USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 228 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 Single : A 1 GLY N :NH3+ 145:sc= 0.00456 (180deg=-0.0709) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 12 ASN : amide:sc= -0.464 X(o=-0.46,f=-0.59!) USER MOD Single : A 14 HIS : no HD1:sc= -0.477 X(o=-0.48,f=-0.065) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -145:sc= -0.0723 (180deg=-1.36!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.136 1.144 -0.008 1.00 42.51 N ATOM 2 CA GLY A 1 1.648 0.064 -0.832 1.00 31.30 C ATOM 3 C GLY A 1 0.754 -0.234 -2.018 1.00 75.51 C ATOM 4 O GLY A 1 0.565 -1.394 -2.386 1.00 51.03 O ATOM 0 H1 GLY A 1 1.357 0.954 0.990 1.00 42.51 H new ATOM 0 H2 GLY A 1 1.578 2.040 -0.296 1.00 42.51 H new ATOM 0 H3 GLY A 1 0.105 1.213 -0.127 1.00 42.51 H new ATOM 0 HA2 GLY A 1 2.645 0.324 -1.189 1.00 31.30 H new ATOM 0 HA3 GLY A 1 1.752 -0.835 -0.224 1.00 31.30 H new ATOM 10 N TYR A 2 0.202 0.813 -2.620 1.00 45.15 N ATOM 11 CA TYR A 2 -0.680 0.658 -3.769 1.00 71.14 C ATOM 12 C TYR A 2 -0.472 1.789 -4.773 1.00 71.42 C ATOM 13 O TYR A 2 0.360 2.673 -4.567 1.00 21.53 O ATOM 14 CB TYR A 2 -2.141 0.625 -3.317 1.00 0.31 C ATOM 15 CG TYR A 2 -2.530 1.795 -2.441 1.00 11.25 C ATOM 16 CD1 TYR A 2 -2.392 1.731 -1.060 1.00 52.12 C ATOM 17 CD2 TYR A 2 -3.035 2.965 -2.996 1.00 1.14 C ATOM 18 CE1 TYR A 2 -2.747 2.798 -0.257 1.00 63.30 C ATOM 19 CE2 TYR A 2 -3.392 4.036 -2.201 1.00 52.24 C ATOM 20 CZ TYR A 2 -3.246 3.948 -0.831 1.00 74.30 C ATOM 21 OH TYR A 2 -3.600 5.012 -0.035 1.00 32.24 O ATOM 0 H TYR A 2 0.350 1.780 -2.330 1.00 45.15 H new ATOM 0 HA TYR A 2 -0.436 -0.286 -4.257 1.00 71.14 H new ATOM 0 HB2 TYR A 2 -2.785 0.611 -4.197 1.00 0.31 H new ATOM 0 HB3 TYR A 2 -2.324 -0.302 -2.773 1.00 0.31 H new ATOM 0 HD1 TYR A 2 -2.001 0.832 -0.607 1.00 52.12 H new ATOM 0 HD2 TYR A 2 -3.150 3.038 -4.067 1.00 1.14 H new ATOM 0 HE1 TYR A 2 -2.634 2.731 0.815 1.00 63.30 H new ATOM 0 HE2 TYR A 2 -3.783 4.938 -2.648 1.00 52.24 H new ATOM 0 HH TYR A 2 -3.932 5.744 -0.596 1.00 32.24 H new ATOM 31 N CYS A 3 -1.236 1.754 -5.860 1.00 72.33 N ATOM 32 CA CYS A 3 -1.137 2.774 -6.896 1.00 43.33 C ATOM 33 C CYS A 3 -2.518 3.134 -7.438 1.00 43.21 C ATOM 34 O CYS A 3 -3.477 2.380 -7.273 1.00 42.34 O ATOM 35 CB CYS A 3 -0.241 2.287 -8.037 1.00 55.12 C ATOM 36 SG CYS A 3 -0.630 0.605 -8.622 1.00 33.24 S ATOM 0 H CYS A 3 -1.930 1.030 -6.046 1.00 72.33 H new ATOM 0 HA CYS A 3 -0.696 3.666 -6.452 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.327 2.980 -8.874 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.797 2.314 -7.706 1.00 55.12 H new ATOM 41 N ALA A 4 -2.610 4.292 -8.085 1.00 13.20 N ATOM 42 CA ALA A 4 -3.872 4.751 -8.653 1.00 44.14 C ATOM 43 C ALA A 4 -4.062 4.221 -10.070 1.00 41.44 C ATOM 44 O ALA A 4 -3.091 3.946 -10.774 1.00 21.54 O ATOM 45 CB ALA A 4 -3.933 6.271 -8.643 1.00 44.33 C ATOM 0 H ALA A 4 -1.826 4.929 -8.229 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.682 4.362 -8.037 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -4.880 6.600 -9.070 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -3.852 6.632 -7.618 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.110 6.672 -9.234 1.00 44.33 H new ATOM 51 N GLU A 5 -5.318 4.080 -10.480 1.00 12.14 N ATOM 52 CA GLU A 5 -5.634 3.581 -11.814 1.00 52.13 C ATOM 53 C GLU A 5 -6.170 4.701 -12.701 1.00 43.43 C ATOM 54 O GLU A 5 -6.307 5.844 -12.264 1.00 3.31 O ATOM 55 CB GLU A 5 -6.658 2.448 -11.729 1.00 55.21 C ATOM 56 CG GLU A 5 -6.046 1.098 -11.396 1.00 31.41 C ATOM 57 CD GLU A 5 -7.052 0.133 -10.799 1.00 24.33 C ATOM 58 OE1 GLU A 5 -7.717 0.505 -9.811 1.00 15.22 O1- ATOM 59 OE2 GLU A 5 -7.172 -0.996 -11.321 1.00 0.02 O ATOM 0 H GLU A 5 -6.133 4.304 -9.909 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.715 3.198 -12.258 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.401 2.697 -10.972 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.185 2.374 -12.680 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -5.623 0.662 -12.301 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.223 1.239 -10.695 1.00 31.41 H new ATOM 66 N LYS A 6 -6.472 4.365 -13.951 1.00 53.43 N ATOM 67 CA LYS A 6 -6.993 5.340 -14.901 1.00 22.21 C ATOM 68 C LYS A 6 -8.272 5.982 -14.373 1.00 10.44 C ATOM 69 O LYS A 6 -9.258 5.298 -14.104 1.00 72.14 O ATOM 70 CB LYS A 6 -7.265 4.671 -16.250 1.00 73.14 C ATOM 71 CG LYS A 6 -7.335 5.650 -17.411 1.00 4.13 C ATOM 72 CD LYS A 6 -8.076 5.056 -18.597 1.00 53.41 C ATOM 73 CE LYS A 6 -7.952 5.939 -19.829 1.00 41.42 C ATOM 74 NZ LYS A 6 -8.981 7.015 -19.847 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.365 3.424 -14.329 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.243 6.120 -15.033 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.481 3.940 -16.448 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -8.205 4.122 -16.191 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -7.835 6.563 -17.088 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.326 5.929 -17.714 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -7.679 4.065 -18.817 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -9.128 4.929 -18.343 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -6.958 6.386 -19.856 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -8.051 5.327 -20.726 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -8.862 7.595 -20.702 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -9.929 6.588 -19.847 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -8.871 7.615 -19.005 1.00 73.04 H new ATOM 88 N GLY A 7 -8.249 7.305 -14.230 1.00 65.54 N ATOM 89 CA GLY A 7 -9.412 8.018 -13.736 1.00 35.34 C ATOM 90 C GLY A 7 -9.385 8.204 -12.232 1.00 65.24 C ATOM 91 O GLY A 7 -10.076 9.068 -11.694 1.00 13.33 O ATOM 0 H GLY A 7 -7.446 7.894 -14.448 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.467 8.994 -14.218 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.314 7.473 -14.015 1.00 35.34 H new ATOM 95 N ILE A 8 -8.584 7.389 -11.553 1.00 53.05 N ATOM 96 CA ILE A 8 -8.470 7.468 -10.102 1.00 25.51 C ATOM 97 C ILE A 8 -7.619 8.661 -9.681 1.00 21.01 C ATOM 98 O ILE A 8 -6.390 8.616 -9.743 1.00 10.01 O ATOM 99 CB ILE A 8 -7.856 6.183 -9.515 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.648 4.958 -9.976 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.822 6.258 -7.995 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.099 4.979 -9.547 1.00 31.12 C ATOM 0 H ILE A 8 -8.006 6.668 -11.984 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.481 7.590 -9.713 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.832 6.088 -9.877 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.600 4.892 -11.063 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.174 4.059 -9.581 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.386 5.343 -7.595 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.220 7.112 -7.686 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.837 6.373 -7.614 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.598 4.080 -9.909 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.156 5.013 -8.459 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.589 5.859 -9.964 1.00 31.12 H new ATOM 114 N LYS A 9 -8.281 9.730 -9.251 1.00 24.43 N ATOM 115 CA LYS A 9 -7.587 10.937 -8.817 1.00 63.34 C ATOM 116 C LYS A 9 -6.575 10.617 -7.722 1.00 64.35 C ATOM 117 O LYS A 9 -6.880 9.900 -6.769 1.00 64.23 O ATOM 118 CB LYS A 9 -8.593 11.973 -8.308 1.00 13.33 C ATOM 119 CG LYS A 9 -9.276 12.753 -9.419 1.00 43.05 C ATOM 120 CD LYS A 9 -10.687 13.161 -9.028 1.00 53.10 C ATOM 121 CE LYS A 9 -11.263 14.177 -10.001 1.00 71.31 C ATOM 122 NZ LYS A 9 -12.263 15.066 -9.348 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.298 9.785 -9.194 1.00 24.43 H new ATOM 0 HA LYS A 9 -7.053 11.348 -9.674 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.352 11.468 -7.710 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.080 12.672 -7.647 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.691 13.642 -9.653 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.309 12.146 -10.324 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -11.327 12.279 -9.000 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.680 13.582 -8.023 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -10.456 14.781 -10.415 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -11.731 13.655 -10.836 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -12.632 15.744 -10.045 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -13.046 14.492 -8.975 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -11.810 15.583 -8.568 1.00 32.34 H new ATOM 136 N CYS A 10 -5.368 11.156 -7.863 1.00 32.15 N ATOM 137 CA CYS A 10 -4.309 10.930 -6.887 1.00 13.41 C ATOM 138 C CYS A 10 -3.811 12.252 -6.308 1.00 5.45 C ATOM 139 O CYS A 10 -3.617 13.226 -7.036 1.00 62.30 O ATOM 140 CB CYS A 10 -3.147 10.172 -7.530 1.00 31.41 C ATOM 141 SG CYS A 10 -2.593 10.868 -9.120 1.00 21.53 S ATOM 0 H CYS A 10 -5.099 11.753 -8.645 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.720 10.330 -6.075 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.306 10.163 -6.837 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.445 9.135 -7.684 1.00 31.41 H new ATOM 146 N HIS A 11 -3.606 12.277 -4.996 1.00 42.42 N ATOM 147 CA HIS A 11 -3.129 13.477 -4.319 1.00 71.02 C ATOM 148 C HIS A 11 -1.610 13.454 -4.178 1.00 41.55 C ATOM 149 O HIS A 11 -0.930 14.416 -4.531 1.00 55.20 O ATOM 150 CB HIS A 11 -3.779 13.604 -2.941 1.00 11.35 C ATOM 151 CG HIS A 11 -5.175 14.147 -2.986 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.523 15.371 -2.456 1.00 42.31 N ATOM 153 CD2 HIS A 11 -6.312 13.625 -3.502 1.00 65.15 C ATOM 154 CE1 HIS A 11 -6.815 15.579 -2.644 1.00 55.23 C ATOM 155 NE2 HIS A 11 -7.316 14.534 -3.277 1.00 31.32 N ATOM 0 H HIS A 11 -3.763 11.479 -4.380 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.407 14.340 -4.924 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.794 12.624 -2.464 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -3.165 14.253 -2.317 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -6.411 12.671 -3.998 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.366 16.454 -2.333 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -8.291 14.421 -3.554 1.00 31.32 H new ATOM 163 N ASN A 12 -1.085 12.349 -3.657 1.00 53.42 N ATOM 164 CA ASN A 12 0.353 12.202 -3.467 1.00 34.40 C ATOM 165 C ASN A 12 0.832 10.843 -3.968 1.00 30.21 C ATOM 166 O ASN A 12 2.002 10.493 -3.819 1.00 3.20 O ATOM 167 CB ASN A 12 0.713 12.370 -1.990 1.00 60.31 C ATOM 168 CG ASN A 12 0.420 11.122 -1.179 1.00 4.41 C ATOM 169 OD1 ASN A 12 1.146 10.131 -1.258 1.00 15.32 O ATOM 170 ND2 ASN A 12 -0.648 11.167 -0.391 1.00 31.33 N ATOM 0 H ASN A 12 -1.634 11.543 -3.359 1.00 53.42 H new ATOM 0 HA ASN A 12 0.852 12.979 -4.046 1.00 34.40 H new ATOM 0 HB2 ASN A 12 1.771 12.617 -1.902 1.00 60.31 H new ATOM 0 HB3 ASN A 12 0.154 13.209 -1.576 1.00 60.31 H new ATOM 0 HD21 ASN A 12 -0.895 10.359 0.180 1.00 31.33 H new ATOM 0 HD22 ASN A 12 -1.222 12.010 -0.357 1.00 31.33 H new ATOM 177 N ILE A 13 -0.082 10.082 -4.562 1.00 62.34 N ATOM 178 CA ILE A 13 0.247 8.762 -5.086 1.00 4.52 C ATOM 179 C ILE A 13 0.398 8.796 -6.603 1.00 72.33 C ATOM 180 O ILE A 13 -0.144 9.676 -7.273 1.00 32.32 O ATOM 181 CB ILE A 13 -0.827 7.724 -4.711 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.317 6.309 -4.986 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.112 7.989 -5.481 1.00 10.05 C ATOM 184 CD1 ILE A 13 -0.983 5.250 -4.137 1.00 23.52 C ATOM 0 H ILE A 13 -1.056 10.357 -4.692 1.00 62.34 H new ATOM 0 HA ILE A 13 1.195 8.470 -4.635 1.00 4.52 H new ATOM 0 HB ILE A 13 -1.040 7.812 -3.646 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.476 6.072 -6.038 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.759 6.279 -4.812 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.861 7.247 -5.205 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.482 8.985 -5.240 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.915 7.925 -6.551 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.572 4.272 -4.386 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -0.802 5.462 -3.083 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.056 5.252 -4.329 1.00 23.52 H new ATOM 196 N HIS A 14 1.137 7.830 -7.140 1.00 34.25 N ATOM 197 CA HIS A 14 1.357 7.746 -8.580 1.00 73.30 C ATOM 198 C HIS A 14 0.516 6.631 -9.195 1.00 40.11 C ATOM 199 O HIS A 14 0.138 5.677 -8.514 1.00 51.13 O ATOM 200 CB HIS A 14 2.838 7.507 -8.877 1.00 72.22 C ATOM 201 CG HIS A 14 3.372 6.242 -8.277 1.00 52.12 C ATOM 202 ND1 HIS A 14 4.264 6.227 -7.225 1.00 13.52 N ATOM 203 CD2 HIS A 14 3.135 4.946 -8.586 1.00 3.32 C ATOM 204 CE1 HIS A 14 4.553 4.976 -6.915 1.00 15.02 C ATOM 205 NE2 HIS A 14 3.880 4.178 -7.726 1.00 71.45 N ATOM 0 H HIS A 14 1.593 7.095 -6.600 1.00 34.25 H new ATOM 0 HA HIS A 14 1.053 8.693 -9.025 1.00 73.30 H new ATOM 0 HB2 HIS A 14 2.984 7.477 -9.957 1.00 72.22 H new ATOM 0 HB3 HIS A 14 3.417 8.351 -8.501 1.00 72.22 H new ATOM 0 HD2 HIS A 14 2.481 4.583 -9.365 1.00 3.32 H new ATOM 0 HE1 HIS A 14 5.225 4.659 -6.132 1.00 15.02 H new ATOM 0 HE2 HIS A 14 3.909 3.158 -7.715 1.00 71.45 H new ATOM 213 N CYS A 15 0.226 6.760 -10.485 1.00 34.01 N ATOM 214 CA CYS A 15 -0.572 5.765 -11.192 1.00 30.12 C ATOM 215 C CYS A 15 0.258 4.522 -11.500 1.00 53.45 C ATOM 216 O CYS A 15 1.465 4.608 -11.727 1.00 43.32 O ATOM 217 CB CYS A 15 -1.127 6.355 -12.489 1.00 74.22 C ATOM 218 SG CYS A 15 -1.915 7.985 -12.288 1.00 33.34 S ATOM 0 H CYS A 15 0.531 7.544 -11.062 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.402 5.476 -10.548 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.316 6.442 -13.212 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.855 5.661 -12.909 1.00 74.22 H new ATOM 223 N CYS A 16 -0.398 3.366 -11.506 1.00 71.44 N ATOM 224 CA CYS A 16 0.276 2.105 -11.785 1.00 71.12 C ATOM 225 C CYS A 16 0.985 2.154 -13.136 1.00 21.02 C ATOM 226 O CYS A 16 0.868 3.132 -13.874 1.00 51.14 O ATOM 227 CB CYS A 16 -0.727 0.950 -11.765 1.00 75.41 C ATOM 228 SG CYS A 16 -1.715 0.849 -10.238 1.00 50.24 S ATOM 0 H CYS A 16 -1.397 3.277 -11.320 1.00 71.44 H new ATOM 0 HA CYS A 16 1.023 1.942 -11.008 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.401 1.054 -12.615 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.188 0.012 -11.899 1.00 75.41 H new ATOM 233 N SER A 17 1.720 1.093 -13.452 1.00 65.23 N ATOM 234 CA SER A 17 2.450 1.016 -14.712 1.00 11.12 C ATOM 235 C SER A 17 1.524 1.285 -15.894 1.00 42.44 C ATOM 236 O SER A 17 0.377 0.838 -15.913 1.00 2.52 O ATOM 237 CB SER A 17 3.104 -0.359 -14.864 1.00 40.10 C ATOM 238 OG SER A 17 3.817 -0.452 -16.085 1.00 74.44 O ATOM 0 H SER A 17 1.826 0.274 -12.853 1.00 65.23 H new ATOM 0 HA SER A 17 3.227 1.781 -14.700 1.00 11.12 H new ATOM 0 HB2 SER A 17 3.782 -0.537 -14.029 1.00 40.10 H new ATOM 0 HB3 SER A 17 2.340 -1.135 -14.825 1.00 40.10 H new ATOM 0 HG SER A 17 4.227 -1.339 -16.158 1.00 74.44 H new ATOM 244 N GLY A 18 2.030 2.019 -16.880 1.00 33.02 N ATOM 245 CA GLY A 18 1.236 2.336 -18.053 1.00 44.11 C ATOM 246 C GLY A 18 0.543 3.679 -17.939 1.00 74.43 C ATOM 247 O GLY A 18 0.237 4.315 -18.947 1.00 64.43 O ATOM 0 H GLY A 18 2.976 2.400 -16.888 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.878 2.336 -18.934 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.489 1.557 -18.203 1.00 44.11 H new ATOM 251 N LEU A 19 0.293 4.110 -16.707 1.00 24.11 N ATOM 252 CA LEU A 19 -0.371 5.386 -16.463 1.00 60.22 C ATOM 253 C LEU A 19 0.571 6.367 -15.773 1.00 32.32 C ATOM 254 O LEU A 19 1.578 5.970 -15.186 1.00 42.01 O ATOM 255 CB LEU A 19 -1.624 5.178 -15.611 1.00 14.23 C ATOM 256 CG LEU A 19 -2.705 4.282 -16.215 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.476 3.562 -15.120 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.650 5.100 -17.085 1.00 41.13 C ATOM 0 H LEU A 19 0.540 3.595 -15.862 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.661 5.806 -17.426 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.322 4.754 -14.654 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.063 6.154 -15.403 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.221 3.533 -16.842 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.241 2.929 -15.570 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.791 2.945 -14.538 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -3.949 4.295 -14.466 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.413 4.446 -17.507 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.127 5.871 -16.479 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -3.087 5.569 -17.892 1.00 41.13 H new ATOM 270 N THR A 20 0.237 7.652 -15.844 1.00 60.22 N ATOM 271 CA THR A 20 1.052 8.690 -15.224 1.00 72.20 C ATOM 272 C THR A 20 0.185 9.692 -14.471 1.00 12.50 C ATOM 273 O THR A 20 -0.839 10.148 -14.981 1.00 35.11 O ATOM 274 CB THR A 20 1.895 9.441 -16.272 1.00 60.35 C ATOM 275 OG1 THR A 20 2.528 8.506 -17.152 1.00 31.33 O ATOM 276 CG2 THR A 20 2.950 10.304 -15.598 1.00 54.11 C ATOM 0 H THR A 20 -0.593 7.999 -16.325 1.00 60.22 H new ATOM 0 HA THR A 20 1.720 8.192 -14.521 1.00 72.20 H new ATOM 0 HB THR A 20 1.231 10.087 -16.846 1.00 60.35 H new ATOM 0 HG1 THR A 20 3.061 8.991 -17.816 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.533 10.825 -16.357 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.464 11.033 -14.950 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.610 9.673 -15.003 1.00 54.11 H new ATOM 284 N CYS A 21 0.603 10.034 -13.257 1.00 62.33 N ATOM 285 CA CYS A 21 -0.135 10.984 -12.433 1.00 53.03 C ATOM 286 C CYS A 21 0.002 12.401 -12.982 1.00 53.45 C ATOM 287 O CYS A 21 0.886 13.155 -12.572 1.00 43.23 O ATOM 288 CB CYS A 21 0.366 10.934 -10.989 1.00 22.12 C ATOM 289 SG CYS A 21 -0.835 11.549 -9.764 1.00 24.43 S ATOM 0 H CYS A 21 1.449 9.667 -12.822 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.188 10.705 -12.455 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.627 9.905 -10.742 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.281 11.522 -10.912 1.00 22.12 H new ATOM 294 N LYS A 22 -0.877 12.757 -13.913 1.00 73.52 N ATOM 295 CA LYS A 22 -0.857 14.084 -14.518 1.00 72.41 C ATOM 296 C LYS A 22 -1.709 15.061 -13.715 1.00 64.04 C ATOM 297 O LYS A 22 -2.744 14.689 -13.161 1.00 15.52 O ATOM 298 CB LYS A 22 -1.361 14.016 -15.961 1.00 23.13 C ATOM 299 CG LYS A 22 -0.574 13.057 -16.837 1.00 50.55 C ATOM 300 CD LYS A 22 0.602 13.749 -17.504 1.00 32.32 C ATOM 301 CE LYS A 22 1.872 13.612 -16.677 1.00 23.25 C ATOM 302 NZ LYS A 22 2.795 14.761 -16.885 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.613 12.145 -14.265 1.00 73.52 H new ATOM 0 HA LYS A 22 0.173 14.442 -14.516 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -2.408 13.714 -15.957 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -1.318 15.013 -16.399 1.00 23.13 H new ATOM 0 HG2 LYS A 22 -0.213 12.224 -16.233 1.00 50.55 H new ATOM 0 HG3 LYS A 22 -1.230 12.637 -17.599 1.00 50.55 H new ATOM 0 HD2 LYS A 22 0.763 13.322 -18.494 1.00 32.32 H new ATOM 0 HD3 LYS A 22 0.371 14.805 -17.646 1.00 32.32 H new ATOM 0 HE2 LYS A 22 1.612 13.542 -15.621 1.00 23.25 H new ATOM 0 HE3 LYS A 22 2.380 12.685 -16.943 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 3.648 14.631 -16.305 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 3.064 14.813 -17.888 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 2.319 15.643 -16.608 1.00 52.21 H new ATOM 316 N CYS A 23 -1.268 16.313 -13.656 1.00 43.22 N ATOM 317 CA CYS A 23 -1.990 17.345 -12.922 1.00 72.34 C ATOM 318 C CYS A 23 -2.024 18.652 -13.711 1.00 50.21 C ATOM 319 O CYS A 23 -0.988 19.275 -13.945 1.00 42.52 O ATOM 320 CB CYS A 23 -1.341 17.578 -11.556 1.00 75.34 C ATOM 321 SG CYS A 23 -1.741 16.304 -10.317 1.00 44.34 S ATOM 0 H CYS A 23 -0.413 16.638 -14.108 1.00 43.22 H new ATOM 0 HA CYS A 23 -3.014 17.002 -12.776 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.259 17.620 -11.682 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -1.656 18.550 -11.177 1.00 75.34 H new ATOM 326 N LYS A 24 -3.221 19.060 -14.118 1.00 71.31 N ATOM 327 CA LYS A 24 -3.392 20.291 -14.879 1.00 64.23 C ATOM 328 C LYS A 24 -4.152 21.333 -14.065 1.00 23.40 C ATOM 329 O LYS A 24 -5.381 21.308 -14.000 1.00 51.42 O ATOM 330 CB LYS A 24 -4.135 20.008 -16.186 1.00 64.25 C ATOM 331 CG LYS A 24 -3.821 21.001 -17.291 1.00 44.21 C ATOM 332 CD LYS A 24 -4.368 22.383 -16.974 1.00 42.33 C ATOM 333 CE LYS A 24 -4.711 23.152 -18.240 1.00 52.03 C ATOM 334 NZ LYS A 24 -3.493 23.501 -19.022 1.00 44.35 N1+ ATOM 0 H LYS A 24 -4.088 18.555 -13.933 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.403 20.687 -15.109 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -3.882 19.004 -16.528 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -5.208 20.018 -15.994 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -2.742 21.060 -17.432 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -4.246 20.647 -18.230 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -5.258 22.289 -16.352 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -3.633 22.942 -16.396 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -5.381 22.554 -18.858 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -5.248 24.064 -17.977 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -3.768 24.024 -19.878 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -2.865 24.092 -18.441 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -2.994 22.630 -19.294 1.00 44.35 H new ATOM 348 N GLY A 25 -3.414 22.248 -13.445 1.00 2.54 N ATOM 349 CA GLY A 25 -4.036 23.287 -12.644 1.00 72.10 C ATOM 350 C GLY A 25 -4.311 22.835 -11.223 1.00 43.54 C ATOM 351 O GLY A 25 -3.385 22.597 -10.450 1.00 22.30 O ATOM 0 H GLY A 25 -2.396 22.289 -13.483 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.388 24.164 -12.625 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -4.972 23.592 -13.113 1.00 72.10 H new ATOM 355 N SER A 26 -5.589 22.720 -10.878 1.00 40.11 N ATOM 356 CA SER A 26 -5.985 22.301 -9.538 1.00 52.30 C ATOM 357 C SER A 26 -6.641 20.924 -9.572 1.00 21.41 C ATOM 358 O SER A 26 -7.435 20.581 -8.696 1.00 71.42 O ATOM 359 CB SER A 26 -6.945 23.321 -8.923 1.00 12.41 C ATOM 360 OG SER A 26 -6.239 24.423 -8.380 1.00 74.25 O ATOM 0 H SER A 26 -6.368 22.911 -11.508 1.00 40.11 H new ATOM 0 HA SER A 26 -5.087 22.242 -8.923 1.00 52.30 H new ATOM 0 HB2 SER A 26 -7.644 23.671 -9.683 1.00 12.41 H new ATOM 0 HB3 SER A 26 -7.536 22.843 -8.142 1.00 12.41 H new ATOM 0 HG SER A 26 -6.875 25.061 -7.995 1.00 74.25 H new ATOM 366 N SER A 27 -6.303 20.139 -10.589 1.00 31.30 N ATOM 367 CA SER A 27 -6.861 18.801 -10.741 1.00 43.10 C ATOM 368 C SER A 27 -5.752 17.759 -10.851 1.00 11.43 C ATOM 369 O SER A 27 -4.661 18.045 -11.345 1.00 1.23 O ATOM 370 CB SER A 27 -7.760 18.736 -11.977 1.00 65.12 C ATOM 371 OG SER A 27 -8.709 17.689 -11.864 1.00 30.54 O ATOM 0 H SER A 27 -5.645 20.407 -11.321 1.00 31.30 H new ATOM 0 HA SER A 27 -7.457 18.581 -9.855 1.00 43.10 H new ATOM 0 HB2 SER A 27 -8.277 19.687 -12.105 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.149 18.583 -12.867 1.00 65.12 H new ATOM 0 HG SER A 27 -9.272 17.670 -12.666 1.00 30.54 H new ATOM 377 N CYS A 28 -6.038 16.546 -10.386 1.00 21.43 N ATOM 378 CA CYS A 28 -5.067 15.461 -10.431 1.00 54.41 C ATOM 379 C CYS A 28 -5.741 14.143 -10.804 1.00 72.55 C ATOM 380 O CYS A 28 -6.432 13.533 -9.989 1.00 51.42 O ATOM 381 CB CYS A 28 -4.365 15.321 -9.079 1.00 40.22 C ATOM 382 SG CYS A 28 -3.112 16.603 -8.755 1.00 54.31 S ATOM 0 H CYS A 28 -6.936 16.291 -9.974 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.327 15.700 -11.195 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.114 15.352 -8.288 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -3.889 14.342 -9.029 1.00 40.22 H new ATOM 387 N VAL A 29 -5.535 13.711 -12.044 1.00 54.31 N ATOM 388 CA VAL A 29 -6.120 12.466 -12.527 1.00 63.51 C ATOM 389 C VAL A 29 -5.115 11.668 -13.350 1.00 11.25 C ATOM 390 O VAL A 29 -4.216 12.236 -13.972 1.00 72.41 O ATOM 391 CB VAL A 29 -7.374 12.730 -13.382 1.00 13.00 C ATOM 392 CG1 VAL A 29 -6.998 13.429 -14.679 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.110 11.429 -13.663 1.00 25.33 C ATOM 0 H VAL A 29 -4.967 14.205 -12.732 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.404 11.888 -11.648 1.00 63.51 H new ATOM 0 HB VAL A 29 -8.042 13.386 -12.824 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -7.896 13.607 -15.270 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -6.517 14.381 -14.453 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -6.310 12.801 -15.245 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -8.993 11.634 -14.268 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -7.451 10.747 -14.201 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -8.414 10.972 -12.721 1.00 25.33 H new ATOM 403 N CYS A 30 -5.273 10.349 -13.352 1.00 53.41 N ATOM 404 CA CYS A 30 -4.380 9.472 -14.099 1.00 41.30 C ATOM 405 C CYS A 30 -4.689 9.526 -15.593 1.00 25.25 C ATOM 406 O CYS A 30 -5.836 9.353 -16.007 1.00 21.13 O ATOM 407 CB CYS A 30 -4.503 8.033 -13.593 1.00 21.42 C ATOM 408 SG CYS A 30 -3.928 7.797 -11.881 1.00 35.13 S ATOM 0 H CYS A 30 -6.012 9.863 -12.844 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.358 9.818 -13.944 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.546 7.723 -13.661 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.932 7.378 -14.251 1.00 21.42 H new ATOM 413 N ARG A 31 -3.658 9.767 -16.396 1.00 40.45 N ATOM 414 CA ARG A 31 -3.819 9.844 -17.843 1.00 64.32 C ATOM 415 C ARG A 31 -2.629 9.209 -18.557 1.00 34.10 C ATOM 416 O ARG A 31 -1.474 9.495 -18.238 1.00 65.24 O ATOM 417 CB ARG A 31 -3.974 11.301 -18.283 1.00 12.21 C ATOM 418 CG ARG A 31 -5.205 11.983 -17.710 1.00 50.23 C ATOM 419 CD ARG A 31 -6.483 11.427 -18.316 1.00 54.31 C ATOM 420 NE ARG A 31 -6.694 11.903 -19.681 1.00 22.22 N ATOM 421 CZ ARG A 31 -7.654 11.449 -20.478 1.00 3.55 C ATOM 422 NH1 ARG A 31 -8.486 10.509 -20.051 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -7.782 11.932 -21.707 1.00 55.12 N ATOM 0 H ARG A 31 -2.703 9.912 -16.069 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.719 9.292 -18.114 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -3.087 11.859 -17.982 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -4.021 11.340 -19.371 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -5.226 11.849 -16.628 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -5.149 13.055 -17.898 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.441 10.338 -18.314 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -7.333 11.714 -17.697 1.00 54.31 H new ATOM 0 HE ARG A 31 -6.069 12.624 -20.042 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -8.390 10.133 -19.108 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -9.222 10.162 -20.666 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -7.142 12.653 -22.041 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -8.520 11.582 -22.318 1.00 55.12 H new ATOM 437 N LYS A 32 -2.919 8.347 -19.525 1.00 34.25 N ATOM 438 CA LYS A 32 -1.874 7.671 -20.286 1.00 41.02 C ATOM 439 C LYS A 32 -0.930 8.681 -20.931 1.00 2.35 C ATOM 440 O LYS A 32 -0.242 8.370 -21.902 1.00 4.25 O ATOM 441 CB LYS A 32 -2.495 6.778 -21.363 1.00 14.22 C ATOM 442 CG LYS A 32 -2.991 5.444 -20.834 1.00 2.32 C ATOM 443 CD LYS A 32 -3.964 4.788 -21.800 1.00 65.34 C ATOM 444 CE LYS A 32 -3.235 3.997 -22.875 1.00 72.13 C ATOM 445 NZ LYS A 32 -2.685 4.882 -23.939 1.00 63.44 N1+ ATOM 0 H LYS A 32 -3.869 8.100 -19.802 1.00 34.25 H new ATOM 0 HA LYS A 32 -1.300 7.053 -19.596 1.00 41.02 H new ATOM 0 HB2 LYS A 32 -3.327 7.308 -21.827 1.00 14.22 H new ATOM 0 HB3 LYS A 32 -1.756 6.598 -22.144 1.00 14.22 H new ATOM 0 HG2 LYS A 32 -2.143 4.781 -20.664 1.00 2.32 H new ATOM 0 HG3 LYS A 32 -3.478 5.592 -19.870 1.00 2.32 H new ATOM 0 HD2 LYS A 32 -4.633 4.126 -21.250 1.00 65.34 H new ATOM 0 HD3 LYS A 32 -4.585 5.552 -22.267 1.00 65.34 H new ATOM 0 HE2 LYS A 32 -2.424 3.429 -22.420 1.00 72.13 H new ATOM 0 HE3 LYS A 32 -3.919 3.275 -23.321 1.00 72.13 H new ATOM 0 HZ1 LYS A 32 -2.741 4.397 -24.857 1.00 63.44 H new ATOM 0 HZ2 LYS A 32 -3.237 5.762 -23.978 1.00 63.44 H new ATOM 0 HZ3 LYS A 32 -1.692 5.106 -23.726 1.00 63.44 H new TER 459 LYS A 32