USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 20 SER OG : rot -132:sc= 0.297 USER MOD Set 1.2: A 33 TYR OH : rot 180:sc= 0.195 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.635 4.141 -1.591 1.00 0.00 N ATOM 19 CA CYS A 2 8.336 3.420 -1.414 1.00 0.00 C ATOM 20 C CYS A 2 7.748 3.705 -0.025 1.00 0.00 C ATOM 21 O CYS A 2 8.343 4.394 0.783 1.00 0.00 O ATOM 22 CB CYS A 2 8.680 1.934 -1.565 1.00 0.00 C ATOM 23 SG CYS A 2 9.607 1.364 -0.117 1.00 0.00 S ATOM 0 HA CYS A 2 7.588 3.738 -2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.766 1.350 -1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.269 1.778 -2.469 1.00 0.00 H new ATOM 28 N LEU A 3 6.580 3.179 0.254 1.00 0.00 N ATOM 29 CA LEU A 3 5.943 3.413 1.586 1.00 0.00 C ATOM 30 C LEU A 3 5.859 2.096 2.366 1.00 0.00 C ATOM 31 O LEU A 3 5.388 1.095 1.860 1.00 0.00 O ATOM 32 CB LEU A 3 4.541 3.949 1.273 1.00 0.00 C ATOM 33 CG LEU A 3 4.645 5.289 0.536 1.00 0.00 C ATOM 34 CD1 LEU A 3 3.269 5.688 0.002 1.00 0.00 C ATOM 35 CD2 LEU A 3 5.148 6.368 1.500 1.00 0.00 C ATOM 0 H LEU A 3 6.040 2.596 -0.386 1.00 0.00 H new ATOM 0 HA LEU A 3 6.512 4.111 2.200 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.996 3.230 0.662 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.976 4.075 2.197 1.00 0.00 H new ATOM 0 HG LEU A 3 5.343 5.189 -0.295 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.344 6.641 -0.522 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.910 4.923 -0.686 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.570 5.785 0.833 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.221 7.320 0.974 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.451 6.466 2.332 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.130 6.087 1.880 1.00 0.00 H new ATOM 47 N GLY A 4 6.318 2.091 3.593 1.00 0.00 N ATOM 48 CA GLY A 4 6.275 0.841 4.412 1.00 0.00 C ATOM 49 C GLY A 4 4.838 0.554 4.864 1.00 0.00 C ATOM 50 O GLY A 4 3.922 1.303 4.577 1.00 0.00 O ATOM 0 H GLY A 4 6.722 2.901 4.064 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.655 0.002 3.829 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.924 0.945 5.282 1.00 0.00 H new ATOM 54 N PHE A 5 4.641 -0.529 5.576 1.00 0.00 N ATOM 55 CA PHE A 5 3.270 -0.882 6.061 1.00 0.00 C ATOM 56 C PHE A 5 2.785 0.169 7.068 1.00 0.00 C ATOM 57 O PHE A 5 3.471 0.487 8.023 1.00 0.00 O ATOM 58 CB PHE A 5 3.429 -2.252 6.731 1.00 0.00 C ATOM 59 CG PHE A 5 2.127 -2.672 7.374 1.00 0.00 C ATOM 60 CD1 PHE A 5 1.042 -3.057 6.578 1.00 0.00 C ATOM 61 CD2 PHE A 5 2.010 -2.681 8.769 1.00 0.00 C ATOM 62 CE1 PHE A 5 -0.159 -3.452 7.177 1.00 0.00 C ATOM 63 CE2 PHE A 5 0.808 -3.075 9.368 1.00 0.00 C ATOM 64 CZ PHE A 5 -0.276 -3.461 8.572 1.00 0.00 C ATOM 0 H PHE A 5 5.374 -1.186 5.843 1.00 0.00 H new ATOM 0 HA PHE A 5 2.535 -0.911 5.257 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.734 -2.993 5.992 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.217 -2.208 7.483 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.132 -3.049 5.502 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.847 -2.384 9.383 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.996 -3.750 6.563 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.717 -3.081 10.444 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.203 -3.766 9.034 1.00 0.00 H new ATOM 74 N GLY A 6 1.614 0.714 6.854 1.00 0.00 N ATOM 75 CA GLY A 6 1.083 1.752 7.788 1.00 0.00 C ATOM 76 C GLY A 6 1.022 3.107 7.073 1.00 0.00 C ATOM 77 O GLY A 6 0.114 3.887 7.291 1.00 0.00 O ATOM 0 H GLY A 6 1.002 0.484 6.071 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.090 1.468 8.136 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.721 1.823 8.669 1.00 0.00 H new ATOM 81 N LYS A 7 1.983 3.393 6.224 1.00 0.00 N ATOM 82 CA LYS A 7 1.989 4.701 5.494 1.00 0.00 C ATOM 83 C LYS A 7 0.771 4.806 4.566 1.00 0.00 C ATOM 84 O LYS A 7 0.407 3.859 3.895 1.00 0.00 O ATOM 85 CB LYS A 7 3.284 4.700 4.676 1.00 0.00 C ATOM 86 CG LYS A 7 4.461 5.087 5.576 1.00 0.00 C ATOM 87 CD LYS A 7 5.391 6.042 4.823 1.00 0.00 C ATOM 88 CE LYS A 7 6.121 6.943 5.823 1.00 0.00 C ATOM 89 NZ LYS A 7 6.855 7.936 4.987 1.00 0.00 N ATOM 0 H LYS A 7 2.764 2.775 6.006 1.00 0.00 H new ATOM 0 HA LYS A 7 1.939 5.548 6.179 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.452 3.713 4.244 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.202 5.402 3.846 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.095 5.562 6.486 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.008 4.195 5.880 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.113 5.475 4.235 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.816 6.649 4.123 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.419 7.436 6.495 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.807 6.367 6.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.380 8.589 5.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.521 7.439 4.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.176 8.474 4.411 1.00 0.00 H new ATOM 103 N GLY A 8 0.144 5.956 4.526 1.00 0.00 N ATOM 104 CA GLY A 8 -1.050 6.136 3.646 1.00 0.00 C ATOM 105 C GLY A 8 -0.604 6.614 2.259 1.00 0.00 C ATOM 106 O GLY A 8 0.332 7.381 2.130 1.00 0.00 O ATOM 0 H GLY A 8 0.409 6.779 5.067 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.595 5.196 3.559 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.734 6.861 4.088 1.00 0.00 H new ATOM 110 N CYS A 9 -1.269 6.165 1.223 1.00 0.00 N ATOM 111 CA CYS A 9 -0.890 6.590 -0.162 1.00 0.00 C ATOM 112 C CYS A 9 -2.129 6.623 -1.071 1.00 0.00 C ATOM 113 O CYS A 9 -3.229 6.322 -0.646 1.00 0.00 O ATOM 114 CB CYS A 9 0.128 5.539 -0.634 1.00 0.00 C ATOM 115 SG CYS A 9 -0.668 4.321 -1.714 1.00 0.00 S ATOM 0 H CYS A 9 -2.059 5.522 1.276 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.468 7.595 -0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.943 6.028 -1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.567 5.037 0.228 1.00 0.00 H new ATOM 120 N ASN A 10 -1.957 6.985 -2.320 1.00 0.00 N ATOM 121 CA ASN A 10 -3.123 7.037 -3.256 1.00 0.00 C ATOM 122 C ASN A 10 -3.399 5.646 -3.845 1.00 0.00 C ATOM 123 O ASN A 10 -2.479 4.917 -4.165 1.00 0.00 O ATOM 124 CB ASN A 10 -2.711 8.016 -4.360 1.00 0.00 C ATOM 125 CG ASN A 10 -2.658 9.438 -3.793 1.00 0.00 C ATOM 126 OD1 ASN A 10 -3.681 10.055 -3.574 1.00 0.00 O ATOM 127 ND2 ASN A 10 -1.499 9.986 -3.543 1.00 0.00 N ATOM 0 H ASN A 10 -1.061 7.246 -2.731 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.036 7.354 -2.753 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.737 7.737 -4.762 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.422 7.969 -5.185 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.453 10.932 -3.164 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.640 9.468 -3.727 1.00 0.00 H new ATOM 134 N PRO A 11 -4.667 5.324 -3.971 1.00 0.00 N ATOM 135 CA PRO A 11 -5.072 4.004 -4.528 1.00 0.00 C ATOM 136 C PRO A 11 -4.781 3.935 -6.036 1.00 0.00 C ATOM 137 O PRO A 11 -4.383 2.906 -6.546 1.00 0.00 O ATOM 138 CB PRO A 11 -6.573 3.942 -4.253 1.00 0.00 C ATOM 139 CG PRO A 11 -7.006 5.369 -4.148 1.00 0.00 C ATOM 140 CD PRO A 11 -5.832 6.147 -3.613 1.00 0.00 C ATOM 0 HA PRO A 11 -4.529 3.170 -4.084 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.101 3.428 -5.056 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.784 3.397 -3.333 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.311 5.752 -5.122 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.866 5.463 -3.485 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.773 7.139 -4.061 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.905 6.288 -2.535 1.00 0.00 H new ATOM 148 N SER A 12 -4.968 5.023 -6.749 1.00 0.00 N ATOM 149 CA SER A 12 -4.689 5.019 -8.222 1.00 0.00 C ATOM 150 C SER A 12 -3.196 4.763 -8.475 1.00 0.00 C ATOM 151 O SER A 12 -2.821 4.161 -9.463 1.00 0.00 O ATOM 152 CB SER A 12 -5.086 6.414 -8.716 1.00 0.00 C ATOM 153 OG SER A 12 -4.305 7.397 -8.045 1.00 0.00 O ATOM 0 H SER A 12 -5.301 5.911 -6.375 1.00 0.00 H new ATOM 0 HA SER A 12 -5.242 4.236 -8.742 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.934 6.487 -9.793 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.146 6.589 -8.531 1.00 0.00 H new ATOM 0 HG SER A 12 -4.558 8.289 -8.363 1.00 0.00 H new ATOM 159 N ASN A 13 -2.348 5.207 -7.578 1.00 0.00 N ATOM 160 CA ASN A 13 -0.885 4.987 -7.744 1.00 0.00 C ATOM 161 C ASN A 13 -0.318 4.361 -6.465 1.00 0.00 C ATOM 162 O ASN A 13 0.314 5.023 -5.662 1.00 0.00 O ATOM 163 CB ASN A 13 -0.291 6.378 -7.991 1.00 0.00 C ATOM 164 CG ASN A 13 1.088 6.232 -8.639 1.00 0.00 C ATOM 165 OD1 ASN A 13 2.091 6.188 -7.954 1.00 0.00 O ATOM 166 ND2 ASN A 13 1.183 6.149 -9.939 1.00 0.00 N ATOM 0 H ASN A 13 -2.613 5.715 -6.734 1.00 0.00 H new ATOM 0 HA ASN A 13 -0.649 4.310 -8.565 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.950 6.958 -8.638 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.208 6.923 -7.050 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.098 6.047 -10.378 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.342 6.186 -10.515 1.00 0.00 H new ATOM 173 N ASP A 14 -0.559 3.086 -6.270 1.00 0.00 N ATOM 174 CA ASP A 14 -0.054 2.391 -5.043 1.00 0.00 C ATOM 175 C ASP A 14 1.461 2.594 -4.899 1.00 0.00 C ATOM 176 O ASP A 14 2.244 2.064 -5.666 1.00 0.00 O ATOM 177 CB ASP A 14 -0.380 0.909 -5.261 1.00 0.00 C ATOM 178 CG ASP A 14 -1.898 0.699 -5.240 1.00 0.00 C ATOM 179 OD1 ASP A 14 -2.511 0.842 -6.284 1.00 0.00 O ATOM 180 OD2 ASP A 14 -2.421 0.393 -4.182 1.00 0.00 O ATOM 0 H ASP A 14 -1.087 2.494 -6.912 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.512 2.779 -4.133 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.029 0.574 -6.214 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.090 0.306 -4.484 1.00 0.00 H new ATOM 185 N GLN A 15 1.874 3.367 -3.924 1.00 0.00 N ATOM 186 CA GLN A 15 3.335 3.622 -3.724 1.00 0.00 C ATOM 187 C GLN A 15 3.892 2.780 -2.566 1.00 0.00 C ATOM 188 O GLN A 15 4.973 3.041 -2.073 1.00 0.00 O ATOM 189 CB GLN A 15 3.430 5.114 -3.390 1.00 0.00 C ATOM 190 CG GLN A 15 3.275 5.939 -4.671 1.00 0.00 C ATOM 191 CD GLN A 15 4.446 6.917 -4.797 1.00 0.00 C ATOM 192 OE1 GLN A 15 4.406 8.002 -4.253 1.00 0.00 O ATOM 193 NE2 GLN A 15 5.494 6.578 -5.498 1.00 0.00 N ATOM 0 H GLN A 15 1.260 3.834 -3.256 1.00 0.00 H new ATOM 0 HA GLN A 15 3.916 3.353 -4.606 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.655 5.387 -2.674 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.389 5.331 -2.920 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.244 5.280 -5.539 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.332 6.486 -4.652 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.529 5.667 -5.955 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.278 7.224 -5.588 1.00 0.00 H new ATOM 202 N CYS A 16 3.174 1.771 -2.130 1.00 0.00 N ATOM 203 CA CYS A 16 3.681 0.922 -1.007 1.00 0.00 C ATOM 204 C CYS A 16 4.854 0.058 -1.486 1.00 0.00 C ATOM 205 O CYS A 16 4.917 -0.336 -2.636 1.00 0.00 O ATOM 206 CB CYS A 16 2.498 0.042 -0.594 1.00 0.00 C ATOM 207 SG CYS A 16 1.183 1.076 0.099 1.00 0.00 S ATOM 0 H CYS A 16 2.263 1.501 -2.502 1.00 0.00 H new ATOM 0 HA CYS A 16 4.045 1.522 -0.173 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.124 -0.510 -1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.820 -0.696 0.141 1.00 0.00 H new ATOM 212 N CYS A 17 5.784 -0.232 -0.611 1.00 0.00 N ATOM 213 CA CYS A 17 6.962 -1.064 -1.008 1.00 0.00 C ATOM 214 C CYS A 17 6.516 -2.483 -1.383 1.00 0.00 C ATOM 215 O CYS A 17 5.727 -3.100 -0.690 1.00 0.00 O ATOM 216 CB CYS A 17 7.871 -1.092 0.224 1.00 0.00 C ATOM 217 SG CYS A 17 9.559 -0.651 -0.260 1.00 0.00 S ATOM 0 H CYS A 17 5.779 0.072 0.363 1.00 0.00 H new ATOM 0 HA CYS A 17 7.474 -0.655 -1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.503 -0.394 0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.858 -2.084 0.676 1.00 0.00 H new ATOM 222 N LYS A 18 7.019 -2.999 -2.478 1.00 0.00 N ATOM 223 CA LYS A 18 6.634 -4.380 -2.911 1.00 0.00 C ATOM 224 C LYS A 18 7.495 -5.440 -2.205 1.00 0.00 C ATOM 225 O LYS A 18 7.288 -6.625 -2.387 1.00 0.00 O ATOM 226 CB LYS A 18 6.883 -4.410 -4.422 1.00 0.00 C ATOM 227 CG LYS A 18 5.550 -4.577 -5.156 1.00 0.00 C ATOM 228 CD LYS A 18 5.563 -3.745 -6.442 1.00 0.00 C ATOM 229 CE LYS A 18 5.630 -4.675 -7.658 1.00 0.00 C ATOM 230 NZ LYS A 18 6.975 -4.440 -8.254 1.00 0.00 N ATOM 0 H LYS A 18 7.680 -2.523 -3.092 1.00 0.00 H new ATOM 0 HA LYS A 18 5.598 -4.605 -2.659 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.372 -3.489 -4.739 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.555 -5.231 -4.674 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.383 -5.628 -5.393 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.728 -4.260 -4.514 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.668 -3.125 -6.495 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.419 -3.070 -6.441 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.506 -5.717 -7.364 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.838 -4.448 -8.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.093 -5.043 -9.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.062 -3.441 -8.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.710 -4.671 -7.555 1.00 0.00 H new ATOM 244 N SER A 19 8.452 -5.031 -1.401 1.00 0.00 N ATOM 245 CA SER A 19 9.312 -6.025 -0.686 1.00 0.00 C ATOM 246 C SER A 19 8.452 -6.903 0.234 1.00 0.00 C ATOM 247 O SER A 19 8.624 -8.105 0.292 1.00 0.00 O ATOM 248 CB SER A 19 10.298 -5.187 0.131 1.00 0.00 C ATOM 249 OG SER A 19 11.318 -6.032 0.649 1.00 0.00 O ATOM 0 H SER A 19 8.672 -4.053 -1.211 1.00 0.00 H new ATOM 0 HA SER A 19 9.827 -6.696 -1.373 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.737 -4.409 -0.494 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.777 -4.685 0.946 1.00 0.00 H new ATOM 0 HG SER A 19 11.952 -5.497 1.171 1.00 0.00 H new ATOM 255 N SER A 20 7.519 -6.309 0.942 1.00 0.00 N ATOM 256 CA SER A 20 6.637 -7.106 1.850 1.00 0.00 C ATOM 257 C SER A 20 5.233 -7.259 1.239 1.00 0.00 C ATOM 258 O SER A 20 4.267 -7.485 1.946 1.00 0.00 O ATOM 259 CB SER A 20 6.576 -6.299 3.148 1.00 0.00 C ATOM 260 OG SER A 20 6.214 -7.160 4.218 1.00 0.00 O ATOM 0 H SER A 20 7.332 -5.306 0.929 1.00 0.00 H new ATOM 0 HA SER A 20 7.018 -8.114 2.013 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.543 -5.837 3.349 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.850 -5.491 3.054 1.00 0.00 H new ATOM 0 HG SER A 20 5.498 -6.745 4.744 1.00 0.00 H new ATOM 266 N ASN A 21 5.118 -7.145 -0.069 1.00 0.00 N ATOM 267 CA ASN A 21 3.787 -7.285 -0.745 1.00 0.00 C ATOM 268 C ASN A 21 2.729 -6.400 -0.066 1.00 0.00 C ATOM 269 O ASN A 21 1.784 -6.888 0.529 1.00 0.00 O ATOM 270 CB ASN A 21 3.425 -8.770 -0.616 1.00 0.00 C ATOM 271 CG ASN A 21 2.565 -9.192 -1.809 1.00 0.00 C ATOM 272 OD1 ASN A 21 1.354 -9.101 -1.762 1.00 0.00 O ATOM 273 ND2 ASN A 21 3.142 -9.654 -2.886 1.00 0.00 N ATOM 0 H ASN A 21 5.898 -6.959 -0.699 1.00 0.00 H new ATOM 0 HA ASN A 21 3.826 -6.966 -1.787 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.332 -9.374 -0.576 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.885 -8.944 0.315 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.576 -9.938 -3.686 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.158 -9.731 -2.927 1.00 0.00 H new ATOM 280 N LEU A 22 2.884 -5.102 -0.153 1.00 0.00 N ATOM 281 CA LEU A 22 1.892 -4.182 0.485 1.00 0.00 C ATOM 282 C LEU A 22 1.147 -3.371 -0.582 1.00 0.00 C ATOM 283 O LEU A 22 1.731 -2.912 -1.546 1.00 0.00 O ATOM 284 CB LEU A 22 2.720 -3.255 1.380 1.00 0.00 C ATOM 285 CG LEU A 22 3.228 -4.030 2.600 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.281 -3.195 3.330 1.00 0.00 C ATOM 287 CD2 LEU A 22 2.060 -4.319 3.548 1.00 0.00 C ATOM 0 H LEU A 22 3.654 -4.640 -0.638 1.00 0.00 H new ATOM 0 HA LEU A 22 1.137 -4.728 1.051 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.562 -2.849 0.819 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.114 -2.408 1.702 1.00 0.00 H new ATOM 0 HG LEU A 22 3.670 -4.971 2.273 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.644 -3.745 4.198 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.113 -2.990 2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.838 -2.254 3.656 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.423 -4.870 4.415 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.616 -3.379 3.876 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.308 -4.914 3.029 1.00 0.00 H new ATOM 299 N VAL A 23 -0.140 -3.190 -0.409 1.00 0.00 N ATOM 300 CA VAL A 23 -0.938 -2.404 -1.404 1.00 0.00 C ATOM 301 C VAL A 23 -1.772 -1.336 -0.685 1.00 0.00 C ATOM 302 O VAL A 23 -2.132 -1.491 0.467 1.00 0.00 O ATOM 303 CB VAL A 23 -1.852 -3.418 -2.113 1.00 0.00 C ATOM 304 CG1 VAL A 23 -1.009 -4.365 -2.971 1.00 0.00 C ATOM 305 CG2 VAL A 23 -2.641 -4.234 -1.079 1.00 0.00 C ATOM 0 H VAL A 23 -0.674 -3.553 0.380 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.296 -1.887 -2.117 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.551 -2.874 -2.749 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.661 -5.081 -3.471 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.462 -3.790 -3.718 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.303 -4.900 -2.336 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.284 -4.948 -1.593 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.947 -4.771 -0.433 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.253 -3.563 -0.476 1.00 0.00 H new ATOM 315 N CYS A 24 -2.080 -0.256 -1.356 1.00 0.00 N ATOM 316 CA CYS A 24 -2.890 0.823 -0.712 1.00 0.00 C ATOM 317 C CYS A 24 -4.373 0.438 -0.691 1.00 0.00 C ATOM 318 O CYS A 24 -4.982 0.215 -1.722 1.00 0.00 O ATOM 319 CB CYS A 24 -2.670 2.070 -1.572 1.00 0.00 C ATOM 320 SG CYS A 24 -2.026 3.404 -0.535 1.00 0.00 S ATOM 0 H CYS A 24 -1.806 -0.074 -2.322 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.592 0.990 0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.971 1.851 -2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.607 2.375 -2.037 1.00 0.00 H new ATOM 325 N SER A 25 -4.955 0.362 0.482 1.00 0.00 N ATOM 326 CA SER A 25 -6.402 -0.003 0.593 1.00 0.00 C ATOM 327 C SER A 25 -7.277 1.081 -0.054 1.00 0.00 C ATOM 328 O SER A 25 -6.831 2.187 -0.299 1.00 0.00 O ATOM 329 CB SER A 25 -6.677 -0.087 2.096 1.00 0.00 C ATOM 330 OG SER A 25 -7.982 -0.608 2.311 1.00 0.00 O ATOM 0 H SER A 25 -4.487 0.538 1.371 1.00 0.00 H new ATOM 0 HA SER A 25 -6.630 -0.939 0.084 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.935 -0.725 2.577 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.589 0.901 2.548 1.00 0.00 H new ATOM 0 HG SER A 25 -8.158 -0.663 3.274 1.00 0.00 H new ATOM 336 N ARG A 26 -8.519 0.770 -0.328 1.00 0.00 N ATOM 337 CA ARG A 26 -9.427 1.780 -0.958 1.00 0.00 C ATOM 338 C ARG A 26 -10.201 2.551 0.120 1.00 0.00 C ATOM 339 O ARG A 26 -10.439 3.737 -0.010 1.00 0.00 O ATOM 340 CB ARG A 26 -10.384 0.968 -1.835 1.00 0.00 C ATOM 341 CG ARG A 26 -9.631 0.437 -3.059 1.00 0.00 C ATOM 342 CD ARG A 26 -10.592 0.324 -4.247 1.00 0.00 C ATOM 343 NE ARG A 26 -10.499 1.636 -4.951 1.00 0.00 N ATOM 344 CZ ARG A 26 -10.906 1.744 -6.188 1.00 0.00 C ATOM 345 NH1 ARG A 26 -12.159 2.021 -6.441 1.00 0.00 N ATOM 346 NH2 ARG A 26 -10.060 1.572 -7.171 1.00 0.00 N ATOM 0 H ARG A 26 -8.944 -0.139 -0.143 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.876 2.520 -1.538 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.802 0.139 -1.264 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -11.221 1.591 -2.152 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.806 1.104 -3.308 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.196 -0.538 -2.836 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.309 -0.497 -4.906 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.611 0.128 -3.912 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.118 2.449 -4.467 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.817 2.153 -5.673 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.478 2.106 -7.406 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.084 1.354 -6.971 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.377 1.656 -8.137 1.00 0.00 H new ATOM 360 N ALA A 27 -10.591 1.886 1.183 1.00 0.00 N ATOM 361 CA ALA A 27 -11.347 2.581 2.272 1.00 0.00 C ATOM 362 C ALA A 27 -10.379 3.236 3.265 1.00 0.00 C ATOM 363 O ALA A 27 -10.638 4.311 3.773 1.00 0.00 O ATOM 364 CB ALA A 27 -12.158 1.482 2.962 1.00 0.00 C ATOM 0 H ALA A 27 -10.418 0.893 1.342 1.00 0.00 H new ATOM 0 HA ALA A 27 -11.984 3.375 1.882 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.741 1.916 3.775 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.831 1.019 2.240 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.481 0.728 3.363 1.00 0.00 H new ATOM 370 N HIS A 28 -9.270 2.598 3.543 1.00 0.00 N ATOM 371 CA HIS A 28 -8.281 3.181 4.505 1.00 0.00 C ATOM 372 C HIS A 28 -7.187 3.958 3.758 1.00 0.00 C ATOM 373 O HIS A 28 -6.561 4.839 4.317 1.00 0.00 O ATOM 374 CB HIS A 28 -7.677 1.982 5.241 1.00 0.00 C ATOM 375 CG HIS A 28 -8.662 1.463 6.254 1.00 0.00 C ATOM 376 ND1 HIS A 28 -9.202 0.190 6.173 1.00 0.00 N ATOM 377 CD2 HIS A 28 -9.214 2.035 7.374 1.00 0.00 C ATOM 378 CE1 HIS A 28 -10.039 0.038 7.215 1.00 0.00 C ATOM 379 NE2 HIS A 28 -10.084 1.133 7.979 1.00 0.00 N ATOM 0 H HIS A 28 -9.005 1.697 3.145 1.00 0.00 H new ATOM 0 HA HIS A 28 -8.753 3.885 5.190 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -7.423 1.196 4.530 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -6.751 2.275 5.736 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.005 3.033 7.731 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.606 -0.860 7.410 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -10.637 1.277 8.824 1.00 0.00 H new ATOM 387 N ARG A 29 -6.951 3.638 2.502 1.00 0.00 N ATOM 388 CA ARG A 29 -5.897 4.353 1.711 1.00 0.00 C ATOM 389 C ARG A 29 -4.533 4.234 2.407 1.00 0.00 C ATOM 390 O ARG A 29 -3.877 5.221 2.688 1.00 0.00 O ATOM 391 CB ARG A 29 -6.361 5.814 1.645 1.00 0.00 C ATOM 392 CG ARG A 29 -6.059 6.387 0.258 1.00 0.00 C ATOM 393 CD ARG A 29 -7.347 6.926 -0.370 1.00 0.00 C ATOM 394 NE ARG A 29 -6.982 8.269 -0.905 1.00 0.00 N ATOM 395 CZ ARG A 29 -7.635 9.329 -0.507 1.00 0.00 C ATOM 396 NH1 ARG A 29 -7.423 9.816 0.689 1.00 0.00 N ATOM 397 NH2 ARG A 29 -8.499 9.901 -1.305 1.00 0.00 N ATOM 0 H ARG A 29 -7.447 2.908 1.991 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.772 3.930 0.714 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.430 5.876 1.850 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.855 6.402 2.411 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -5.320 7.184 0.337 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -5.628 5.615 -0.379 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.705 6.269 -1.163 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.146 6.999 0.368 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.224 8.360 -1.581 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.749 9.368 1.310 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.932 10.643 1.000 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.663 9.520 -2.237 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.009 10.728 -0.995 1.00 0.00 H new ATOM 411 N TRP A 30 -4.105 3.027 2.687 1.00 0.00 N ATOM 412 CA TRP A 30 -2.788 2.828 3.367 1.00 0.00 C ATOM 413 C TRP A 30 -2.152 1.500 2.936 1.00 0.00 C ATOM 414 O TRP A 30 -2.808 0.633 2.389 1.00 0.00 O ATOM 415 CB TRP A 30 -3.110 2.824 4.871 1.00 0.00 C ATOM 416 CG TRP A 30 -3.674 1.496 5.283 1.00 0.00 C ATOM 417 CD1 TRP A 30 -4.754 0.901 4.727 1.00 0.00 C ATOM 418 CD2 TRP A 30 -3.204 0.593 6.324 1.00 0.00 C ATOM 419 NE1 TRP A 30 -4.975 -0.309 5.359 1.00 0.00 N ATOM 420 CE2 TRP A 30 -4.046 -0.543 6.352 1.00 0.00 C ATOM 421 CE3 TRP A 30 -2.139 0.650 7.238 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -3.838 -1.586 7.254 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -1.926 -0.397 8.148 1.00 0.00 C ATOM 424 CH2 TRP A 30 -2.774 -1.513 8.156 1.00 0.00 C ATOM 0 H TRP A 30 -4.613 2.169 2.473 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.071 3.608 3.110 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.207 3.036 5.443 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.824 3.616 5.098 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.347 1.305 3.920 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.732 -0.950 5.120 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -1.480 1.505 7.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.495 -2.444 7.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.104 -0.342 8.846 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.605 -2.315 8.859 1.00 0.00 H new ATOM 435 N CYS A 31 -0.878 1.336 3.187 1.00 0.00 N ATOM 436 CA CYS A 31 -0.188 0.068 2.798 1.00 0.00 C ATOM 437 C CYS A 31 -0.680 -1.093 3.670 1.00 0.00 C ATOM 438 O CYS A 31 -0.549 -1.072 4.880 1.00 0.00 O ATOM 439 CB CYS A 31 1.303 0.326 3.034 1.00 0.00 C ATOM 440 SG CYS A 31 1.882 1.627 1.913 1.00 0.00 S ATOM 0 H CYS A 31 -0.284 2.027 3.646 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.389 -0.205 1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.471 0.623 4.069 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.871 -0.589 2.869 1.00 0.00 H new ATOM 445 N LYS A 32 -1.248 -2.102 3.058 1.00 0.00 N ATOM 446 CA LYS A 32 -1.757 -3.274 3.834 1.00 0.00 C ATOM 447 C LYS A 32 -1.321 -4.585 3.165 1.00 0.00 C ATOM 448 O LYS A 32 -0.881 -4.595 2.032 1.00 0.00 O ATOM 449 CB LYS A 32 -3.285 -3.137 3.821 1.00 0.00 C ATOM 450 CG LYS A 32 -3.813 -3.207 2.381 1.00 0.00 C ATOM 451 CD LYS A 32 -4.930 -4.250 2.292 1.00 0.00 C ATOM 452 CE LYS A 32 -6.253 -3.626 2.749 1.00 0.00 C ATOM 453 NZ LYS A 32 -7.294 -4.646 2.436 1.00 0.00 N ATOM 0 H LYS A 32 -1.382 -2.164 2.049 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.365 -3.294 4.851 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.733 -3.930 4.419 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.576 -2.191 4.277 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.188 -2.231 2.073 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.004 -3.467 1.699 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.022 -4.613 1.268 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.688 -5.111 2.915 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.233 -3.397 3.815 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.449 -2.690 2.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.228 -4.288 2.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.295 -4.839 1.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.087 -5.524 2.954 1.00 0.00 H new ATOM 467 N TYR A 33 -1.440 -5.689 3.860 1.00 0.00 N ATOM 468 CA TYR A 33 -1.031 -7.000 3.265 1.00 0.00 C ATOM 469 C TYR A 33 -2.176 -7.592 2.432 1.00 0.00 C ATOM 470 O TYR A 33 -3.278 -7.074 2.417 1.00 0.00 O ATOM 471 CB TYR A 33 -0.707 -7.901 4.461 1.00 0.00 C ATOM 472 CG TYR A 33 0.646 -7.524 5.021 1.00 0.00 C ATOM 473 CD1 TYR A 33 1.814 -8.006 4.416 1.00 0.00 C ATOM 474 CD2 TYR A 33 0.732 -6.688 6.141 1.00 0.00 C ATOM 475 CE1 TYR A 33 3.067 -7.652 4.932 1.00 0.00 C ATOM 476 CE2 TYR A 33 1.984 -6.334 6.656 1.00 0.00 C ATOM 477 CZ TYR A 33 3.152 -6.816 6.052 1.00 0.00 C ATOM 478 OH TYR A 33 4.387 -6.463 6.559 1.00 0.00 O ATOM 0 H TYR A 33 -1.802 -5.740 4.812 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.178 -6.897 2.594 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.473 -7.795 5.229 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.707 -8.947 4.153 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.748 -8.650 3.552 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.168 -6.316 6.608 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.968 -8.024 4.466 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.050 -5.689 7.520 1.00 0.00 H new ATOM 0 HH TYR A 33 4.267 -5.878 7.336 1.00 0.00 H new