USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 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 4 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 130:sc= 0 USER MOD Single : A 10 THR OG1 : rot 158:sc= 0.085 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -1.73! C(o=-1.7!,f=-5.3!) USER MOD Single : A 26 LYS NZ :NH3+ -163:sc= 1.39 (180deg=1.14) USER MOD Single : A 31 THR OG1 : rot 86:sc= 0.952 USER MOD Single : A 32 LYS NZ :NH3+ 128:sc= 1.14 (180deg=-1.77!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 2 -2.496 -8.933 -6.441 1.00 23.14 N ATOM 21 CA CYS A 2 -1.560 -7.870 -6.013 1.00 74.30 C ATOM 22 C CYS A 2 -2.300 -6.517 -5.789 1.00 30.53 C ATOM 23 O CYS A 2 -2.752 -5.876 -6.747 1.00 32.43 O ATOM 24 CB CYS A 2 -0.379 -7.719 -7.010 1.00 44.53 C ATOM 25 SG CYS A 2 0.387 -9.297 -7.550 1.00 11.23 S ATOM 0 HA CYS A 2 -1.138 -8.171 -5.054 1.00 74.30 H new ATOM 0 HB2 CYS A 2 -0.733 -7.184 -7.891 1.00 44.53 H new ATOM 0 HB3 CYS A 2 0.389 -7.099 -6.548 1.00 44.53 H new ATOM 30 N TYR A 3 -2.404 -6.089 -4.516 1.00 32.31 N ATOM 31 CA TYR A 3 -3.203 -4.918 -4.111 1.00 24.21 C ATOM 32 C TYR A 3 -2.623 -3.609 -4.692 1.00 25.51 C ATOM 33 O TYR A 3 -1.502 -3.224 -4.359 1.00 25.41 O ATOM 34 CB TYR A 3 -3.275 -4.816 -2.566 1.00 24.35 C ATOM 35 CG TYR A 3 -4.328 -3.818 -2.036 1.00 24.11 C ATOM 36 CD1 TYR A 3 -5.687 -3.996 -2.310 1.00 4.03 C ATOM 37 CD2 TYR A 3 -3.967 -2.708 -1.265 1.00 10.15 C ATOM 38 CE1 TYR A 3 -6.634 -3.107 -1.842 1.00 22.14 C ATOM 39 CE2 TYR A 3 -4.911 -1.817 -0.799 1.00 21.55 C ATOM 40 CZ TYR A 3 -6.243 -2.019 -1.090 1.00 61.05 C ATOM 41 OH TYR A 3 -7.186 -1.122 -0.625 1.00 64.42 O ATOM 0 H TYR A 3 -1.933 -6.549 -3.736 1.00 32.31 H new ATOM 0 HA TYR A 3 -4.208 -5.055 -4.510 1.00 24.21 H new ATOM 0 HB2 TYR A 3 -3.493 -5.804 -2.160 1.00 24.35 H new ATOM 0 HB3 TYR A 3 -2.295 -4.525 -2.188 1.00 24.35 H new ATOM 0 HD1 TYR A 3 -6.002 -4.845 -2.899 1.00 4.03 H new ATOM 0 HD2 TYR A 3 -2.926 -2.545 -1.029 1.00 10.15 H new ATOM 0 HE1 TYR A 3 -7.679 -3.263 -2.064 1.00 22.14 H new ATOM 0 HE2 TYR A 3 -4.608 -0.965 -0.209 1.00 21.55 H new ATOM 0 HH TYR A 3 -6.741 -0.416 -0.112 1.00 64.42 H new ATOM 51 N THR A 4 -3.399 -2.947 -5.559 1.00 63.32 N ATOM 52 CA THR A 4 -3.026 -1.668 -6.183 1.00 25.33 C ATOM 53 C THR A 4 -3.664 -0.503 -5.394 1.00 65.12 C ATOM 54 O THR A 4 -4.843 -0.582 -5.026 1.00 4.24 O ATOM 55 CB THR A 4 -3.501 -1.630 -7.677 1.00 43.35 C ATOM 56 OG1 THR A 4 -3.116 -2.860 -8.328 1.00 54.34 O ATOM 57 CG2 THR A 4 -2.897 -0.428 -8.440 1.00 61.34 C ATOM 0 H THR A 4 -4.315 -3.287 -5.852 1.00 63.32 H new ATOM 0 HA THR A 4 -1.941 -1.566 -6.163 1.00 25.33 H new ATOM 0 HB THR A 4 -4.585 -1.518 -7.687 1.00 43.35 H new ATOM 0 HG1 THR A 4 -3.412 -2.842 -9.262 1.00 54.34 H new ATOM 0 HG21 THR A 4 -3.250 -0.437 -9.471 1.00 61.34 H new ATOM 0 HG22 THR A 4 -3.205 0.500 -7.959 1.00 61.34 H new ATOM 0 HG23 THR A 4 -1.809 -0.499 -8.428 1.00 61.34 H new ATOM 65 N PHE A 5 -2.877 0.554 -5.112 1.00 41.11 N ATOM 66 CA PHE A 5 -3.343 1.743 -4.366 1.00 54.12 C ATOM 67 C PHE A 5 -2.482 2.957 -4.735 1.00 35.42 C ATOM 68 O PHE A 5 -1.263 2.862 -4.787 1.00 34.14 O ATOM 69 CB PHE A 5 -3.313 1.468 -2.825 1.00 74.12 C ATOM 70 CG PHE A 5 -2.013 0.844 -2.289 1.00 75.43 C ATOM 71 CD1 PHE A 5 -1.798 -0.525 -2.393 1.00 41.41 C ATOM 72 CD2 PHE A 5 -1.022 1.608 -1.670 1.00 64.22 C ATOM 73 CE1 PHE A 5 -0.664 -1.120 -1.909 1.00 55.33 C ATOM 74 CE2 PHE A 5 0.125 1.011 -1.172 1.00 24.43 C ATOM 75 CZ PHE A 5 0.302 -0.360 -1.294 1.00 63.01 C ATOM 0 H PHE A 5 -1.899 0.609 -5.395 1.00 41.11 H new ATOM 0 HA PHE A 5 -4.375 1.959 -4.642 1.00 54.12 H new ATOM 0 HB2 PHE A 5 -3.486 2.409 -2.302 1.00 74.12 H new ATOM 0 HB3 PHE A 5 -4.143 0.807 -2.575 1.00 74.12 H new ATOM 0 HD1 PHE A 5 -2.548 -1.138 -2.870 1.00 41.41 H new ATOM 0 HD2 PHE A 5 -1.151 2.676 -1.578 1.00 64.22 H new ATOM 0 HE1 PHE A 5 -0.528 -2.187 -2.010 1.00 55.33 H new ATOM 0 HE2 PHE A 5 0.881 1.612 -0.689 1.00 24.43 H new ATOM 0 HZ PHE A 5 1.195 -0.828 -0.907 1.00 63.01 H new ATOM 85 N ARG A 6 -3.132 4.109 -4.936 1.00 13.45 N ATOM 86 CA ARG A 6 -2.494 5.347 -5.421 1.00 51.20 C ATOM 87 C ARG A 6 -2.483 6.395 -4.320 1.00 22.22 C ATOM 88 O ARG A 6 -3.535 6.709 -3.765 1.00 44.44 O ATOM 89 CB ARG A 6 -3.258 5.871 -6.680 1.00 53.44 C ATOM 90 CG ARG A 6 -2.799 7.252 -7.251 1.00 23.41 C ATOM 91 CD ARG A 6 -3.623 8.456 -6.720 1.00 71.54 C ATOM 92 NE ARG A 6 -3.324 9.696 -7.439 1.00 2.04 N ATOM 93 CZ ARG A 6 -4.054 10.817 -7.385 1.00 5.24 C ATOM 94 NH1 ARG A 6 -5.158 10.902 -6.636 1.00 51.02 N ATOM 95 NH2 ARG A 6 -3.687 11.860 -8.104 1.00 53.32 N ATOM 0 H ARG A 6 -4.132 4.213 -4.765 1.00 13.45 H new ATOM 0 HA ARG A 6 -1.462 5.138 -5.701 1.00 51.20 H new ATOM 0 HB2 ARG A 6 -3.163 5.127 -7.471 1.00 53.44 H new ATOM 0 HB3 ARG A 6 -4.317 5.940 -6.432 1.00 53.44 H new ATOM 0 HG2 ARG A 6 -1.749 7.406 -7.004 1.00 23.41 H new ATOM 0 HG3 ARG A 6 -2.870 7.227 -8.338 1.00 23.41 H new ATOM 0 HD2 ARG A 6 -4.686 8.234 -6.811 1.00 71.54 H new ATOM 0 HD3 ARG A 6 -3.416 8.595 -5.659 1.00 71.54 H new ATOM 0 HE ARG A 6 -2.492 9.707 -8.029 1.00 2.04 H new ATOM 0 HH11 ARG A 6 -5.464 10.099 -6.086 1.00 51.02 H new ATOM 0 HH12 ARG A 6 -5.694 11.769 -6.615 1.00 51.02 H new ATOM 0 HH21 ARG A 6 -2.856 11.807 -8.692 1.00 53.32 H new ATOM 0 HH22 ARG A 6 -4.235 12.720 -8.072 1.00 53.32 H new ATOM 109 N SER A 7 -1.300 6.945 -4.020 1.00 21.31 N ATOM 110 CA SER A 7 -1.158 8.090 -3.106 1.00 74.42 C ATOM 111 C SER A 7 -0.960 9.371 -3.936 1.00 70.15 C ATOM 112 O SER A 7 -0.068 9.443 -4.792 1.00 70.15 O ATOM 113 CB SER A 7 0.005 7.868 -2.110 1.00 32.34 C ATOM 114 OG SER A 7 0.112 8.938 -1.171 1.00 4.52 O ATOM 0 H SER A 7 -0.415 6.611 -4.402 1.00 21.31 H new ATOM 0 HA SER A 7 -2.064 8.193 -2.509 1.00 74.42 H new ATOM 0 HB2 SER A 7 -0.148 6.930 -1.576 1.00 32.34 H new ATOM 0 HB3 SER A 7 0.941 7.773 -2.660 1.00 32.34 H new ATOM 0 HG SER A 7 0.158 8.573 -0.263 1.00 4.52 H new ATOM 120 N GLU A 8 -1.830 10.364 -3.683 1.00 63.24 N ATOM 121 CA GLU A 8 -1.868 11.641 -4.415 1.00 0.24 C ATOM 122 C GLU A 8 -0.681 12.542 -4.040 1.00 51.44 C ATOM 123 O GLU A 8 -0.165 13.284 -4.880 1.00 41.32 O ATOM 124 CB GLU A 8 -3.214 12.353 -4.122 1.00 54.04 C ATOM 125 CG GLU A 8 -3.444 13.651 -4.923 1.00 75.25 C ATOM 126 CD GLU A 8 -4.832 14.244 -4.676 1.00 60.44 C ATOM 127 OE1 GLU A 8 -4.988 15.032 -3.713 1.00 60.33 O ATOM 128 OE2 GLU A 8 -5.778 13.914 -5.426 1.00 20.12 O ATOM 0 H GLU A 8 -2.538 10.300 -2.952 1.00 63.24 H new ATOM 0 HA GLU A 8 -1.788 11.436 -5.483 1.00 0.24 H new ATOM 0 HB2 GLU A 8 -4.029 11.661 -4.335 1.00 54.04 H new ATOM 0 HB3 GLU A 8 -3.263 12.585 -3.058 1.00 54.04 H new ATOM 0 HG2 GLU A 8 -2.684 14.383 -4.651 1.00 75.25 H new ATOM 0 HG3 GLU A 8 -3.322 13.446 -5.987 1.00 75.25 H new ATOM 135 N CYS A 9 -0.215 12.404 -2.789 1.00 43.01 N ATOM 136 CA CYS A 9 0.868 13.233 -2.218 1.00 14.42 C ATOM 137 C CYS A 9 2.235 12.968 -2.885 1.00 40.54 C ATOM 138 O CYS A 9 3.188 13.718 -2.687 1.00 42.22 O ATOM 139 CB CYS A 9 0.967 12.950 -0.711 1.00 1.54 C ATOM 140 SG CYS A 9 -0.629 12.979 0.160 1.00 15.43 S ATOM 0 H CYS A 9 -0.579 11.710 -2.137 1.00 43.01 H new ATOM 0 HA CYS A 9 0.620 14.278 -2.403 1.00 14.42 H new ATOM 0 HB2 CYS A 9 1.430 11.974 -0.566 1.00 1.54 H new ATOM 0 HB3 CYS A 9 1.629 13.687 -0.257 1.00 1.54 H new ATOM 145 N THR A 10 2.314 11.886 -3.666 1.00 43.11 N ATOM 146 CA THR A 10 3.528 11.467 -4.369 1.00 34.23 C ATOM 147 C THR A 10 3.237 11.318 -5.864 1.00 61.42 C ATOM 148 O THR A 10 4.178 11.267 -6.662 1.00 63.04 O ATOM 149 CB THR A 10 4.067 10.122 -3.784 1.00 22.32 C ATOM 150 OG1 THR A 10 5.281 9.720 -4.437 1.00 2.35 O ATOM 151 CG2 THR A 10 3.045 8.995 -3.913 1.00 3.02 C ATOM 0 H THR A 10 1.521 11.266 -3.829 1.00 43.11 H new ATOM 0 HA THR A 10 4.294 12.230 -4.230 1.00 34.23 H new ATOM 0 HB THR A 10 4.262 10.304 -2.727 1.00 22.32 H new ATOM 0 HG1 THR A 10 5.781 9.112 -3.853 1.00 2.35 H new ATOM 0 HG21 THR A 10 3.460 8.078 -3.494 1.00 3.02 H new ATOM 0 HG22 THR A 10 2.138 9.263 -3.372 1.00 3.02 H new ATOM 0 HG23 THR A 10 2.807 8.838 -4.965 1.00 3.02 H new ATOM 159 N ASN A 11 1.917 11.179 -6.210 1.00 0.23 N ATOM 160 CA ASN A 11 1.416 11.000 -7.601 1.00 73.11 C ATOM 161 C ASN A 11 1.648 9.550 -8.117 1.00 43.24 C ATOM 162 O ASN A 11 0.995 9.108 -9.072 1.00 71.42 O ATOM 163 CB ASN A 11 2.032 12.078 -8.548 1.00 63.24 C ATOM 164 CG ASN A 11 1.627 11.996 -10.028 1.00 3.41 C ATOM 165 OD1 ASN A 11 0.497 11.647 -10.374 1.00 43.12 O ATOM 166 ND2 ASN A 11 2.552 12.324 -10.915 1.00 22.54 N ATOM 0 H ASN A 11 1.168 11.189 -5.517 1.00 0.23 H new ATOM 0 HA ASN A 11 0.336 11.149 -7.596 1.00 73.11 H new ATOM 0 HB2 ASN A 11 1.755 13.063 -8.172 1.00 63.24 H new ATOM 0 HB3 ASN A 11 3.118 12.007 -8.486 1.00 63.24 H new ATOM 0 HD21 ASN A 11 2.337 12.291 -11.912 1.00 22.54 H new ATOM 0 HD22 ASN A 11 3.480 12.610 -10.602 1.00 22.54 H new ATOM 173 N LYS A 12 2.545 8.806 -7.452 1.00 42.25 N ATOM 174 CA LYS A 12 2.871 7.426 -7.807 1.00 4.44 C ATOM 175 C LYS A 12 1.842 6.466 -7.206 1.00 61.33 C ATOM 176 O LYS A 12 1.347 6.686 -6.089 1.00 10.54 O ATOM 177 CB LYS A 12 4.281 7.077 -7.263 1.00 34.35 C ATOM 178 CG LYS A 12 5.394 8.026 -7.753 1.00 62.21 C ATOM 179 CD LYS A 12 6.773 7.681 -7.147 1.00 62.24 C ATOM 180 CE LYS A 12 7.895 8.624 -7.627 1.00 25.33 C ATOM 181 NZ LYS A 12 9.202 8.346 -6.955 1.00 14.11 N ATOM 0 H LYS A 12 3.066 9.153 -6.647 1.00 42.25 H new ATOM 0 HA LYS A 12 2.856 7.325 -8.892 1.00 4.44 H new ATOM 0 HB2 LYS A 12 4.254 7.097 -6.174 1.00 34.35 H new ATOM 0 HB3 LYS A 12 4.531 6.058 -7.557 1.00 34.35 H new ATOM 0 HG2 LYS A 12 5.456 7.978 -8.840 1.00 62.21 H new ATOM 0 HG3 LYS A 12 5.133 9.052 -7.494 1.00 62.21 H new ATOM 0 HD2 LYS A 12 6.708 7.727 -6.060 1.00 62.24 H new ATOM 0 HD3 LYS A 12 7.032 6.655 -7.408 1.00 62.24 H new ATOM 0 HE2 LYS A 12 8.015 8.521 -8.705 1.00 25.33 H new ATOM 0 HE3 LYS A 12 7.604 9.657 -7.436 1.00 25.33 H new ATOM 0 HZ1 LYS A 12 9.923 9.006 -7.311 1.00 14.11 H new ATOM 0 HZ2 LYS A 12 9.097 8.470 -5.928 1.00 14.11 H new ATOM 0 HZ3 LYS A 12 9.496 7.369 -7.158 1.00 14.11 H new ATOM 195 N GLU A 13 1.540 5.404 -7.948 1.00 55.44 N ATOM 196 CA GLU A 13 0.730 4.285 -7.442 1.00 11.35 C ATOM 197 C GLU A 13 1.669 3.140 -7.035 1.00 61.24 C ATOM 198 O GLU A 13 2.786 3.015 -7.551 1.00 60.21 O ATOM 199 CB GLU A 13 -0.317 3.812 -8.487 1.00 33.42 C ATOM 200 CG GLU A 13 0.264 3.278 -9.810 1.00 40.24 C ATOM 201 CD GLU A 13 -0.824 2.741 -10.752 1.00 62.51 C ATOM 202 OE1 GLU A 13 -1.380 3.525 -11.547 1.00 74.42 O ATOM 203 OE2 GLU A 13 -1.141 1.538 -10.686 1.00 31.25 O ATOM 0 H GLU A 13 1.846 5.289 -8.914 1.00 55.44 H new ATOM 0 HA GLU A 13 0.165 4.620 -6.572 1.00 11.35 H new ATOM 0 HB2 GLU A 13 -0.927 3.030 -8.036 1.00 33.42 H new ATOM 0 HB3 GLU A 13 -0.982 4.645 -8.712 1.00 33.42 H new ATOM 0 HG2 GLU A 13 0.813 4.075 -10.311 1.00 40.24 H new ATOM 0 HG3 GLU A 13 0.979 2.484 -9.595 1.00 40.24 H new ATOM 210 N PHE A 14 1.214 2.336 -6.080 1.00 23.12 N ATOM 211 CA PHE A 14 1.989 1.241 -5.491 1.00 72.31 C ATOM 212 C PHE A 14 1.157 -0.032 -5.563 1.00 51.43 C ATOM 213 O PHE A 14 -0.031 -0.016 -5.241 1.00 41.24 O ATOM 214 CB PHE A 14 2.340 1.545 -4.007 1.00 64.43 C ATOM 215 CG PHE A 14 2.825 2.968 -3.772 1.00 11.33 C ATOM 216 CD1 PHE A 14 4.127 3.346 -4.098 1.00 61.52 C ATOM 217 CD2 PHE A 14 1.969 3.928 -3.230 1.00 2.44 C ATOM 218 CE1 PHE A 14 4.556 4.639 -3.887 1.00 33.23 C ATOM 219 CE2 PHE A 14 2.399 5.213 -3.019 1.00 54.33 C ATOM 220 CZ PHE A 14 3.691 5.570 -3.344 1.00 41.21 C ATOM 0 H PHE A 14 0.279 2.426 -5.684 1.00 23.12 H new ATOM 0 HA PHE A 14 2.921 1.124 -6.045 1.00 72.31 H new ATOM 0 HB2 PHE A 14 1.460 1.364 -3.390 1.00 64.43 H new ATOM 0 HB3 PHE A 14 3.110 0.849 -3.675 1.00 64.43 H new ATOM 0 HD1 PHE A 14 4.806 2.619 -4.520 1.00 61.52 H new ATOM 0 HD2 PHE A 14 0.956 3.656 -2.974 1.00 2.44 H new ATOM 0 HE1 PHE A 14 5.565 4.924 -4.145 1.00 33.23 H new ATOM 0 HE2 PHE A 14 1.726 5.945 -2.598 1.00 54.33 H new ATOM 0 HZ PHE A 14 4.028 6.582 -3.173 1.00 41.21 H new ATOM 230 N THR A 15 1.777 -1.122 -5.997 1.00 24.25 N ATOM 231 CA THR A 15 1.140 -2.435 -6.050 1.00 60.53 C ATOM 232 C THR A 15 1.968 -3.410 -5.215 1.00 33.23 C ATOM 233 O THR A 15 3.152 -3.637 -5.500 1.00 51.43 O ATOM 234 CB THR A 15 1.013 -2.923 -7.520 1.00 71.53 C ATOM 235 OG1 THR A 15 0.403 -1.889 -8.320 1.00 15.30 O ATOM 236 CG2 THR A 15 0.180 -4.204 -7.639 1.00 52.40 C ATOM 0 H THR A 15 2.743 -1.122 -6.325 1.00 24.25 H new ATOM 0 HA THR A 15 0.131 -2.375 -5.642 1.00 60.53 H new ATOM 0 HB THR A 15 2.019 -3.145 -7.877 1.00 71.53 H new ATOM 0 HG1 THR A 15 0.325 -2.196 -9.247 1.00 15.30 H new ATOM 0 HG21 THR A 15 0.121 -4.504 -8.685 1.00 52.40 H new ATOM 0 HG22 THR A 15 0.650 -4.999 -7.060 1.00 52.40 H new ATOM 0 HG23 THR A 15 -0.824 -4.022 -7.257 1.00 52.40 H new ATOM 244 N VAL A 16 1.363 -3.951 -4.160 1.00 14.30 N ATOM 245 CA VAL A 16 2.022 -4.895 -3.258 1.00 65.51 C ATOM 246 C VAL A 16 1.302 -6.239 -3.331 1.00 44.35 C ATOM 247 O VAL A 16 0.071 -6.293 -3.393 1.00 72.33 O ATOM 248 CB VAL A 16 2.067 -4.333 -1.798 1.00 34.51 C ATOM 249 CG1 VAL A 16 0.679 -4.308 -1.122 1.00 11.43 C ATOM 250 CG2 VAL A 16 3.114 -5.083 -0.944 1.00 75.20 C ATOM 0 H VAL A 16 0.397 -3.746 -3.905 1.00 14.30 H new ATOM 0 HA VAL A 16 3.057 -5.039 -3.569 1.00 65.51 H new ATOM 0 HB VAL A 16 2.381 -3.292 -1.870 1.00 34.51 H new ATOM 0 HG11 VAL A 16 0.773 -3.909 -0.112 1.00 11.43 H new ATOM 0 HG12 VAL A 16 0.004 -3.677 -1.700 1.00 11.43 H new ATOM 0 HG13 VAL A 16 0.278 -5.321 -1.076 1.00 11.43 H new ATOM 0 HG21 VAL A 16 3.123 -4.671 0.065 1.00 75.20 H new ATOM 0 HG22 VAL A 16 2.858 -6.142 -0.902 1.00 75.20 H new ATOM 0 HG23 VAL A 16 4.101 -4.966 -1.392 1.00 75.20 H new ATOM 260 N CYS A 17 2.063 -7.322 -3.336 1.00 24.24 N ATOM 261 CA CYS A 17 1.522 -8.649 -3.633 1.00 10.12 C ATOM 262 C CYS A 17 1.871 -9.607 -2.500 1.00 32.53 C ATOM 263 O CYS A 17 2.899 -10.279 -2.538 1.00 64.41 O ATOM 264 CB CYS A 17 2.050 -9.137 -5.007 1.00 72.40 C ATOM 265 SG CYS A 17 0.920 -10.282 -5.853 1.00 62.01 S ATOM 0 H CYS A 17 3.063 -7.313 -3.137 1.00 24.24 H new ATOM 0 HA CYS A 17 0.435 -8.607 -3.703 1.00 10.12 H new ATOM 0 HB2 CYS A 17 2.226 -8.273 -5.648 1.00 72.40 H new ATOM 0 HB3 CYS A 17 3.012 -9.628 -4.864 1.00 72.40 H new ATOM 270 N ARG A 18 1.033 -9.590 -1.453 1.00 64.35 N ATOM 271 CA ARG A 18 1.177 -10.480 -0.287 1.00 51.03 C ATOM 272 C ARG A 18 0.146 -11.629 -0.406 1.00 51.11 C ATOM 273 O ARG A 18 -0.947 -11.412 -0.954 1.00 74.11 O ATOM 274 CB ARG A 18 0.966 -9.681 1.029 1.00 30.30 C ATOM 275 CG ARG A 18 1.819 -8.396 1.185 1.00 72.43 C ATOM 276 CD ARG A 18 3.347 -8.641 1.277 1.00 72.42 C ATOM 277 NE ARG A 18 3.980 -8.895 -0.035 1.00 32.32 N ATOM 278 CZ ARG A 18 4.983 -8.168 -0.572 1.00 33.04 C ATOM 279 NH1 ARG A 18 5.517 -7.131 0.087 1.00 54.21 N ATOM 280 NH2 ARG A 18 5.435 -8.469 -1.782 1.00 11.42 N ATOM 0 H ARG A 18 0.235 -8.959 -1.389 1.00 64.35 H new ATOM 0 HA ARG A 18 2.182 -10.900 -0.263 1.00 51.03 H new ATOM 0 HB2 ARG A 18 -0.086 -9.406 1.100 1.00 30.30 H new ATOM 0 HB3 ARG A 18 1.180 -10.340 1.870 1.00 30.30 H new ATOM 0 HG2 ARG A 18 1.620 -7.739 0.338 1.00 72.43 H new ATOM 0 HG3 ARG A 18 1.495 -7.867 2.081 1.00 72.43 H new ATOM 0 HD2 ARG A 18 3.820 -7.774 1.739 1.00 72.42 H new ATOM 0 HD3 ARG A 18 3.532 -9.492 1.933 1.00 72.42 H new ATOM 0 HE ARG A 18 3.630 -9.684 -0.579 1.00 32.32 H new ATOM 0 HH11 ARG A 18 5.166 -6.879 1.011 1.00 54.21 H new ATOM 0 HH12 ARG A 18 6.274 -6.594 -0.335 1.00 54.21 H new ATOM 0 HH21 ARG A 18 5.025 -9.246 -2.301 1.00 11.42 H new ATOM 0 HH22 ARG A 18 6.192 -7.924 -2.194 1.00 11.42 H new ATOM 294 N PRO A 19 0.466 -12.868 0.093 1.00 32.54 N ATOM 295 CA PRO A 19 -0.453 -14.032 -0.003 1.00 20.33 C ATOM 296 C PRO A 19 -1.723 -13.883 0.861 1.00 62.45 C ATOM 297 O PRO A 19 -2.712 -14.583 0.633 1.00 73.04 O ATOM 298 CB PRO A 19 0.423 -15.226 0.459 1.00 2.15 C ATOM 299 CG PRO A 19 1.478 -14.616 1.334 1.00 2.12 C ATOM 300 CD PRO A 19 1.745 -13.233 0.769 1.00 53.12 C ATOM 0 HA PRO A 19 -0.847 -14.152 -1.012 1.00 20.33 H new ATOM 0 HB2 PRO A 19 -0.168 -15.961 1.006 1.00 2.15 H new ATOM 0 HB3 PRO A 19 0.866 -15.743 -0.392 1.00 2.15 H new ATOM 0 HG2 PRO A 19 1.140 -14.556 2.368 1.00 2.12 H new ATOM 0 HG3 PRO A 19 2.385 -15.220 1.330 1.00 2.12 H new ATOM 0 HD2 PRO A 19 1.998 -12.522 1.556 1.00 53.12 H new ATOM 0 HD3 PRO A 19 2.579 -13.242 0.067 1.00 53.12 H new ATOM 308 N ASN A 20 -1.689 -12.949 1.833 1.00 64.44 N ATOM 309 CA ASN A 20 -2.818 -12.686 2.752 1.00 72.41 C ATOM 310 C ASN A 20 -3.028 -11.158 2.933 1.00 53.24 C ATOM 311 O ASN A 20 -2.044 -10.390 2.956 1.00 33.20 O ATOM 312 CB ASN A 20 -2.584 -13.374 4.125 1.00 22.54 C ATOM 313 CG ASN A 20 -1.337 -12.879 4.876 1.00 31.34 C ATOM 314 OD1 ASN A 20 -0.295 -12.592 4.279 1.00 10.20 O ATOM 315 ND2 ASN A 20 -1.433 -12.770 6.190 1.00 25.52 N ATOM 0 H ASN A 20 -0.878 -12.355 2.004 1.00 64.44 H new ATOM 0 HA ASN A 20 -3.722 -13.108 2.312 1.00 72.41 H new ATOM 0 HB2 ASN A 20 -3.460 -13.213 4.753 1.00 22.54 H new ATOM 0 HB3 ASN A 20 -2.497 -14.449 3.969 1.00 22.54 H new ATOM 0 HD21 ASN A 20 -0.635 -12.442 6.734 1.00 25.52 H new ATOM 0 HD22 ASN A 20 -2.305 -13.013 6.660 1.00 25.52 H new ATOM 322 N PRO A 21 -4.319 -10.691 3.064 1.00 41.52 N ATOM 323 CA PRO A 21 -4.650 -9.259 3.247 1.00 53.45 C ATOM 324 C PRO A 21 -4.169 -8.689 4.591 1.00 1.03 C ATOM 325 O PRO A 21 -4.075 -7.472 4.724 1.00 63.52 O ATOM 326 CB PRO A 21 -6.196 -9.216 3.125 1.00 13.42 C ATOM 327 CG PRO A 21 -6.642 -10.589 3.512 1.00 42.24 C ATOM 328 CD PRO A 21 -5.556 -11.522 3.017 1.00 13.11 C ATOM 0 HA PRO A 21 -4.145 -8.635 2.509 1.00 53.45 H new ATOM 0 HB2 PRO A 21 -6.625 -8.460 3.782 1.00 13.42 H new ATOM 0 HB3 PRO A 21 -6.507 -8.969 2.110 1.00 13.42 H new ATOM 0 HG2 PRO A 21 -6.768 -10.671 4.592 1.00 42.24 H new ATOM 0 HG3 PRO A 21 -7.604 -10.831 3.060 1.00 42.24 H new ATOM 0 HD2 PRO A 21 -5.468 -12.405 3.651 1.00 13.11 H new ATOM 0 HD3 PRO A 21 -5.762 -11.874 2.006 1.00 13.11 H new ATOM 336 N GLU A 22 -3.864 -9.572 5.568 1.00 45.02 N ATOM 337 CA GLU A 22 -3.337 -9.174 6.894 1.00 32.12 C ATOM 338 C GLU A 22 -1.989 -8.443 6.745 1.00 11.02 C ATOM 339 O GLU A 22 -1.763 -7.396 7.373 1.00 33.53 O ATOM 340 CB GLU A 22 -3.220 -10.428 7.804 1.00 64.22 C ATOM 341 CG GLU A 22 -2.618 -10.187 9.224 1.00 31.22 C ATOM 342 CD GLU A 22 -1.110 -10.509 9.365 1.00 3.02 C ATOM 343 OE1 GLU A 22 -0.507 -11.100 8.441 1.00 63.25 O ATOM 344 OE2 GLU A 22 -0.530 -10.197 10.423 1.00 71.34 O ATOM 0 H GLU A 22 -3.976 -10.580 5.460 1.00 45.02 H new ATOM 0 HA GLU A 22 -4.028 -8.475 7.366 1.00 32.12 H new ATOM 0 HB2 GLU A 22 -4.213 -10.862 7.921 1.00 64.22 H new ATOM 0 HB3 GLU A 22 -2.606 -11.169 7.291 1.00 64.22 H new ATOM 0 HG2 GLU A 22 -2.777 -9.144 9.496 1.00 31.22 H new ATOM 0 HG3 GLU A 22 -3.171 -10.792 9.943 1.00 31.22 H new ATOM 351 N GLU A 23 -1.109 -9.000 5.900 1.00 61.32 N ATOM 352 CA GLU A 23 0.156 -8.355 5.521 1.00 3.01 C ATOM 353 C GLU A 23 -0.107 -7.103 4.679 1.00 24.15 C ATOM 354 O GLU A 23 0.503 -6.072 4.920 1.00 34.52 O ATOM 355 CB GLU A 23 1.058 -9.344 4.742 1.00 54.12 C ATOM 356 CG GLU A 23 1.720 -10.438 5.599 1.00 63.13 C ATOM 357 CD GLU A 23 2.818 -9.902 6.529 1.00 33.42 C ATOM 358 OE1 GLU A 23 3.891 -9.523 6.031 1.00 43.41 O ATOM 359 OE2 GLU A 23 2.630 -9.860 7.751 1.00 44.22 O ATOM 0 H GLU A 23 -1.254 -9.909 5.461 1.00 61.32 H new ATOM 0 HA GLU A 23 0.673 -8.057 6.433 1.00 3.01 H new ATOM 0 HB2 GLU A 23 0.460 -9.824 3.967 1.00 54.12 H new ATOM 0 HB3 GLU A 23 1.840 -8.777 4.236 1.00 54.12 H new ATOM 0 HG2 GLU A 23 0.955 -10.932 6.199 1.00 63.13 H new ATOM 0 HG3 GLU A 23 2.148 -11.195 4.942 1.00 63.13 H new ATOM 366 N VAL A 24 -1.045 -7.214 3.713 1.00 2.51 N ATOM 367 CA VAL A 24 -1.394 -6.116 2.784 1.00 71.45 C ATOM 368 C VAL A 24 -1.840 -4.847 3.531 1.00 22.13 C ATOM 369 O VAL A 24 -1.517 -3.745 3.094 1.00 0.35 O ATOM 370 CB VAL A 24 -2.522 -6.547 1.781 1.00 31.11 C ATOM 371 CG1 VAL A 24 -3.006 -5.370 0.914 1.00 32.15 C ATOM 372 CG2 VAL A 24 -2.065 -7.714 0.889 1.00 70.44 C ATOM 0 H VAL A 24 -1.582 -8.067 3.555 1.00 2.51 H new ATOM 0 HA VAL A 24 -0.485 -5.891 2.226 1.00 71.45 H new ATOM 0 HB VAL A 24 -3.364 -6.883 2.386 1.00 31.11 H new ATOM 0 HG11 VAL A 24 -3.786 -5.715 0.235 1.00 32.15 H new ATOM 0 HG12 VAL A 24 -3.405 -4.585 1.556 1.00 32.15 H new ATOM 0 HG13 VAL A 24 -2.170 -4.976 0.336 1.00 32.15 H new ATOM 0 HG21 VAL A 24 -2.870 -7.987 0.207 1.00 70.44 H new ATOM 0 HG22 VAL A 24 -1.189 -7.412 0.315 1.00 70.44 H new ATOM 0 HG23 VAL A 24 -1.812 -8.571 1.513 1.00 70.44 H new ATOM 382 N GLU A 25 -2.566 -5.020 4.657 1.00 53.04 N ATOM 383 CA GLU A 25 -3.019 -3.894 5.492 1.00 14.32 C ATOM 384 C GLU A 25 -1.829 -3.042 5.934 1.00 31.14 C ATOM 385 O GLU A 25 -1.852 -1.828 5.776 1.00 34.11 O ATOM 386 CB GLU A 25 -3.821 -4.390 6.724 1.00 74.11 C ATOM 387 CG GLU A 25 -5.179 -5.037 6.398 1.00 13.21 C ATOM 388 CD GLU A 25 -6.043 -4.179 5.453 1.00 12.13 C ATOM 389 OE1 GLU A 25 -6.592 -3.151 5.904 1.00 62.40 O ATOM 390 OE2 GLU A 25 -6.165 -4.517 4.253 1.00 63.11 O ATOM 0 H GLU A 25 -2.850 -5.935 5.007 1.00 53.04 H new ATOM 0 HA GLU A 25 -3.685 -3.278 4.888 1.00 14.32 H new ATOM 0 HB2 GLU A 25 -3.213 -5.112 7.268 1.00 74.11 H new ATOM 0 HB3 GLU A 25 -3.989 -3.546 7.393 1.00 74.11 H new ATOM 0 HG2 GLU A 25 -5.010 -6.013 5.942 1.00 13.21 H new ATOM 0 HG3 GLU A 25 -5.725 -5.209 7.325 1.00 13.21 H new ATOM 397 N LYS A 26 -0.778 -3.727 6.409 1.00 71.53 N ATOM 398 CA LYS A 26 0.487 -3.108 6.853 1.00 44.41 C ATOM 399 C LYS A 26 1.151 -2.336 5.706 1.00 63.34 C ATOM 400 O LYS A 26 1.489 -1.164 5.859 1.00 31.14 O ATOM 401 CB LYS A 26 1.432 -4.220 7.367 1.00 4.03 C ATOM 402 CG LYS A 26 0.810 -5.070 8.491 1.00 64.51 C ATOM 403 CD LYS A 26 1.679 -6.285 8.868 1.00 51.33 C ATOM 404 CE LYS A 26 0.967 -7.254 9.819 1.00 64.41 C ATOM 405 NZ LYS A 26 1.800 -8.449 10.140 1.00 23.23 N ATOM 0 H LYS A 26 -0.780 -4.743 6.498 1.00 71.53 H new ATOM 0 HA LYS A 26 0.278 -2.399 7.654 1.00 44.41 H new ATOM 0 HB2 LYS A 26 1.704 -4.871 6.536 1.00 4.03 H new ATOM 0 HB3 LYS A 26 2.354 -3.766 7.731 1.00 4.03 H new ATOM 0 HG2 LYS A 26 0.662 -4.447 9.373 1.00 64.51 H new ATOM 0 HG3 LYS A 26 -0.175 -5.416 8.177 1.00 64.51 H new ATOM 0 HD2 LYS A 26 1.964 -6.818 7.961 1.00 51.33 H new ATOM 0 HD3 LYS A 26 2.600 -5.936 9.335 1.00 51.33 H new ATOM 0 HE2 LYS A 26 0.713 -6.733 10.742 1.00 64.41 H new ATOM 0 HE3 LYS A 26 0.029 -7.578 9.368 1.00 64.41 H new ATOM 0 HZ1 LYS A 26 1.196 -9.197 10.536 1.00 23.23 H new ATOM 0 HZ2 LYS A 26 2.258 -8.796 9.273 1.00 23.23 H new ATOM 0 HZ3 LYS A 26 2.528 -8.188 10.835 1.00 23.23 H new ATOM 419 N GLU A 27 1.250 -3.003 4.543 1.00 72.01 N ATOM 420 CA GLU A 27 1.947 -2.480 3.349 1.00 61.53 C ATOM 421 C GLU A 27 1.251 -1.222 2.820 1.00 3.23 C ATOM 422 O GLU A 27 1.896 -0.206 2.558 1.00 5.52 O ATOM 423 CB GLU A 27 1.981 -3.563 2.243 1.00 51.24 C ATOM 424 CG GLU A 27 2.458 -4.959 2.694 1.00 4.12 C ATOM 425 CD GLU A 27 3.905 -5.025 3.206 1.00 31.20 C ATOM 426 OE1 GLU A 27 4.139 -4.763 4.410 1.00 63.13 O ATOM 427 OE2 GLU A 27 4.817 -5.382 2.417 1.00 44.24 O ATOM 0 H GLU A 27 0.846 -3.929 4.401 1.00 72.01 H new ATOM 0 HA GLU A 27 2.966 -2.218 3.633 1.00 61.53 H new ATOM 0 HB2 GLU A 27 0.980 -3.659 1.822 1.00 51.24 H new ATOM 0 HB3 GLU A 27 2.633 -3.217 1.440 1.00 51.24 H new ATOM 0 HG2 GLU A 27 1.795 -5.314 3.482 1.00 4.12 H new ATOM 0 HG3 GLU A 27 2.355 -5.648 1.856 1.00 4.12 H new ATOM 434 N ALA A 28 -0.082 -1.313 2.721 1.00 14.12 N ATOM 435 CA ALA A 28 -0.929 -0.266 2.148 1.00 60.30 C ATOM 436 C ALA A 28 -0.940 0.977 3.034 1.00 34.54 C ATOM 437 O ALA A 28 -0.628 2.070 2.560 1.00 41.03 O ATOM 438 CB ALA A 28 -2.351 -0.808 1.921 1.00 3.24 C ATOM 0 H ALA A 28 -0.606 -2.127 3.042 1.00 14.12 H new ATOM 0 HA ALA A 28 -0.516 0.030 1.184 1.00 60.30 H new ATOM 0 HB1 ALA A 28 -2.976 -0.023 1.494 1.00 3.24 H new ATOM 0 HB2 ALA A 28 -2.313 -1.654 1.235 1.00 3.24 H new ATOM 0 HB3 ALA A 28 -2.773 -1.131 2.872 1.00 3.24 H new ATOM 444 N ARG A 29 -1.235 0.787 4.335 1.00 34.13 N ATOM 445 CA ARG A 29 -1.412 1.913 5.271 1.00 70.04 C ATOM 446 C ARG A 29 -0.084 2.627 5.556 1.00 72.13 C ATOM 447 O ARG A 29 -0.072 3.843 5.710 1.00 73.50 O ATOM 448 CB ARG A 29 -2.103 1.466 6.584 1.00 12.11 C ATOM 449 CG ARG A 29 -1.256 0.576 7.528 1.00 30.24 C ATOM 450 CD ARG A 29 -2.091 -0.038 8.669 1.00 44.31 C ATOM 451 NE ARG A 29 -1.288 -0.943 9.503 1.00 30.43 N ATOM 452 CZ ARG A 29 -1.614 -2.205 9.829 1.00 51.41 C ATOM 453 NH1 ARG A 29 -2.746 -2.750 9.394 1.00 45.03 N ATOM 454 NH2 ARG A 29 -0.791 -2.917 10.589 1.00 34.31 N ATOM 0 H ARG A 29 -1.355 -0.133 4.760 1.00 34.13 H new ATOM 0 HA ARG A 29 -2.072 2.631 4.784 1.00 70.04 H new ATOM 0 HB2 ARG A 29 -2.407 2.357 7.133 1.00 12.11 H new ATOM 0 HB3 ARG A 29 -3.013 0.925 6.326 1.00 12.11 H new ATOM 0 HG2 ARG A 29 -0.794 -0.224 6.950 1.00 30.24 H new ATOM 0 HG3 ARG A 29 -0.447 1.170 7.953 1.00 30.24 H new ATOM 0 HD2 ARG A 29 -2.502 0.759 9.288 1.00 44.31 H new ATOM 0 HD3 ARG A 29 -2.936 -0.584 8.249 1.00 44.31 H new ATOM 0 HE ARG A 29 -0.406 -0.582 9.866 1.00 30.43 H new ATOM 0 HH11 ARG A 29 -3.379 -2.209 8.805 1.00 45.03 H new ATOM 0 HH12 ARG A 29 -2.981 -3.709 9.649 1.00 45.03 H new ATOM 0 HH21 ARG A 29 0.081 -2.505 10.921 1.00 34.31 H new ATOM 0 HH22 ARG A 29 -1.031 -3.876 10.841 1.00 34.31 H new ATOM 468 N ARG A 30 1.031 1.872 5.592 1.00 52.34 N ATOM 469 CA ARG A 30 2.355 2.463 5.835 1.00 70.22 C ATOM 470 C ARG A 30 2.816 3.261 4.616 1.00 53.25 C ATOM 471 O ARG A 30 3.113 4.447 4.744 1.00 15.14 O ATOM 472 CB ARG A 30 3.408 1.395 6.248 1.00 1.05 C ATOM 473 CG ARG A 30 3.195 0.778 7.660 1.00 44.44 C ATOM 474 CD ARG A 30 3.529 1.734 8.825 1.00 11.52 C ATOM 475 NE ARG A 30 2.657 2.926 8.858 1.00 63.13 N ATOM 476 CZ ARG A 30 3.082 4.202 8.919 1.00 63.51 C ATOM 477 NH1 ARG A 30 4.376 4.492 8.973 1.00 42.53 N ATOM 478 NH2 ARG A 30 2.199 5.187 8.919 1.00 55.33 N ATOM 0 H ARG A 30 1.039 0.861 5.457 1.00 52.34 H new ATOM 0 HA ARG A 30 2.261 3.148 6.678 1.00 70.22 H new ATOM 0 HB2 ARG A 30 3.398 0.592 5.511 1.00 1.05 H new ATOM 0 HB3 ARG A 30 4.398 1.849 6.211 1.00 1.05 H new ATOM 0 HG2 ARG A 30 2.157 0.460 7.752 1.00 44.44 H new ATOM 0 HG3 ARG A 30 3.812 -0.116 7.750 1.00 44.44 H new ATOM 0 HD2 ARG A 30 3.436 1.196 9.768 1.00 11.52 H new ATOM 0 HD3 ARG A 30 4.568 2.052 8.741 1.00 11.52 H new ATOM 0 HE ARG A 30 1.649 2.769 8.832 1.00 63.13 H new ATOM 0 HH11 ARG A 30 5.067 3.742 8.969 1.00 42.53 H new ATOM 0 HH12 ARG A 30 4.679 5.465 9.019 1.00 42.53 H new ATOM 0 HH21 ARG A 30 1.202 4.978 8.873 1.00 55.33 H new ATOM 0 HH22 ARG A 30 2.515 6.156 8.965 1.00 55.33 H new ATOM 492 N THR A 31 2.783 2.630 3.422 1.00 5.43 N ATOM 493 CA THR A 31 3.275 3.266 2.179 1.00 24.13 C ATOM 494 C THR A 31 2.463 4.543 1.833 1.00 42.55 C ATOM 495 O THR A 31 3.050 5.562 1.465 1.00 12.24 O ATOM 496 CB THR A 31 3.275 2.267 0.977 1.00 50.13 C ATOM 497 OG1 THR A 31 4.034 1.097 1.326 1.00 53.11 O ATOM 498 CG2 THR A 31 3.889 2.885 -0.293 1.00 3.35 C ATOM 0 H THR A 31 2.422 1.685 3.292 1.00 5.43 H new ATOM 0 HA THR A 31 4.307 3.563 2.363 1.00 24.13 H new ATOM 0 HB THR A 31 2.236 2.013 0.767 1.00 50.13 H new ATOM 0 HG1 THR A 31 3.456 0.461 1.798 1.00 53.11 H new ATOM 0 HG21 THR A 31 3.867 2.154 -1.101 1.00 3.35 H new ATOM 0 HG22 THR A 31 3.315 3.764 -0.584 1.00 3.35 H new ATOM 0 HG23 THR A 31 4.921 3.175 -0.094 1.00 3.35 H new ATOM 506 N LYS A 32 1.127 4.479 2.024 1.00 3.12 N ATOM 507 CA LYS A 32 0.212 5.619 1.782 1.00 63.11 C ATOM 508 C LYS A 32 0.523 6.796 2.729 1.00 61.00 C ATOM 509 O LYS A 32 0.792 7.909 2.252 1.00 0.14 O ATOM 510 CB LYS A 32 -1.275 5.160 1.944 1.00 73.20 C ATOM 511 CG LYS A 32 -1.847 4.377 0.728 1.00 63.53 C ATOM 512 CD LYS A 32 -2.301 5.292 -0.437 1.00 70.52 C ATOM 513 CE LYS A 32 -3.520 6.155 -0.041 1.00 10.01 C ATOM 514 NZ LYS A 32 -4.026 6.993 -1.163 1.00 45.55 N ATOM 0 H LYS A 32 0.652 3.637 2.350 1.00 3.12 H new ATOM 0 HA LYS A 32 0.364 5.967 0.760 1.00 63.11 H new ATOM 0 HB2 LYS A 32 -1.353 4.533 2.832 1.00 73.20 H new ATOM 0 HB3 LYS A 32 -1.896 6.039 2.118 1.00 73.20 H new ATOM 0 HG2 LYS A 32 -1.088 3.685 0.362 1.00 63.53 H new ATOM 0 HG3 LYS A 32 -2.694 3.776 1.059 1.00 63.53 H new ATOM 0 HD2 LYS A 32 -1.477 5.940 -0.734 1.00 70.52 H new ATOM 0 HD3 LYS A 32 -2.553 4.681 -1.303 1.00 70.52 H new ATOM 0 HE2 LYS A 32 -4.321 5.504 0.310 1.00 10.01 H new ATOM 0 HE3 LYS A 32 -3.246 6.801 0.793 1.00 10.01 H new ATOM 0 HZ1 LYS A 32 -5.048 6.839 -1.278 1.00 45.55 H new ATOM 0 HZ2 LYS A 32 -3.848 7.996 -0.955 1.00 45.55 H new ATOM 0 HZ3 LYS A 32 -3.536 6.730 -2.042 1.00 45.55 H new ATOM 528 N GLU A 33 0.535 6.524 4.061 1.00 40.02 N ATOM 529 CA GLU A 33 0.711 7.577 5.094 1.00 0.13 C ATOM 530 C GLU A 33 2.049 8.306 4.951 1.00 13.33 C ATOM 531 O GLU A 33 2.075 9.533 5.011 1.00 53.25 O ATOM 532 CB GLU A 33 0.555 7.011 6.538 1.00 12.13 C ATOM 533 CG GLU A 33 -0.874 6.561 6.907 1.00 23.44 C ATOM 534 CD GLU A 33 -1.941 7.666 6.770 1.00 43.41 C ATOM 535 OE1 GLU A 33 -1.950 8.597 7.601 1.00 15.24 O ATOM 536 OE2 GLU A 33 -2.772 7.614 5.835 1.00 3.43 O ATOM 0 H GLU A 33 0.425 5.585 4.443 1.00 40.02 H new ATOM 0 HA GLU A 33 -0.086 8.301 4.927 1.00 0.13 H new ATOM 0 HB2 GLU A 33 1.229 6.163 6.655 1.00 12.13 H new ATOM 0 HB3 GLU A 33 0.875 7.773 7.248 1.00 12.13 H new ATOM 0 HG2 GLU A 33 -1.154 5.721 6.271 1.00 23.44 H new ATOM 0 HG3 GLU A 33 -0.874 6.197 7.934 1.00 23.44 H new ATOM 543 N GLU A 34 3.140 7.547 4.718 1.00 2.13 N ATOM 544 CA GLU A 34 4.517 8.102 4.672 1.00 33.24 C ATOM 545 C GLU A 34 4.695 9.175 3.585 1.00 14.03 C ATOM 546 O GLU A 34 5.517 10.088 3.748 1.00 22.51 O ATOM 547 CB GLU A 34 5.552 6.968 4.494 1.00 51.21 C ATOM 548 CG GLU A 34 5.612 5.982 5.671 1.00 63.12 C ATOM 549 CD GLU A 34 6.004 6.635 7.005 1.00 55.13 C ATOM 550 OE1 GLU A 34 7.212 6.821 7.243 1.00 15.23 O ATOM 551 OE2 GLU A 34 5.114 6.983 7.814 1.00 62.41 O ATOM 0 H GLU A 34 3.097 6.541 4.557 1.00 2.13 H new ATOM 0 HA GLU A 34 4.688 8.597 5.628 1.00 33.24 H new ATOM 0 HB2 GLU A 34 5.317 6.416 3.584 1.00 51.21 H new ATOM 0 HB3 GLU A 34 6.538 7.410 4.354 1.00 51.21 H new ATOM 0 HG2 GLU A 34 4.639 5.504 5.783 1.00 63.12 H new ATOM 0 HG3 GLU A 34 6.329 5.195 5.438 1.00 63.12 H new ATOM 558 N GLU A 35 3.909 9.073 2.498 1.00 74.21 N ATOM 559 CA GLU A 35 3.970 10.034 1.380 1.00 11.14 C ATOM 560 C GLU A 35 3.271 11.360 1.749 1.00 71.21 C ATOM 561 O GLU A 35 3.587 12.404 1.178 1.00 14.33 O ATOM 562 CB GLU A 35 3.328 9.415 0.109 1.00 15.32 C ATOM 563 CG GLU A 35 3.903 8.040 -0.309 1.00 1.22 C ATOM 564 CD GLU A 35 5.412 8.044 -0.664 1.00 54.21 C ATOM 565 OE1 GLU A 35 6.259 7.982 0.253 1.00 64.42 O ATOM 566 OE2 GLU A 35 5.758 8.086 -1.864 1.00 43.11 O ATOM 0 H GLU A 35 3.221 8.331 2.369 1.00 74.21 H new ATOM 0 HA GLU A 35 5.017 10.254 1.174 1.00 11.14 H new ATOM 0 HB2 GLU A 35 2.256 9.308 0.276 1.00 15.32 H new ATOM 0 HB3 GLU A 35 3.453 10.112 -0.720 1.00 15.32 H new ATOM 0 HG2 GLU A 35 3.738 7.331 0.503 1.00 1.22 H new ATOM 0 HG3 GLU A 35 3.343 7.675 -1.170 1.00 1.22 H new ATOM 573 N CYS A 36 2.329 11.308 2.711 1.00 23.41 N ATOM 574 CA CYS A 36 1.481 12.466 3.089 1.00 14.32 C ATOM 575 C CYS A 36 1.777 13.019 4.502 1.00 2.41 C ATOM 576 O CYS A 36 1.381 14.149 4.809 1.00 23.14 O ATOM 577 CB CYS A 36 -0.005 12.045 2.997 1.00 62.22 C ATOM 578 SG CYS A 36 -0.497 11.360 1.382 1.00 2.13 S ATOM 0 H CYS A 36 2.131 10.465 3.250 1.00 23.41 H new ATOM 0 HA CYS A 36 1.710 13.272 2.393 1.00 14.32 H new ATOM 0 HB2 CYS A 36 -0.208 11.303 3.769 1.00 62.22 H new ATOM 0 HB3 CYS A 36 -0.629 12.911 3.216 1.00 62.22 H new