USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 227 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 32 TYR OH : rot 180:sc= 0.558 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.12! C(o=-0.56!,f=-2.7!) USER MOD Set 2.1: A 2 GLN : amide:sc= 0.15 K(o=-0.52,f=-4.8!) USER MOD Set 2.2: A 13 TYR OH : rot 30:sc= -0.672 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -2.26 X(o=-2.3,f=-2) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0227 USER MOD Single : A 21 SER OG : rot 43:sc= 0.0413 USER MOD Single : A 23 THR OG1 : rot -52:sc= -0.553! USER MOD Single : A 24 THR OG1 : rot 4:sc= 0.941 USER MOD Single : A 26 GLN : amide:sc= -1.39 X(o=-1.4,f=-1.4) USER MOD Single : A 29 ASN : amide:sc= -0.883 K(o=-0.88,f=-0.0023) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N GLN A 2 -5.341 5.689 -1.939 1.00 0.00 N ATOM 17 CA GLN A 2 -4.139 6.159 -1.299 1.00 0.00 C ATOM 18 C GLN A 2 -3.240 6.853 -2.317 1.00 0.00 C ATOM 19 O GLN A 2 -3.194 6.466 -3.491 1.00 0.00 O ATOM 20 CB GLN A 2 -3.407 4.997 -0.621 1.00 0.00 C ATOM 21 CG GLN A 2 -2.214 5.416 0.219 1.00 0.00 C ATOM 22 CD GLN A 2 -2.598 6.387 1.318 1.00 0.00 C ATOM 23 OE1 GLN A 2 -2.587 7.609 1.123 1.00 0.00 O ATOM 24 NE2 GLN A 2 -2.920 5.876 2.461 1.00 0.00 N ATOM 0 HA GLN A 2 -4.407 6.883 -0.530 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.112 4.459 0.013 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.070 4.299 -1.387 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.756 4.532 0.662 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.463 5.876 -0.424 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.918 4.864 2.586 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.176 6.485 3.238 1.00 0.00 H new ATOM 33 N SER A 3 -2.539 7.857 -1.865 1.00 0.00 N ATOM 34 CA SER A 3 -1.687 8.654 -2.700 1.00 0.00 C ATOM 35 C SER A 3 -0.277 8.038 -2.809 1.00 0.00 C ATOM 36 O SER A 3 0.055 7.065 -2.107 1.00 0.00 O ATOM 37 CB SER A 3 -1.619 10.046 -2.099 1.00 0.00 C ATOM 38 OG SER A 3 -2.931 10.529 -1.845 1.00 0.00 O ATOM 0 H SER A 3 -2.545 8.148 -0.887 1.00 0.00 H new ATOM 0 HA SER A 3 -2.094 8.696 -3.710 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.045 10.024 -1.173 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.100 10.720 -2.780 1.00 0.00 H new ATOM 0 HG SER A 3 -2.879 11.427 -1.456 1.00 0.00 H new ATOM 44 N HIS A 4 0.543 8.610 -3.673 1.00 0.00 N ATOM 45 CA HIS A 4 1.890 8.131 -3.917 1.00 0.00 C ATOM 46 C HIS A 4 2.727 8.345 -2.653 1.00 0.00 C ATOM 47 O HIS A 4 2.713 9.426 -2.085 1.00 0.00 O ATOM 48 CB HIS A 4 2.500 8.889 -5.120 1.00 0.00 C ATOM 49 CG HIS A 4 3.682 8.215 -5.760 1.00 0.00 C ATOM 50 ND1 HIS A 4 4.651 8.881 -6.453 1.00 0.00 N ATOM 51 CD2 HIS A 4 3.981 6.915 -5.882 1.00 0.00 C ATOM 52 CE1 HIS A 4 5.489 8.017 -6.975 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.100 6.810 -6.640 1.00 0.00 N ATOM 0 H HIS A 4 0.290 9.427 -4.229 1.00 0.00 H new ATOM 0 HA HIS A 4 1.877 7.068 -4.157 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.726 9.026 -5.875 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.802 9.883 -4.789 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.427 6.094 -5.452 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.352 8.258 -7.578 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.561 5.940 -6.905 1.00 0.00 H new ATOM 62 N TYR A 5 3.415 7.286 -2.211 1.00 0.00 N ATOM 63 CA TYR A 5 4.233 7.279 -0.979 1.00 0.00 C ATOM 64 C TYR A 5 3.389 7.189 0.284 1.00 0.00 C ATOM 65 O TYR A 5 3.874 7.440 1.392 1.00 0.00 O ATOM 66 CB TYR A 5 5.268 8.426 -0.910 1.00 0.00 C ATOM 67 CG TYR A 5 6.449 8.229 -1.834 1.00 0.00 C ATOM 68 CD1 TYR A 5 6.378 8.571 -3.174 1.00 0.00 C ATOM 69 CD2 TYR A 5 7.634 7.685 -1.359 1.00 0.00 C ATOM 70 CE1 TYR A 5 7.453 8.374 -4.015 1.00 0.00 C ATOM 71 CE2 TYR A 5 8.713 7.489 -2.192 1.00 0.00 C ATOM 72 CZ TYR A 5 8.617 7.831 -3.519 1.00 0.00 C ATOM 73 OH TYR A 5 9.689 7.631 -4.359 1.00 0.00 O ATOM 0 H TYR A 5 3.423 6.392 -2.703 1.00 0.00 H new ATOM 0 HA TYR A 5 4.819 6.361 -1.034 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.775 9.365 -1.159 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.629 8.518 0.114 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.467 8.998 -3.566 1.00 0.00 H new ATOM 0 HD2 TYR A 5 7.711 7.410 -0.317 1.00 0.00 H new ATOM 0 HE1 TYR A 5 7.382 8.644 -5.058 1.00 0.00 H new ATOM 0 HE2 TYR A 5 9.629 7.069 -1.804 1.00 0.00 H new ATOM 0 HH TYR A 5 10.433 7.242 -3.853 1.00 0.00 H new ATOM 83 N GLY A 6 2.144 6.815 0.120 1.00 0.00 N ATOM 84 CA GLY A 6 1.294 6.568 1.250 1.00 0.00 C ATOM 85 C GLY A 6 1.157 5.081 1.476 1.00 0.00 C ATOM 86 O GLY A 6 1.415 4.289 0.550 1.00 0.00 O ATOM 0 H GLY A 6 1.700 6.676 -0.788 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.709 7.043 2.139 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.312 7.011 1.081 1.00 0.00 H new ATOM 90 N GLN A 7 0.778 4.692 2.678 1.00 0.00 N ATOM 91 CA GLN A 7 0.602 3.290 3.017 1.00 0.00 C ATOM 92 C GLN A 7 -0.725 2.824 2.449 1.00 0.00 C ATOM 93 O GLN A 7 -1.775 3.304 2.864 1.00 0.00 O ATOM 94 CB GLN A 7 0.614 3.104 4.542 1.00 0.00 C ATOM 95 CG GLN A 7 0.766 1.660 5.031 1.00 0.00 C ATOM 96 CD GLN A 7 0.827 1.569 6.554 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.249 2.503 7.226 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.470 0.439 7.107 1.00 0.00 N ATOM 0 H GLN A 7 0.584 5.335 3.446 1.00 0.00 H new ATOM 0 HA GLN A 7 1.418 2.703 2.596 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.430 3.697 4.956 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.313 3.510 4.947 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.071 1.065 4.667 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.672 1.228 4.607 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.122 -0.325 6.528 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.540 0.321 8.118 1.00 0.00 H new ATOM 107 N CYS A 8 -0.671 1.931 1.494 1.00 0.00 N ATOM 108 CA CYS A 8 -1.867 1.441 0.834 1.00 0.00 C ATOM 109 C CYS A 8 -2.620 0.439 1.681 1.00 0.00 C ATOM 110 O CYS A 8 -3.693 0.722 2.165 1.00 0.00 O ATOM 111 CB CYS A 8 -1.526 0.864 -0.544 1.00 0.00 C ATOM 112 SG CYS A 8 -0.022 -0.181 -0.564 1.00 0.00 S ATOM 0 H CYS A 8 0.197 1.521 1.149 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.533 2.292 0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.371 0.273 -0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.394 1.686 -1.248 1.00 0.00 H new ATOM 117 N GLY A 9 -2.049 -0.706 1.906 1.00 0.00 N ATOM 118 CA GLY A 9 -2.767 -1.702 2.636 1.00 0.00 C ATOM 119 C GLY A 9 -1.932 -2.863 3.008 1.00 0.00 C ATOM 120 O GLY A 9 -1.869 -3.848 2.280 1.00 0.00 O ATOM 0 H GLY A 9 -1.111 -0.969 1.603 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.180 -1.254 3.540 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.610 -2.046 2.037 1.00 0.00 H new ATOM 124 N GLY A 10 -1.234 -2.718 4.095 1.00 0.00 N ATOM 125 CA GLY A 10 -0.482 -3.803 4.649 1.00 0.00 C ATOM 126 C GLY A 10 -1.267 -4.408 5.783 1.00 0.00 C ATOM 127 O GLY A 10 -2.347 -3.890 6.120 1.00 0.00 O ATOM 0 H GLY A 10 -1.170 -1.846 4.621 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.284 -4.554 3.884 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.485 -3.449 5.006 1.00 0.00 H new ATOM 131 N ILE A 11 -0.752 -5.455 6.386 1.00 0.00 N ATOM 132 CA ILE A 11 -1.435 -6.106 7.494 1.00 0.00 C ATOM 133 C ILE A 11 -1.537 -5.148 8.687 1.00 0.00 C ATOM 134 O ILE A 11 -0.525 -4.625 9.174 1.00 0.00 O ATOM 135 CB ILE A 11 -0.716 -7.423 7.911 1.00 0.00 C ATOM 136 CG1 ILE A 11 -0.686 -8.403 6.724 1.00 0.00 C ATOM 137 CG2 ILE A 11 -1.408 -8.063 9.117 1.00 0.00 C ATOM 138 CD1 ILE A 11 0.059 -9.695 6.995 1.00 0.00 C ATOM 0 H ILE A 11 0.140 -5.879 6.131 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.440 -6.369 7.163 1.00 0.00 H new ATOM 0 HB ILE A 11 0.308 -7.184 8.198 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.711 -8.642 6.440 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.227 -7.906 5.870 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.888 -8.981 9.390 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.387 -7.370 9.958 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.443 -8.294 8.863 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.030 -10.325 6.106 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.095 -9.471 7.247 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.412 -10.219 7.827 1.00 0.00 H new ATOM 150 N GLY A 12 -2.752 -4.888 9.116 1.00 0.00 N ATOM 151 CA GLY A 12 -2.978 -3.991 10.223 1.00 0.00 C ATOM 152 C GLY A 12 -3.516 -2.654 9.765 1.00 0.00 C ATOM 153 O GLY A 12 -3.941 -1.828 10.578 1.00 0.00 O ATOM 0 H GLY A 12 -3.600 -5.287 8.713 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.681 -4.446 10.921 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.044 -3.840 10.765 1.00 0.00 H new ATOM 157 N TYR A 13 -3.501 -2.429 8.472 1.00 0.00 N ATOM 158 CA TYR A 13 -3.976 -1.182 7.918 1.00 0.00 C ATOM 159 C TYR A 13 -5.376 -1.400 7.353 1.00 0.00 C ATOM 160 O TYR A 13 -5.618 -2.386 6.661 1.00 0.00 O ATOM 161 CB TYR A 13 -3.008 -0.695 6.828 1.00 0.00 C ATOM 162 CG TYR A 13 -3.253 0.720 6.352 1.00 0.00 C ATOM 163 CD1 TYR A 13 -2.724 1.797 7.042 1.00 0.00 C ATOM 164 CD2 TYR A 13 -3.998 0.978 5.217 1.00 0.00 C ATOM 165 CE1 TYR A 13 -2.929 3.091 6.615 1.00 0.00 C ATOM 166 CE2 TYR A 13 -4.208 2.272 4.786 1.00 0.00 C ATOM 167 CZ TYR A 13 -3.673 3.322 5.489 1.00 0.00 C ATOM 168 OH TYR A 13 -3.884 4.612 5.061 1.00 0.00 O ATOM 0 H TYR A 13 -3.163 -3.098 7.780 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.021 -0.416 8.692 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.989 -0.765 7.209 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.076 -1.368 5.974 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.139 1.620 7.932 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.422 0.156 4.660 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.505 3.918 7.165 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.792 2.458 3.897 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.121 5.171 5.318 1.00 0.00 H new ATOM 178 N SER A 14 -6.287 -0.512 7.663 1.00 0.00 N ATOM 179 CA SER A 14 -7.669 -0.648 7.236 1.00 0.00 C ATOM 180 C SER A 14 -8.182 0.604 6.497 1.00 0.00 C ATOM 181 O SER A 14 -9.387 0.795 6.329 1.00 0.00 O ATOM 182 CB SER A 14 -8.520 -0.954 8.471 1.00 0.00 C ATOM 183 OG SER A 14 -8.194 -0.069 9.552 1.00 0.00 O ATOM 0 H SER A 14 -6.099 0.324 8.216 1.00 0.00 H new ATOM 0 HA SER A 14 -7.741 -1.464 6.517 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.577 -0.856 8.222 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.360 -1.987 8.781 1.00 0.00 H new ATOM 0 HG SER A 14 -8.752 -0.283 10.329 1.00 0.00 H new ATOM 189 N GLY A 15 -7.270 1.419 6.020 1.00 0.00 N ATOM 190 CA GLY A 15 -7.650 2.650 5.353 1.00 0.00 C ATOM 191 C GLY A 15 -7.737 2.494 3.838 1.00 0.00 C ATOM 192 O GLY A 15 -8.154 1.435 3.353 1.00 0.00 O ATOM 0 H GLY A 15 -6.265 1.257 6.079 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.614 2.984 5.736 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.925 3.428 5.593 1.00 0.00 H new ATOM 196 N PRO A 16 -7.353 3.534 3.066 1.00 0.00 N ATOM 197 CA PRO A 16 -7.394 3.495 1.602 1.00 0.00 C ATOM 198 C PRO A 16 -6.341 2.546 1.014 1.00 0.00 C ATOM 199 O PRO A 16 -5.170 2.888 0.900 1.00 0.00 O ATOM 200 CB PRO A 16 -7.123 4.946 1.190 1.00 0.00 C ATOM 201 CG PRO A 16 -6.378 5.541 2.331 1.00 0.00 C ATOM 202 CD PRO A 16 -6.851 4.833 3.567 1.00 0.00 C ATOM 0 HA PRO A 16 -8.346 3.116 1.231 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.539 4.992 0.271 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.053 5.483 1.004 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.303 5.415 2.200 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.568 6.612 2.401 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.041 4.698 4.284 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.635 5.395 4.074 1.00 0.00 H new ATOM 210 N THR A 17 -6.776 1.359 0.678 1.00 0.00 N ATOM 211 CA THR A 17 -5.909 0.309 0.195 1.00 0.00 C ATOM 212 C THR A 17 -5.632 0.398 -1.303 1.00 0.00 C ATOM 213 O THR A 17 -4.575 -0.044 -1.783 1.00 0.00 O ATOM 214 CB THR A 17 -6.510 -1.057 0.557 1.00 0.00 C ATOM 215 OG1 THR A 17 -7.900 -1.090 0.164 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.418 -1.301 2.051 1.00 0.00 C ATOM 0 H THR A 17 -7.758 1.088 0.732 1.00 0.00 H new ATOM 0 HA THR A 17 -4.944 0.434 0.686 1.00 0.00 H new ATOM 0 HB THR A 17 -5.950 -1.832 0.033 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.284 -1.962 0.393 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.849 -2.274 2.288 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.373 -1.282 2.359 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.966 -0.522 2.581 1.00 0.00 H new ATOM 224 N VAL A 18 -6.552 0.975 -2.038 1.00 0.00 N ATOM 225 CA VAL A 18 -6.405 1.087 -3.468 1.00 0.00 C ATOM 226 C VAL A 18 -5.571 2.313 -3.788 1.00 0.00 C ATOM 227 O VAL A 18 -5.896 3.421 -3.367 1.00 0.00 O ATOM 228 CB VAL A 18 -7.784 1.157 -4.196 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.609 1.267 -5.709 1.00 0.00 C ATOM 230 CG2 VAL A 18 -8.630 -0.063 -3.855 1.00 0.00 C ATOM 0 H VAL A 18 -7.414 1.376 -1.667 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.902 0.191 -3.831 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.297 2.054 -3.848 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.588 1.314 -6.186 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.047 2.170 -5.946 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.067 0.396 -6.077 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.588 0.003 -4.371 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.109 -0.967 -4.171 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.800 -0.099 -2.779 1.00 0.00 H new ATOM 240 N CYS A 19 -4.496 2.109 -4.491 1.00 0.00 N ATOM 241 CA CYS A 19 -3.605 3.189 -4.850 1.00 0.00 C ATOM 242 C CYS A 19 -4.164 4.030 -5.979 1.00 0.00 C ATOM 243 O CYS A 19 -5.015 3.572 -6.760 1.00 0.00 O ATOM 244 CB CYS A 19 -2.236 2.644 -5.217 1.00 0.00 C ATOM 245 SG CYS A 19 -1.397 1.826 -3.838 1.00 0.00 S ATOM 0 H CYS A 19 -4.207 1.193 -4.834 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.506 3.838 -3.980 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.343 1.936 -6.039 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.612 3.461 -5.579 1.00 0.00 H new ATOM 250 N ALA A 20 -3.710 5.261 -6.042 1.00 0.00 N ATOM 251 CA ALA A 20 -4.112 6.196 -7.059 1.00 0.00 C ATOM 252 C ALA A 20 -3.586 5.787 -8.437 1.00 0.00 C ATOM 253 O ALA A 20 -2.731 4.895 -8.554 1.00 0.00 O ATOM 254 CB ALA A 20 -3.640 7.586 -6.689 1.00 0.00 C ATOM 0 H ALA A 20 -3.040 5.644 -5.375 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.200 6.195 -7.118 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.946 8.292 -7.461 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.080 7.878 -5.736 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.553 7.591 -6.603 1.00 0.00 H new ATOM 260 N SER A 21 -4.077 6.443 -9.451 1.00 0.00 N ATOM 261 CA SER A 21 -3.736 6.152 -10.810 1.00 0.00 C ATOM 262 C SER A 21 -2.255 6.424 -11.105 1.00 0.00 C ATOM 263 O SER A 21 -1.764 7.563 -10.962 1.00 0.00 O ATOM 264 CB SER A 21 -4.654 6.965 -11.702 1.00 0.00 C ATOM 265 OG SER A 21 -4.738 8.316 -11.234 1.00 0.00 O ATOM 0 H SER A 21 -4.740 7.212 -9.350 1.00 0.00 H new ATOM 0 HA SER A 21 -3.877 5.089 -11.006 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.282 6.951 -12.726 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.647 6.516 -11.717 1.00 0.00 H new ATOM 0 HG SER A 21 -3.846 8.629 -10.975 1.00 0.00 H new ATOM 271 N GLY A 22 -1.548 5.383 -11.467 1.00 0.00 N ATOM 272 CA GLY A 22 -0.155 5.505 -11.783 1.00 0.00 C ATOM 273 C GLY A 22 0.724 5.095 -10.628 1.00 0.00 C ATOM 274 O GLY A 22 1.933 5.368 -10.627 1.00 0.00 O ATOM 0 H GLY A 22 -1.921 4.437 -11.549 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.075 4.887 -12.651 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.065 6.536 -12.058 1.00 0.00 H new ATOM 278 N THR A 23 0.132 4.468 -9.627 1.00 0.00 N ATOM 279 CA THR A 23 0.876 4.010 -8.479 1.00 0.00 C ATOM 280 C THR A 23 0.456 2.583 -8.150 1.00 0.00 C ATOM 281 O THR A 23 -0.724 2.233 -8.289 1.00 0.00 O ATOM 282 CB THR A 23 0.654 4.928 -7.229 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.711 4.909 -6.819 1.00 0.00 O ATOM 284 CG2 THR A 23 1.039 6.366 -7.526 1.00 0.00 C ATOM 0 H THR A 23 -0.867 4.266 -9.591 1.00 0.00 H new ATOM 0 HA THR A 23 1.937 4.048 -8.727 1.00 0.00 H new ATOM 0 HB THR A 23 1.288 4.536 -6.434 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.286 5.116 -7.585 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.873 6.978 -6.639 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.091 6.410 -7.806 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.429 6.744 -8.346 1.00 0.00 H new ATOM 292 N THR A 24 1.388 1.763 -7.752 1.00 0.00 N ATOM 293 CA THR A 24 1.086 0.401 -7.412 1.00 0.00 C ATOM 294 C THR A 24 1.343 0.151 -5.924 1.00 0.00 C ATOM 295 O THR A 24 2.256 0.740 -5.352 1.00 0.00 O ATOM 296 CB THR A 24 1.900 -0.581 -8.290 1.00 0.00 C ATOM 297 OG1 THR A 24 3.306 -0.235 -8.274 1.00 0.00 O ATOM 298 CG2 THR A 24 1.389 -0.570 -9.727 1.00 0.00 C ATOM 0 H THR A 24 2.371 2.017 -7.655 1.00 0.00 H new ATOM 0 HA THR A 24 0.029 0.224 -7.609 1.00 0.00 H new ATOM 0 HB THR A 24 1.775 -1.582 -7.876 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.451 0.518 -7.664 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.975 -1.267 -10.327 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.341 -0.869 -9.743 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.486 0.434 -10.140 1.00 0.00 H new ATOM 306 N CYS A 25 0.528 -0.676 -5.297 1.00 0.00 N ATOM 307 CA CYS A 25 0.694 -0.982 -3.884 1.00 0.00 C ATOM 308 C CYS A 25 1.827 -1.987 -3.717 1.00 0.00 C ATOM 309 O CYS A 25 1.646 -3.200 -3.901 1.00 0.00 O ATOM 310 CB CYS A 25 -0.635 -1.507 -3.263 1.00 0.00 C ATOM 311 SG CYS A 25 -0.575 -1.913 -1.470 1.00 0.00 S ATOM 0 H CYS A 25 -0.258 -1.150 -5.743 1.00 0.00 H new ATOM 0 HA CYS A 25 0.953 -0.070 -3.347 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.409 -0.756 -3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.941 -2.400 -3.808 1.00 0.00 H new ATOM 316 N GLN A 26 3.004 -1.471 -3.434 1.00 0.00 N ATOM 317 CA GLN A 26 4.181 -2.282 -3.288 1.00 0.00 C ATOM 318 C GLN A 26 4.352 -2.679 -1.840 1.00 0.00 C ATOM 319 O GLN A 26 4.383 -1.823 -0.941 1.00 0.00 O ATOM 320 CB GLN A 26 5.428 -1.550 -3.817 1.00 0.00 C ATOM 321 CG GLN A 26 5.343 -1.197 -5.301 1.00 0.00 C ATOM 322 CD GLN A 26 6.650 -0.667 -5.889 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.751 -1.019 -5.444 1.00 0.00 O ATOM 324 NE2 GLN A 26 6.544 0.162 -6.902 1.00 0.00 N ATOM 0 H GLN A 26 3.166 -0.473 -3.299 1.00 0.00 H new ATOM 0 HA GLN A 26 4.060 -3.186 -3.885 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.574 -0.636 -3.242 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.305 -2.175 -3.650 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.039 -2.083 -5.858 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.563 -0.449 -5.442 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.622 0.433 -7.245 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.383 0.535 -7.346 1.00 0.00 H new ATOM 333 N VAL A 27 4.437 -3.960 -1.602 1.00 0.00 N ATOM 334 CA VAL A 27 4.555 -4.477 -0.263 1.00 0.00 C ATOM 335 C VAL A 27 6.018 -4.409 0.169 1.00 0.00 C ATOM 336 O VAL A 27 6.836 -5.266 -0.201 1.00 0.00 O ATOM 337 CB VAL A 27 4.031 -5.942 -0.168 1.00 0.00 C ATOM 338 CG1 VAL A 27 3.999 -6.431 1.270 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.658 -6.072 -0.813 1.00 0.00 C ATOM 0 H VAL A 27 4.427 -4.675 -2.329 1.00 0.00 H new ATOM 0 HA VAL A 27 3.942 -3.868 0.402 1.00 0.00 H new ATOM 0 HB VAL A 27 4.728 -6.575 -0.717 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.629 -7.456 1.298 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.005 -6.397 1.688 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.340 -5.791 1.857 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.315 -7.104 -0.733 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.953 -5.415 -0.304 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.722 -5.791 -1.864 1.00 0.00 H new ATOM 349 N LEU A 28 6.359 -3.361 0.892 1.00 0.00 N ATOM 350 CA LEU A 28 7.730 -3.160 1.345 1.00 0.00 C ATOM 351 C LEU A 28 8.007 -4.076 2.521 1.00 0.00 C ATOM 352 O LEU A 28 9.087 -4.624 2.666 1.00 0.00 O ATOM 353 CB LEU A 28 7.971 -1.693 1.753 1.00 0.00 C ATOM 354 CG LEU A 28 7.581 -0.605 0.733 1.00 0.00 C ATOM 355 CD1 LEU A 28 8.002 0.760 1.229 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.179 -0.872 -0.638 1.00 0.00 C ATOM 0 H LEU A 28 5.708 -2.631 1.181 1.00 0.00 H new ATOM 0 HA LEU A 28 8.407 -3.396 0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.421 -1.504 2.675 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.030 -1.576 1.983 1.00 0.00 H new ATOM 0 HG LEU A 28 6.496 -0.630 0.631 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.719 1.516 0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.508 0.971 2.178 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.083 0.778 1.371 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.879 -0.081 -1.326 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.266 -0.894 -0.563 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.821 -1.832 -1.010 1.00 0.00 H new ATOM 368 N ASN A 29 7.008 -4.236 3.348 1.00 0.00 N ATOM 369 CA ASN A 29 7.051 -5.103 4.506 1.00 0.00 C ATOM 370 C ASN A 29 5.665 -5.684 4.640 1.00 0.00 C ATOM 371 O ASN A 29 4.743 -5.138 4.046 1.00 0.00 O ATOM 372 CB ASN A 29 7.386 -4.322 5.802 1.00 0.00 C ATOM 373 CG ASN A 29 8.727 -3.614 5.799 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.764 -4.204 6.130 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.715 -2.346 5.478 1.00 0.00 N ATOM 0 H ASN A 29 6.115 -3.756 3.236 1.00 0.00 H new ATOM 0 HA ASN A 29 7.824 -5.861 4.374 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.603 -3.583 5.975 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.361 -5.016 6.642 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.581 -1.807 5.495 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.840 -1.896 5.211 1.00 0.00 H new ATOM 382 N PRO A 30 5.456 -6.765 5.421 1.00 0.00 N ATOM 383 CA PRO A 30 4.123 -7.368 5.579 1.00 0.00 C ATOM 384 C PRO A 30 3.086 -6.371 6.111 1.00 0.00 C ATOM 385 O PRO A 30 1.902 -6.443 5.773 1.00 0.00 O ATOM 386 CB PRO A 30 4.352 -8.489 6.603 1.00 0.00 C ATOM 387 CG PRO A 30 5.799 -8.818 6.479 1.00 0.00 C ATOM 388 CD PRO A 30 6.484 -7.519 6.178 1.00 0.00 C ATOM 0 HA PRO A 30 3.724 -7.715 4.626 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.105 -8.161 7.613 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.728 -9.356 6.388 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.181 -9.258 7.400 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.969 -9.544 5.684 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.777 -6.997 7.089 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.390 -7.668 5.590 1.00 0.00 H new ATOM 396 N TYR A 31 3.523 -5.431 6.921 1.00 0.00 N ATOM 397 CA TYR A 31 2.592 -4.478 7.475 1.00 0.00 C ATOM 398 C TYR A 31 2.678 -3.149 6.735 1.00 0.00 C ATOM 399 O TYR A 31 1.694 -2.410 6.642 1.00 0.00 O ATOM 400 CB TYR A 31 2.919 -4.246 8.945 1.00 0.00 C ATOM 401 CG TYR A 31 3.106 -5.515 9.745 1.00 0.00 C ATOM 402 CD1 TYR A 31 4.378 -5.963 10.061 1.00 0.00 C ATOM 403 CD2 TYR A 31 2.024 -6.260 10.179 1.00 0.00 C ATOM 404 CE1 TYR A 31 4.566 -7.112 10.785 1.00 0.00 C ATOM 405 CE2 TYR A 31 2.203 -7.415 10.906 1.00 0.00 C ATOM 406 CZ TYR A 31 3.478 -7.835 11.208 1.00 0.00 C ATOM 407 OH TYR A 31 3.667 -8.981 11.941 1.00 0.00 O ATOM 0 H TYR A 31 4.495 -5.308 7.205 1.00 0.00 H new ATOM 0 HA TYR A 31 1.584 -4.879 7.370 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.828 -3.649 9.014 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.118 -3.660 9.396 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.237 -5.397 9.731 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.023 -5.930 9.944 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.565 -7.447 11.022 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.349 -7.987 11.237 1.00 0.00 H new ATOM 0 HH TYR A 31 2.797 -9.374 12.163 1.00 0.00 H new ATOM 417 N TYR A 32 3.833 -2.854 6.162 1.00 0.00 N ATOM 418 CA TYR A 32 3.973 -1.620 5.442 1.00 0.00 C ATOM 419 C TYR A 32 3.940 -1.849 3.941 1.00 0.00 C ATOM 420 O TYR A 32 4.845 -2.454 3.367 1.00 0.00 O ATOM 421 CB TYR A 32 5.229 -0.832 5.844 1.00 0.00 C ATOM 422 CG TYR A 32 5.183 0.595 5.328 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.856 0.968 4.177 1.00 0.00 C ATOM 424 CD2 TYR A 32 4.423 1.555 5.979 1.00 0.00 C ATOM 425 CE1 TYR A 32 5.772 2.259 3.686 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.338 2.847 5.504 1.00 0.00 C ATOM 427 CZ TYR A 32 5.009 3.197 4.358 1.00 0.00 C ATOM 428 OH TYR A 32 4.907 4.487 3.874 1.00 0.00 O ATOM 0 H TYR A 32 4.665 -3.444 6.185 1.00 0.00 H new ATOM 0 HA TYR A 32 3.114 -1.008 5.719 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.322 -0.824 6.930 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.114 -1.333 5.452 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.457 0.239 3.653 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.886 1.285 6.877 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.299 2.533 2.784 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.746 3.581 6.031 1.00 0.00 H new ATOM 0 HH TYR A 32 4.332 5.014 4.467 1.00 0.00 H new ATOM 438 N SER A 33 2.950 -1.351 3.317 1.00 0.00 N ATOM 439 CA SER A 33 2.826 -1.424 1.900 1.00 0.00 C ATOM 440 C SER A 33 2.651 0.004 1.417 1.00 0.00 C ATOM 441 O SER A 33 1.932 0.765 2.056 1.00 0.00 O ATOM 442 CB SER A 33 1.632 -2.312 1.559 1.00 0.00 C ATOM 443 OG SER A 33 1.777 -3.590 2.182 1.00 0.00 O ATOM 0 H SER A 33 2.179 -0.867 3.777 1.00 0.00 H new ATOM 0 HA SER A 33 3.696 -1.865 1.413 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.709 -1.838 1.894 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.555 -2.432 0.478 1.00 0.00 H new ATOM 0 HG SER A 33 1.006 -4.152 1.959 1.00 0.00 H new ATOM 449 N GLN A 34 3.306 0.377 0.350 1.00 0.00 N ATOM 450 CA GLN A 34 3.310 1.761 -0.076 1.00 0.00 C ATOM 451 C GLN A 34 2.933 1.892 -1.546 1.00 0.00 C ATOM 452 O GLN A 34 3.330 1.068 -2.369 1.00 0.00 O ATOM 453 CB GLN A 34 4.698 2.362 0.201 1.00 0.00 C ATOM 454 CG GLN A 34 4.858 3.824 -0.168 1.00 0.00 C ATOM 455 CD GLN A 34 6.196 4.398 0.261 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.184 4.359 -0.476 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.248 4.925 1.448 1.00 0.00 N ATOM 0 H GLN A 34 3.845 -0.254 -0.243 1.00 0.00 H new ATOM 0 HA GLN A 34 2.559 2.313 0.489 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.921 2.246 1.262 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.442 1.783 -0.346 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.750 3.935 -1.247 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.056 4.400 0.294 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.414 4.943 2.035 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.123 5.321 1.792 1.00 0.00 H new ATOM 466 N CYS A 35 2.135 2.896 -1.856 1.00 0.00 N ATOM 467 CA CYS A 35 1.753 3.180 -3.227 1.00 0.00 C ATOM 468 C CYS A 35 2.907 3.827 -3.954 1.00 0.00 C ATOM 469 O CYS A 35 3.272 4.978 -3.674 1.00 0.00 O ATOM 470 CB CYS A 35 0.528 4.085 -3.286 1.00 0.00 C ATOM 471 SG CYS A 35 -0.964 3.353 -2.576 1.00 0.00 S ATOM 0 H CYS A 35 1.735 3.535 -1.169 1.00 0.00 H new ATOM 0 HA CYS A 35 1.498 2.237 -3.711 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.750 5.014 -2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.332 4.346 -4.326 1.00 0.00 H new ATOM 476 N LEU A 36 3.488 3.093 -4.845 1.00 0.00 N ATOM 477 CA LEU A 36 4.614 3.521 -5.608 1.00 0.00 C ATOM 478 C LEU A 36 4.329 3.347 -7.069 1.00 0.00 C ATOM 479 O LEU A 36 4.267 4.359 -7.776 1.00 0.00 O ATOM 480 CB LEU A 36 5.857 2.762 -5.193 1.00 0.00 C ATOM 481 CG LEU A 36 6.328 3.013 -3.772 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.449 2.066 -3.414 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.779 4.458 -3.628 1.00 0.00 C ATOM 484 OXT LEU A 36 4.066 2.201 -7.502 1.00 0.00 O ATOM 0 H LEU A 36 3.181 2.146 -5.069 1.00 0.00 H new ATOM 0 HA LEU A 36 4.797 4.578 -5.417 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.668 1.695 -5.312 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.665 3.020 -5.877 1.00 0.00 H new ATOM 0 HG LEU A 36 5.501 2.834 -3.085 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.776 2.259 -2.392 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.096 1.038 -3.494 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.285 2.217 -4.097 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.116 4.634 -2.607 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.598 4.654 -4.319 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.946 5.123 -3.855 1.00 0.00 H new