USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 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 26 ASN : amide:sc= 0.754 K(o=1.8,f=-2) USER MOD Set 1.2: A 27 THR OG1 : rot -66:sc= 1.01 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.832 K(o=1.7,f=-5.8!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.846 K(o=1.7,f=-4.2!) USER MOD Set 3.1: A 11 LYS NZ :NH3+ 153:sc= 1.22 (180deg=0) USER MOD Set 3.2: A 14 GLN : amide:sc= 1.01 K(o=2.2,f=-7.4!) USER MOD Set 4.1: A 3 ASN : amide:sc= 1.21 X(o=2.3,f=2.1) USER MOD Set 4.2: A 5 SER OG : rot 180:sc= 0.47 USER MOD Set 4.3: A 6 THR OG1 : rot 180:sc= 0.621 USER MOD Single : A 1 CYS N :NH3+ 140:sc= 0.0471 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 74:sc= 0.00142 USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= 1.2 (180deg=0.127) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00382 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 43.381 30.806 25.253 1.00 0.00 N ATOM 2 CA CYS A 1 43.807 29.393 25.377 1.00 0.00 C ATOM 3 C CYS A 1 45.266 29.377 25.834 1.00 0.00 C ATOM 4 O CYS A 1 46.051 30.157 25.305 1.00 0.00 O ATOM 5 CB CYS A 1 43.674 28.607 24.053 1.00 0.00 C ATOM 6 SG CYS A 1 44.463 26.959 24.016 1.00 0.00 S ATOM 0 H1 CYS A 1 42.786 30.916 24.407 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.838 31.080 26.096 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.220 31.415 25.168 1.00 0.00 H new ATOM 0 HA CYS A 1 43.154 28.903 26.099 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.614 28.485 23.831 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.100 29.210 23.251 1.00 0.00 H new ATOM 11 N SER A 2 45.623 28.496 26.784 1.00 0.00 N ATOM 12 CA SER A 2 46.998 28.346 27.324 1.00 0.00 C ATOM 13 C SER A 2 47.479 26.894 27.247 1.00 0.00 C ATOM 14 O SER A 2 48.377 26.608 26.461 1.00 0.00 O ATOM 15 CB SER A 2 47.099 28.932 28.745 1.00 0.00 C ATOM 16 OG SER A 2 46.555 30.235 28.783 1.00 0.00 O ATOM 0 H SER A 2 44.956 27.853 27.211 1.00 0.00 H new ATOM 0 HA SER A 2 47.675 28.924 26.694 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.569 28.290 29.448 1.00 0.00 H new ATOM 0 HB3 SER A 2 48.142 28.958 29.061 1.00 0.00 H new ATOM 0 HG SER A 2 46.625 30.592 29.693 1.00 0.00 H new ATOM 22 N ASN A 3 46.855 25.968 27.989 1.00 0.00 N ATOM 23 CA ASN A 3 47.218 24.560 27.927 1.00 0.00 C ATOM 24 C ASN A 3 46.453 23.891 26.775 1.00 0.00 C ATOM 25 O ASN A 3 45.280 23.546 26.927 1.00 0.00 O ATOM 26 CB ASN A 3 46.953 23.882 29.298 1.00 0.00 C ATOM 27 CG ASN A 3 47.324 22.400 29.254 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.443 22.028 28.910 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.369 21.534 29.471 1.00 0.00 N ATOM 0 H ASN A 3 46.096 26.177 28.638 1.00 0.00 H new ATOM 0 HA ASN A 3 48.283 24.450 27.723 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.532 24.383 30.074 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.902 23.990 29.565 1.00 0.00 H new ATOM 0 HD21 ASN A 3 46.549 20.537 29.355 1.00 0.00 H new ATOM 0 HD22 ASN A 3 45.444 21.856 29.756 1.00 0.00 H new ATOM 36 N LEU A 4 47.106 23.713 25.635 1.00 0.00 N ATOM 37 CA LEU A 4 46.547 23.112 24.415 1.00 0.00 C ATOM 38 C LEU A 4 45.767 21.766 24.590 1.00 0.00 C ATOM 39 O LEU A 4 44.728 21.614 23.932 1.00 0.00 O ATOM 40 CB LEU A 4 47.617 22.991 23.326 1.00 0.00 C ATOM 41 CG LEU A 4 47.081 22.635 21.920 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.173 23.729 21.347 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.248 22.448 20.951 1.00 0.00 C ATOM 0 H LEU A 4 48.080 23.992 25.522 1.00 0.00 H new ATOM 0 HA LEU A 4 45.775 23.817 24.108 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.159 23.935 23.264 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.336 22.230 23.628 1.00 0.00 H new ATOM 0 HG LEU A 4 46.503 21.718 22.030 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.823 23.431 20.359 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.317 23.874 22.006 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.732 24.661 21.268 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.863 22.197 19.962 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.824 23.371 20.893 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.890 21.642 21.306 1.00 0.00 H new ATOM 55 N SER A 5 46.200 20.855 25.485 1.00 0.00 N ATOM 56 CA SER A 5 45.447 19.600 25.709 1.00 0.00 C ATOM 57 C SER A 5 44.015 19.881 26.174 1.00 0.00 C ATOM 58 O SER A 5 43.079 19.365 25.577 1.00 0.00 O ATOM 59 CB SER A 5 46.167 18.610 26.652 1.00 0.00 C ATOM 60 OG SER A 5 46.406 19.110 27.957 1.00 0.00 O ATOM 0 H SER A 5 47.042 20.957 26.051 1.00 0.00 H new ATOM 0 HA SER A 5 45.397 19.104 24.740 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.570 17.701 26.728 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.120 18.329 26.204 1.00 0.00 H new ATOM 0 HG SER A 5 46.862 18.426 28.491 1.00 0.00 H new ATOM 66 N THR A 6 43.838 20.782 27.140 1.00 0.00 N ATOM 67 CA THR A 6 42.523 21.205 27.657 1.00 0.00 C ATOM 68 C THR A 6 41.728 21.929 26.575 1.00 0.00 C ATOM 69 O THR A 6 40.530 21.697 26.471 1.00 0.00 O ATOM 70 CB THR A 6 42.685 22.131 28.872 1.00 0.00 C ATOM 71 OG1 THR A 6 43.531 21.527 29.827 1.00 0.00 O ATOM 72 CG2 THR A 6 41.365 22.420 29.573 1.00 0.00 C ATOM 0 H THR A 6 44.618 21.252 27.599 1.00 0.00 H new ATOM 0 HA THR A 6 41.983 20.308 27.962 1.00 0.00 H new ATOM 0 HB THR A 6 43.099 23.063 28.488 1.00 0.00 H new ATOM 0 HG1 THR A 6 43.632 22.123 30.598 1.00 0.00 H new ATOM 0 HG21 THR A 6 41.541 23.079 30.423 1.00 0.00 H new ATOM 0 HG22 THR A 6 40.681 22.903 28.875 1.00 0.00 H new ATOM 0 HG23 THR A 6 40.927 21.485 29.923 1.00 0.00 H new ATOM 80 N CYS A 7 42.366 22.761 25.737 1.00 0.00 N ATOM 81 CA CYS A 7 41.690 23.473 24.642 1.00 0.00 C ATOM 82 C CYS A 7 41.113 22.493 23.596 1.00 0.00 C ATOM 83 O CYS A 7 39.942 22.609 23.228 1.00 0.00 O ATOM 84 CB CYS A 7 42.636 24.513 24.020 1.00 0.00 C ATOM 85 SG CYS A 7 43.310 25.734 25.185 1.00 0.00 S ATOM 0 H CYS A 7 43.365 22.959 25.800 1.00 0.00 H new ATOM 0 HA CYS A 7 40.836 24.011 25.052 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.466 23.989 23.546 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.101 25.042 23.231 1.00 0.00 H new ATOM 90 N VAL A 8 41.914 21.523 23.117 1.00 0.00 N ATOM 91 CA VAL A 8 41.461 20.501 22.148 1.00 0.00 C ATOM 92 C VAL A 8 40.421 19.567 22.791 1.00 0.00 C ATOM 93 O VAL A 8 39.366 19.384 22.181 1.00 0.00 O ATOM 94 CB VAL A 8 42.649 19.693 21.559 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.159 18.621 20.576 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.608 20.605 20.795 1.00 0.00 C ATOM 0 H VAL A 8 42.892 21.424 23.389 1.00 0.00 H new ATOM 0 HA VAL A 8 40.987 21.024 21.317 1.00 0.00 H new ATOM 0 HB VAL A 8 43.156 19.228 22.404 1.00 0.00 H new ATOM 0 HG11 VAL A 8 43.014 18.072 20.180 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.492 17.931 21.093 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.623 19.098 19.755 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.430 20.013 20.393 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.075 21.089 19.976 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.003 21.364 21.470 1.00 0.00 H new ATOM 106 N LEU A 9 40.668 19.039 24.001 1.00 0.00 N ATOM 107 CA LEU A 9 39.691 18.205 24.684 1.00 0.00 C ATOM 108 C LEU A 9 38.374 18.962 24.905 1.00 0.00 C ATOM 109 O LEU A 9 37.301 18.407 24.660 1.00 0.00 O ATOM 110 CB LEU A 9 40.261 17.668 26.005 1.00 0.00 C ATOM 111 CG LEU A 9 41.356 16.596 25.848 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.999 16.317 27.199 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.805 15.284 25.294 1.00 0.00 C ATOM 0 H LEU A 9 41.536 19.180 24.517 1.00 0.00 H new ATOM 0 HA LEU A 9 39.470 17.349 24.046 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.669 18.503 26.575 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.444 17.250 26.593 1.00 0.00 H new ATOM 0 HG LEU A 9 42.088 16.987 25.141 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.773 15.558 27.084 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.444 17.233 27.586 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.241 15.959 27.896 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.614 14.560 25.201 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.045 14.894 25.971 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.362 15.460 24.314 1.00 0.00 H new ATOM 125 N GLY A 10 38.436 20.279 25.160 1.00 0.00 N ATOM 126 CA GLY A 10 37.244 21.113 25.304 1.00 0.00 C ATOM 127 C GLY A 10 36.424 21.116 24.031 1.00 0.00 C ATOM 128 O GLY A 10 35.205 21.145 24.116 1.00 0.00 O ATOM 0 H GLY A 10 39.313 20.789 25.271 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.636 20.745 26.131 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.538 22.133 25.554 1.00 0.00 H new ATOM 132 N LYS A 11 37.050 21.095 22.843 1.00 0.00 N ATOM 133 CA LYS A 11 36.347 21.040 21.538 1.00 0.00 C ATOM 134 C LYS A 11 35.731 19.644 21.341 1.00 0.00 C ATOM 135 O LYS A 11 34.628 19.570 20.806 1.00 0.00 O ATOM 136 CB LYS A 11 37.262 21.479 20.367 1.00 0.00 C ATOM 137 CG LYS A 11 37.609 22.977 20.417 1.00 0.00 C ATOM 138 CD LYS A 11 36.382 23.869 20.172 1.00 0.00 C ATOM 139 CE LYS A 11 36.725 25.344 20.362 1.00 0.00 C ATOM 140 NZ LYS A 11 35.502 26.177 20.235 1.00 0.00 N ATOM 0 H LYS A 11 38.066 21.116 22.754 1.00 0.00 H new ATOM 0 HA LYS A 11 35.530 21.762 21.543 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.182 20.896 20.392 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.768 21.256 19.421 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.040 23.215 21.389 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.370 23.196 19.668 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.008 23.707 19.161 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.582 23.588 20.857 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.177 25.496 21.342 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.462 25.652 19.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 35.619 27.051 20.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.347 26.416 19.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 34.682 25.648 20.595 1.00 0.00 H new ATOM 154 N LEU A 12 36.390 18.556 21.799 1.00 0.00 N ATOM 155 CA LEU A 12 35.805 17.209 21.695 1.00 0.00 C ATOM 156 C LEU A 12 34.549 17.179 22.591 1.00 0.00 C ATOM 157 O LEU A 12 33.499 16.674 22.196 1.00 0.00 O ATOM 158 CB LEU A 12 36.833 16.120 22.028 1.00 0.00 C ATOM 159 CG LEU A 12 38.097 16.133 21.166 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.905 14.876 21.469 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.823 16.181 19.659 1.00 0.00 C ATOM 0 H LEU A 12 37.311 18.586 22.236 1.00 0.00 H new ATOM 0 HA LEU A 12 35.506 16.990 20.670 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.124 16.225 23.073 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.353 15.147 21.927 1.00 0.00 H new ATOM 0 HG LEU A 12 38.638 17.045 21.418 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.810 14.870 20.862 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.176 14.863 22.525 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.307 13.995 21.237 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.769 16.188 19.117 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.243 15.305 19.366 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.262 17.084 19.420 1.00 0.00 H new ATOM 173 N SER A 13 34.616 17.834 23.761 1.00 0.00 N ATOM 174 CA SER A 13 33.498 17.923 24.706 1.00 0.00 C ATOM 175 C SER A 13 32.400 18.772 24.051 1.00 0.00 C ATOM 176 O SER A 13 31.224 18.466 24.206 1.00 0.00 O ATOM 177 CB SER A 13 33.894 18.524 26.042 1.00 0.00 C ATOM 178 OG SER A 13 34.793 17.677 26.701 1.00 0.00 O ATOM 0 H SER A 13 35.455 18.320 24.078 1.00 0.00 H new ATOM 0 HA SER A 13 33.148 16.914 24.923 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.349 19.503 25.889 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.008 18.677 26.658 1.00 0.00 H new ATOM 0 HG SER A 13 35.670 17.729 26.266 1.00 0.00 H new ATOM 184 N GLN A 14 32.753 19.816 23.270 1.00 0.00 N ATOM 185 CA GLN A 14 31.814 20.684 22.532 1.00 0.00 C ATOM 186 C GLN A 14 31.037 19.857 21.477 1.00 0.00 C ATOM 187 O GLN A 14 29.825 20.026 21.374 1.00 0.00 O ATOM 188 CB GLN A 14 32.588 21.857 21.876 1.00 0.00 C ATOM 189 CG GLN A 14 31.721 23.063 21.514 1.00 0.00 C ATOM 190 CD GLN A 14 32.513 24.118 20.726 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.194 24.979 21.270 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.466 24.106 19.412 1.00 0.00 N ATOM 0 H GLN A 14 33.727 20.085 23.133 1.00 0.00 H new ATOM 0 HA GLN A 14 31.086 21.104 23.226 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.375 22.182 22.556 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.078 21.493 20.973 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.867 22.733 20.923 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.324 23.512 22.424 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.908 23.402 18.928 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.987 24.800 18.877 1.00 0.00 H new ATOM 201 N GLU A 15 31.685 18.934 20.746 1.00 0.00 N ATOM 202 CA GLU A 15 31.039 18.027 19.765 1.00 0.00 C ATOM 203 C GLU A 15 30.013 17.153 20.504 1.00 0.00 C ATOM 204 O GLU A 15 28.868 17.025 20.061 1.00 0.00 O ATOM 205 CB GLU A 15 32.088 17.114 19.077 1.00 0.00 C ATOM 206 CG GLU A 15 32.700 17.674 17.794 1.00 0.00 C ATOM 207 CD GLU A 15 31.780 17.513 16.576 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.581 16.369 16.100 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.261 18.537 16.082 1.00 0.00 O ATOM 0 H GLU A 15 32.692 18.790 20.817 1.00 0.00 H new ATOM 0 HA GLU A 15 30.551 18.627 18.997 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.891 16.914 19.786 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.618 16.157 18.848 1.00 0.00 H new ATOM 0 HG2 GLU A 15 32.926 18.731 17.936 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.646 17.170 17.598 1.00 0.00 H new ATOM 216 N LEU A 16 30.397 16.540 21.643 1.00 0.00 N ATOM 217 CA LEU A 16 29.505 15.702 22.478 1.00 0.00 C ATOM 218 C LEU A 16 28.336 16.518 23.045 1.00 0.00 C ATOM 219 O LEU A 16 27.189 16.093 22.938 1.00 0.00 O ATOM 220 CB LEU A 16 30.310 15.072 23.628 1.00 0.00 C ATOM 221 CG LEU A 16 31.318 13.984 23.219 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.230 13.664 24.401 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.616 12.691 22.803 1.00 0.00 C ATOM 0 H LEU A 16 31.344 16.612 22.014 1.00 0.00 H new ATOM 0 HA LEU A 16 29.090 14.917 21.846 1.00 0.00 H new ATOM 0 HB2 LEU A 16 30.849 15.865 24.146 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.610 14.642 24.344 1.00 0.00 H new ATOM 0 HG LEU A 16 31.888 14.368 22.373 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.944 12.893 24.111 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.768 14.564 24.699 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.630 13.306 25.237 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.361 11.947 22.521 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.024 12.314 23.637 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.962 12.889 21.954 1.00 0.00 H new ATOM 235 N HIS A 17 28.599 17.678 23.658 1.00 0.00 N ATOM 236 CA HIS A 17 27.596 18.534 24.289 1.00 0.00 C ATOM 237 C HIS A 17 26.515 19.017 23.313 1.00 0.00 C ATOM 238 O HIS A 17 25.331 18.897 23.646 1.00 0.00 O ATOM 239 CB HIS A 17 28.250 19.694 25.054 1.00 0.00 C ATOM 240 CG HIS A 17 27.575 19.968 26.370 1.00 0.00 C ATOM 241 ND1 HIS A 17 27.227 19.021 27.314 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.309 21.201 26.905 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.767 19.680 28.393 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.820 21.002 28.197 1.00 0.00 N ATOM 0 H HIS A 17 29.544 18.055 23.729 1.00 0.00 H new ATOM 0 HA HIS A 17 27.074 17.914 25.018 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.301 19.463 25.229 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.220 20.594 24.439 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.305 18.009 27.212 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.452 22.153 26.416 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.405 19.207 29.294 1.00 0.00 H new ATOM 252 N LYS A 18 26.881 19.503 22.106 1.00 0.00 N ATOM 253 CA LYS A 18 25.853 19.915 21.129 1.00 0.00 C ATOM 254 C LYS A 18 24.963 18.719 20.741 1.00 0.00 C ATOM 255 O LYS A 18 23.767 18.910 20.519 1.00 0.00 O ATOM 256 CB LYS A 18 26.449 20.668 19.915 1.00 0.00 C ATOM 257 CG LYS A 18 27.287 19.807 18.962 1.00 0.00 C ATOM 258 CD LYS A 18 27.801 20.590 17.737 1.00 0.00 C ATOM 259 CE LYS A 18 28.673 19.623 16.932 1.00 0.00 C ATOM 260 NZ LYS A 18 29.196 20.185 15.663 1.00 0.00 N ATOM 0 H LYS A 18 27.845 19.617 21.794 1.00 0.00 H new ATOM 0 HA LYS A 18 25.205 20.647 21.611 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.633 21.118 19.350 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.070 21.485 20.283 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.137 19.395 19.506 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.687 18.963 18.621 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.970 20.955 17.134 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.376 21.462 18.048 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.514 19.309 17.551 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.092 18.729 16.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.112 19.745 15.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.523 19.992 14.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.321 21.213 15.764 1.00 0.00 H new ATOM 274 N LEU A 19 25.530 17.495 20.691 1.00 0.00 N ATOM 275 CA LEU A 19 24.782 16.258 20.386 1.00 0.00 C ATOM 276 C LEU A 19 23.840 15.907 21.561 1.00 0.00 C ATOM 277 O LEU A 19 22.752 15.387 21.304 1.00 0.00 O ATOM 278 CB LEU A 19 25.774 15.141 20.042 1.00 0.00 C ATOM 279 CG LEU A 19 25.117 13.958 19.330 1.00 0.00 C ATOM 280 CD1 LEU A 19 24.835 14.266 17.861 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.042 12.746 19.391 1.00 0.00 C ATOM 0 H LEU A 19 26.523 17.337 20.862 1.00 0.00 H new ATOM 0 HA LEU A 19 24.143 16.397 19.514 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.564 15.546 19.409 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.248 14.789 20.958 1.00 0.00 H new ATOM 0 HG LEU A 19 24.173 13.757 19.836 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.368 13.400 17.391 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.165 15.123 17.791 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.771 14.495 17.351 1.00 0.00 H new ATOM 0 HD21 LEU A 19 25.572 11.904 18.883 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.986 12.984 18.901 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.229 12.483 20.432 1.00 0.00 H new ATOM 293 N GLN A 20 24.230 16.202 22.827 1.00 0.00 N ATOM 294 CA GLN A 20 23.441 15.901 24.016 1.00 0.00 C ATOM 295 C GLN A 20 22.211 16.841 24.049 1.00 0.00 C ATOM 296 O GLN A 20 21.136 16.389 24.436 1.00 0.00 O ATOM 297 CB GLN A 20 24.258 16.099 25.319 1.00 0.00 C ATOM 298 CG GLN A 20 25.259 14.988 25.584 1.00 0.00 C ATOM 299 CD GLN A 20 26.061 15.263 26.851 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.761 16.256 26.975 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.016 14.402 27.847 1.00 0.00 N ATOM 0 H GLN A 20 25.116 16.662 23.037 1.00 0.00 H new ATOM 0 HA GLN A 20 23.137 14.855 23.965 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.789 17.049 25.264 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.571 16.166 26.162 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.735 14.037 25.681 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.936 14.894 24.735 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.440 13.564 27.771 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.557 14.574 28.694 1.00 0.00 H new ATOM 310 N THR A 21 22.327 18.115 23.641 1.00 0.00 N ATOM 311 CA THR A 21 21.187 19.058 23.647 1.00 0.00 C ATOM 312 C THR A 21 20.325 18.911 22.415 1.00 0.00 C ATOM 313 O THR A 21 19.109 19.093 22.515 1.00 0.00 O ATOM 314 CB THR A 21 21.656 20.527 23.707 1.00 0.00 C ATOM 315 OG1 THR A 21 22.671 20.767 22.765 1.00 0.00 O ATOM 316 CG2 THR A 21 22.185 20.867 25.089 1.00 0.00 C ATOM 0 H THR A 21 23.199 18.520 23.301 1.00 0.00 H new ATOM 0 HA THR A 21 20.611 18.810 24.539 1.00 0.00 H new ATOM 0 HB THR A 21 20.793 21.154 23.481 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.953 21.704 22.819 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.510 21.907 25.108 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.396 20.719 25.827 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.029 20.219 25.325 1.00 0.00 H new ATOM 324 N TYR A 22 20.867 18.524 21.237 1.00 0.00 N ATOM 325 CA TYR A 22 20.191 18.383 19.922 1.00 0.00 C ATOM 326 C TYR A 22 18.736 17.861 19.954 1.00 0.00 C ATOM 327 O TYR A 22 17.854 18.533 19.410 1.00 0.00 O ATOM 328 CB TYR A 22 21.119 17.620 18.955 1.00 0.00 C ATOM 329 CG TYR A 22 20.725 17.590 17.493 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.917 18.739 16.698 1.00 0.00 C ATOM 331 CD2 TYR A 22 20.291 16.387 16.897 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.687 18.682 15.315 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.067 16.329 15.504 1.00 0.00 C ATOM 334 CZ TYR A 22 20.270 17.479 14.714 1.00 0.00 C ATOM 335 OH TYR A 22 20.098 17.436 13.374 1.00 0.00 O ATOM 0 H TYR A 22 21.857 18.285 21.174 1.00 0.00 H new ATOM 0 HA TYR A 22 20.033 19.392 19.540 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.115 18.058 19.027 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.197 16.591 19.304 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.241 19.663 17.154 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.130 15.510 17.507 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.830 19.564 14.709 1.00 0.00 H new ATOM 0 HE2 TYR A 22 19.741 15.407 15.045 1.00 0.00 H new ATOM 0 HH TYR A 22 19.810 16.537 13.110 1.00 0.00 H new ATOM 345 N PRO A 23 18.424 16.711 20.612 1.00 0.00 N ATOM 346 CA PRO A 23 17.046 16.186 20.700 1.00 0.00 C ATOM 347 C PRO A 23 16.052 17.057 21.535 1.00 0.00 C ATOM 348 O PRO A 23 14.844 16.913 21.345 1.00 0.00 O ATOM 349 CB PRO A 23 17.157 14.788 21.358 1.00 0.00 C ATOM 350 CG PRO A 23 18.614 14.399 21.184 1.00 0.00 C ATOM 351 CD PRO A 23 19.317 15.762 21.270 1.00 0.00 C ATOM 0 HA PRO A 23 16.633 16.175 19.691 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.879 14.822 22.411 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.494 14.069 20.876 1.00 0.00 H new ATOM 0 HG2 PRO A 23 18.950 13.716 21.964 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.794 13.906 20.229 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.494 16.046 22.307 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.289 15.733 20.777 1.00 0.00 H new ATOM 359 N ARG A 24 16.559 17.900 22.463 1.00 0.00 N ATOM 360 CA ARG A 24 15.762 18.776 23.317 1.00 0.00 C ATOM 361 C ARG A 24 15.646 20.208 22.776 1.00 0.00 C ATOM 362 O ARG A 24 14.611 20.850 22.922 1.00 0.00 O ATOM 363 CB ARG A 24 16.404 18.753 24.729 1.00 0.00 C ATOM 364 CG ARG A 24 15.410 19.044 25.852 1.00 0.00 C ATOM 365 CD ARG A 24 16.092 18.830 27.200 1.00 0.00 C ATOM 366 NE ARG A 24 15.156 18.921 28.337 1.00 0.00 N ATOM 367 CZ ARG A 24 14.502 17.920 28.923 1.00 0.00 C ATOM 368 NH1 ARG A 24 14.431 16.714 28.419 1.00 0.00 N ATOM 369 NH2 ARG A 24 13.878 18.114 30.056 1.00 0.00 N ATOM 0 H ARG A 24 17.561 17.983 22.634 1.00 0.00 H new ATOM 0 HA ARG A 24 14.737 18.407 23.348 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.856 17.776 24.898 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.208 19.488 24.766 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.046 20.069 25.774 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.542 18.390 25.763 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.571 17.851 27.208 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.881 19.572 27.325 1.00 0.00 H new ATOM 0 HE ARG A 24 14.992 19.854 28.716 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.891 16.503 27.533 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.916 15.985 28.912 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.891 19.035 30.494 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.378 17.344 30.501 1.00 0.00 H new ATOM 383 N THR A 25 16.666 20.714 22.078 1.00 0.00 N ATOM 384 CA THR A 25 16.737 22.050 21.439 1.00 0.00 C ATOM 385 C THR A 25 18.026 22.109 20.647 1.00 0.00 C ATOM 386 O THR A 25 19.108 21.782 21.103 1.00 0.00 O ATOM 387 CB THR A 25 16.612 23.233 22.443 1.00 0.00 C ATOM 388 OG1 THR A 25 16.385 24.397 21.674 1.00 0.00 O ATOM 389 CG2 THR A 25 17.792 23.470 23.368 1.00 0.00 C ATOM 0 H THR A 25 17.521 20.177 21.929 1.00 0.00 H new ATOM 0 HA THR A 25 15.876 22.172 20.781 1.00 0.00 H new ATOM 0 HB THR A 25 15.797 22.976 23.120 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.298 25.171 22.269 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.581 24.320 24.017 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.961 22.582 23.977 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.683 23.678 22.775 1.00 0.00 H new ATOM 397 N ASN A 26 17.912 22.483 19.372 1.00 0.00 N ATOM 398 CA ASN A 26 19.026 22.553 18.387 1.00 0.00 C ATOM 399 C ASN A 26 19.560 23.973 18.070 1.00 0.00 C ATOM 400 O ASN A 26 20.756 24.135 17.883 1.00 0.00 O ATOM 401 CB ASN A 26 18.611 21.813 17.110 1.00 0.00 C ATOM 402 CG ASN A 26 17.365 22.388 16.494 1.00 0.00 C ATOM 403 OD1 ASN A 26 17.338 23.491 15.980 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.261 21.688 16.579 1.00 0.00 N ATOM 0 H ASN A 26 17.016 22.758 18.969 1.00 0.00 H new ATOM 0 HA ASN A 26 19.877 22.065 18.861 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.425 21.858 16.386 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.447 20.760 17.340 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.387 22.068 16.216 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.275 20.763 17.008 1.00 0.00 H new ATOM 411 N THR A 27 18.703 24.991 18.058 1.00 0.00 N ATOM 412 CA THR A 27 19.076 26.382 17.721 1.00 0.00 C ATOM 413 C THR A 27 18.277 27.419 18.530 1.00 0.00 C ATOM 414 O THR A 27 17.155 27.158 18.970 1.00 0.00 O ATOM 415 CB THR A 27 18.918 26.657 16.241 1.00 0.00 C ATOM 416 OG1 THR A 27 17.651 26.292 15.773 1.00 0.00 O ATOM 417 CG2 THR A 27 19.932 25.906 15.358 1.00 0.00 C ATOM 0 H THR A 27 17.714 24.882 18.284 1.00 0.00 H new ATOM 0 HA THR A 27 20.127 26.484 17.990 1.00 0.00 H new ATOM 0 HB THR A 27 19.083 27.731 16.160 1.00 0.00 H new ATOM 0 HG1 THR A 27 17.550 25.319 15.829 1.00 0.00 H new ATOM 0 HG21 THR A 27 19.756 26.153 14.311 1.00 0.00 H new ATOM 0 HG22 THR A 27 20.944 26.200 15.635 1.00 0.00 H new ATOM 0 HG23 THR A 27 19.814 24.832 15.502 1.00 0.00 H new ATOM 425 N GLY A 28 18.835 28.629 18.652 1.00 0.00 N ATOM 426 CA GLY A 28 18.242 29.793 19.336 1.00 0.00 C ATOM 427 C GLY A 28 19.113 30.346 20.457 1.00 0.00 C ATOM 428 O GLY A 28 20.090 31.027 20.176 1.00 0.00 O ATOM 0 H GLY A 28 19.754 28.837 18.260 1.00 0.00 H new ATOM 0 HA2 GLY A 28 18.061 30.581 18.605 1.00 0.00 H new ATOM 0 HA3 GLY A 28 17.273 29.509 19.746 1.00 0.00 H new ATOM 432 N SER A 29 18.743 30.081 21.696 1.00 0.00 N ATOM 433 CA SER A 29 19.428 30.569 22.875 1.00 0.00 C ATOM 434 C SER A 29 20.595 29.684 23.354 1.00 0.00 C ATOM 435 O SER A 29 20.395 28.736 24.113 1.00 0.00 O ATOM 436 CB SER A 29 18.409 30.722 24.025 1.00 0.00 C ATOM 437 OG SER A 29 17.270 31.493 23.611 1.00 0.00 O ATOM 0 H SER A 29 17.932 29.502 21.915 1.00 0.00 H new ATOM 0 HA SER A 29 19.870 31.524 22.591 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.083 29.737 24.359 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.888 31.205 24.877 1.00 0.00 H new ATOM 0 HG SER A 29 16.640 31.573 24.358 1.00 0.00 H new ATOM 443 N GLY A 30 21.836 30.062 23.002 1.00 0.00 N ATOM 444 CA GLY A 30 23.067 29.338 23.419 1.00 0.00 C ATOM 445 C GLY A 30 24.204 29.241 22.397 1.00 0.00 C ATOM 446 O GLY A 30 24.335 28.229 21.716 1.00 0.00 O ATOM 0 H GLY A 30 22.023 30.878 22.420 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.458 29.824 24.313 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.783 28.325 23.705 1.00 0.00 H new ATOM 450 N THR A 31 25.002 30.311 22.252 1.00 0.00 N ATOM 451 CA THR A 31 26.179 30.359 21.355 1.00 0.00 C ATOM 452 C THR A 31 27.445 29.874 22.110 1.00 0.00 C ATOM 453 O THR A 31 27.891 30.544 23.039 1.00 0.00 O ATOM 454 CB THR A 31 26.338 31.738 20.657 1.00 0.00 C ATOM 455 OG1 THR A 31 27.454 31.669 19.779 1.00 0.00 O ATOM 456 CG2 THR A 31 26.516 32.958 21.551 1.00 0.00 C ATOM 0 H THR A 31 24.850 31.182 22.760 1.00 0.00 H new ATOM 0 HA THR A 31 26.021 29.664 20.531 1.00 0.00 H new ATOM 0 HB THR A 31 25.383 31.899 20.157 1.00 0.00 H new ATOM 0 HG1 THR A 31 27.569 32.531 19.328 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.615 33.851 20.933 1.00 0.00 H new ATOM 0 HG22 THR A 31 25.648 33.062 22.202 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.413 32.836 22.159 1.00 0.00 H new ATOM 464 N PRO A 32 28.104 28.765 21.702 1.00 0.00 N ATOM 465 CA PRO A 32 29.346 28.258 22.316 1.00 0.00 C ATOM 466 C PRO A 32 30.593 29.183 22.353 1.00 0.00 C ATOM 467 O PRO A 32 31.530 28.841 23.083 1.00 0.00 O ATOM 468 CB PRO A 32 29.703 26.965 21.572 1.00 0.00 C ATOM 469 CG PRO A 32 28.364 26.525 20.984 1.00 0.00 C ATOM 470 CD PRO A 32 27.662 27.845 20.649 1.00 0.00 C ATOM 0 HA PRO A 32 29.112 28.142 23.374 1.00 0.00 H new ATOM 0 HB2 PRO A 32 30.447 27.139 20.795 1.00 0.00 H new ATOM 0 HB3 PRO A 32 30.115 26.213 22.245 1.00 0.00 H new ATOM 0 HG2 PRO A 32 28.500 25.908 20.096 1.00 0.00 H new ATOM 0 HG3 PRO A 32 27.788 25.935 21.697 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.944 28.206 19.660 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.578 27.731 20.649 1.00 0.00 H new HETATM 478 N NH2 A 33 30.592 30.359 21.678 1.00 0.00 N TER 481 NH2 A 33