USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=12 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= 0.755 K(o=1.8,f=-1.9) USER MOD Set 1.2: A 27 THR OG1 : rot -58:sc= 1.03 USER MOD Set 2.1: A 3 ASN : amide:sc= 0.826 X(o=1.6,f=1.3) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.164 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.593 USER MOD Single : A 1 CYS N :NH3+ 131:sc= 0.0421 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 71:sc= 0.0596 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.0001) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.0084) USER MOD Single : A 18 LYS NZ :NH3+ 135:sc= 1.15 (180deg=0.0127) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 21 THR OG1 : rot -2:sc= 0.0536 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= -0.0183 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 41.801 30.221 25.210 1.00 0.00 N ATOM 2 CA CYS A 1 42.598 28.969 25.330 1.00 0.00 C ATOM 3 C CYS A 1 43.942 29.296 25.991 1.00 0.00 C ATOM 4 O CYS A 1 44.507 30.340 25.670 1.00 0.00 O ATOM 5 CB CYS A 1 42.801 28.303 23.971 1.00 0.00 C ATOM 6 SG CYS A 1 43.961 26.891 23.941 1.00 0.00 S ATOM 0 H1 CYS A 1 41.434 30.307 24.241 1.00 0.00 H new ATOM 0 H2 CYS A 1 41.006 30.192 25.880 1.00 0.00 H new ATOM 0 H3 CYS A 1 42.405 31.039 25.426 1.00 0.00 H new ATOM 0 HA CYS A 1 42.052 28.258 25.950 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.832 27.960 23.607 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.157 29.056 23.268 1.00 0.00 H new ATOM 11 N SER A 2 44.456 28.433 26.887 1.00 0.00 N ATOM 12 CA SER A 2 45.737 28.665 27.597 1.00 0.00 C ATOM 13 C SER A 2 46.799 27.591 27.405 1.00 0.00 C ATOM 14 O SER A 2 47.990 27.908 27.386 1.00 0.00 O ATOM 15 CB SER A 2 45.486 28.908 29.101 1.00 0.00 C ATOM 16 OG SER A 2 44.583 29.980 29.251 1.00 0.00 O ATOM 0 H SER A 2 44.000 27.557 27.142 1.00 0.00 H new ATOM 0 HA SER A 2 46.154 29.557 27.129 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.082 28.008 29.565 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.425 29.133 29.607 1.00 0.00 H new ATOM 0 HG SER A 2 44.418 30.138 30.204 1.00 0.00 H new ATOM 22 N ASN A 3 46.409 26.316 27.234 1.00 0.00 N ATOM 23 CA ASN A 3 47.313 25.160 26.988 1.00 0.00 C ATOM 24 C ASN A 3 46.759 24.309 25.837 1.00 0.00 C ATOM 25 O ASN A 3 45.661 23.762 25.947 1.00 0.00 O ATOM 26 CB ASN A 3 47.495 24.313 28.243 1.00 0.00 C ATOM 27 CG ASN A 3 48.355 23.090 27.922 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.345 23.172 27.210 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.961 21.910 28.341 1.00 0.00 N ATOM 0 H ASN A 3 45.426 26.044 27.263 1.00 0.00 H new ATOM 0 HA ASN A 3 48.295 25.545 26.712 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.967 24.905 29.027 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.524 23.996 28.623 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.480 21.074 28.072 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.136 21.829 28.936 1.00 0.00 H new ATOM 36 N LEU A 4 47.503 24.256 24.728 1.00 0.00 N ATOM 37 CA LEU A 4 47.152 23.550 23.491 1.00 0.00 C ATOM 38 C LEU A 4 46.520 22.163 23.707 1.00 0.00 C ATOM 39 O LEU A 4 45.388 21.932 23.277 1.00 0.00 O ATOM 40 CB LEU A 4 48.390 23.512 22.571 1.00 0.00 C ATOM 41 CG LEU A 4 48.042 23.311 21.083 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.584 24.625 20.442 1.00 0.00 C ATOM 43 CD2 LEU A 4 49.265 22.816 20.314 1.00 0.00 C ATOM 0 H LEU A 4 48.407 24.725 24.665 1.00 0.00 H new ATOM 0 HA LEU A 4 46.355 24.111 23.002 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.946 24.443 22.684 1.00 0.00 H new ATOM 0 HB3 LEU A 4 49.049 22.706 22.894 1.00 0.00 H new ATOM 0 HG LEU A 4 47.238 22.577 21.035 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.345 24.454 19.392 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.699 24.994 20.960 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.382 25.364 20.517 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.004 22.679 19.265 1.00 0.00 H new ATOM 0 HD22 LEU A 4 50.067 23.549 20.395 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.598 21.866 20.732 1.00 0.00 H new ATOM 55 N SER A 5 47.227 21.245 24.379 1.00 0.00 N ATOM 56 CA SER A 5 46.762 19.864 24.608 1.00 0.00 C ATOM 57 C SER A 5 45.439 19.826 25.387 1.00 0.00 C ATOM 58 O SER A 5 44.522 19.096 25.003 1.00 0.00 O ATOM 59 CB SER A 5 47.857 19.023 25.284 1.00 0.00 C ATOM 60 OG SER A 5 48.413 19.672 26.412 1.00 0.00 O ATOM 0 H SER A 5 48.144 21.437 24.783 1.00 0.00 H new ATOM 0 HA SER A 5 46.558 19.416 23.635 1.00 0.00 H new ATOM 0 HB2 SER A 5 47.439 18.064 25.589 1.00 0.00 H new ATOM 0 HB3 SER A 5 48.647 18.812 24.563 1.00 0.00 H new ATOM 0 HG SER A 5 49.103 19.101 26.811 1.00 0.00 H new ATOM 66 N THR A 6 45.283 20.645 26.437 1.00 0.00 N ATOM 67 CA THR A 6 44.015 20.697 27.193 1.00 0.00 C ATOM 68 C THR A 6 42.888 21.278 26.324 1.00 0.00 C ATOM 69 O THR A 6 41.741 20.842 26.432 1.00 0.00 O ATOM 70 CB THR A 6 44.148 21.484 28.507 1.00 0.00 C ATOM 71 OG1 THR A 6 45.331 21.122 29.187 1.00 0.00 O ATOM 72 CG2 THR A 6 43.002 21.175 29.472 1.00 0.00 C ATOM 0 H THR A 6 46.007 21.275 26.782 1.00 0.00 H new ATOM 0 HA THR A 6 43.761 19.671 27.460 1.00 0.00 H new ATOM 0 HB THR A 6 44.145 22.537 28.227 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.399 21.634 30.020 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.133 21.751 30.388 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.053 21.443 29.007 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.003 20.111 29.709 1.00 0.00 H new ATOM 80 N CYS A 7 43.193 22.227 25.424 1.00 0.00 N ATOM 81 CA CYS A 7 42.192 22.794 24.514 1.00 0.00 C ATOM 82 C CYS A 7 41.662 21.700 23.557 1.00 0.00 C ATOM 83 O CYS A 7 40.484 21.757 23.191 1.00 0.00 O ATOM 84 CB CYS A 7 42.734 24.075 23.834 1.00 0.00 C ATOM 85 SG CYS A 7 43.074 25.406 25.021 1.00 0.00 S ATOM 0 H CYS A 7 44.129 22.617 25.309 1.00 0.00 H new ATOM 0 HA CYS A 7 41.317 23.132 25.069 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.648 23.835 23.292 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.010 24.425 23.098 1.00 0.00 H new ATOM 90 N VAL A 8 42.476 20.695 23.171 1.00 0.00 N ATOM 91 CA VAL A 8 42.048 19.581 22.286 1.00 0.00 C ATOM 92 C VAL A 8 40.987 18.784 23.024 1.00 0.00 C ATOM 93 O VAL A 8 39.932 18.464 22.469 1.00 0.00 O ATOM 94 CB VAL A 8 43.208 18.665 21.858 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.724 17.460 21.039 1.00 0.00 C ATOM 96 CG2 VAL A 8 44.224 19.413 20.998 1.00 0.00 C ATOM 0 H VAL A 8 43.451 20.629 23.463 1.00 0.00 H new ATOM 0 HA VAL A 8 41.654 20.006 21.363 1.00 0.00 H new ATOM 0 HB VAL A 8 43.666 18.324 22.787 1.00 0.00 H new ATOM 0 HG11 VAL A 8 43.578 16.843 20.760 1.00 0.00 H new ATOM 0 HG12 VAL A 8 42.029 16.869 21.636 1.00 0.00 H new ATOM 0 HG13 VAL A 8 42.220 17.811 20.138 1.00 0.00 H new ATOM 0 HG21 VAL A 8 45.029 18.735 20.714 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.734 19.790 20.101 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.636 20.248 21.565 1.00 0.00 H new ATOM 106 N LEU A 9 41.220 18.476 24.308 1.00 0.00 N ATOM 107 CA LEU A 9 40.251 17.755 25.167 1.00 0.00 C ATOM 108 C LEU A 9 38.942 18.570 25.213 1.00 0.00 C ATOM 109 O LEU A 9 37.859 17.999 25.115 1.00 0.00 O ATOM 110 CB LEU A 9 40.835 17.525 26.566 1.00 0.00 C ATOM 111 CG LEU A 9 41.839 16.355 26.620 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.797 16.501 27.803 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.116 15.015 26.761 1.00 0.00 C ATOM 0 H LEU A 9 42.087 18.718 24.788 1.00 0.00 H new ATOM 0 HA LEU A 9 40.039 16.769 24.754 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.331 18.436 26.900 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.022 17.330 27.265 1.00 0.00 H new ATOM 0 HG LEU A 9 42.399 16.380 25.685 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.492 15.661 27.814 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.355 17.433 27.707 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.228 16.513 28.733 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.848 14.208 26.797 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.529 15.013 27.680 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.454 14.867 25.908 1.00 0.00 H new ATOM 125 N GLY A 10 39.041 19.901 25.280 1.00 0.00 N ATOM 126 CA GLY A 10 37.892 20.806 25.272 1.00 0.00 C ATOM 127 C GLY A 10 37.041 20.612 24.000 1.00 0.00 C ATOM 128 O GLY A 10 35.816 20.575 24.106 1.00 0.00 O ATOM 0 H GLY A 10 39.936 20.386 25.342 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.278 20.627 26.155 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.238 21.838 25.328 1.00 0.00 H new ATOM 132 N LYS A 11 37.672 20.419 22.835 1.00 0.00 N ATOM 133 CA LYS A 11 36.959 20.157 21.571 1.00 0.00 C ATOM 134 C LYS A 11 36.196 18.840 21.635 1.00 0.00 C ATOM 135 O LYS A 11 35.048 18.798 21.199 1.00 0.00 O ATOM 136 CB LYS A 11 37.893 20.143 20.343 1.00 0.00 C ATOM 137 CG LYS A 11 38.752 21.395 20.125 1.00 0.00 C ATOM 138 CD LYS A 11 37.946 22.698 20.070 1.00 0.00 C ATOM 139 CE LYS A 11 38.915 23.841 19.768 1.00 0.00 C ATOM 140 NZ LYS A 11 38.230 25.153 19.718 1.00 0.00 N ATOM 0 H LYS A 11 38.687 20.439 22.738 1.00 0.00 H new ATOM 0 HA LYS A 11 36.260 20.984 21.448 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.558 19.283 20.429 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.284 19.987 19.452 1.00 0.00 H new ATOM 0 HG2 LYS A 11 39.485 21.466 20.929 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.309 21.284 19.195 1.00 0.00 H new ATOM 0 HD2 LYS A 11 37.176 22.638 19.301 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.436 22.871 21.018 1.00 0.00 H new ATOM 0 HE2 LYS A 11 39.693 23.867 20.531 1.00 0.00 H new ATOM 0 HE3 LYS A 11 39.410 23.654 18.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.924 25.899 19.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.505 25.138 18.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.779 25.345 20.636 1.00 0.00 H new ATOM 154 N LEU A 12 36.811 17.782 22.178 1.00 0.00 N ATOM 155 CA LEU A 12 36.143 16.477 22.341 1.00 0.00 C ATOM 156 C LEU A 12 34.880 16.658 23.199 1.00 0.00 C ATOM 157 O LEU A 12 33.813 16.167 22.824 1.00 0.00 O ATOM 158 CB LEU A 12 37.108 15.436 22.930 1.00 0.00 C ATOM 159 CG LEU A 12 38.257 15.028 21.990 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.234 14.112 22.728 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.751 14.274 20.757 1.00 0.00 C ATOM 0 H LEU A 12 37.774 17.801 22.514 1.00 0.00 H new ATOM 0 HA LEU A 12 35.839 16.096 21.366 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.533 15.833 23.852 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.541 14.545 23.199 1.00 0.00 H new ATOM 0 HG LEU A 12 38.745 15.949 21.669 1.00 0.00 H new ATOM 0 HD11 LEU A 12 40.044 13.828 22.056 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.645 14.637 23.590 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.710 13.217 23.064 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.596 14.006 20.122 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.232 13.369 21.072 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.065 14.910 20.198 1.00 0.00 H new ATOM 173 N SER A 13 34.994 17.384 24.317 1.00 0.00 N ATOM 174 CA SER A 13 33.864 17.673 25.208 1.00 0.00 C ATOM 175 C SER A 13 32.776 18.426 24.434 1.00 0.00 C ATOM 176 O SER A 13 31.621 18.034 24.504 1.00 0.00 O ATOM 177 CB SER A 13 34.310 18.484 26.428 1.00 0.00 C ATOM 178 OG SER A 13 35.334 17.809 27.136 1.00 0.00 O ATOM 0 H SER A 13 35.876 17.789 24.631 1.00 0.00 H new ATOM 0 HA SER A 13 33.461 16.727 25.570 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.668 19.463 26.108 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.459 18.655 27.087 1.00 0.00 H new ATOM 0 HG SER A 13 36.160 17.822 26.608 1.00 0.00 H new ATOM 184 N GLN A 14 33.137 19.462 23.665 1.00 0.00 N ATOM 185 CA GLN A 14 32.193 20.225 22.838 1.00 0.00 C ATOM 186 C GLN A 14 31.453 19.348 21.808 1.00 0.00 C ATOM 187 O GLN A 14 30.235 19.467 21.693 1.00 0.00 O ATOM 188 CB GLN A 14 32.901 21.376 22.098 1.00 0.00 C ATOM 189 CG GLN A 14 33.295 22.566 22.984 1.00 0.00 C ATOM 190 CD GLN A 14 33.964 23.658 22.154 1.00 0.00 C ATOM 191 OE1 GLN A 14 35.172 23.844 22.155 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.205 24.417 21.392 1.00 0.00 N ATOM 0 H GLN A 14 34.098 19.796 23.599 1.00 0.00 H new ATOM 0 HA GLN A 14 31.456 20.629 23.531 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.799 20.984 21.620 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.247 21.734 21.303 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.410 22.968 23.477 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.973 22.232 23.769 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.195 24.277 21.378 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.627 25.145 20.816 1.00 0.00 H new ATOM 201 N GLU A 15 32.165 18.498 21.054 1.00 0.00 N ATOM 202 CA GLU A 15 31.580 17.591 20.051 1.00 0.00 C ATOM 203 C GLU A 15 30.541 16.640 20.661 1.00 0.00 C ATOM 204 O GLU A 15 29.431 16.532 20.139 1.00 0.00 O ATOM 205 CB GLU A 15 32.665 16.815 19.279 1.00 0.00 C ATOM 206 CG GLU A 15 33.488 17.663 18.289 1.00 0.00 C ATOM 207 CD GLU A 15 32.663 18.306 17.160 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.792 17.647 16.549 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.837 19.520 16.898 1.00 0.00 O ATOM 0 H GLU A 15 33.180 18.419 21.124 1.00 0.00 H new ATOM 0 HA GLU A 15 31.053 18.221 19.334 1.00 0.00 H new ATOM 0 HB2 GLU A 15 33.346 16.359 19.998 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.189 16.002 18.731 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.999 18.451 18.842 1.00 0.00 H new ATOM 0 HG3 GLU A 15 34.259 17.034 17.845 1.00 0.00 H new ATOM 216 N LEU A 16 30.866 15.980 21.778 1.00 0.00 N ATOM 217 CA LEU A 16 29.924 15.092 22.467 1.00 0.00 C ATOM 218 C LEU A 16 28.772 15.881 23.110 1.00 0.00 C ATOM 219 O LEU A 16 27.609 15.514 22.948 1.00 0.00 O ATOM 220 CB LEU A 16 30.673 14.239 23.509 1.00 0.00 C ATOM 221 CG LEU A 16 31.716 13.269 22.916 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.422 12.522 24.050 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.088 12.223 21.988 1.00 0.00 C ATOM 0 H LEU A 16 31.780 16.045 22.226 1.00 0.00 H new ATOM 0 HA LEU A 16 29.477 14.425 21.730 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.174 14.905 24.212 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.944 13.663 24.080 1.00 0.00 H new ATOM 0 HG LEU A 16 32.413 13.874 22.336 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.159 11.837 23.631 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.922 13.238 24.702 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.689 11.958 24.626 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.867 11.567 21.599 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.361 11.632 22.545 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.589 12.725 21.159 1.00 0.00 H new ATOM 235 N HIS A 17 29.077 16.976 23.814 1.00 0.00 N ATOM 236 CA HIS A 17 28.101 17.797 24.530 1.00 0.00 C ATOM 237 C HIS A 17 27.012 18.362 23.616 1.00 0.00 C ATOM 238 O HIS A 17 25.829 18.230 23.941 1.00 0.00 O ATOM 239 CB HIS A 17 28.827 18.901 25.307 1.00 0.00 C ATOM 240 CG HIS A 17 27.940 19.727 26.201 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.872 19.264 26.937 1.00 0.00 N ATOM 242 CD2 HIS A 17 28.090 21.060 26.473 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.380 20.303 27.632 1.00 0.00 C ATOM 244 NE2 HIS A 17 27.099 21.408 27.394 1.00 0.00 N ATOM 0 H HIS A 17 30.032 17.322 23.902 1.00 0.00 H new ATOM 0 HA HIS A 17 27.578 17.153 25.237 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.609 18.445 25.914 1.00 0.00 H new ATOM 0 HB3 HIS A 17 29.321 19.563 24.596 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.835 21.720 26.054 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.525 20.254 28.290 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.951 22.329 27.807 1.00 0.00 H new ATOM 252 N LYS A 18 27.359 18.932 22.441 1.00 0.00 N ATOM 253 CA LYS A 18 26.338 19.457 21.505 1.00 0.00 C ATOM 254 C LYS A 18 25.354 18.369 21.067 1.00 0.00 C ATOM 255 O LYS A 18 24.159 18.645 20.975 1.00 0.00 O ATOM 256 CB LYS A 18 26.937 20.239 20.319 1.00 0.00 C ATOM 257 CG LYS A 18 27.768 19.411 19.329 1.00 0.00 C ATOM 258 CD LYS A 18 28.326 20.265 18.167 1.00 0.00 C ATOM 259 CE LYS A 18 29.605 19.596 17.650 1.00 0.00 C ATOM 260 NZ LYS A 18 30.236 20.275 16.496 1.00 0.00 N ATOM 0 H LYS A 18 28.321 19.040 22.121 1.00 0.00 H new ATOM 0 HA LYS A 18 25.763 20.194 22.065 1.00 0.00 H new ATOM 0 HB2 LYS A 18 26.123 20.715 19.773 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.565 21.037 20.714 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.595 18.939 19.859 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.151 18.609 18.923 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.590 20.346 17.367 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.539 21.278 18.508 1.00 0.00 H new ATOM 0 HE2 LYS A 18 30.328 19.547 18.465 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.373 18.569 17.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 31.262 20.341 16.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.051 19.731 15.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.838 21.231 16.396 1.00 0.00 H new ATOM 274 N LEU A 19 25.816 17.132 20.832 1.00 0.00 N ATOM 275 CA LEU A 19 24.949 16.009 20.468 1.00 0.00 C ATOM 276 C LEU A 19 24.028 15.570 21.622 1.00 0.00 C ATOM 277 O LEU A 19 22.962 15.009 21.367 1.00 0.00 O ATOM 278 CB LEU A 19 25.784 14.851 19.903 1.00 0.00 C ATOM 279 CG LEU A 19 26.434 15.160 18.541 1.00 0.00 C ATOM 280 CD1 LEU A 19 27.349 14.010 18.122 1.00 0.00 C ATOM 281 CD2 LEU A 19 25.403 15.355 17.425 1.00 0.00 C ATOM 0 H LEU A 19 26.804 16.885 20.890 1.00 0.00 H new ATOM 0 HA LEU A 19 24.277 16.350 19.681 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.566 14.596 20.619 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.147 13.972 19.800 1.00 0.00 H new ATOM 0 HG LEU A 19 26.991 16.087 18.674 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.803 14.239 17.158 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.131 13.877 18.869 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.766 13.093 18.040 1.00 0.00 H new ATOM 0 HD21 LEU A 19 25.917 15.570 16.488 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.811 14.447 17.314 1.00 0.00 H new ATOM 0 HD23 LEU A 19 24.746 16.187 17.678 1.00 0.00 H new ATOM 293 N GLN A 20 24.369 15.874 22.881 1.00 0.00 N ATOM 294 CA GLN A 20 23.541 15.555 24.049 1.00 0.00 C ATOM 295 C GLN A 20 22.507 16.660 24.288 1.00 0.00 C ATOM 296 O GLN A 20 21.400 16.356 24.724 1.00 0.00 O ATOM 297 CB GLN A 20 24.423 15.423 25.304 1.00 0.00 C ATOM 298 CG GLN A 20 25.363 14.202 25.276 1.00 0.00 C ATOM 299 CD GLN A 20 26.324 14.176 26.466 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.820 15.189 26.931 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.616 13.017 27.021 1.00 0.00 N ATOM 0 H GLN A 20 25.237 16.354 23.119 1.00 0.00 H new ATOM 0 HA GLN A 20 23.030 14.612 23.856 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.021 16.328 25.414 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.781 15.356 26.183 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.768 13.289 25.274 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.937 14.210 24.349 1.00 0.00 H new ATOM 0 HE21 GLN A 20 26.213 12.157 26.649 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.245 12.980 27.823 1.00 0.00 H new ATOM 310 N THR A 21 22.810 17.929 23.972 1.00 0.00 N ATOM 311 CA THR A 21 21.871 19.052 24.117 1.00 0.00 C ATOM 312 C THR A 21 20.913 19.244 22.939 1.00 0.00 C ATOM 313 O THR A 21 19.746 19.565 23.172 1.00 0.00 O ATOM 314 CB THR A 21 22.605 20.374 24.390 1.00 0.00 C ATOM 315 OG1 THR A 21 23.505 20.686 23.356 1.00 0.00 O ATOM 316 CG2 THR A 21 23.396 20.336 25.699 1.00 0.00 C ATOM 0 H THR A 21 23.721 18.206 23.606 1.00 0.00 H new ATOM 0 HA THR A 21 21.261 18.775 24.977 1.00 0.00 H new ATOM 0 HB THR A 21 21.826 21.134 24.456 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.492 19.972 22.684 1.00 0.00 H new ATOM 0 HG21 THR A 21 23.898 21.292 25.849 1.00 0.00 H new ATOM 0 HG22 THR A 21 22.716 20.149 26.530 1.00 0.00 H new ATOM 0 HG23 THR A 21 24.139 19.540 25.652 1.00 0.00 H new ATOM 324 N TYR A 22 21.362 19.024 21.691 1.00 0.00 N ATOM 325 CA TYR A 22 20.554 19.183 20.466 1.00 0.00 C ATOM 326 C TYR A 22 19.152 18.527 20.574 1.00 0.00 C ATOM 327 O TYR A 22 18.170 19.200 20.252 1.00 0.00 O ATOM 328 CB TYR A 22 21.356 18.757 19.228 1.00 0.00 C ATOM 329 CG TYR A 22 20.910 19.374 17.916 1.00 0.00 C ATOM 330 CD1 TYR A 22 19.949 18.730 17.108 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.520 20.563 17.462 1.00 0.00 C ATOM 332 CE1 TYR A 22 19.585 19.283 15.864 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.179 21.099 16.206 1.00 0.00 C ATOM 334 CZ TYR A 22 20.200 20.469 15.411 1.00 0.00 C ATOM 335 OH TYR A 22 19.859 21.003 14.212 1.00 0.00 O ATOM 0 H TYR A 22 22.318 18.724 21.500 1.00 0.00 H new ATOM 0 HA TYR A 22 20.336 20.244 20.344 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.404 19.010 19.391 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.301 17.672 19.137 1.00 0.00 H new ATOM 0 HD1 TYR A 22 19.491 17.811 17.444 1.00 0.00 H new ATOM 0 HD2 TYR A 22 22.251 21.063 18.080 1.00 0.00 H new ATOM 0 HE1 TYR A 22 18.835 18.798 15.257 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.668 21.994 15.851 1.00 0.00 H new ATOM 0 HH TYR A 22 20.379 21.819 14.058 1.00 0.00 H new ATOM 345 N PRO A 23 19.004 17.267 21.062 1.00 0.00 N ATOM 346 CA PRO A 23 17.715 16.574 21.233 1.00 0.00 C ATOM 347 C PRO A 23 16.723 17.247 22.219 1.00 0.00 C ATOM 348 O PRO A 23 15.600 16.759 22.369 1.00 0.00 O ATOM 349 CB PRO A 23 18.044 15.175 21.738 1.00 0.00 C ATOM 350 CG PRO A 23 19.480 14.951 21.298 1.00 0.00 C ATOM 351 CD PRO A 23 20.070 16.347 21.427 1.00 0.00 C ATOM 0 HA PRO A 23 17.204 16.590 20.270 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.944 15.108 22.821 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.375 14.429 21.310 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.994 14.230 21.934 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.540 14.575 20.277 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.415 16.533 22.444 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.932 16.469 20.771 1.00 0.00 H new ATOM 359 N ARG A 24 17.110 18.350 22.883 1.00 0.00 N ATOM 360 CA ARG A 24 16.274 19.128 23.818 1.00 0.00 C ATOM 361 C ARG A 24 16.312 20.640 23.518 1.00 0.00 C ATOM 362 O ARG A 24 15.334 21.320 23.811 1.00 0.00 O ATOM 363 CB ARG A 24 16.695 18.837 25.262 1.00 0.00 C ATOM 364 CG ARG A 24 15.610 19.110 26.324 1.00 0.00 C ATOM 365 CD ARG A 24 14.463 18.088 26.253 1.00 0.00 C ATOM 366 NE ARG A 24 13.542 18.167 27.407 1.00 0.00 N ATOM 367 CZ ARG A 24 12.390 18.814 27.503 1.00 0.00 C ATOM 368 NH1 ARG A 24 11.976 19.662 26.603 1.00 0.00 N ATOM 369 NH2 ARG A 24 11.613 18.611 28.528 1.00 0.00 N ATOM 0 H ARG A 24 18.047 18.739 22.781 1.00 0.00 H new ATOM 0 HA ARG A 24 15.239 18.813 23.681 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.997 17.792 25.333 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.572 19.439 25.497 1.00 0.00 H new ATOM 0 HG2 ARG A 24 16.059 19.082 27.317 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.210 20.114 26.183 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.899 18.248 25.334 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.883 17.083 26.199 1.00 0.00 H new ATOM 0 HE ARG A 24 13.832 17.655 28.240 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.548 19.852 25.780 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.080 20.136 26.722 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.891 17.954 29.257 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.726 19.109 28.602 1.00 0.00 H new ATOM 383 N THR A 25 17.395 21.150 22.929 1.00 0.00 N ATOM 384 CA THR A 25 17.584 22.549 22.509 1.00 0.00 C ATOM 385 C THR A 25 18.594 22.646 21.355 1.00 0.00 C ATOM 386 O THR A 25 19.789 22.407 21.525 1.00 0.00 O ATOM 387 CB THR A 25 17.966 23.441 23.700 1.00 0.00 C ATOM 388 OG1 THR A 25 18.077 24.782 23.276 1.00 0.00 O ATOM 389 CG2 THR A 25 19.249 23.090 24.462 1.00 0.00 C ATOM 0 H THR A 25 18.209 20.572 22.719 1.00 0.00 H new ATOM 0 HA THR A 25 16.633 22.923 22.131 1.00 0.00 H new ATOM 0 HB THR A 25 17.153 23.269 24.405 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.319 25.347 24.039 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.395 23.801 25.275 1.00 0.00 H new ATOM 0 HG22 THR A 25 19.165 22.083 24.871 1.00 0.00 H new ATOM 0 HG23 THR A 25 20.100 23.136 23.782 1.00 0.00 H new ATOM 397 N ASN A 26 18.101 22.977 20.157 1.00 0.00 N ATOM 398 CA ASN A 26 18.911 23.175 18.936 1.00 0.00 C ATOM 399 C ASN A 26 19.021 24.667 18.572 1.00 0.00 C ATOM 400 O ASN A 26 20.073 25.145 18.156 1.00 0.00 O ATOM 401 CB ASN A 26 18.360 22.303 17.790 1.00 0.00 C ATOM 402 CG ASN A 26 16.904 22.538 17.429 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.481 23.630 17.091 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.082 21.520 17.498 1.00 0.00 N ATOM 0 H ASN A 26 17.104 23.120 19.999 1.00 0.00 H new ATOM 0 HA ASN A 26 19.933 22.845 19.125 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.968 22.475 16.902 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.484 21.255 18.063 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.096 21.645 17.270 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.428 20.603 17.780 1.00 0.00 H new ATOM 411 N THR A 27 17.930 25.403 18.787 1.00 0.00 N ATOM 412 CA THR A 27 17.706 26.843 18.571 1.00 0.00 C ATOM 413 C THR A 27 16.652 27.303 19.599 1.00 0.00 C ATOM 414 O THR A 27 15.969 26.462 20.192 1.00 0.00 O ATOM 415 CB THR A 27 17.218 27.138 17.153 1.00 0.00 C ATOM 416 OG1 THR A 27 16.053 26.404 16.833 1.00 0.00 O ATOM 417 CG2 THR A 27 18.254 26.834 16.067 1.00 0.00 C ATOM 0 H THR A 27 17.088 24.962 19.157 1.00 0.00 H new ATOM 0 HA THR A 27 18.646 27.380 18.698 1.00 0.00 H new ATOM 0 HB THR A 27 17.016 28.209 17.162 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.233 25.446 16.930 1.00 0.00 H new ATOM 0 HG21 THR A 27 17.835 27.068 15.088 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.145 27.439 16.235 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.521 25.778 16.104 1.00 0.00 H new ATOM 425 N GLY A 28 16.494 28.616 19.818 1.00 0.00 N ATOM 426 CA GLY A 28 15.467 29.147 20.724 1.00 0.00 C ATOM 427 C GLY A 28 15.883 30.353 21.580 1.00 0.00 C ATOM 428 O GLY A 28 15.288 31.420 21.454 1.00 0.00 O ATOM 0 H GLY A 28 17.069 29.334 19.376 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.598 29.431 20.130 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.149 28.345 21.391 1.00 0.00 H new ATOM 432 N SER A 29 16.858 30.202 22.475 1.00 0.00 N ATOM 433 CA SER A 29 17.280 31.298 23.379 1.00 0.00 C ATOM 434 C SER A 29 18.763 31.221 23.755 1.00 0.00 C ATOM 435 O SER A 29 19.139 30.639 24.775 1.00 0.00 O ATOM 436 CB SER A 29 16.409 31.314 24.642 1.00 0.00 C ATOM 437 OG SER A 29 15.048 31.495 24.293 1.00 0.00 O ATOM 0 H SER A 29 17.378 29.334 22.602 1.00 0.00 H new ATOM 0 HA SER A 29 17.142 32.230 22.831 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.531 30.379 25.189 1.00 0.00 H new ATOM 0 HB3 SER A 29 16.732 32.116 25.306 1.00 0.00 H new ATOM 0 HG SER A 29 14.500 31.502 25.106 1.00 0.00 H new ATOM 443 N GLY A 30 19.599 31.842 22.920 1.00 0.00 N ATOM 444 CA GLY A 30 21.058 31.869 23.029 1.00 0.00 C ATOM 445 C GLY A 30 21.697 32.004 21.637 1.00 0.00 C ATOM 446 O GLY A 30 21.054 32.477 20.703 1.00 0.00 O ATOM 0 H GLY A 30 19.260 32.364 22.112 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.367 32.702 23.660 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.410 30.957 23.511 1.00 0.00 H new ATOM 450 N THR A 31 22.969 31.629 21.498 1.00 0.00 N ATOM 451 CA THR A 31 23.725 31.665 20.230 1.00 0.00 C ATOM 452 C THR A 31 24.369 30.290 19.986 1.00 0.00 C ATOM 453 O THR A 31 25.460 30.038 20.493 1.00 0.00 O ATOM 454 CB THR A 31 24.684 32.877 20.153 1.00 0.00 C ATOM 455 OG1 THR A 31 25.383 32.883 18.929 1.00 0.00 O ATOM 456 CG2 THR A 31 25.717 33.017 21.270 1.00 0.00 C ATOM 0 H THR A 31 23.523 31.281 22.281 1.00 0.00 H new ATOM 0 HA THR A 31 23.048 31.839 19.394 1.00 0.00 H new ATOM 0 HB THR A 31 24.005 33.723 20.261 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.983 33.657 18.899 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.323 33.906 21.095 1.00 0.00 H new ATOM 0 HG22 THR A 31 25.206 33.109 22.229 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.359 32.136 21.284 1.00 0.00 H new ATOM 464 N PRO A 32 23.723 29.372 19.228 1.00 0.00 N ATOM 465 CA PRO A 32 24.231 28.010 18.952 1.00 0.00 C ATOM 466 C PRO A 32 25.602 27.907 18.242 1.00 0.00 C ATOM 467 O PRO A 32 26.123 26.800 18.104 1.00 0.00 O ATOM 468 CB PRO A 32 23.137 27.343 18.096 1.00 0.00 C ATOM 469 CG PRO A 32 21.868 28.146 18.383 1.00 0.00 C ATOM 470 CD PRO A 32 22.415 29.557 18.596 1.00 0.00 C ATOM 0 HA PRO A 32 24.424 27.524 19.908 1.00 0.00 H new ATOM 0 HB2 PRO A 32 23.392 27.372 17.037 1.00 0.00 H new ATOM 0 HB3 PRO A 32 23.010 26.294 18.364 1.00 0.00 H new ATOM 0 HG2 PRO A 32 21.164 28.104 17.552 1.00 0.00 H new ATOM 0 HG3 PRO A 32 21.344 27.776 19.264 1.00 0.00 H new ATOM 0 HD2 PRO A 32 22.507 30.090 17.650 1.00 0.00 H new ATOM 0 HD3 PRO A 32 21.751 30.145 19.230 1.00 0.00 H new HETATM 478 N NH2 A 33 26.187 29.008 17.768 1.00 0.00 N TER 481 NH2 A 33