USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 293 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 45 GLN : amide:sc= 1.02 K(o=2.2,f=-4.2) USER MOD Set 1.2: A 47 LYS NZ :NH3+ -119:sc= 1.22 (180deg=-0.0901) USER MOD Set 2.1: A 36 CYS SG : rot 147:sc= -0.13 USER MOD Set 2.2: A 39 CYS SG : rot -65:sc= 0.736 USER MOD Set 2.3: A 49 CYS SG : rot 151:sc= 0.993 USER MOD Set 3.1: A 24 THR OG1 : rot 180:sc= 0.182 USER MOD Set 3.2: A 27 ASN : amide:sc= 0.403 K(o=0.58,f=-3.6!) USER MOD Set 4.1: A 15 CYS SG : rot 152:sc= 0.289 USER MOD Set 4.2: A 17 ASN : amide:sc= 0.0873 K(o=2.2,f=1.2) USER MOD Set 4.3: A 18 CYS SG : rot -59:sc= 0.919 USER MOD Set 4.4: A 23 HIS : no HD1:sc= 0.734 K(o=2.2,f=-4.3!) USER MOD Set 4.5: A 28 CYS SG : rot 100:sc= 0.143 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00554) USER MOD Single : A 41 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0135) USER MOD Single : A 44 HIS : no HD1:sc= -1.41 X(o=-1.4,f=-1.5) USER MOD Single : A 46 MET CE :methyl 160:sc= -0.108 (180deg=-0.57) USER MOD Single : A 50 THR OG1 : rot -46:sc= 0.283 USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 13 -11.697 -7.771 -2.067 1.00 0.00 N ATOM 18 CA VAL A 13 -10.390 -7.365 -2.561 1.00 0.00 C ATOM 19 C VAL A 13 -9.806 -6.362 -1.561 1.00 0.00 C ATOM 20 O VAL A 13 -10.238 -5.214 -1.510 1.00 0.00 O ATOM 21 CB VAL A 13 -10.492 -6.821 -4.002 1.00 0.00 C ATOM 22 CG1 VAL A 13 -11.370 -5.570 -4.151 1.00 0.00 C ATOM 23 CG2 VAL A 13 -9.096 -6.538 -4.562 1.00 0.00 C ATOM 0 HA VAL A 13 -9.710 -8.214 -2.630 1.00 0.00 H new ATOM 0 HB VAL A 13 -10.986 -7.607 -4.574 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.384 -5.258 -5.195 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -12.385 -5.797 -3.826 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.964 -4.766 -3.537 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -9.183 -6.155 -5.579 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.596 -5.798 -3.937 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.513 -7.459 -4.570 1.00 0.00 H new ATOM 33 N LYS A 14 -8.854 -6.804 -0.730 1.00 0.00 N ATOM 34 CA LYS A 14 -8.297 -5.983 0.339 1.00 0.00 C ATOM 35 C LYS A 14 -7.645 -4.706 -0.199 1.00 0.00 C ATOM 36 O LYS A 14 -6.709 -4.751 -0.996 1.00 0.00 O ATOM 37 CB LYS A 14 -7.350 -6.795 1.235 1.00 0.00 C ATOM 38 CG LYS A 14 -6.316 -7.636 0.476 1.00 0.00 C ATOM 39 CD LYS A 14 -5.185 -8.103 1.402 1.00 0.00 C ATOM 40 CE LYS A 14 -5.714 -8.891 2.607 1.00 0.00 C ATOM 41 NZ LYS A 14 -4.615 -9.460 3.407 1.00 0.00 N ATOM 0 H LYS A 14 -8.452 -7.740 -0.784 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.126 -5.659 0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.824 -6.110 1.900 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.945 -7.456 1.865 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.805 -8.503 0.031 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.899 -7.050 -0.343 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.490 -8.726 0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.624 -7.237 1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.320 -8.236 3.233 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.366 -9.693 2.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.009 -9.986 4.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.052 -10.104 2.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.008 -8.692 3.758 1.00 0.00 H new ATOM 55 N CYS A 15 -8.165 -3.560 0.251 1.00 0.00 N ATOM 56 CA CYS A 15 -7.681 -2.236 -0.090 1.00 0.00 C ATOM 57 C CYS A 15 -6.344 -1.976 0.606 1.00 0.00 C ATOM 58 O CYS A 15 -6.276 -2.081 1.826 1.00 0.00 O ATOM 59 CB CYS A 15 -8.736 -1.239 0.385 1.00 0.00 C ATOM 60 SG CYS A 15 -8.299 0.494 0.189 1.00 0.00 S ATOM 0 H CYS A 15 -8.963 -3.538 0.885 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.520 -2.139 -1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.661 -1.427 -0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.942 -1.428 1.439 1.00 0.00 H new ATOM 0 HG CYS A 15 -9.380 1.199 0.035 1.00 0.00 H new ATOM 65 N PHE A 16 -5.290 -1.613 -0.137 1.00 0.00 N ATOM 66 CA PHE A 16 -3.986 -1.315 0.445 1.00 0.00 C ATOM 67 C PHE A 16 -4.071 -0.190 1.480 1.00 0.00 C ATOM 68 O PHE A 16 -3.491 -0.286 2.559 1.00 0.00 O ATOM 69 CB PHE A 16 -3.002 -0.876 -0.644 1.00 0.00 C ATOM 70 CG PHE A 16 -2.767 -1.815 -1.808 1.00 0.00 C ATOM 71 CD1 PHE A 16 -2.297 -3.126 -1.603 1.00 0.00 C ATOM 72 CD2 PHE A 16 -2.940 -1.341 -3.120 1.00 0.00 C ATOM 73 CE1 PHE A 16 -1.894 -3.907 -2.702 1.00 0.00 C ATOM 74 CE2 PHE A 16 -2.456 -2.083 -4.205 1.00 0.00 C ATOM 75 CZ PHE A 16 -1.933 -3.367 -4.001 1.00 0.00 C ATOM 0 H PHE A 16 -5.322 -1.520 -1.152 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.643 -2.229 0.930 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.352 0.075 -1.047 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.040 -0.686 -0.168 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.246 -3.532 -0.603 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.447 -0.403 -3.292 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.555 -4.921 -2.549 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.486 -1.665 -5.200 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.561 -3.940 -4.838 1.00 0.00 H new ATOM 85 N ASN A 17 -4.785 0.884 1.123 1.00 0.00 N ATOM 86 CA ASN A 17 -4.894 2.104 1.905 1.00 0.00 C ATOM 87 C ASN A 17 -5.520 1.886 3.289 1.00 0.00 C ATOM 88 O ASN A 17 -4.879 2.176 4.298 1.00 0.00 O ATOM 89 CB ASN A 17 -5.665 3.141 1.072 1.00 0.00 C ATOM 90 CG ASN A 17 -5.670 4.534 1.694 1.00 0.00 C ATOM 91 OD1 ASN A 17 -4.936 4.807 2.640 1.00 0.00 O ATOM 92 ND2 ASN A 17 -6.491 5.431 1.144 1.00 0.00 N ATOM 0 H ASN A 17 -5.317 0.921 0.253 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.891 2.473 2.119 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.224 3.197 0.077 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.694 2.803 0.947 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.524 6.383 1.509 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.085 5.165 0.359 1.00 0.00 H new ATOM 99 N CYS A 18 -6.767 1.399 3.338 1.00 0.00 N ATOM 100 CA CYS A 18 -7.536 1.247 4.575 1.00 0.00 C ATOM 101 C CYS A 18 -7.596 -0.196 5.094 1.00 0.00 C ATOM 102 O CYS A 18 -7.821 -0.394 6.286 1.00 0.00 O ATOM 103 CB CYS A 18 -8.953 1.797 4.387 1.00 0.00 C ATOM 104 SG CYS A 18 -10.076 0.758 3.416 1.00 0.00 S ATOM 0 H CYS A 18 -7.275 1.096 2.507 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.006 1.823 5.334 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.395 1.957 5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.884 2.773 3.906 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.578 0.572 2.229 1.00 0.00 H new ATOM 109 N GLY A 19 -7.450 -1.194 4.211 1.00 0.00 N ATOM 110 CA GLY A 19 -7.538 -2.611 4.542 1.00 0.00 C ATOM 111 C GLY A 19 -8.852 -3.215 4.047 1.00 0.00 C ATOM 112 O GLY A 19 -8.848 -4.268 3.415 1.00 0.00 O ATOM 0 H GLY A 19 -7.263 -1.027 3.222 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.699 -3.144 4.095 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.459 -2.740 5.621 1.00 0.00 H new ATOM 116 N LYS A 20 -9.965 -2.528 4.332 1.00 0.00 N ATOM 117 CA LYS A 20 -11.324 -2.984 4.059 1.00 0.00 C ATOM 118 C LYS A 20 -11.528 -3.378 2.594 1.00 0.00 C ATOM 119 O LYS A 20 -11.133 -2.655 1.681 1.00 0.00 O ATOM 120 CB LYS A 20 -12.364 -1.952 4.509 1.00 0.00 C ATOM 121 CG LYS A 20 -12.538 -1.901 6.035 1.00 0.00 C ATOM 122 CD LYS A 20 -11.302 -1.408 6.801 1.00 0.00 C ATOM 123 CE LYS A 20 -11.641 -1.140 8.270 1.00 0.00 C ATOM 124 NZ LYS A 20 -10.446 -0.730 9.028 1.00 0.00 N ATOM 0 H LYS A 20 -9.938 -1.609 4.774 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.472 -3.888 4.650 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.069 -0.966 4.149 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.323 -2.186 4.047 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.379 -1.249 6.270 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.797 -2.898 6.392 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.508 -2.152 6.737 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.922 -0.497 6.339 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.400 -0.361 8.334 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.068 -2.038 8.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.707 -0.555 10.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.732 -1.485 8.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.054 0.140 8.615 1.00 0.00 H new ATOM 138 N GLU A 21 -12.158 -4.539 2.401 1.00 0.00 N ATOM 139 CA GLU A 21 -12.386 -5.205 1.135 1.00 0.00 C ATOM 140 C GLU A 21 -13.476 -4.526 0.293 1.00 0.00 C ATOM 141 O GLU A 21 -14.021 -3.487 0.669 1.00 0.00 O ATOM 142 CB GLU A 21 -12.733 -6.670 1.447 1.00 0.00 C ATOM 143 CG GLU A 21 -11.554 -7.469 2.031 1.00 0.00 C ATOM 144 CD GLU A 21 -11.081 -7.032 3.418 1.00 0.00 C ATOM 145 OE1 GLU A 21 -11.952 -6.635 4.225 1.00 0.00 O ATOM 146 OE2 GLU A 21 -9.857 -7.120 3.652 1.00 0.00 O ATOM 0 H GLU A 21 -12.545 -5.067 3.183 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.486 -5.146 0.523 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.564 -6.696 2.152 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.075 -7.157 0.533 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -11.839 -8.520 2.079 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.713 -7.398 1.341 1.00 0.00 H new ATOM 153 N GLY A 22 -13.786 -5.129 -0.863 1.00 0.00 N ATOM 154 CA GLY A 22 -14.844 -4.703 -1.769 1.00 0.00 C ATOM 155 C GLY A 22 -14.318 -3.683 -2.775 1.00 0.00 C ATOM 156 O GLY A 22 -14.431 -3.880 -3.983 1.00 0.00 O ATOM 0 H GLY A 22 -13.287 -5.953 -1.198 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -15.246 -5.567 -2.297 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -15.664 -4.268 -1.198 1.00 0.00 H new ATOM 160 N HIS A 23 -13.740 -2.598 -2.256 1.00 0.00 N ATOM 161 CA HIS A 23 -13.127 -1.525 -3.023 1.00 0.00 C ATOM 162 C HIS A 23 -11.609 -1.637 -2.889 1.00 0.00 C ATOM 163 O HIS A 23 -11.119 -2.319 -1.990 1.00 0.00 O ATOM 164 CB HIS A 23 -13.640 -0.188 -2.479 1.00 0.00 C ATOM 165 CG HIS A 23 -13.215 0.057 -1.054 1.00 0.00 C ATOM 166 ND1 HIS A 23 -13.930 -0.410 0.039 1.00 0.00 N ATOM 167 CD2 HIS A 23 -12.111 0.677 -0.526 1.00 0.00 C ATOM 168 CE1 HIS A 23 -13.237 -0.077 1.141 1.00 0.00 C ATOM 169 NE2 HIS A 23 -12.123 0.607 0.863 1.00 0.00 N ATOM 0 H HIS A 23 -13.687 -2.442 -1.249 1.00 0.00 H new ATOM 0 HA HIS A 23 -13.385 -1.592 -4.080 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -13.272 0.622 -3.109 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -14.728 -0.169 -2.539 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -11.338 1.154 -1.110 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.547 -0.334 2.143 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -11.440 0.989 1.517 1.00 0.00 H new ATOM 177 N THR A 24 -10.873 -0.948 -3.766 1.00 0.00 N ATOM 178 CA THR A 24 -9.416 -0.907 -3.747 1.00 0.00 C ATOM 179 C THR A 24 -8.916 0.481 -3.343 1.00 0.00 C ATOM 180 O THR A 24 -9.704 1.403 -3.146 1.00 0.00 O ATOM 181 CB THR A 24 -8.868 -1.324 -5.118 1.00 0.00 C ATOM 182 OG1 THR A 24 -9.565 -0.669 -6.158 1.00 0.00 O ATOM 183 CG2 THR A 24 -9.007 -2.836 -5.257 1.00 0.00 C ATOM 0 H THR A 24 -11.283 -0.396 -4.519 1.00 0.00 H new ATOM 0 HA THR A 24 -9.050 -1.612 -3.001 1.00 0.00 H new ATOM 0 HB THR A 24 -7.819 -1.038 -5.192 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.199 -0.948 -7.023 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.622 -3.149 -6.227 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.441 -3.328 -4.466 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.058 -3.114 -5.177 1.00 0.00 H new ATOM 191 N ALA A 25 -7.590 0.611 -3.225 1.00 0.00 N ATOM 192 CA ALA A 25 -6.881 1.831 -2.863 1.00 0.00 C ATOM 193 C ALA A 25 -7.347 3.042 -3.668 1.00 0.00 C ATOM 194 O ALA A 25 -7.691 4.069 -3.085 1.00 0.00 O ATOM 195 CB ALA A 25 -5.388 1.595 -3.065 1.00 0.00 C ATOM 0 H ALA A 25 -6.957 -0.172 -3.388 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.096 2.060 -1.819 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.838 2.498 -2.799 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.061 0.771 -2.431 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.197 1.348 -4.109 1.00 0.00 H new ATOM 201 N ARG A 26 -7.366 2.914 -4.999 1.00 0.00 N ATOM 202 CA ARG A 26 -7.764 3.993 -5.889 1.00 0.00 C ATOM 203 C ARG A 26 -9.191 4.488 -5.631 1.00 0.00 C ATOM 204 O ARG A 26 -9.478 5.666 -5.833 1.00 0.00 O ATOM 205 CB ARG A 26 -7.569 3.586 -7.352 1.00 0.00 C ATOM 206 CG ARG A 26 -8.331 2.319 -7.757 1.00 0.00 C ATOM 207 CD ARG A 26 -8.847 2.424 -9.195 1.00 0.00 C ATOM 208 NE ARG A 26 -10.006 3.328 -9.262 1.00 0.00 N ATOM 209 CZ ARG A 26 -10.041 4.604 -9.681 1.00 0.00 C ATOM 210 NH1 ARG A 26 -8.976 5.201 -10.238 1.00 0.00 N ATOM 211 NH2 ARG A 26 -11.176 5.296 -9.524 1.00 0.00 N ATOM 0 H ARG A 26 -7.104 2.055 -5.483 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.110 4.838 -5.673 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.888 4.409 -7.992 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.506 3.432 -7.536 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.677 1.452 -7.664 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.168 2.161 -7.077 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.054 2.791 -9.846 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.127 1.436 -9.560 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.895 2.937 -8.951 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.104 4.684 -10.354 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.038 6.172 -10.545 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.988 4.853 -9.095 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.229 6.266 -9.834 1.00 0.00 H new ATOM 225 N ASN A 27 -10.074 3.585 -5.186 1.00 0.00 N ATOM 226 CA ASN A 27 -11.476 3.860 -4.902 1.00 0.00 C ATOM 227 C ASN A 27 -11.722 4.157 -3.422 1.00 0.00 C ATOM 228 O ASN A 27 -12.862 4.402 -3.031 1.00 0.00 O ATOM 229 CB ASN A 27 -12.310 2.657 -5.337 1.00 0.00 C ATOM 230 CG ASN A 27 -12.128 2.384 -6.825 1.00 0.00 C ATOM 231 OD1 ASN A 27 -12.439 3.234 -7.657 1.00 0.00 O ATOM 232 ND2 ASN A 27 -11.584 1.215 -7.163 1.00 0.00 N ATOM 0 H ASN A 27 -9.817 2.614 -5.010 1.00 0.00 H new ATOM 0 HA ASN A 27 -11.767 4.751 -5.458 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -12.017 1.778 -4.763 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -13.363 2.841 -5.122 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.411 0.998 -8.144 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.341 0.538 -6.440 1.00 0.00 H new ATOM 239 N CYS A 28 -10.672 4.122 -2.591 1.00 0.00 N ATOM 240 CA CYS A 28 -10.790 4.296 -1.156 1.00 0.00 C ATOM 241 C CYS A 28 -11.202 5.727 -0.819 1.00 0.00 C ATOM 242 O CYS A 28 -10.488 6.672 -1.154 1.00 0.00 O ATOM 243 CB CYS A 28 -9.464 3.952 -0.481 1.00 0.00 C ATOM 244 SG CYS A 28 -9.602 3.712 1.304 1.00 0.00 S ATOM 0 H CYS A 28 -9.714 3.970 -2.908 1.00 0.00 H new ATOM 0 HA CYS A 28 -11.563 3.623 -0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.061 3.045 -0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.748 4.750 -0.678 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.639 2.440 1.569 1.00 0.00 H new ATOM 249 N ARG A 29 -12.347 5.877 -0.142 1.00 0.00 N ATOM 250 CA ARG A 29 -12.834 7.160 0.344 1.00 0.00 C ATOM 251 C ARG A 29 -12.131 7.483 1.667 1.00 0.00 C ATOM 252 O ARG A 29 -12.757 7.555 2.722 1.00 0.00 O ATOM 253 CB ARG A 29 -14.365 7.108 0.454 1.00 0.00 C ATOM 254 CG ARG A 29 -14.973 8.503 0.664 1.00 0.00 C ATOM 255 CD ARG A 29 -16.501 8.441 0.756 1.00 0.00 C ATOM 256 NE ARG A 29 -17.104 8.002 -0.510 1.00 0.00 N ATOM 257 CZ ARG A 29 -18.418 7.800 -0.705 1.00 0.00 C ATOM 258 NH1 ARG A 29 -19.296 7.999 0.289 1.00 0.00 N ATOM 259 NH2 ARG A 29 -18.855 7.395 -1.905 1.00 0.00 N ATOM 0 H ARG A 29 -12.964 5.097 0.083 1.00 0.00 H new ATOM 0 HA ARG A 29 -12.600 7.970 -0.347 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -14.779 6.664 -0.451 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -14.647 6.460 1.284 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -14.570 8.943 1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -14.683 9.155 -0.160 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -16.790 7.757 1.553 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.890 9.424 1.023 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.479 7.839 -1.299 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -18.969 8.307 1.205 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -20.291 7.842 0.129 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -18.191 7.242 -2.664 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -19.851 7.240 -2.059 1.00 0.00 H new ATOM 273 N ALA A 30 -10.808 7.665 1.590 1.00 0.00 N ATOM 274 CA ALA A 30 -9.942 8.053 2.693 1.00 0.00 C ATOM 275 C ALA A 30 -8.632 8.580 2.099 1.00 0.00 C ATOM 276 O ALA A 30 -8.327 8.260 0.950 1.00 0.00 O ATOM 277 CB ALA A 30 -9.668 6.856 3.609 1.00 0.00 C ATOM 0 H ALA A 30 -10.296 7.539 0.717 1.00 0.00 H new ATOM 0 HA ALA A 30 -10.423 8.825 3.294 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -9.019 7.166 4.428 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -10.610 6.484 4.013 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -9.181 6.065 3.039 1.00 0.00 H new ATOM 283 N PRO A 31 -7.847 9.366 2.854 1.00 0.00 N ATOM 284 CA PRO A 31 -6.545 9.852 2.419 1.00 0.00 C ATOM 285 C PRO A 31 -5.615 8.684 2.091 1.00 0.00 C ATOM 286 O PRO A 31 -5.641 7.671 2.788 1.00 0.00 O ATOM 287 CB PRO A 31 -5.996 10.678 3.588 1.00 0.00 C ATOM 288 CG PRO A 31 -7.245 11.065 4.379 1.00 0.00 C ATOM 289 CD PRO A 31 -8.142 9.845 4.192 1.00 0.00 C ATOM 0 HA PRO A 31 -6.623 10.451 1.512 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.301 10.098 4.196 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -5.456 11.558 3.238 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.020 11.247 5.430 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.707 11.972 3.990 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.931 9.081 4.940 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -9.195 10.109 4.294 1.00 0.00 H new ATOM 297 N ARG A 32 -4.796 8.823 1.042 1.00 0.00 N ATOM 298 CA ARG A 32 -3.849 7.803 0.618 1.00 0.00 C ATOM 299 C ARG A 32 -2.502 7.993 1.325 1.00 0.00 C ATOM 300 O ARG A 32 -2.349 8.866 2.179 1.00 0.00 O ATOM 301 CB ARG A 32 -3.732 7.815 -0.918 1.00 0.00 C ATOM 302 CG ARG A 32 -4.769 6.910 -1.591 1.00 0.00 C ATOM 303 CD ARG A 32 -6.179 7.498 -1.684 1.00 0.00 C ATOM 304 NE ARG A 32 -6.249 8.610 -2.645 1.00 0.00 N ATOM 305 CZ ARG A 32 -7.347 8.937 -3.350 1.00 0.00 C ATOM 306 NH1 ARG A 32 -8.513 8.306 -3.144 1.00 0.00 N ATOM 307 NH2 ARG A 32 -7.273 9.900 -4.277 1.00 0.00 N ATOM 0 H ARG A 32 -4.778 9.661 0.461 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.209 6.816 0.908 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.855 8.835 -1.281 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.731 7.493 -1.206 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.424 6.673 -2.597 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.819 5.970 -1.042 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.879 6.717 -1.981 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.492 7.848 -0.700 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.409 9.171 -2.786 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.576 7.566 -2.444 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.336 8.566 -3.687 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.389 10.380 -4.444 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.101 10.154 -4.816 1.00 0.00 H new ATOM 321 N LYS A 33 -1.519 7.168 0.949 1.00 0.00 N ATOM 322 CA LYS A 33 -0.209 7.092 1.563 1.00 0.00 C ATOM 323 C LYS A 33 0.796 8.060 0.930 1.00 0.00 C ATOM 324 O LYS A 33 0.488 8.744 -0.047 1.00 0.00 O ATOM 325 CB LYS A 33 0.255 5.628 1.454 1.00 0.00 C ATOM 326 CG LYS A 33 0.359 5.010 0.055 1.00 0.00 C ATOM 327 CD LYS A 33 1.174 5.672 -1.047 1.00 0.00 C ATOM 328 CE LYS A 33 0.246 6.380 -2.043 1.00 0.00 C ATOM 329 NZ LYS A 33 0.978 7.269 -2.962 1.00 0.00 N ATOM 0 H LYS A 33 -1.629 6.512 0.176 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.270 7.399 2.607 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.234 5.552 1.927 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.430 5.016 2.040 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.757 4.003 0.182 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.658 4.906 -0.322 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.869 6.391 -0.613 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.772 4.923 -1.566 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.298 5.633 -2.621 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.495 6.961 -1.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.307 7.723 -3.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.477 7.999 -2.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.668 6.713 -3.507 1.00 0.00 H new ATOM 343 N LYS A 34 2.005 8.108 1.502 1.00 0.00 N ATOM 344 CA LYS A 34 3.113 8.928 1.029 1.00 0.00 C ATOM 345 C LYS A 34 4.120 8.056 0.278 1.00 0.00 C ATOM 346 O LYS A 34 4.259 8.185 -0.936 1.00 0.00 O ATOM 347 CB LYS A 34 3.791 9.642 2.207 1.00 0.00 C ATOM 348 CG LYS A 34 2.883 10.685 2.868 1.00 0.00 C ATOM 349 CD LYS A 34 3.669 11.401 3.972 1.00 0.00 C ATOM 350 CE LYS A 34 2.812 12.471 4.655 1.00 0.00 C ATOM 351 NZ LYS A 34 3.571 13.172 5.705 1.00 0.00 N ATOM 0 H LYS A 34 2.240 7.560 2.330 1.00 0.00 H new ATOM 0 HA LYS A 34 2.727 9.686 0.347 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.090 8.903 2.951 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.701 10.129 1.857 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.534 11.404 2.127 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.999 10.204 3.286 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.007 10.675 4.711 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.561 11.862 3.547 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.464 13.190 3.913 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.927 12.008 5.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.965 13.891 6.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.882 12.488 6.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.402 13.633 5.283 1.00 0.00 H new ATOM 365 N GLY A 35 4.824 7.180 1.008 1.00 0.00 N ATOM 366 CA GLY A 35 5.898 6.348 0.488 1.00 0.00 C ATOM 367 C GLY A 35 5.427 4.940 0.139 1.00 0.00 C ATOM 368 O GLY A 35 4.262 4.735 -0.198 1.00 0.00 O ATOM 0 H GLY A 35 4.651 7.033 2.002 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.320 6.818 -0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.697 6.288 1.227 1.00 0.00 H new ATOM 372 N CYS A 36 6.349 3.973 0.219 1.00 0.00 N ATOM 373 CA CYS A 36 6.083 2.554 0.024 1.00 0.00 C ATOM 374 C CYS A 36 4.932 2.093 0.913 1.00 0.00 C ATOM 375 O CYS A 36 4.921 2.405 2.101 1.00 0.00 O ATOM 376 CB CYS A 36 7.346 1.768 0.367 1.00 0.00 C ATOM 377 SG CYS A 36 7.132 0.000 0.569 1.00 0.00 S ATOM 0 H CYS A 36 7.328 4.169 0.428 1.00 0.00 H new ATOM 0 HA CYS A 36 5.801 2.381 -1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.082 1.939 -0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.764 2.172 1.289 1.00 0.00 H new ATOM 0 HG CYS A 36 8.206 -0.615 0.172 1.00 0.00 H new ATOM 382 N TRP A 37 3.977 1.343 0.350 1.00 0.00 N ATOM 383 CA TRP A 37 2.784 0.938 1.060 1.00 0.00 C ATOM 384 C TRP A 37 3.115 0.000 2.224 1.00 0.00 C ATOM 385 O TRP A 37 2.742 0.287 3.360 1.00 0.00 O ATOM 386 CB TRP A 37 1.801 0.300 0.062 1.00 0.00 C ATOM 387 CG TRP A 37 0.542 1.039 -0.252 1.00 0.00 C ATOM 388 CD1 TRP A 37 -0.126 1.837 0.598 1.00 0.00 C ATOM 389 CD2 TRP A 37 -0.185 1.122 -1.513 1.00 0.00 C ATOM 390 NE1 TRP A 37 -1.173 2.458 -0.036 1.00 0.00 N ATOM 391 CE2 TRP A 37 -1.231 2.081 -1.365 1.00 0.00 C ATOM 392 CE3 TRP A 37 -0.016 0.547 -2.790 1.00 0.00 C ATOM 393 CZ2 TRP A 37 -2.034 2.481 -2.442 1.00 0.00 C ATOM 394 CZ3 TRP A 37 -0.833 0.922 -3.870 1.00 0.00 C ATOM 395 CH2 TRP A 37 -1.826 1.902 -3.707 1.00 0.00 C ATOM 0 H TRP A 37 4.021 1.006 -0.612 1.00 0.00 H new ATOM 0 HA TRP A 37 2.312 1.814 1.505 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.335 0.137 -0.874 1.00 0.00 H new ATOM 0 HB3 TRP A 37 1.525 -0.682 0.447 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.127 1.972 1.639 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -1.819 3.108 0.412 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.755 -0.194 -2.940 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -2.804 3.225 -2.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.696 0.453 -4.833 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -2.427 2.210 -4.550 1.00 0.00 H new ATOM 406 N LYS A 38 3.805 -1.115 1.950 1.00 0.00 N ATOM 407 CA LYS A 38 4.079 -2.129 2.958 1.00 0.00 C ATOM 408 C LYS A 38 5.216 -1.697 3.881 1.00 0.00 C ATOM 409 O LYS A 38 4.981 -1.421 5.057 1.00 0.00 O ATOM 410 CB LYS A 38 4.333 -3.491 2.297 1.00 0.00 C ATOM 411 CG LYS A 38 4.492 -4.596 3.353 1.00 0.00 C ATOM 412 CD LYS A 38 4.274 -5.985 2.736 1.00 0.00 C ATOM 413 CE LYS A 38 4.257 -7.090 3.802 1.00 0.00 C ATOM 414 NZ LYS A 38 5.565 -7.230 4.464 1.00 0.00 N ATOM 0 H LYS A 38 4.184 -1.332 1.028 1.00 0.00 H new ATOM 0 HA LYS A 38 3.198 -2.241 3.590 1.00 0.00 H new ATOM 0 HB2 LYS A 38 3.505 -3.736 1.631 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.232 -3.439 1.682 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.488 -4.542 3.793 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.778 -4.437 4.161 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.332 -5.995 2.188 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.065 -6.189 2.014 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.494 -6.864 4.547 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.980 -8.037 3.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.524 -8.008 5.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.294 -7.436 3.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.802 -6.345 4.955 1.00 0.00 H new ATOM 428 N CYS A 39 6.447 -1.662 3.358 1.00 0.00 N ATOM 429 CA CYS A 39 7.624 -1.371 4.178 1.00 0.00 C ATOM 430 C CYS A 39 7.611 0.050 4.765 1.00 0.00 C ATOM 431 O CYS A 39 8.179 0.252 5.835 1.00 0.00 O ATOM 432 CB CYS A 39 8.942 -1.723 3.466 1.00 0.00 C ATOM 433 SG CYS A 39 9.916 -0.365 2.760 1.00 0.00 S ATOM 0 H CYS A 39 6.652 -1.831 2.373 1.00 0.00 H new ATOM 0 HA CYS A 39 7.565 -2.038 5.038 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.575 -2.253 4.178 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.711 -2.422 2.662 1.00 0.00 H new ATOM 0 HG CYS A 39 9.246 0.194 1.796 1.00 0.00 H new ATOM 438 N GLY A 40 6.984 1.027 4.086 1.00 0.00 N ATOM 439 CA GLY A 40 6.808 2.379 4.608 1.00 0.00 C ATOM 440 C GLY A 40 7.728 3.412 3.962 1.00 0.00 C ATOM 441 O GLY A 40 7.293 4.527 3.678 1.00 0.00 O ATOM 0 H GLY A 40 6.586 0.893 3.156 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.772 2.684 4.459 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.986 2.370 5.683 1.00 0.00 H new ATOM 445 N LYS A 41 8.996 3.048 3.742 1.00 0.00 N ATOM 446 CA LYS A 41 10.025 3.959 3.245 1.00 0.00 C ATOM 447 C LYS A 41 9.643 4.626 1.920 1.00 0.00 C ATOM 448 O LYS A 41 9.273 3.958 0.958 1.00 0.00 O ATOM 449 CB LYS A 41 11.361 3.234 3.086 1.00 0.00 C ATOM 450 CG LYS A 41 11.947 2.745 4.413 1.00 0.00 C ATOM 451 CD LYS A 41 13.303 2.075 4.158 1.00 0.00 C ATOM 452 CE LYS A 41 13.925 1.500 5.435 1.00 0.00 C ATOM 453 NZ LYS A 41 14.249 2.545 6.422 1.00 0.00 N ATOM 0 H LYS A 41 9.337 2.101 3.907 1.00 0.00 H new ATOM 0 HA LYS A 41 10.119 4.746 3.993 1.00 0.00 H new ATOM 0 HB2 LYS A 41 11.227 2.382 2.420 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.075 3.904 2.606 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.067 3.582 5.100 1.00 0.00 H new ATOM 0 HG3 LYS A 41 11.264 2.039 4.886 1.00 0.00 H new ATOM 0 HD2 LYS A 41 13.178 1.276 3.428 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.987 2.802 3.721 1.00 0.00 H new ATOM 0 HE2 LYS A 41 13.235 0.784 5.881 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.832 0.952 5.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.713 2.112 7.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 14.888 3.243 5.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 13.374 3.018 6.726 1.00 0.00 H new ATOM 467 N GLU A 42 9.773 5.954 1.882 1.00 0.00 N ATOM 468 CA GLU A 42 9.476 6.778 0.718 1.00 0.00 C ATOM 469 C GLU A 42 10.644 6.852 -0.263 1.00 0.00 C ATOM 470 O GLU A 42 11.679 6.211 -0.078 1.00 0.00 O ATOM 471 CB GLU A 42 8.920 8.165 1.112 1.00 0.00 C ATOM 472 CG GLU A 42 8.758 8.408 2.619 1.00 0.00 C ATOM 473 CD GLU A 42 8.054 9.734 2.888 1.00 0.00 C ATOM 474 OE1 GLU A 42 8.686 10.778 2.620 1.00 0.00 O ATOM 475 OE2 GLU A 42 6.894 9.684 3.353 1.00 0.00 O ATOM 0 H GLU A 42 10.097 6.496 2.683 1.00 0.00 H new ATOM 0 HA GLU A 42 8.674 6.277 0.176 1.00 0.00 H new ATOM 0 HB2 GLU A 42 9.582 8.931 0.707 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.949 8.297 0.634 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.187 7.593 3.063 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.737 8.409 3.098 1.00 0.00 H new ATOM 482 N GLY A 43 10.430 7.614 -1.340 1.00 0.00 N ATOM 483 CA GLY A 43 11.361 7.735 -2.452 1.00 0.00 C ATOM 484 C GLY A 43 11.248 6.557 -3.428 1.00 0.00 C ATOM 485 O GLY A 43 11.964 6.529 -4.427 1.00 0.00 O ATOM 0 H GLY A 43 9.585 8.173 -1.460 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.170 8.667 -2.985 1.00 0.00 H new ATOM 0 HA3 GLY A 43 12.379 7.791 -2.068 1.00 0.00 H new ATOM 489 N HIS A 44 10.361 5.591 -3.147 1.00 0.00 N ATOM 490 CA HIS A 44 10.135 4.400 -3.949 1.00 0.00 C ATOM 491 C HIS A 44 8.817 3.752 -3.504 1.00 0.00 C ATOM 492 O HIS A 44 8.323 4.054 -2.416 1.00 0.00 O ATOM 493 CB HIS A 44 11.315 3.433 -3.789 1.00 0.00 C ATOM 494 CG HIS A 44 11.442 2.877 -2.394 1.00 0.00 C ATOM 495 ND1 HIS A 44 12.194 3.467 -1.391 1.00 0.00 N ATOM 496 CD2 HIS A 44 10.897 1.759 -1.822 1.00 0.00 C ATOM 497 CE1 HIS A 44 12.087 2.681 -0.303 1.00 0.00 C ATOM 498 NE2 HIS A 44 11.269 1.641 -0.485 1.00 0.00 N ATOM 0 H HIS A 44 9.763 5.628 -2.321 1.00 0.00 H new ATOM 0 HA HIS A 44 10.061 4.660 -5.005 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.199 2.609 -4.493 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.238 3.949 -4.053 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.260 1.058 -2.341 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.609 2.872 0.623 1.00 0.00 H new ATOM 0 HE2 HIS A 44 10.985 0.932 0.191 1.00 0.00 H new ATOM 506 N GLN A 45 8.253 2.869 -4.336 1.00 0.00 N ATOM 507 CA GLN A 45 6.968 2.221 -4.079 1.00 0.00 C ATOM 508 C GLN A 45 7.177 0.801 -3.555 1.00 0.00 C ATOM 509 O GLN A 45 8.259 0.250 -3.688 1.00 0.00 O ATOM 510 CB GLN A 45 6.124 2.222 -5.360 1.00 0.00 C ATOM 511 CG GLN A 45 5.915 3.661 -5.846 1.00 0.00 C ATOM 512 CD GLN A 45 4.846 3.779 -6.927 1.00 0.00 C ATOM 513 OE1 GLN A 45 4.476 2.801 -7.570 1.00 0.00 O ATOM 514 NE2 GLN A 45 4.346 4.998 -7.126 1.00 0.00 N ATOM 0 H GLN A 45 8.683 2.583 -5.216 1.00 0.00 H new ATOM 0 HA GLN A 45 6.433 2.779 -3.311 1.00 0.00 H new ATOM 0 HB2 GLN A 45 6.621 1.636 -6.134 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.160 1.749 -5.171 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.637 4.287 -4.998 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.858 4.048 -6.232 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.682 5.784 -6.569 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.628 5.145 -7.835 1.00 0.00 H new ATOM 523 N MET A 46 6.135 0.207 -2.964 1.00 0.00 N ATOM 524 CA MET A 46 6.100 -1.171 -2.480 1.00 0.00 C ATOM 525 C MET A 46 6.569 -2.142 -3.559 1.00 0.00 C ATOM 526 O MET A 46 7.387 -3.016 -3.282 1.00 0.00 O ATOM 527 CB MET A 46 4.695 -1.440 -1.938 1.00 0.00 C ATOM 528 CG MET A 46 4.500 -2.813 -1.290 1.00 0.00 C ATOM 529 SD MET A 46 2.764 -3.228 -0.959 1.00 0.00 S ATOM 530 CE MET A 46 2.104 -3.355 -2.642 1.00 0.00 C ATOM 0 H MET A 46 5.255 0.698 -2.804 1.00 0.00 H new ATOM 0 HA MET A 46 6.802 -1.328 -1.661 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.452 -0.672 -1.204 1.00 0.00 H new ATOM 0 HB3 MET A 46 3.981 -1.337 -2.755 1.00 0.00 H new ATOM 0 HG2 MET A 46 4.928 -3.575 -1.941 1.00 0.00 H new ATOM 0 HG3 MET A 46 5.056 -2.844 -0.353 1.00 0.00 H new ATOM 0 HE1 MET A 46 1.181 -3.934 -2.628 1.00 0.00 H new ATOM 0 HE2 MET A 46 1.900 -2.357 -3.029 1.00 0.00 H new ATOM 0 HE3 MET A 46 2.833 -3.851 -3.282 1.00 0.00 H new ATOM 540 N LYS A 47 6.074 -1.952 -4.783 1.00 0.00 N ATOM 541 CA LYS A 47 6.452 -2.648 -5.979 1.00 0.00 C ATOM 542 C LYS A 47 7.976 -2.673 -6.129 1.00 0.00 C ATOM 543 O LYS A 47 8.603 -3.727 -6.050 1.00 0.00 O ATOM 544 CB LYS A 47 5.795 -1.819 -7.081 1.00 0.00 C ATOM 545 CG LYS A 47 4.265 -1.942 -7.022 1.00 0.00 C ATOM 546 CD LYS A 47 3.619 -1.837 -8.410 1.00 0.00 C ATOM 547 CE LYS A 47 3.740 -0.431 -9.009 1.00 0.00 C ATOM 548 NZ LYS A 47 2.932 0.553 -8.268 1.00 0.00 N ATOM 0 H LYS A 47 5.349 -1.256 -4.959 1.00 0.00 H new ATOM 0 HA LYS A 47 6.141 -3.693 -5.994 1.00 0.00 H new ATOM 0 HB2 LYS A 47 6.084 -0.773 -6.976 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.153 -2.152 -8.055 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.997 -2.897 -6.570 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.864 -1.160 -6.377 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.089 -2.556 -9.081 1.00 0.00 H new ATOM 0 HD3 LYS A 47 2.566 -2.109 -8.339 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.785 -0.122 -9.002 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.421 -0.452 -10.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.219 0.966 -8.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.456 0.082 -7.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.550 1.307 -7.905 1.00 0.00 H new ATOM 562 N ASP A 48 8.543 -1.481 -6.327 1.00 0.00 N ATOM 563 CA ASP A 48 9.964 -1.197 -6.463 1.00 0.00 C ATOM 564 C ASP A 48 10.799 -1.824 -5.341 1.00 0.00 C ATOM 565 O ASP A 48 11.821 -2.458 -5.596 1.00 0.00 O ATOM 566 CB ASP A 48 10.172 0.328 -6.427 1.00 0.00 C ATOM 567 CG ASP A 48 9.291 1.130 -7.381 1.00 0.00 C ATOM 568 OD1 ASP A 48 8.870 0.562 -8.411 1.00 0.00 O ATOM 569 OD2 ASP A 48 9.043 2.309 -7.044 1.00 0.00 O ATOM 0 H ASP A 48 7.979 -0.635 -6.401 1.00 0.00 H new ATOM 0 HA ASP A 48 10.294 -1.627 -7.408 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.992 0.679 -5.411 1.00 0.00 H new ATOM 0 HB3 ASP A 48 11.216 0.541 -6.657 1.00 0.00 H new ATOM 574 N CYS A 49 10.361 -1.609 -4.096 1.00 0.00 N ATOM 575 CA CYS A 49 11.052 -2.000 -2.881 1.00 0.00 C ATOM 576 C CYS A 49 11.268 -3.500 -2.756 1.00 0.00 C ATOM 577 O CYS A 49 10.400 -4.297 -3.100 1.00 0.00 O ATOM 578 CB CYS A 49 10.351 -1.430 -1.643 1.00 0.00 C ATOM 579 SG CYS A 49 9.701 -2.452 -0.313 1.00 0.00 S ATOM 0 H CYS A 49 9.476 -1.137 -3.909 1.00 0.00 H new ATOM 0 HA CYS A 49 12.049 -1.565 -2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.056 -0.738 -1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.515 -0.835 -2.010 1.00 0.00 H new ATOM 0 HG CYS A 49 9.744 -1.789 0.804 1.00 0.00 H new ATOM 584 N THR A 50 12.440 -3.847 -2.223 1.00 0.00 N ATOM 585 CA THR A 50 12.854 -5.203 -1.889 1.00 0.00 C ATOM 586 C THR A 50 13.282 -5.256 -0.412 1.00 0.00 C ATOM 587 O THR A 50 14.067 -6.112 -0.013 1.00 0.00 O ATOM 588 CB THR A 50 13.931 -5.668 -2.884 1.00 0.00 C ATOM 589 OG1 THR A 50 14.188 -7.048 -2.724 1.00 0.00 O ATOM 590 CG2 THR A 50 15.240 -4.876 -2.769 1.00 0.00 C ATOM 0 H THR A 50 13.157 -3.156 -2.004 1.00 0.00 H new ATOM 0 HA THR A 50 12.029 -5.909 -1.989 1.00 0.00 H new ATOM 0 HB THR A 50 13.531 -5.479 -3.880 1.00 0.00 H new ATOM 0 HG1 THR A 50 14.279 -7.255 -1.771 1.00 0.00 H new ATOM 0 HG21 THR A 50 15.958 -5.253 -3.497 1.00 0.00 H new ATOM 0 HG22 THR A 50 15.045 -3.821 -2.963 1.00 0.00 H new ATOM 0 HG23 THR A 50 15.648 -4.991 -1.765 1.00 0.00 H new ATOM 598 N GLU A 51 12.742 -4.337 0.402 1.00 0.00 N ATOM 599 CA GLU A 51 13.002 -4.220 1.826 1.00 0.00 C ATOM 600 C GLU A 51 12.369 -5.407 2.557 1.00 0.00 C ATOM 601 O GLU A 51 13.052 -6.375 2.879 1.00 0.00 O ATOM 602 CB GLU A 51 12.432 -2.883 2.327 1.00 0.00 C ATOM 603 CG GLU A 51 13.198 -1.652 1.820 1.00 0.00 C ATOM 604 CD GLU A 51 14.594 -1.571 2.424 1.00 0.00 C ATOM 605 OE1 GLU A 51 14.671 -1.189 3.612 1.00 0.00 O ATOM 606 OE2 GLU A 51 15.552 -1.883 1.686 1.00 0.00 O ATOM 0 H GLU A 51 12.088 -3.632 0.063 1.00 0.00 H new ATOM 0 HA GLU A 51 14.074 -4.235 2.023 1.00 0.00 H new ATOM 0 HB2 GLU A 51 11.390 -2.804 2.016 1.00 0.00 H new ATOM 0 HB3 GLU A 51 12.441 -2.881 3.417 1.00 0.00 H new ATOM 0 HG2 GLU A 51 13.273 -1.692 0.733 1.00 0.00 H new ATOM 0 HG3 GLU A 51 12.641 -0.749 2.068 1.00 0.00 H new