USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 224 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 10 ASN : amide:sc= 0.0331 X(o=0.033,f=0.0052) USER MOD Set 1.2: A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 69:sc= 0.0583 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 60:sc= 0.228 USER MOD Single : A 21 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0284) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.106 X(o=-0.11,f=-0.15) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 44:sc= 0.315 USER MOD ----------------------------------------------------------------- ATOM 28 N GLU A 3 10.305 9.034 2.173 1.00 0.00 N ATOM 29 CA GLU A 3 10.077 7.930 1.246 1.00 0.00 C ATOM 30 C GLU A 3 8.912 8.316 0.335 1.00 0.00 C ATOM 31 O GLU A 3 7.761 7.942 0.556 1.00 0.00 O ATOM 32 CB GLU A 3 9.869 6.628 2.017 1.00 0.00 C ATOM 33 CG GLU A 3 9.918 5.383 1.112 1.00 0.00 C ATOM 34 CD GLU A 3 9.830 4.059 1.882 1.00 0.00 C ATOM 35 OE1 GLU A 3 10.096 4.068 3.104 1.00 0.00 O ATOM 36 OE2 GLU A 3 9.505 3.043 1.229 1.00 0.00 O ATOM 0 HA GLU A 3 10.944 7.747 0.611 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.635 6.541 2.788 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.906 6.663 2.527 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.098 5.432 0.396 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.844 5.398 0.537 1.00 0.00 H new ATOM 43 N SER A 4 9.250 9.134 -0.664 1.00 0.00 N ATOM 44 CA SER A 4 8.321 9.844 -1.534 1.00 0.00 C ATOM 45 C SER A 4 7.746 8.899 -2.595 1.00 0.00 C ATOM 46 O SER A 4 8.242 8.812 -3.718 1.00 0.00 O ATOM 47 CB SER A 4 9.010 11.074 -2.142 1.00 0.00 C ATOM 48 OG SER A 4 8.075 11.868 -2.844 1.00 0.00 O ATOM 0 H SER A 4 10.225 9.326 -0.896 1.00 0.00 H new ATOM 0 HA SER A 4 7.475 10.204 -0.949 1.00 0.00 H new ATOM 0 HB2 SER A 4 9.477 11.664 -1.353 1.00 0.00 H new ATOM 0 HB3 SER A 4 9.805 10.757 -2.816 1.00 0.00 H new ATOM 0 HG SER A 4 7.458 12.286 -2.208 1.00 0.00 H new ATOM 54 N GLY A 5 6.671 8.212 -2.204 1.00 0.00 N ATOM 55 CA GLY A 5 5.845 7.339 -3.015 1.00 0.00 C ATOM 56 C GLY A 5 4.410 7.565 -2.542 1.00 0.00 C ATOM 57 O GLY A 5 4.031 6.831 -1.640 1.00 0.00 O ATOM 0 H GLY A 5 6.338 8.260 -1.241 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.949 7.575 -4.074 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.138 6.297 -2.890 1.00 0.00 H new ATOM 61 N PRO A 6 3.659 8.568 -3.072 1.00 0.00 N ATOM 62 CA PRO A 6 2.438 9.188 -2.504 1.00 0.00 C ATOM 63 C PRO A 6 1.221 8.296 -2.175 1.00 0.00 C ATOM 64 O PRO A 6 0.141 8.797 -1.869 1.00 0.00 O ATOM 65 CB PRO A 6 2.054 10.325 -3.460 1.00 0.00 C ATOM 66 CG PRO A 6 3.397 10.735 -4.052 1.00 0.00 C ATOM 67 CD PRO A 6 4.120 9.395 -4.175 1.00 0.00 C ATOM 0 HA PRO A 6 2.710 9.511 -1.499 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.358 9.989 -4.229 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.574 11.151 -2.935 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.283 11.226 -5.018 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.933 11.428 -3.404 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.898 8.922 -5.132 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.200 9.533 -4.130 1.00 0.00 H new ATOM 75 N CYS A 7 1.436 6.982 -2.139 1.00 0.00 N ATOM 76 CA CYS A 7 0.991 6.066 -1.079 1.00 0.00 C ATOM 77 C CYS A 7 1.539 6.442 0.320 1.00 0.00 C ATOM 78 O CYS A 7 1.131 5.878 1.326 1.00 0.00 O ATOM 79 CB CYS A 7 1.459 4.681 -1.544 1.00 0.00 C ATOM 80 SG CYS A 7 0.994 3.235 -0.580 1.00 0.00 S ATOM 0 H CYS A 7 1.948 6.501 -2.879 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.090 6.107 -0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.090 4.533 -2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.547 4.703 -1.600 1.00 0.00 H new ATOM 85 N CYS A 8 2.424 7.435 0.395 1.00 0.00 N ATOM 86 CA CYS A 8 2.699 8.294 1.537 1.00 0.00 C ATOM 87 C CYS A 8 1.779 9.531 1.432 1.00 0.00 C ATOM 88 O CYS A 8 0.806 9.544 0.678 1.00 0.00 O ATOM 89 CB CYS A 8 4.211 8.637 1.510 1.00 0.00 C ATOM 90 SG CYS A 8 5.256 7.633 2.595 1.00 0.00 S ATOM 0 H CYS A 8 3.010 7.675 -0.404 1.00 0.00 H new ATOM 0 HA CYS A 8 2.489 7.819 2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.572 8.531 0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.333 9.685 1.784 1.00 0.00 H new ATOM 95 N ARG A 9 2.088 10.593 2.180 1.00 0.00 N ATOM 96 CA ARG A 9 1.575 11.935 1.944 1.00 0.00 C ATOM 97 C ARG A 9 2.378 12.502 0.774 1.00 0.00 C ATOM 98 O ARG A 9 1.990 12.399 -0.389 1.00 0.00 O ATOM 99 CB ARG A 9 1.681 12.781 3.229 1.00 0.00 C ATOM 100 CG ARG A 9 0.479 12.595 4.157 1.00 0.00 C ATOM 101 CD ARG A 9 0.286 11.149 4.626 1.00 0.00 C ATOM 102 NE ARG A 9 -0.814 11.024 5.597 1.00 0.00 N ATOM 103 CZ ARG A 9 -0.704 10.811 6.923 1.00 0.00 C ATOM 104 NH1 ARG A 9 0.488 10.744 7.538 1.00 0.00 N ATOM 105 NH2 ARG A 9 -1.819 10.663 7.652 1.00 0.00 N ATOM 0 H ARG A 9 2.715 10.538 2.982 1.00 0.00 H new ATOM 0 HA ARG A 9 0.516 11.937 1.687 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.592 12.512 3.763 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.768 13.834 2.960 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.600 13.238 5.029 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.423 12.924 3.641 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.083 10.513 3.764 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.210 10.788 5.077 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.761 11.108 5.226 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.347 10.856 6.999 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.534 10.581 8.544 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.733 10.712 7.202 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.754 10.501 8.657 1.00 0.00 H new ATOM 119 N ASN A 10 3.535 13.042 1.140 1.00 0.00 N ATOM 120 CA ASN A 10 4.664 13.443 0.311 1.00 0.00 C ATOM 121 C ASN A 10 5.938 12.696 0.753 1.00 0.00 C ATOM 122 O ASN A 10 6.873 12.536 -0.029 1.00 0.00 O ATOM 123 CB ASN A 10 4.848 14.959 0.478 1.00 0.00 C ATOM 124 CG ASN A 10 5.573 15.612 -0.704 1.00 0.00 C ATOM 125 OD1 ASN A 10 4.957 16.324 -1.495 1.00 0.00 O ATOM 126 ND2 ASN A 10 6.883 15.378 -0.826 1.00 0.00 N ATOM 0 H ASN A 10 3.724 13.228 2.125 1.00 0.00 H new ATOM 0 HA ASN A 10 4.478 13.197 -0.734 1.00 0.00 H new ATOM 0 HB2 ASN A 10 3.871 15.426 0.600 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.409 15.152 1.392 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.406 15.796 -1.595 1.00 0.00 H new ATOM 0 HD22 ASN A 10 7.360 14.782 -0.150 1.00 0.00 H new ATOM 133 N CYS A 11 5.966 12.295 2.032 1.00 0.00 N ATOM 134 CA CYS A 11 7.096 11.810 2.815 1.00 0.00 C ATOM 135 C CYS A 11 6.621 10.826 3.899 1.00 0.00 C ATOM 136 O CYS A 11 7.416 10.003 4.353 1.00 0.00 O ATOM 137 CB CYS A 11 7.778 13.005 3.508 1.00 0.00 C ATOM 138 SG CYS A 11 8.603 14.210 2.437 1.00 0.00 S ATOM 0 H CYS A 11 5.113 12.306 2.591 1.00 0.00 H new ATOM 0 HA CYS A 11 7.791 11.302 2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.026 13.532 4.095 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.515 12.615 4.210 1.00 0.00 H new ATOM 0 HG CYS A 11 9.124 15.153 3.165 1.00 0.00 H new ATOM 143 N LYS A 12 5.362 10.956 4.360 1.00 0.00 N ATOM 144 CA LYS A 12 4.863 10.410 5.614 1.00 0.00 C ATOM 145 C LYS A 12 3.913 9.256 5.302 1.00 0.00 C ATOM 146 O LYS A 12 3.074 9.354 4.414 1.00 0.00 O ATOM 147 CB LYS A 12 4.151 11.504 6.433 1.00 0.00 C ATOM 148 CG LYS A 12 4.965 12.797 6.619 1.00 0.00 C ATOM 149 CD LYS A 12 6.338 12.563 7.269 1.00 0.00 C ATOM 150 CE LYS A 12 7.068 13.894 7.492 1.00 0.00 C ATOM 151 NZ LYS A 12 8.410 13.687 8.064 1.00 0.00 N ATOM 0 H LYS A 12 4.646 11.465 3.842 1.00 0.00 H new ATOM 0 HA LYS A 12 5.695 10.041 6.213 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.209 11.751 5.943 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.904 11.101 7.415 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.107 13.272 5.648 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.394 13.493 7.234 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.212 12.048 8.221 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.941 11.914 6.633 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.154 14.426 6.544 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.481 14.525 8.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.875 14.607 8.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.326 13.201 8.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.978 13.106 7.415 1.00 0.00 H new ATOM 165 N PHE A 13 4.058 8.148 6.025 1.00 0.00 N ATOM 166 CA PHE A 13 3.354 6.897 5.763 1.00 0.00 C ATOM 167 C PHE A 13 1.841 7.054 5.973 1.00 0.00 C ATOM 168 O PHE A 13 1.420 7.632 6.976 1.00 0.00 O ATOM 169 CB PHE A 13 3.947 5.790 6.645 1.00 0.00 C ATOM 170 CG PHE A 13 5.453 5.638 6.497 1.00 0.00 C ATOM 171 CD1 PHE A 13 5.972 5.064 5.319 1.00 0.00 C ATOM 172 CD2 PHE A 13 6.330 6.254 7.419 1.00 0.00 C ATOM 173 CE1 PHE A 13 7.342 5.191 5.013 1.00 0.00 C ATOM 174 CE2 PHE A 13 7.716 6.291 7.159 1.00 0.00 C ATOM 175 CZ PHE A 13 8.220 5.774 5.948 1.00 0.00 C ATOM 0 H PHE A 13 4.684 8.095 6.829 1.00 0.00 H new ATOM 0 HA PHE A 13 3.491 6.618 4.718 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.712 6.002 7.688 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.468 4.843 6.397 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.318 4.525 4.649 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.939 6.697 8.323 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.718 4.842 4.063 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.391 6.715 7.888 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.278 5.825 5.737 1.00 0.00 H new ATOM 185 N LEU A 14 1.024 6.534 5.038 1.00 0.00 N ATOM 186 CA LEU A 14 -0.430 6.514 5.159 1.00 0.00 C ATOM 187 C LEU A 14 -0.874 5.573 6.283 1.00 0.00 C ATOM 188 O LEU A 14 -0.079 4.924 6.965 1.00 0.00 O ATOM 189 CB LEU A 14 -1.111 6.142 3.816 1.00 0.00 C ATOM 190 CG LEU A 14 -1.054 7.229 2.744 1.00 0.00 C ATOM 191 CD1 LEU A 14 -1.563 6.763 1.369 1.00 0.00 C ATOM 192 CD2 LEU A 14 -1.920 8.438 3.130 1.00 0.00 C ATOM 0 H LEU A 14 1.366 6.115 4.173 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.751 7.523 5.417 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.640 5.240 3.424 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.155 5.898 4.010 1.00 0.00 H new ATOM 0 HG LEU A 14 0.003 7.487 2.677 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.494 7.586 0.657 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.955 5.929 1.020 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.602 6.444 1.455 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.859 9.194 2.347 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.956 8.121 3.248 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.560 8.858 4.069 1.00 0.00 H new ATOM 204 N LYS A 15 -2.191 5.565 6.467 1.00 0.00 N ATOM 205 CA LYS A 15 -2.911 4.964 7.578 1.00 0.00 C ATOM 206 C LYS A 15 -2.959 3.441 7.408 1.00 0.00 C ATOM 207 O LYS A 15 -3.966 2.906 6.945 1.00 0.00 O ATOM 208 CB LYS A 15 -4.303 5.618 7.668 1.00 0.00 C ATOM 209 CG LYS A 15 -4.196 7.072 8.165 1.00 0.00 C ATOM 210 CD LYS A 15 -5.469 7.885 7.871 1.00 0.00 C ATOM 211 CE LYS A 15 -5.326 8.810 6.651 1.00 0.00 C ATOM 212 NZ LYS A 15 -4.997 8.077 5.416 1.00 0.00 N ATOM 0 H LYS A 15 -2.822 6.008 5.799 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.401 5.144 8.525 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.782 5.598 6.689 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.936 5.044 8.345 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.006 7.074 9.238 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.342 7.554 7.690 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.300 7.200 7.704 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.720 8.484 8.746 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.256 9.359 6.506 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.548 9.548 6.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.912 8.748 4.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.096 7.574 5.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.751 7.391 5.208 1.00 0.00 H new ATOM 226 N GLU A 16 -1.847 2.781 7.790 1.00 0.00 N ATOM 227 CA GLU A 16 -1.547 1.346 7.784 1.00 0.00 C ATOM 228 C GLU A 16 -2.696 0.482 7.251 1.00 0.00 C ATOM 229 O GLU A 16 -3.595 0.108 8.004 1.00 0.00 O ATOM 230 CB GLU A 16 -1.078 0.930 9.192 1.00 0.00 C ATOM 231 CG GLU A 16 -0.660 -0.548 9.276 1.00 0.00 C ATOM 232 CD GLU A 16 0.010 -0.875 10.614 1.00 0.00 C ATOM 233 OE1 GLU A 16 -0.663 -0.685 11.651 1.00 0.00 O ATOM 234 OE2 GLU A 16 1.182 -1.311 10.582 1.00 0.00 O ATOM 0 H GLU A 16 -1.051 3.307 8.150 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.739 1.165 7.075 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.237 1.557 9.488 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.881 1.116 9.906 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.537 -1.182 9.144 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.025 -0.779 8.460 1.00 0.00 H new ATOM 241 N GLY A 17 -2.677 0.227 5.935 1.00 0.00 N ATOM 242 CA GLY A 17 -3.796 -0.310 5.178 1.00 0.00 C ATOM 243 C GLY A 17 -4.409 0.779 4.286 1.00 0.00 C ATOM 244 O GLY A 17 -5.630 0.935 4.285 1.00 0.00 O ATOM 0 H GLY A 17 -1.853 0.397 5.358 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.461 -1.146 4.564 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.552 -0.699 5.860 1.00 0.00 H new ATOM 248 N THR A 18 -3.577 1.513 3.519 1.00 0.00 N ATOM 249 CA THR A 18 -4.008 2.518 2.544 1.00 0.00 C ATOM 250 C THR A 18 -3.412 2.259 1.150 1.00 0.00 C ATOM 251 O THR A 18 -2.227 2.500 0.929 1.00 0.00 O ATOM 252 CB THR A 18 -3.674 3.927 3.019 1.00 0.00 C ATOM 253 OG1 THR A 18 -4.163 4.164 4.326 1.00 0.00 O ATOM 254 CG2 THR A 18 -4.325 4.924 2.056 1.00 0.00 C ATOM 0 H THR A 18 -2.563 1.416 3.567 1.00 0.00 H new ATOM 0 HA THR A 18 -5.091 2.434 2.459 1.00 0.00 H new ATOM 0 HB THR A 18 -2.590 4.043 3.038 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.764 3.519 4.947 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.099 5.941 2.377 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.935 4.766 1.050 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.405 4.776 2.054 1.00 0.00 H new ATOM 262 N ILE A 19 -4.258 1.822 0.207 1.00 0.00 N ATOM 263 CA ILE A 19 -3.906 1.354 -1.138 1.00 0.00 C ATOM 264 C ILE A 19 -3.120 2.404 -1.946 1.00 0.00 C ATOM 265 O ILE A 19 -3.546 3.548 -2.093 1.00 0.00 O ATOM 266 CB ILE A 19 -5.158 0.885 -1.908 1.00 0.00 C ATOM 267 CG1 ILE A 19 -5.913 -0.232 -1.166 1.00 0.00 C ATOM 268 CG2 ILE A 19 -4.846 0.532 -3.376 1.00 0.00 C ATOM 269 CD1 ILE A 19 -7.325 -0.506 -1.700 1.00 0.00 C ATOM 0 H ILE A 19 -5.264 1.784 0.373 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.242 0.499 -1.007 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.841 1.734 -1.946 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.330 -1.151 -1.228 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.982 0.032 -0.111 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.760 0.208 -3.874 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.447 1.410 -3.884 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.110 -0.272 -3.409 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -7.784 -1.307 -1.120 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.929 0.397 -1.613 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.267 -0.804 -2.747 1.00 0.00 H new ATOM 281 N CYS A 20 -2.003 1.945 -2.521 1.00 0.00 N ATOM 282 CA CYS A 20 -1.241 2.568 -3.604 1.00 0.00 C ATOM 283 C CYS A 20 -2.017 2.451 -4.924 1.00 0.00 C ATOM 284 O CYS A 20 -2.476 3.448 -5.480 1.00 0.00 O ATOM 285 CB CYS A 20 0.136 1.886 -3.744 1.00 0.00 C ATOM 286 SG CYS A 20 1.178 2.451 -5.114 1.00 0.00 S ATOM 0 H CYS A 20 -1.580 1.067 -2.219 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.092 3.622 -3.369 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.686 2.031 -2.814 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.023 0.814 -3.856 1.00 0.00 H new ATOM 291 N LYS A 21 -2.109 1.210 -5.417 1.00 0.00 N ATOM 292 CA LYS A 21 -2.615 0.792 -6.718 1.00 0.00 C ATOM 293 C LYS A 21 -3.766 -0.187 -6.486 1.00 0.00 C ATOM 294 O LYS A 21 -3.620 -1.166 -5.754 1.00 0.00 O ATOM 295 CB LYS A 21 -1.468 0.137 -7.508 1.00 0.00 C ATOM 296 CG LYS A 21 -1.882 -0.600 -8.793 1.00 0.00 C ATOM 297 CD LYS A 21 -2.537 0.318 -9.836 1.00 0.00 C ATOM 298 CE LYS A 21 -2.795 -0.419 -11.159 1.00 0.00 C ATOM 299 NZ LYS A 21 -3.731 -1.547 -11.000 1.00 0.00 N ATOM 0 H LYS A 21 -1.804 0.409 -4.864 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.984 1.639 -7.296 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.744 0.909 -7.770 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.957 -0.570 -6.854 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.002 -1.069 -9.234 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.576 -1.401 -8.537 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.479 0.701 -9.443 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.894 1.179 -10.018 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.196 0.282 -11.890 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.850 -0.788 -11.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.939 -1.959 -11.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.302 -2.271 -10.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.613 -1.207 -10.567 1.00 0.00 H new ATOM 419 N ASP A 29 -4.876 -5.264 -4.192 1.00 0.00 N ATOM 420 CA ASP A 29 -4.462 -3.889 -3.915 1.00 0.00 C ATOM 421 C ASP A 29 -3.032 -3.828 -3.339 1.00 0.00 C ATOM 422 O ASP A 29 -2.317 -4.829 -3.408 1.00 0.00 O ATOM 423 CB ASP A 29 -5.514 -3.167 -3.062 1.00 0.00 C ATOM 424 CG ASP A 29 -6.958 -3.424 -3.513 1.00 0.00 C ATOM 425 OD1 ASP A 29 -7.337 -2.872 -4.568 1.00 0.00 O ATOM 426 OD2 ASP A 29 -7.656 -4.175 -2.797 1.00 0.00 O ATOM 0 HA ASP A 29 -4.409 -3.342 -4.856 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.406 -3.482 -2.024 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.319 -2.095 -3.092 1.00 0.00 H new ATOM 431 N ASP A 30 -2.579 -2.665 -2.823 1.00 0.00 N ATOM 432 CA ASP A 30 -1.155 -2.458 -2.500 1.00 0.00 C ATOM 433 C ASP A 30 -0.934 -1.366 -1.437 1.00 0.00 C ATOM 434 O ASP A 30 -0.480 -0.265 -1.728 1.00 0.00 O ATOM 435 CB ASP A 30 -0.378 -2.109 -3.777 1.00 0.00 C ATOM 436 CG ASP A 30 -0.311 -3.228 -4.820 1.00 0.00 C ATOM 437 OD1 ASP A 30 0.481 -4.170 -4.600 1.00 0.00 O ATOM 438 OD2 ASP A 30 -1.056 -3.121 -5.819 1.00 0.00 O ATOM 0 H ASP A 30 -3.176 -1.862 -2.623 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.785 -3.392 -2.077 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.837 -1.233 -4.235 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.639 -1.829 -3.501 1.00 0.00 H new ATOM 443 N TYR A 31 -1.214 -1.696 -0.180 1.00 0.00 N ATOM 444 CA TYR A 31 -1.350 -0.755 0.937 1.00 0.00 C ATOM 445 C TYR A 31 -0.001 -0.268 1.493 1.00 0.00 C ATOM 446 O TYR A 31 0.892 -1.080 1.726 1.00 0.00 O ATOM 447 CB TYR A 31 -2.154 -1.419 2.068 1.00 0.00 C ATOM 448 CG TYR A 31 -3.423 -2.145 1.644 1.00 0.00 C ATOM 449 CD1 TYR A 31 -3.351 -3.482 1.185 1.00 0.00 C ATOM 450 CD2 TYR A 31 -4.674 -1.493 1.688 1.00 0.00 C ATOM 451 CE1 TYR A 31 -4.497 -4.114 0.665 1.00 0.00 C ATOM 452 CE2 TYR A 31 -5.838 -2.167 1.270 1.00 0.00 C ATOM 453 CZ TYR A 31 -5.733 -3.433 0.660 1.00 0.00 C ATOM 454 OH TYR A 31 -6.854 -4.053 0.190 1.00 0.00 O ATOM 0 H TYR A 31 -1.359 -2.665 0.104 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.868 0.122 0.549 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.505 -2.130 2.580 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.423 -0.653 2.795 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.415 -4.019 1.234 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.739 -0.475 2.043 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.430 -5.117 0.271 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.808 -1.715 1.417 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.618 -3.443 0.259 1.00 0.00 H new ATOM 464 N CYS A 32 0.113 1.043 1.778 1.00 0.00 N ATOM 465 CA CYS A 32 1.161 1.626 2.624 1.00 0.00 C ATOM 466 C CYS A 32 0.885 1.331 4.093 1.00 0.00 C ATOM 467 O CYS A 32 -0.250 1.428 4.563 1.00 0.00 O ATOM 468 CB CYS A 32 1.397 3.125 2.354 1.00 0.00 C ATOM 469 SG CYS A 32 2.392 3.270 0.866 1.00 0.00 S ATOM 0 H CYS A 32 -0.539 1.739 1.416 1.00 0.00 H new ATOM 0 HA CYS A 32 2.100 1.143 2.355 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.447 3.644 2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.905 3.589 3.199 1.00 0.00 H new ATOM 474 N ASN A 33 1.953 0.895 4.772 1.00 0.00 N ATOM 475 CA ASN A 33 1.881 0.087 5.990 1.00 0.00 C ATOM 476 C ASN A 33 2.248 0.851 7.272 1.00 0.00 C ATOM 477 O ASN A 33 2.571 0.215 8.275 1.00 0.00 O ATOM 478 CB ASN A 33 2.799 -1.133 5.802 1.00 0.00 C ATOM 479 CG ASN A 33 2.377 -2.000 4.617 1.00 0.00 C ATOM 480 OD1 ASN A 33 1.194 -2.251 4.395 1.00 0.00 O ATOM 481 ND2 ASN A 33 3.368 -2.457 3.860 1.00 0.00 N ATOM 0 H ASN A 33 2.909 1.099 4.482 1.00 0.00 H new ATOM 0 HA ASN A 33 0.843 -0.214 6.131 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.824 -0.794 5.654 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.790 -1.735 6.711 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.163 -3.045 3.052 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.334 -2.220 4.087 1.00 0.00 H new ATOM 488 N GLY A 34 2.258 2.195 7.259 1.00 0.00 N ATOM 489 CA GLY A 34 2.790 2.986 8.368 1.00 0.00 C ATOM 490 C GLY A 34 4.332 2.997 8.427 1.00 0.00 C ATOM 491 O GLY A 34 4.906 3.895 9.041 1.00 0.00 O ATOM 0 H GLY A 34 1.900 2.754 6.484 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.430 4.011 8.280 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.400 2.591 9.306 1.00 0.00 H new ATOM 495 N LYS A 35 4.996 2.000 7.817 1.00 0.00 N ATOM 496 CA LYS A 35 6.436 1.763 7.831 1.00 0.00 C ATOM 497 C LYS A 35 7.095 2.118 6.494 1.00 0.00 C ATOM 498 O LYS A 35 8.175 2.708 6.496 1.00 0.00 O ATOM 499 CB LYS A 35 6.698 0.289 8.155 1.00 0.00 C ATOM 500 CG LYS A 35 6.249 -0.052 9.581 1.00 0.00 C ATOM 501 CD LYS A 35 6.586 -1.515 9.857 1.00 0.00 C ATOM 502 CE LYS A 35 6.241 -1.902 11.301 1.00 0.00 C ATOM 503 NZ LYS A 35 6.576 -3.310 11.575 1.00 0.00 N ATOM 0 H LYS A 35 4.502 1.297 7.267 1.00 0.00 H new ATOM 0 HA LYS A 35 6.874 2.408 8.593 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.167 -0.343 7.443 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.760 0.072 8.044 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.750 0.595 10.301 1.00 0.00 H new ATOM 0 HG3 LYS A 35 5.178 0.118 9.692 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.037 -2.154 9.166 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.647 -1.687 9.675 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.783 -1.256 11.992 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.178 -1.738 11.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.331 -3.540 12.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 6.039 -3.926 10.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.595 -3.459 11.428 1.00 0.00 H new ATOM 517 N THR A 36 6.478 1.716 5.369 1.00 0.00 N ATOM 518 CA THR A 36 7.043 1.830 4.022 1.00 0.00 C ATOM 519 C THR A 36 6.050 2.404 2.996 1.00 0.00 C ATOM 520 O THR A 36 4.834 2.233 3.106 1.00 0.00 O ATOM 521 CB THR A 36 7.651 0.485 3.570 1.00 0.00 C ATOM 522 OG1 THR A 36 8.073 0.537 2.219 1.00 0.00 O ATOM 523 CG2 THR A 36 6.705 -0.712 3.764 1.00 0.00 C ATOM 0 H THR A 36 5.550 1.293 5.377 1.00 0.00 H new ATOM 0 HA THR A 36 7.851 2.560 4.073 1.00 0.00 H new ATOM 0 HB THR A 36 8.513 0.328 4.218 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.541 1.382 2.055 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.197 -1.624 3.425 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.451 -0.808 4.820 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.795 -0.554 3.185 1.00 0.00 H new ATOM 531 N CYS A 37 6.638 3.075 1.991 1.00 0.00 N ATOM 532 CA CYS A 37 6.026 3.648 0.790 1.00 0.00 C ATOM 533 C CYS A 37 6.846 3.257 -0.444 1.00 0.00 C ATOM 534 O CYS A 37 7.179 4.104 -1.273 1.00 0.00 O ATOM 535 CB CYS A 37 5.897 5.177 0.924 1.00 0.00 C ATOM 536 SG CYS A 37 4.730 5.709 2.196 1.00 0.00 S ATOM 0 H CYS A 37 7.644 3.243 2.004 1.00 0.00 H new ATOM 0 HA CYS A 37 5.019 3.247 0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.878 5.596 1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.586 5.590 -0.035 1.00 0.00 H new ATOM 541 N ASP A 38 7.123 1.952 -0.585 1.00 0.00 N ATOM 542 CA ASP A 38 7.609 1.342 -1.819 1.00 0.00 C ATOM 543 C ASP A 38 6.417 0.700 -2.553 1.00 0.00 C ATOM 544 O ASP A 38 6.539 -0.399 -3.093 1.00 0.00 O ATOM 545 CB ASP A 38 8.728 0.343 -1.459 1.00 0.00 C ATOM 546 CG ASP A 38 9.479 -0.182 -2.688 1.00 0.00 C ATOM 547 OD1 ASP A 38 10.122 0.651 -3.363 1.00 0.00 O ATOM 548 OD2 ASP A 38 9.399 -1.406 -2.932 1.00 0.00 O ATOM 0 H ASP A 38 7.011 1.282 0.176 1.00 0.00 H new ATOM 0 HA ASP A 38 8.041 2.074 -2.501 1.00 0.00 H new ATOM 0 HB2 ASP A 38 9.436 0.826 -0.786 1.00 0.00 H new ATOM 0 HB3 ASP A 38 8.296 -0.498 -0.917 1.00 0.00 H new ATOM 553 N CYS A 39 5.257 1.390 -2.549 1.00 0.00 N ATOM 554 CA CYS A 39 3.958 0.932 -3.043 1.00 0.00 C ATOM 555 C CYS A 39 3.725 -0.540 -2.646 1.00 0.00 C ATOM 556 O CYS A 39 3.677 -1.401 -3.526 1.00 0.00 O ATOM 557 CB CYS A 39 3.929 1.198 -4.561 1.00 0.00 C ATOM 558 SG CYS A 39 2.402 0.857 -5.480 1.00 0.00 S ATOM 0 H CYS A 39 5.208 2.338 -2.176 1.00 0.00 H new ATOM 0 HA CYS A 39 3.127 1.475 -2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.181 2.247 -4.717 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.726 0.608 -5.015 1.00 0.00 H new ATOM 563 N PRO A 40 3.677 -0.858 -1.333 1.00 0.00 N ATOM 564 CA PRO A 40 3.982 -2.198 -0.830 1.00 0.00 C ATOM 565 C PRO A 40 3.051 -3.299 -1.351 1.00 0.00 C ATOM 566 O PRO A 40 1.852 -3.080 -1.521 1.00 0.00 O ATOM 567 CB PRO A 40 3.940 -2.111 0.698 1.00 0.00 C ATOM 568 CG PRO A 40 4.231 -0.638 0.970 1.00 0.00 C ATOM 569 CD PRO A 40 3.566 0.070 -0.209 1.00 0.00 C ATOM 0 HA PRO A 40 4.965 -2.494 -1.197 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.968 -2.409 1.092 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.684 -2.761 1.159 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.813 -0.314 1.923 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.302 -0.439 1.008 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.523 0.300 0.009 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.062 1.015 -0.430 1.00 0.00 H new ATOM 577 N ARG A 41 3.625 -4.485 -1.593 1.00 0.00 N ATOM 578 CA ARG A 41 2.954 -5.642 -2.175 1.00 0.00 C ATOM 579 C ARG A 41 2.035 -6.325 -1.147 1.00 0.00 C ATOM 580 O ARG A 41 2.363 -6.408 0.037 1.00 0.00 O ATOM 581 CB ARG A 41 4.026 -6.601 -2.729 1.00 0.00 C ATOM 582 CG ARG A 41 3.484 -7.786 -3.549 1.00 0.00 C ATOM 583 CD ARG A 41 2.588 -7.403 -4.737 1.00 0.00 C ATOM 584 NE ARG A 41 3.220 -6.418 -5.629 1.00 0.00 N ATOM 585 CZ ARG A 41 2.754 -6.042 -6.834 1.00 0.00 C ATOM 586 NH1 ARG A 41 1.673 -6.621 -7.377 1.00 0.00 N ATOM 587 NH2 ARG A 41 3.384 -5.069 -7.507 1.00 0.00 N ATOM 0 H ARG A 41 4.606 -4.666 -1.379 1.00 0.00 H new ATOM 0 HA ARG A 41 2.308 -5.326 -2.994 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.713 -6.031 -3.355 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.607 -6.993 -1.894 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.328 -8.365 -3.923 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.919 -8.439 -2.884 1.00 0.00 H new ATOM 0 HD2 ARG A 41 2.344 -8.300 -5.307 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.648 -6.998 -4.362 1.00 0.00 H new ATOM 0 HE ARG A 41 4.085 -5.983 -5.307 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.186 -7.363 -6.875 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.338 -6.319 -8.292 1.00 0.00 H new ATOM 0 HH21 ARG A 41 4.208 -4.622 -7.105 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.040 -4.776 -8.421 1.00 0.00 H new