14.729 -16.423 1.00 5.43 C ATOM 297 CG LYS A 36 5.981 14.454 -17.827 1.00 3.21 C ATOM 298 CD LYS A 36 5.117 13.429 -18.542 1.00 54.43 C ATOM 299 CE LYS A 36 4.987 13.746 -20.024 1.00 21.42 C ATOM 300 NZ LYS A 36 3.645 14.299 -20.358 1.00 5.34 N ATOM 0 H LYS A 36 7.242 15.437 -14.683 1.00 22.44 H new ATOM 0 HA LYS A 36 5.759 16.825 -16.807 1.00 54.41 H new ATOM 0 HB2 LYS A 36 5.947 14.032 -15.732 1.00 5.43 H new ATOM 0 HB3 LYS A 36 4.401 14.533 -16.389 1.00 5.43 H new ATOM 0 HG2 LYS A 36 5.994 15.382 -18.398 1.00 3.21 H new ATOM 0 HG3 LYS A 36 7.009 14.095 -17.779 1.00 3.21 H new ATOM 0 HD2 LYS A 36 5.550 12.436 -18.418 1.00 54.43 H new ATOM 0 HD3 LYS A 36 4.127 13.404 -18.086 1.00 54.43 H new ATOM 0 HE2 LYS A 36 5.757 14.463 -20.311 1.00 21.42 H new ATOM 0 HE3 LYS A 36 5.162 12.841 -20.606 1.00 21.42 H new ATOM 0 HZ1 LYS A 36 3.597 14.502 -21.377 1.00 5.34 H new ATOM 0 HZ2 LYS A 36 2.912 13.605 -20.108 1.00 5.34 H new ATOM 0 HZ3 LYS A 36 3.488 15.177 -19.823 1.00 5.34 H new ATOM 314 N LYS A 37 4.969 16.996 -13.801 1.00 52.45 N ATOM 315 CA LYS A 37 3.989 17.453 -12.821 1.00 34.15 C ATOM 316 C LYS A 37 3.521 18.869 -13.140 1.00 43.41 C ATOM 317 O LYS A 37 4.224 19.842 -12.867 1.00 31.05 O ATOM 318 CB LYS A 37 4.587 17.407 -11.413 1.00 33.33 C ATOM 319 CG LYS A 37 3.713 16.683 -10.405 1.00 4.34 C ATOM 320 CD LYS A 37 2.943 17.660 -9.531 1.00 0.32 C ATOM 321 CE LYS A 37 2.502 17.012 -8.228 1.00 51.43 C ATOM 322 NZ LYS A 37 1.680 17.938 -7.399 1.00 31.31 N ATOM 0 H LYS A 37 5.933 17.001 -13.468 1.00 52.45 H new ATOM 0 HA LYS A 37 3.128 16.786 -12.866 1.00 34.15 H new ATOM 0 HB2 LYS A 37 5.560 16.917 -11.456 1.00 33.33 H new ATOM 0 HB3 LYS A 37 4.759 18.426 -11.067 1.00 33.33 H new ATOM 0 HG2 LYS A 37 3.013 16.033 -10.930 1.00 4.34 H new ATOM 0 HG3 LYS A 37 4.333 16.043 -9.778 1.00 4.34 H new ATOM 0 HD2 LYS A 37 3.567 18.527 -9.315 1.00 0.32 H new ATOM 0 HD3 LYS A 37 2.069 18.024 -10.072 1.00 0.32 H new ATOM 0 HE2 LYS A 37 1.927 16.112 -8.446 1.00 51.43 H new ATOM 0 HE3 LYS A 37 3.380 16.700 -7.662 1.00 51.43 H new ATOM 0 HZ1 LYS A 37 1.399 17.460 -6.519 1.00 31.31 H new ATOM 0 HZ2 LYS A 37 2.237 18.786 -7.169 1.00 31.31 H new ATOM 0 HZ3 LYS A 37 0.829 18.216 -7.929 1.00 31.31 H new ATOM 464 N ARG A 46 3.565 32.859 -19.044 1.00 21.04 N ATOM 465 CA ARG A 46 4.198 32.190 -17.913 1.00 60.30 C ATOM 466 C ARG A 46 5.588 32.763 -17.650 1.00 54.50 C ATOM 467 O ARG A 46 6.062 33.578 -18.440 1.00 15.44 O ATOM 468 CB ARG A 46 4.295 30.686 -18.172 1.00 23.21 C ATOM 469 CG ARG A 46 4.308 29.849 -16.903 1.00 54.14 C ATOM 470 CD ARG A 46 3.916 28.407 -17.182 1.00 54.03 C ATOM 471 NE ARG A 46 2.583 28.093 -16.675 1.00 23.41 N ATOM 472 CZ ARG A 46 2.020 26.895 -16.781 1.00 60.35 C ATOM 473 NH1 ARG A 46 2.669 25.903 -17.375 1.00 41.21 N ATOM 474 NH2 ARG A 46 0.803 26.687 -16.293 1.00 53.02 N ATOM 0 HA ARG A 46 3.581 32.361 -17.031 1.00 60.30 H new ATOM 0 HB2 ARG A 46 3.453 30.378 -18.792 1.00 23.21 H new ATOM 0 HB3 ARG A 46 5.202 30.482 -18.741 1.00 23.21 H new ATOM 0 HG2 ARG A 46 5.303 29.877 -16.458 1.00 54.14 H new ATOM 0 HG3 ARG A 46 3.621 30.280 -16.175 1.00 54.14 H new ATOM 0 HD2 ARG A 46 3.947 28.224 -18.256 1.00 54.03 H new ATOM 0 HD3 ARG A 46 4.645 27.738 -16.724 1.00 54.03 H new ATOM 0 HE ARG A 46 2.055 28.834 -16.214 1.00 23.41 H new ATOM 0 HH11 ARG A 46 3.604 26.059 -17.752 1.00 41.21 H new ATOM 0 HH12 ARG A 46 2.234 24.984 -17.455 1.00 41.21 H new ATOM 0 HH21 ARG A 46 0.300 27.448 -15.836 1.00 53.02 H new ATOM 0 HH22 ARG A 46 0.371 25.767 -16.375 1.00 53.02 H new ATOM 488 N CYS A 47 6.202 32.331 -16.559 1.00 14.43 N ATOM 489 CA CYS A 47 7.529 32.807 -16.208 1.00 35.42 C ATOM 490 C CYS A 47 8.452 31.595 -16.062 1.00 73.32 C ATOM 491 O CYS A 47 8.263 30.733 -15.205 1.00 51.31 O ATOM 492 CB CYS A 47 7.505 33.663 -14.941 1.00 64.41 C ATOM 493 SG CYS A 47 9.168 34.362 -14.626 1.00 53.23 S ATOM 0 H CYS A 47 5.805 31.656 -15.906 1.00 14.43 H new ATOM 0 HA CYS A 47 7.907 33.456 -16.998 1.00 35.42 H new ATOM 0 HB2 CYS A 47 6.778 34.468 -15.050 1.00 64.41 H new ATOM 0 HB3 CYS A 47 7.188 33.060 -14.090 1.00 64.41 H new ATOM 0 HG CYS A 47 9.932 34.146 -15.655 1.00 53.23 H new ATOM 498 N GLN A 48 9.461 31.551 -16.925 1.00 22.25 N ATOM 499 CA GLN A 48 10.428 30.459 -16.914 1.00 60.02 C ATOM 500 C GLN A 48 11.660 30.831 -16.096 1.00 41.44 C ATOM 501 O GLN A 48 12.759 30.338 -16.351 1.00 32.13 O ATOM 502 CB GLN A 48 10.838 30.099 -18.342 1.00 75.30 C ATOM 503 CG GLN A 48 10.759 28.610 -18.642 1.00 62.54 C ATOM 504 CD GLN A 48 9.877 28.301 -19.835 1.00 44.14 C ATOM 505 OE1 GLN A 48 8.863 28.964 -20.060 1.00 22.13 O ATOM 506 NE2 GLN A 48 10.257 27.291 -20.607 1.00 2.53 N ATOM 0 H GLN A 48 9.631 32.258 -17.640 1.00 22.25 H new ATOM 0 HA GLN A 48 9.955 29.593 -16.450 1.00 60.02 H new ATOM 0 HB2 GLN A 48 10.197 30.636 -19.041 1.00 75.30 H new ATOM 0 HB3 GLN A 48 11.858 30.442 -18.516 1.00 75.30 H new ATOM 0 HG2 GLN A 48 11.762 28.227 -18.828 1.00 62.54 H new ATOM 0 HG3 GLN A 48 10.375 28.087 -17.766 1.00 62.54 H new ATOM 0 HE21 GLN A 48 11.104 26.769 -20.383 1.00 2.53 H new ATOM 0 HE22 GLN A 48 9.702 27.037 -21.424 1.00 2.53 H new ATOM 515 N LEU A 49 11.470 31.703 -15.112 1.00 74.51 N ATOM 516 CA LEU A 49 12.566 32.143 -14.256 1.00 13.40 C ATOM 517 C LEU A 49 12.235 31.913 -12.786 1.00 3.34 C ATOM 518 O LEU A 49 13.129 31.567 -12.015 1.00 44.52 O ATOM 519 CB LEU A 49 12.867 33.624 -14.498 1.00 40.53 C ATOM 520 CG LEU A 49 14.277 33.951 -14.987 1.00 13.11 C ATOM 521 CD1 LEU A 49 14.241 35.081 -16.004 1.00 44.11 C ATOM 522 CD2 LEU A 49 15.177 34.315 -13.815 1.00 1.03 C ATOM 0 H LEU A 49 10.567 32.120 -14.887 1.00 74.51 H new ATOM 0 HA LEU A 49 13.448 31.554 -14.507 1.00 13.40 H new ATOM 0 HB2 LEU A 49 12.153 34.004 -15.229 1.00 40.53 H new ATOM 0 HB3 LEU A 49 12.691 34.166 -13.569 1.00 40.53 H new ATOM 0 HG LEU A 49 14.686 33.065 -15.473 1.00 13.11 H new ATOM 0 HD11 LEU A 49 15.254 35.300 -16.341 1.00 44.11 H new ATOM 0 HD12 LEU A 49 13.631 34.783 -16.857 1.00 44.11 H new ATOM 0 HD13 LEU A 49 13.811 35.971 -15.544 1.00 44.11 H new ATOM 0 HD21 LEU A 49 16.177 34.545 -14.182 1.00 1.03 H new ATOM 0 HD22 LEU A 49 14.770 35.186 -13.301 1.00 1.03 H new ATOM 0 HD23 LEU A 49 15.229 33.476 -13.122 1.00 1.03 H new ATOM 534 N CYS A 50 10.972 32.104 -12.434 1.00 51.42 N ATOM 535 CA CYS A 50 10.540 31.912 -11.059 1.00 34.55 C ATOM 536 C CYS A 50 9.310 31.003 -11.065 1.00 11.41 C ATOM 537 O CYS A 50 8.583 30.883 -10.080 1.00 33.12 O ATOM 538 CB CYS A 50 10.262 33.245 -10.363 1.00 64.12 C ATOM 539 SG CYS A 50 8.614 33.875 -10.851 1.00 4.25 S ATOM 0 H CYS A 50 10.234 32.390 -13.077 1.00 51.42 H new ATOM 0 HA CYS A 50 11.337 31.438 -10.487 1.00 34.55 H new ATOM 0 HB2 CYS A 50 10.305 33.116 -9.282 1.00 64.12 H new ATOM 0 HB3 CYS A 50 11.031 33.971 -10.628 1.00 64.12 H new ATOM 0 HG CYS A 50 8.593 34.088 -12.133 1.00 4.25 H new ATOM 544 N ASN A 51 9.091 30.361 -12.209 1.00 42.34 N ATOM 545 CA ASN A 51 7.958 29.458 -12.372 1.00 74.21 C ATOM 546 C ASN A 51 6.640 30.192 -12.145 1.00 51.50 C ATOM 547 O ASN A 51 5.614 29.574 -11.861 1.00 72.51 O ATOM 548 CB ASN A 51 8.073 28.280 -11.403 1.00 40.33 C ATOM 549 CG ASN A 51 8.406 26.980 -12.109 1.00 52.13 C ATOM 550 OD1 ASN A 51 9.496 26.820 -12.658 1.00 61.41 O ATOM 551 ND2 ASN A 51 7.464 26.043 -12.099 1.00 24.05 N ATOM 0 H ASN A 51 9.683 30.450 -13.035 1.00 42.34 H new ATOM 0 HA ASN A 51 7.971 29.080 -13.394 1.00 74.21 H new ATOM 0 HB2 ASN A 51 8.844 28.496 -10.663 1.00 40.33 H new ATOM 0 HB3 ASN A 51 7.134 28.166 -10.861 1.00 40.33 H new ATOM 0 HD21 ASN A 51 7.630 25.148 -12.559 1.00 24.05 H new ATOM 0 HD22 ASN A 51 6.575 26.219 -11.631 1.00 24.05 H new ATOM 558 N GLY A 52 6.676 31.515 -12.273 1.00 40.54 N ATOM 559 CA GLY A 52 5.479 32.312 -12.078 1.00 52.44 C ATOM 560 C GLY A 52 4.428 32.047 -13.138 1.00 43.34 C ATOM 561 O GLY A 52 4.742 31.571 -14.228 1.00 71.50 O ATOM 0 H GLY A 52 7.513 32.049 -12.508 1.00 40.54 H new ATOM 0 HA2 GLY A 52 5.060 32.099 -11.094 1.00 52.44 H new ATOM 0 HA3 GLY A 52 5.744 33.369 -12.090 1.00 52.44 H new ATOM 565 N MET A 53 3.175 32.354 -12.816 1.00 73.20 N ATOM 566 CA MET A 53 2.074 32.147 -13.750 1.00 15.32 C ATOM 567 C MET A 53 1.303 33.443 -13.980 1.00 1.21 C ATOM 568 O MET A 53 0.451 33.820 -13.177 1.00 41.51 O ATOM 569 CB MET A 53 1.129 31.064 -13.224 1.00 30.20 C ATOM 570 CG MET A 53 1.217 29.755 -13.992 1.00 45.21 C ATOM 571 SD MET A 53 0.712 28.334 -13.003 1.00 63.14 S ATOM 572 CE MET A 53 -1.072 28.477 -13.092 1.00 35.21 C ATOM 0 H MET A 53 2.897 32.747 -11.916 1.00 73.20 H new ATOM 0 HA MET A 53 2.494 31.823 -14.702 1.00 15.32 H new ATOM 0 HB2 MET A 53 1.354 30.876 -12.174 1.00 30.20 H new ATOM 0 HB3 MET A 53 0.105 31.434 -13.269 1.00 30.20 H new ATOM 0 HG2 MET A 53 0.588 29.816 -14.880 1.00 45.21 H new ATOM 0 HG3 MET A 53 2.241 29.608 -14.336 1.00 45.21 H new ATOM 0 HE1 MET A 53 -1.531 27.666 -12.526 1.00 35.21 H new ATOM 0 HE2 MET A 53 -1.382 29.433 -12.671 1.00 35.21 H new ATOM 0 HE3 MET A 53 -1.390 28.419 -14.133 1.00 35.21 H new ATOM 582 N GLY A 54 1.609 34.121 -15.082 1.00 31.12 N ATOM 583 CA GLY A 54 0.937 35.367 -15.396 1.00 32.31 C ATOM 584 C GLY A 54 1.846 36.355 -16.100 1.00 12.03 C ATOM 585 O GLY A 54 1.539 36.820 -17.199 1.00 52.40 O ATOM 0 H GLY A 54 2.310 33.829 -15.763 1.00 31.12 H new ATOM 0 HA2 GLY A 54 0.072 35.161 -16.027 1.00 32.31 H new ATOM 0 HA3 GLY A 54 0.561 35.815 -14.476 1.00 32.31 H new ATOM 589 N HIS A 55 2.970 36.678 -15.467 1.00 71.54 N ATOM 590 CA HIS A 55 3.926 37.619 -16.040 1.00 2.34 C ATOM 591 C HIS A 55 4.929 36.896 -16.933 1.00 32.40 C ATOM 592 O HIS A 55 4.798 35.701 -17.190 1.00 11.21 O ATOM 593 CB HIS A 55 4.662 38.370 -14.929 1.00 12.45 C ATOM 594 CG HIS A 55 5.407 37.470 -13.991 1.00 32.41 C ATOM 595 ND1 HIS A 55 4.785 36.706 -13.027 1.00 21.42 N ATOM 596 CD2 HIS A 55 6.732 37.216 -13.875 1.00 11.33 C ATOM 597 CE1 HIS A 55 5.694 36.021 -12.357 1.00 1.22 C ATOM 598 NE2 HIS A 55 6.883 36.311 -12.852 1.00 23.23 N ATOM 0 H HIS A 55 3.241 36.302 -14.558 1.00 71.54 H new ATOM 0 HA HIS A 55 3.375 38.336 -16.649 1.00 2.34 H new ATOM 0 HB2 HIS A 55 5.363 39.073 -15.379 1.00 12.45 H new ATOM 0 HB3 HIS A 55 3.942 38.958 -14.360 1.00 12.45 H new ATOM 0 HD2 HIS A 55 7.522 37.644 -14.474 1.00 11.33 H new ATOM 0 HE1 HIS A 55 5.498 35.339 -11.543 1.00 1.22 H new ATOM 0 HE2 HIS A 55 7.770 35.926 -12.528 1.00 23.23 H new ATOM 606 N ASN A 56 5.931 37.631 -17.405 1.00 20.13 N ATOM 607 CA ASN A 56 6.957 37.061 -18.271 1.00 40.41 C ATOM 608 C ASN A 56 8.334 37.161 -17.623 1.00 33.24 C ATOM 609 O ASN A 56 8.592 38.061 -16.826 1.00 64.32 O ATOM 610 CB ASN A 56 6.964 37.773 -19.625 1.00 31.04 C ATOM 611 CG ASN A 56 7.534 36.906 -20.732 1.00 25.53 C ATOM 612 OD1 ASN A 56 8.739 36.657 -20.780 1.00 14.41 O ATOM 613 ND2 ASN A 56 6.669 36.444 -21.627 1.00 64.11 N ATOM 0 H ASN A 56 6.054 38.623 -17.202 1.00 20.13 H new ATOM 0 HA ASN A 56 6.724 36.007 -18.424 1.00 40.41 H new ATOM 0 HB2 ASN A 56 5.946 38.065 -19.884 1.00 31.04 H new ATOM 0 HB3 ASN A 56 7.549 38.689 -19.547 1.00 31.04 H new ATOM 0 HD21 ASN A 56 6.994 35.856 -22.395 1.00 64.11 H new ATOM 0 HD22 ASN A 56 5.679 36.677 -21.547 1.00 64.11 H new ATOM 620 N ALA A 57 9.216 36.230 -17.974 1.00 72.52 N ATOM 621 CA ALA A 57 10.568 36.216 -17.429 1.00 24.11 C ATOM 622 C ALA A 57 11.296 37.521 -17.733 1.00 25.21 C ATOM 623 O ALA A 57 12.090 38.004 -16.924 1.00 72.11 O ATOM 624 CB ALA A 57 11.348 35.033 -17.984 1.00 64.32 C ATOM 0 H ALA A 57 9.018 35.477 -18.633 1.00 72.52 H new ATOM 0 HA ALA A 57 10.496 36.114 -16.346 1.00 24.11 H new ATOM 0 HB1 ALA A 57 12.356 35.035 -17.569 1.00 64.32 H new ATOM 0 HB2 ALA A 57 10.845 34.105 -17.711 1.00 64.32 H new ATOM 0 HB3 ALA A 57 11.403 35.111 -19.070 1.00 64.32 H new ATOM 630 N LYS A 58 11.023 38.088 -18.903 1.00 45.20 N ATOM 631 CA LYS A 58 11.651 39.337 -19.314 1.00 32.41 C ATOM 632 C LYS A 58 11.282 40.471 -18.362 1.00 75.22 C ATOM 633 O LYS A 58 11.989 41.474 -18.276 1.00 71.23 O ATOM 634 CB LYS A 58 11.231 39.698 -20.741 1.00 3.31 C ATOM 635 CG LYS A 58 12.167 39.154 -21.806 1.00 31.03 C ATOM 636 CD LYS A 58 13.553 39.768 -21.697 1.00 22.42 C ATOM 637 CE LYS A 58 14.642 38.721 -21.866 1.00 15.32 C ATOM 638 NZ LYS A 58 15.164 38.682 -23.261 1.00 73.11 N ATOM 0 H LYS A 58 10.370 37.701 -19.584 1.00 45.20 H new ATOM 0 HA LYS A 58 12.732 39.198 -19.284 1.00 32.41 H new ATOM 0 HB2 LYS A 58 10.226 39.316 -20.923 1.00 3.31 H new ATOM 0 HB3 LYS A 58 11.181 40.783 -20.833 1.00 3.31 H new ATOM 0 HG2 LYS A 58 12.239 38.071 -21.709 1.00 31.03 H new ATOM 0 HG3 LYS A 58 11.754 39.359 -22.794 1.00 31.03 H new ATOM 0 HD2 LYS A 58 13.670 40.542 -22.456 1.00 22.42 H new ATOM 0 HD3 LYS A 58 13.661 40.254 -20.727 1.00 22.42 H new ATOM 0 HE2 LYS A 58 15.460 38.934 -21.178 1.00 15.32 H new ATOM 0 HE3 LYS A 58 14.248 37.741 -21.598 1.00 15.32 H new ATOM 0 HZ1 LYS A 58 15.904 37.955 -23.334 1.00 73.11 H new ATOM 0 HZ2 LYS A 58 14.389 38.454 -23.916 1.00 73.11 H new ATOM 0 HZ3 LYS A 58 15.564 39.610 -23.508 1.00 73.11 H new ATOM 652 N GLN A 59 10.172 40.302 -17.651 1.00 73.11 N ATOM 653 CA GLN A 59 9.710 41.312 -16.705 1.00 14.11 C ATOM 654 C GLN A 59 9.719 40.768 -15.281 1.00 23.34 C ATOM 655 O GLN A 59 9.097 41.366 -14.404 1.00 11.54 O ATOM 656 CB GLN A 59 8.303 41.782 -17.076 1.00 22.22 C ATOM 657 CG GLN A 59 8.015 43.220 -16.671 1.00 2.45 C ATOM 658 CD GLN A 59 6.677 43.373 -15.975 1.00 64.20 C ATOM 659 OE1 GLN A 59 5.713 42.678 -16.297 1.00 13.22 O ATOM 660 NE2 GLN A 59 6.611 44.286 -15.014 1.00 62.14 N ATOM 0 H GLN A 59 9.576 39.476 -17.712 1.00 73.11 H new ATOM 0 HA GLN A 59 10.393 42.160 -16.754 1.00 14.11 H new ATOM 0 HB2 GLN A 59 8.168 41.683 -18.153 1.00 22.22 H new ATOM 0 HB3 GLN A 59 7.573 41.126 -16.601 1.00 22.22 H new ATOM 0 HG2 GLN A 59 8.807 43.573 -16.010 1.00 2.45 H new ATOM 0 HG3 GLN A 59 8.034 43.854 -17.557 1.00 2.45 H new ATOM 0 HE21 GLN A 59 7.435 44.840 -14.780 1.00 62.14 H new ATOM 0 HE22 GLN A 59 5.737 44.434 -14.510 1.00 62.14 H new ATOM 669 N CYS A 60 10.416 39.658 -15.083 1.00 43.21 N ATOM 670 CA CYS A 60 10.494 39.049 -13.765 1.00 52.14 C ATOM 671 C CYS A 60 11.724 39.611 -13.049 1.00 12.25 C ATOM 672 O CYS A 60 12.800 39.769 -13.627 1.00 60.04 O ATOM 673 CB CYS A 60 10.530 37.522 -13.850 1.00 60.12 C ATOM 674 SG CYS A 60 10.442 36.800 -12.171 1.00 64.34 S ATOM 0 H CYS A 60 10.931 39.165 -15.812 1.00 43.21 H new ATOM 0 HA CYS A 60 9.599 39.294 -13.193 1.00 52.14 H new ATOM 0 HB2 CYS A 60 9.696 37.163 -14.453 1.00 60.12 H new ATOM 0 HB3 CYS A 60 11.445 37.199 -14.346 1.00 60.12 H new ATOM 0 HG CYS A 60 9.711 35.725 -12.199 1.00 64.34 H new