USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=12 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 32 TYR OH : rot 130:sc= -0.121 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.531 K(o=-0.65,f=-2.3!) USER MOD Set 2.1: A 24 THR OG1 : rot -30:sc= 1.41 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.0922 K(o=1.3,f=-1.8) USER MOD Single : A 2 GLN : amide:sc= -1.41 K(o=-1.4,f=-5.3!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.42 X(o=-1.4,f=-1.6) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.443 K(o=-0.44,f=-1.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc=-0.00583 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.063 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -20:sc= 0.0682 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0346 F(o=-1.1,f=-0.035) 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 17 N GLN A 2 -4.597 -5.140 3.861 1.00 0.00 N ATOM 18 CA GLN A 2 -4.375 -3.741 4.080 1.00 0.00 C ATOM 19 C GLN A 2 -5.436 -2.928 3.310 1.00 0.00 C ATOM 20 O GLN A 2 -5.707 -3.189 2.128 1.00 0.00 O ATOM 21 CB GLN A 2 -2.918 -3.423 3.683 1.00 0.00 C ATOM 22 CG GLN A 2 -2.282 -2.260 4.443 1.00 0.00 C ATOM 23 CD GLN A 2 -2.809 -0.903 4.066 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.877 0.000 4.891 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.134 -0.722 2.829 1.00 0.00 N ATOM 0 HA GLN A 2 -4.492 -3.461 5.127 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.311 -4.315 3.840 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.888 -3.200 2.616 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.438 -2.412 5.511 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.205 -2.277 4.273 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.067 -1.494 2.166 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.458 0.193 2.515 1.00 0.00 H new ATOM 34 N SER A 3 -6.011 -1.967 3.993 1.00 0.00 N ATOM 35 CA SER A 3 -7.157 -1.205 3.527 1.00 0.00 C ATOM 36 C SER A 3 -6.855 -0.208 2.370 1.00 0.00 C ATOM 37 O SER A 3 -5.689 0.112 2.059 1.00 0.00 O ATOM 38 CB SER A 3 -7.751 -0.493 4.729 1.00 0.00 C ATOM 39 OG SER A 3 -8.017 -1.438 5.764 1.00 0.00 O ATOM 0 H SER A 3 -5.688 -1.681 4.917 1.00 0.00 H new ATOM 0 HA SER A 3 -7.865 -1.906 3.085 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.062 0.271 5.089 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.671 0.017 4.444 1.00 0.00 H new ATOM 0 HG SER A 3 -8.399 -0.975 6.539 1.00 0.00 H new ATOM 45 N HIS A 4 -7.927 0.289 1.758 1.00 0.00 N ATOM 46 CA HIS A 4 -7.856 1.194 0.622 1.00 0.00 C ATOM 47 C HIS A 4 -7.260 2.517 1.085 1.00 0.00 C ATOM 48 O HIS A 4 -7.687 3.059 2.099 1.00 0.00 O ATOM 49 CB HIS A 4 -9.272 1.421 0.049 1.00 0.00 C ATOM 50 CG HIS A 4 -9.324 1.979 -1.357 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.482 2.058 -2.077 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.348 2.398 -2.194 1.00 0.00 C ATOM 53 CE1 HIS A 4 -10.225 2.494 -3.288 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.929 2.704 -3.391 1.00 0.00 N ATOM 0 H HIS A 4 -8.881 0.069 2.044 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.228 0.764 -0.159 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.808 0.472 0.065 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.808 2.101 0.711 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.297 2.477 -1.958 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.954 2.654 -4.069 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.442 3.038 -4.223 1.00 0.00 H new ATOM 63 N TYR A 5 -6.254 2.990 0.350 1.00 0.00 N ATOM 64 CA TYR A 5 -5.538 4.241 0.626 1.00 0.00 C ATOM 65 C TYR A 5 -4.563 4.136 1.804 1.00 0.00 C ATOM 66 O TYR A 5 -4.044 5.142 2.286 1.00 0.00 O ATOM 67 CB TYR A 5 -6.458 5.481 0.726 1.00 0.00 C ATOM 68 CG TYR A 5 -7.125 5.861 -0.589 1.00 0.00 C ATOM 69 CD1 TYR A 5 -8.495 5.766 -0.753 1.00 0.00 C ATOM 70 CD2 TYR A 5 -6.370 6.304 -1.668 1.00 0.00 C ATOM 71 CE1 TYR A 5 -9.097 6.104 -1.954 1.00 0.00 C ATOM 72 CE2 TYR A 5 -6.965 6.645 -2.870 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.328 6.542 -3.006 1.00 0.00 C ATOM 74 OH TYR A 5 -8.928 6.867 -4.207 1.00 0.00 O ATOM 0 H TYR A 5 -5.903 2.504 -0.475 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.925 4.405 -0.260 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.230 5.290 1.472 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.872 6.328 1.083 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.106 5.423 0.069 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.298 6.384 -1.567 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.168 6.024 -2.064 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.361 6.990 -3.696 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.245 7.160 -4.845 1.00 0.00 H new ATOM 84 N GLY A 6 -4.281 2.928 2.219 1.00 0.00 N ATOM 85 CA GLY A 6 -3.270 2.716 3.233 1.00 0.00 C ATOM 86 C GLY A 6 -1.964 2.294 2.584 1.00 0.00 C ATOM 87 O GLY A 6 -1.965 1.933 1.390 1.00 0.00 O ATOM 0 H GLY A 6 -4.731 2.079 1.876 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.121 3.631 3.807 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.601 1.950 3.934 1.00 0.00 H new ATOM 91 N GLN A 7 -0.869 2.327 3.333 1.00 0.00 N ATOM 92 CA GLN A 7 0.436 1.937 2.816 1.00 0.00 C ATOM 93 C GLN A 7 0.523 0.414 2.732 1.00 0.00 C ATOM 94 O GLN A 7 0.413 -0.271 3.735 1.00 0.00 O ATOM 95 CB GLN A 7 1.573 2.504 3.694 1.00 0.00 C ATOM 96 CG GLN A 7 2.985 2.237 3.153 1.00 0.00 C ATOM 97 CD GLN A 7 4.086 2.795 4.048 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.938 2.875 5.260 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.193 3.193 3.461 1.00 0.00 N ATOM 0 H GLN A 7 -0.860 2.623 4.309 1.00 0.00 H new ATOM 0 HA GLN A 7 0.554 2.354 1.816 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.434 3.580 3.797 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.493 2.075 4.693 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.127 1.162 3.041 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.076 2.676 2.160 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.290 3.115 2.449 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.955 3.580 4.018 1.00 0.00 H new ATOM 108 N CYS A 8 0.716 -0.093 1.539 1.00 0.00 N ATOM 109 CA CYS A 8 0.736 -1.533 1.308 1.00 0.00 C ATOM 110 C CYS A 8 2.091 -2.153 1.557 1.00 0.00 C ATOM 111 O CYS A 8 2.176 -3.252 2.068 1.00 0.00 O ATOM 112 CB CYS A 8 0.259 -1.854 -0.100 1.00 0.00 C ATOM 113 SG CYS A 8 1.143 -0.964 -1.423 1.00 0.00 S ATOM 0 H CYS A 8 0.864 0.469 0.700 1.00 0.00 H new ATOM 0 HA CYS A 8 0.051 -1.973 2.033 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.363 -2.926 -0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.804 -1.622 -0.171 1.00 0.00 H new ATOM 118 N GLY A 9 3.150 -1.459 1.209 1.00 0.00 N ATOM 119 CA GLY A 9 4.452 -2.041 1.389 1.00 0.00 C ATOM 120 C GLY A 9 5.534 -1.231 0.768 1.00 0.00 C ATOM 121 O GLY A 9 6.141 -1.641 -0.225 1.00 0.00 O ATOM 0 H GLY A 9 3.136 -0.520 0.812 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.652 -2.151 2.455 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.461 -3.042 0.958 1.00 0.00 H new ATOM 125 N GLY A 10 5.769 -0.089 1.333 1.00 0.00 N ATOM 126 CA GLY A 10 6.828 0.753 0.873 1.00 0.00 C ATOM 127 C GLY A 10 7.993 0.610 1.802 1.00 0.00 C ATOM 128 O GLY A 10 7.869 -0.084 2.823 1.00 0.00 O ATOM 0 H GLY A 10 5.237 0.284 2.120 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.117 0.477 -0.141 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.497 1.791 0.838 1.00 0.00 H new ATOM 132 N ILE A 11 9.096 1.257 1.493 1.00 0.00 N ATOM 133 CA ILE A 11 10.295 1.159 2.314 1.00 0.00 C ATOM 134 C ILE A 11 10.007 1.663 3.734 1.00 0.00 C ATOM 135 O ILE A 11 9.627 2.830 3.940 1.00 0.00 O ATOM 136 CB ILE A 11 11.479 1.956 1.710 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.736 1.521 0.259 1.00 0.00 C ATOM 138 CG2 ILE A 11 12.742 1.746 2.554 1.00 0.00 C ATOM 139 CD1 ILE A 11 12.788 2.348 -0.453 1.00 0.00 C ATOM 0 H ILE A 11 9.193 1.861 0.676 1.00 0.00 H new ATOM 0 HA ILE A 11 10.580 0.108 2.346 1.00 0.00 H new ATOM 0 HB ILE A 11 11.222 3.015 1.715 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.044 0.475 0.253 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.802 1.581 -0.299 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.567 2.311 2.120 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.561 2.092 3.572 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.996 0.686 2.571 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.912 1.980 -1.471 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.474 3.391 -0.480 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.736 2.268 0.080 1.00 0.00 H new ATOM 151 N GLY A 12 10.148 0.778 4.681 1.00 0.00 N ATOM 152 CA GLY A 12 9.893 1.091 6.054 1.00 0.00 C ATOM 153 C GLY A 12 8.667 0.373 6.568 1.00 0.00 C ATOM 154 O GLY A 12 8.556 0.104 7.765 1.00 0.00 O ATOM 0 H GLY A 12 10.445 -0.184 4.519 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.757 0.815 6.658 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.758 2.167 6.164 1.00 0.00 H new ATOM 158 N TYR A 13 7.763 0.033 5.676 1.00 0.00 N ATOM 159 CA TYR A 13 6.551 -0.657 6.060 1.00 0.00 C ATOM 160 C TYR A 13 6.858 -2.128 6.187 1.00 0.00 C ATOM 161 O TYR A 13 7.536 -2.698 5.333 1.00 0.00 O ATOM 162 CB TYR A 13 5.438 -0.432 5.027 1.00 0.00 C ATOM 163 CG TYR A 13 4.091 -1.038 5.405 1.00 0.00 C ATOM 164 CD1 TYR A 13 3.734 -2.321 4.998 1.00 0.00 C ATOM 165 CD2 TYR A 13 3.178 -0.318 6.160 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.508 -2.863 5.331 1.00 0.00 C ATOM 167 CE2 TYR A 13 1.954 -0.853 6.500 1.00 0.00 C ATOM 168 CZ TYR A 13 1.624 -2.125 6.083 1.00 0.00 C ATOM 169 OH TYR A 13 0.396 -2.646 6.401 1.00 0.00 O ATOM 0 H TYR A 13 7.844 0.224 4.677 1.00 0.00 H new ATOM 0 HA TYR A 13 6.198 -0.264 7.013 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.310 0.640 4.877 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.756 -0.852 4.072 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.429 -2.903 4.411 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.430 0.680 6.488 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.246 -3.858 5.004 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.256 -0.278 7.091 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.106 -1.997 6.937 1.00 0.00 H new ATOM 179 N SER A 14 6.395 -2.726 7.234 1.00 0.00 N ATOM 180 CA SER A 14 6.656 -4.107 7.480 1.00 0.00 C ATOM 181 C SER A 14 5.374 -4.768 7.918 1.00 0.00 C ATOM 182 O SER A 14 4.919 -4.570 9.046 1.00 0.00 O ATOM 183 CB SER A 14 7.720 -4.206 8.564 1.00 0.00 C ATOM 184 OG SER A 14 8.799 -3.291 8.239 1.00 0.00 O ATOM 0 H SER A 14 5.823 -2.271 7.946 1.00 0.00 H new ATOM 0 HA SER A 14 7.017 -4.609 6.582 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.294 -3.958 9.536 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.097 -5.226 8.632 1.00 0.00 H new ATOM 0 HG SER A 14 9.492 -3.343 8.930 1.00 0.00 H new ATOM 189 N GLY A 15 4.758 -5.495 7.026 1.00 0.00 N ATOM 190 CA GLY A 15 3.516 -6.135 7.344 1.00 0.00 C ATOM 191 C GLY A 15 2.889 -6.775 6.134 1.00 0.00 C ATOM 192 O GLY A 15 3.602 -7.085 5.164 1.00 0.00 O ATOM 0 H GLY A 15 5.096 -5.657 6.077 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.683 -6.892 8.110 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.827 -5.403 7.765 1.00 0.00 H new ATOM 196 N PRO A 16 1.568 -6.977 6.142 1.00 0.00 N ATOM 197 CA PRO A 16 0.854 -7.617 5.053 1.00 0.00 C ATOM 198 C PRO A 16 0.719 -6.693 3.853 1.00 0.00 C ATOM 199 O PRO A 16 0.165 -5.599 3.947 1.00 0.00 O ATOM 200 CB PRO A 16 -0.532 -7.931 5.652 1.00 0.00 C ATOM 201 CG PRO A 16 -0.395 -7.640 7.108 1.00 0.00 C ATOM 202 CD PRO A 16 0.652 -6.582 7.202 1.00 0.00 C ATOM 0 HA PRO A 16 1.373 -8.503 4.687 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.308 -7.315 5.197 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.810 -8.971 5.481 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.339 -7.297 7.531 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.103 -8.532 7.662 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.242 -5.585 7.038 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.136 -6.571 8.178 1.00 0.00 H new ATOM 210 N THR A 17 1.202 -7.153 2.736 1.00 0.00 N ATOM 211 CA THR A 17 1.213 -6.387 1.521 1.00 0.00 C ATOM 212 C THR A 17 -0.029 -6.657 0.665 1.00 0.00 C ATOM 213 O THR A 17 -0.234 -6.024 -0.381 1.00 0.00 O ATOM 214 CB THR A 17 2.504 -6.693 0.742 1.00 0.00 C ATOM 215 OG1 THR A 17 2.801 -8.114 0.840 1.00 0.00 O ATOM 216 CG2 THR A 17 3.676 -5.897 1.293 1.00 0.00 C ATOM 0 H THR A 17 1.606 -8.085 2.641 1.00 0.00 H new ATOM 0 HA THR A 17 1.189 -5.328 1.776 1.00 0.00 H new ATOM 0 HB THR A 17 2.353 -6.410 -0.300 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.622 -8.312 0.343 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.575 -6.133 0.724 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.463 -4.831 1.210 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.831 -6.156 2.340 1.00 0.00 H new ATOM 224 N VAL A 18 -0.847 -7.603 1.105 1.00 0.00 N ATOM 225 CA VAL A 18 -2.084 -7.917 0.418 1.00 0.00 C ATOM 226 C VAL A 18 -3.107 -6.823 0.695 1.00 0.00 C ATOM 227 O VAL A 18 -3.486 -6.593 1.852 1.00 0.00 O ATOM 228 CB VAL A 18 -2.664 -9.292 0.851 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.975 -9.584 0.123 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.661 -10.399 0.583 1.00 0.00 C ATOM 0 H VAL A 18 -0.672 -8.166 1.938 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.866 -7.974 -0.648 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.866 -9.251 1.921 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.361 -10.552 0.443 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.703 -8.807 0.358 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.798 -9.602 -0.952 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.083 -11.355 0.892 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.431 -10.431 -0.482 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.748 -10.207 1.146 1.00 0.00 H new ATOM 240 N CYS A 19 -3.515 -6.141 -0.341 1.00 0.00 N ATOM 241 CA CYS A 19 -4.488 -5.081 -0.229 1.00 0.00 C ATOM 242 C CYS A 19 -5.899 -5.645 -0.264 1.00 0.00 C ATOM 243 O CYS A 19 -6.102 -6.813 -0.618 1.00 0.00 O ATOM 244 CB CYS A 19 -4.299 -4.063 -1.354 1.00 0.00 C ATOM 245 SG CYS A 19 -2.683 -3.232 -1.343 1.00 0.00 S ATOM 0 H CYS A 19 -3.182 -6.303 -1.291 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.339 -4.579 0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.429 -4.568 -2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.083 -3.309 -1.282 1.00 0.00 H new ATOM 250 N ALA A 20 -6.857 -4.826 0.121 1.00 0.00 N ATOM 251 CA ALA A 20 -8.262 -5.195 0.125 1.00 0.00 C ATOM 252 C ALA A 20 -8.776 -5.468 -1.290 1.00 0.00 C ATOM 253 O ALA A 20 -8.149 -5.061 -2.290 1.00 0.00 O ATOM 254 CB ALA A 20 -9.088 -4.106 0.802 1.00 0.00 C ATOM 0 H ALA A 20 -6.682 -3.874 0.444 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.367 -6.120 0.692 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.140 -4.393 0.800 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.749 -3.978 1.830 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.966 -3.168 0.261 1.00 0.00 H new ATOM 260 N SER A 21 -9.898 -6.135 -1.356 1.00 0.00 N ATOM 261 CA SER A 21 -10.537 -6.524 -2.584 1.00 0.00 C ATOM 262 C SER A 21 -10.819 -5.294 -3.464 1.00 0.00 C ATOM 263 O SER A 21 -11.513 -4.341 -3.045 1.00 0.00 O ATOM 264 CB SER A 21 -11.839 -7.277 -2.246 1.00 0.00 C ATOM 265 OG SER A 21 -12.474 -7.797 -3.401 1.00 0.00 O ATOM 0 H SER A 21 -10.410 -6.433 -0.526 1.00 0.00 H new ATOM 0 HA SER A 21 -9.877 -7.181 -3.151 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.616 -8.093 -1.558 1.00 0.00 H new ATOM 0 HB3 SER A 21 -12.523 -6.603 -1.730 1.00 0.00 H new ATOM 0 HG SER A 21 -13.293 -8.267 -3.140 1.00 0.00 H new ATOM 271 N GLY A 22 -10.235 -5.296 -4.648 1.00 0.00 N ATOM 272 CA GLY A 22 -10.440 -4.224 -5.590 1.00 0.00 C ATOM 273 C GLY A 22 -9.336 -3.190 -5.553 1.00 0.00 C ATOM 274 O GLY A 22 -9.268 -2.313 -6.412 1.00 0.00 O ATOM 0 H GLY A 22 -9.613 -6.034 -4.976 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.509 -4.639 -6.596 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.393 -3.739 -5.379 1.00 0.00 H new ATOM 278 N THR A 23 -8.456 -3.291 -4.582 1.00 0.00 N ATOM 279 CA THR A 23 -7.404 -2.316 -4.451 1.00 0.00 C ATOM 280 C THR A 23 -6.064 -2.942 -4.797 1.00 0.00 C ATOM 281 O THR A 23 -5.832 -4.119 -4.509 1.00 0.00 O ATOM 282 CB THR A 23 -7.377 -1.683 -3.031 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.040 -2.653 -2.039 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.737 -1.120 -2.691 1.00 0.00 C ATOM 0 H THR A 23 -8.449 -4.031 -3.880 1.00 0.00 H new ATOM 0 HA THR A 23 -7.604 -1.508 -5.155 1.00 0.00 H new ATOM 0 HB THR A 23 -6.624 -0.895 -3.038 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.212 -3.552 -2.389 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.709 -0.679 -1.695 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.007 -0.355 -3.419 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.478 -1.919 -2.713 1.00 0.00 H new ATOM 292 N THR A 24 -5.212 -2.187 -5.429 1.00 0.00 N ATOM 293 CA THR A 24 -3.929 -2.671 -5.861 1.00 0.00 C ATOM 294 C THR A 24 -2.796 -1.936 -5.158 1.00 0.00 C ATOM 295 O THR A 24 -2.882 -0.738 -4.930 1.00 0.00 O ATOM 296 CB THR A 24 -3.780 -2.532 -7.394 1.00 0.00 C ATOM 297 OG1 THR A 24 -4.096 -1.180 -7.823 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.685 -3.516 -8.115 1.00 0.00 C ATOM 0 H THR A 24 -5.388 -1.210 -5.662 1.00 0.00 H new ATOM 0 HA THR A 24 -3.869 -3.726 -5.595 1.00 0.00 H new ATOM 0 HB THR A 24 -2.743 -2.752 -7.646 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.760 -0.791 -7.216 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.564 -3.400 -9.192 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.419 -4.533 -7.827 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.723 -3.322 -7.844 1.00 0.00 H new ATOM 306 N CYS A 25 -1.757 -2.646 -4.802 1.00 0.00 N ATOM 307 CA CYS A 25 -0.615 -2.030 -4.156 1.00 0.00 C ATOM 308 C CYS A 25 0.211 -1.301 -5.202 1.00 0.00 C ATOM 309 O CYS A 25 0.831 -1.933 -6.061 1.00 0.00 O ATOM 310 CB CYS A 25 0.236 -3.088 -3.435 1.00 0.00 C ATOM 311 SG CYS A 25 1.772 -2.450 -2.655 1.00 0.00 S ATOM 0 H CYS A 25 -1.673 -3.652 -4.946 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.963 -1.318 -3.408 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.375 -3.561 -2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.506 -3.865 -4.151 1.00 0.00 H new ATOM 316 N GLN A 26 0.177 0.008 -5.181 1.00 0.00 N ATOM 317 CA GLN A 26 0.907 0.786 -6.145 1.00 0.00 C ATOM 318 C GLN A 26 1.959 1.632 -5.469 1.00 0.00 C ATOM 319 O GLN A 26 1.733 2.179 -4.385 1.00 0.00 O ATOM 320 CB GLN A 26 -0.033 1.653 -6.984 1.00 0.00 C ATOM 321 CG GLN A 26 -1.041 0.848 -7.786 1.00 0.00 C ATOM 322 CD GLN A 26 -1.899 1.699 -8.690 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.472 2.758 -9.174 1.00 0.00 O ATOM 324 NE2 GLN A 26 -3.106 1.268 -8.919 1.00 0.00 N ATOM 0 H GLN A 26 -0.351 0.557 -4.503 1.00 0.00 H new ATOM 0 HA GLN A 26 1.410 0.093 -6.819 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.567 2.338 -6.326 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.559 2.263 -7.666 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.510 0.111 -8.388 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.684 0.296 -7.100 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.422 0.392 -8.503 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.735 1.806 -9.514 1.00 0.00 H new ATOM 333 N VAL A 27 3.099 1.726 -6.098 1.00 0.00 N ATOM 334 CA VAL A 27 4.206 2.490 -5.575 1.00 0.00 C ATOM 335 C VAL A 27 4.069 3.915 -6.080 1.00 0.00 C ATOM 336 O VAL A 27 4.152 4.164 -7.284 1.00 0.00 O ATOM 337 CB VAL A 27 5.569 1.900 -6.039 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.736 2.646 -5.411 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.654 0.414 -5.722 1.00 0.00 C ATOM 0 H VAL A 27 3.290 1.274 -6.992 1.00 0.00 H new ATOM 0 HA VAL A 27 4.186 2.457 -4.486 1.00 0.00 H new ATOM 0 HB VAL A 27 5.631 2.026 -7.120 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.674 2.210 -5.755 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.696 3.696 -5.702 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.676 2.568 -4.325 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.616 0.025 -6.056 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.556 0.265 -4.647 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.851 -0.114 -6.236 1.00 0.00 H new ATOM 349 N LEU A 28 3.826 4.831 -5.181 1.00 0.00 N ATOM 350 CA LEU A 28 3.607 6.215 -5.555 1.00 0.00 C ATOM 351 C LEU A 28 4.881 7.016 -5.416 1.00 0.00 C ATOM 352 O LEU A 28 5.105 7.983 -6.146 1.00 0.00 O ATOM 353 CB LEU A 28 2.501 6.832 -4.692 1.00 0.00 C ATOM 354 CG LEU A 28 1.122 6.170 -4.786 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.140 6.851 -3.855 1.00 0.00 C ATOM 356 CD2 LEU A 28 0.607 6.210 -6.212 1.00 0.00 C ATOM 0 H LEU A 28 3.773 4.649 -4.179 1.00 0.00 H new ATOM 0 HA LEU A 28 3.296 6.240 -6.599 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.824 6.806 -3.651 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.397 7.882 -4.967 1.00 0.00 H new ATOM 0 HG LEU A 28 1.223 5.128 -4.483 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.833 6.367 -3.936 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.499 6.775 -2.829 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.047 7.902 -4.130 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.373 5.735 -6.258 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.524 7.246 -6.540 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.299 5.677 -6.864 1.00 0.00 H new ATOM 368 N ASN A 29 5.701 6.619 -4.478 1.00 0.00 N ATOM 369 CA ASN A 29 6.969 7.273 -4.186 1.00 0.00 C ATOM 370 C ASN A 29 7.898 6.185 -3.706 1.00 0.00 C ATOM 371 O ASN A 29 7.409 5.103 -3.417 1.00 0.00 O ATOM 372 CB ASN A 29 6.815 8.333 -3.068 1.00 0.00 C ATOM 373 CG ASN A 29 5.889 9.481 -3.394 1.00 0.00 C ATOM 374 OD1 ASN A 29 4.650 9.364 -3.001 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 6.299 10.483 -3.968 1.00 0.00 N flip ATOM 0 H ASN A 29 5.510 5.816 -3.878 1.00 0.00 H new ATOM 0 HA ASN A 29 7.343 7.785 -5.072 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.451 7.838 -2.168 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.800 8.737 -2.834 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.274 10.540 -4.261 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.665 11.260 -4.153 1.00 0.00 H new ATOM 382 N PRO A 30 9.235 6.430 -3.589 1.00 0.00 N ATOM 383 CA PRO A 30 10.192 5.400 -3.134 1.00 0.00 C ATOM 384 C PRO A 30 9.773 4.714 -1.825 1.00 0.00 C ATOM 385 O PRO A 30 9.863 3.497 -1.699 1.00 0.00 O ATOM 386 CB PRO A 30 11.490 6.189 -2.932 1.00 0.00 C ATOM 387 CG PRO A 30 11.388 7.323 -3.889 1.00 0.00 C ATOM 388 CD PRO A 30 9.933 7.697 -3.932 1.00 0.00 C ATOM 0 HA PRO A 30 10.270 4.585 -3.854 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.584 6.543 -1.905 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.365 5.573 -3.138 1.00 0.00 H new ATOM 0 HG2 PRO A 30 11.998 8.165 -3.563 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.746 7.034 -4.877 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.701 8.488 -3.219 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.642 8.061 -4.917 1.00 0.00 H new ATOM 396 N TYR A 31 9.307 5.484 -0.858 1.00 0.00 N ATOM 397 CA TYR A 31 8.905 4.891 0.403 1.00 0.00 C ATOM 398 C TYR A 31 7.391 4.719 0.461 1.00 0.00 C ATOM 399 O TYR A 31 6.871 3.854 1.178 1.00 0.00 O ATOM 400 CB TYR A 31 9.366 5.770 1.589 1.00 0.00 C ATOM 401 CG TYR A 31 10.871 5.988 1.677 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.511 6.915 0.866 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.646 5.266 2.570 1.00 0.00 C ATOM 404 CE1 TYR A 31 12.866 7.113 0.938 1.00 0.00 C ATOM 405 CE2 TYR A 31 13.011 5.462 2.651 1.00 0.00 C ATOM 406 CZ TYR A 31 13.615 6.386 1.831 1.00 0.00 C ATOM 407 OH TYR A 31 14.982 6.577 1.896 1.00 0.00 O ATOM 0 H TYR A 31 9.199 6.497 -0.918 1.00 0.00 H new ATOM 0 HA TYR A 31 9.378 3.912 0.476 1.00 0.00 H new ATOM 0 HB2 TYR A 31 8.876 6.741 1.515 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.025 5.311 2.517 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.929 7.493 0.163 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.175 4.538 3.214 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.343 7.838 0.295 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.601 4.893 3.354 1.00 0.00 H new ATOM 0 HH TYR A 31 15.363 5.987 2.579 1.00 0.00 H new ATOM 417 N TYR A 32 6.679 5.522 -0.287 1.00 0.00 N ATOM 418 CA TYR A 32 5.248 5.480 -0.214 1.00 0.00 C ATOM 419 C TYR A 32 4.617 4.557 -1.264 1.00 0.00 C ATOM 420 O TYR A 32 4.636 4.855 -2.463 1.00 0.00 O ATOM 421 CB TYR A 32 4.665 6.884 -0.298 1.00 0.00 C ATOM 422 CG TYR A 32 3.244 6.965 0.173 1.00 0.00 C ATOM 423 CD1 TYR A 32 2.939 6.674 1.490 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.212 7.344 -0.676 1.00 0.00 C ATOM 425 CE1 TYR A 32 1.661 6.759 1.958 1.00 0.00 C ATOM 426 CE2 TYR A 32 0.917 7.427 -0.212 1.00 0.00 C ATOM 427 CZ TYR A 32 0.650 7.130 1.107 1.00 0.00 C ATOM 428 OH TYR A 32 -0.635 7.242 1.590 1.00 0.00 O ATOM 0 H TYR A 32 7.062 6.202 -0.943 1.00 0.00 H new ATOM 0 HA TYR A 32 4.998 5.051 0.756 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.277 7.560 0.298 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.719 7.231 -1.330 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.729 6.373 2.162 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.426 7.576 -1.709 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.446 6.536 2.992 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.118 7.722 -0.876 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.011 8.106 1.321 1.00 0.00 H new ATOM 438 N SER A 33 4.002 3.505 -0.804 1.00 0.00 N ATOM 439 CA SER A 33 3.261 2.600 -1.652 1.00 0.00 C ATOM 440 C SER A 33 1.879 2.470 -1.033 1.00 0.00 C ATOM 441 O SER A 33 1.771 2.222 0.159 1.00 0.00 O ATOM 442 CB SER A 33 3.957 1.239 -1.714 1.00 0.00 C ATOM 443 OG SER A 33 5.329 1.389 -2.042 1.00 0.00 O ATOM 0 H SER A 33 3.998 3.244 0.182 1.00 0.00 H new ATOM 0 HA SER A 33 3.198 2.974 -2.674 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.861 0.733 -0.754 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.468 0.609 -2.457 1.00 0.00 H new ATOM 0 HG SER A 33 5.756 0.507 -2.075 1.00 0.00 H new ATOM 449 N GLN A 34 0.852 2.642 -1.813 1.00 0.00 N ATOM 450 CA GLN A 34 -0.503 2.700 -1.300 1.00 0.00 C ATOM 451 C GLN A 34 -1.437 1.783 -2.088 1.00 0.00 C ATOM 452 O GLN A 34 -1.245 1.575 -3.286 1.00 0.00 O ATOM 453 CB GLN A 34 -0.975 4.166 -1.338 1.00 0.00 C ATOM 454 CG GLN A 34 -2.450 4.394 -1.081 1.00 0.00 C ATOM 455 CD GLN A 34 -2.807 5.862 -1.101 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.084 6.420 -2.136 1.00 0.00 O ATOM 457 NE2 GLN A 34 -2.894 6.467 0.047 1.00 0.00 N ATOM 0 H GLN A 34 0.921 2.747 -2.825 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.522 2.342 -0.271 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.406 4.730 -0.599 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.728 4.582 -2.315 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.035 3.868 -1.835 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.720 3.968 -0.115 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.653 5.970 0.905 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.203 7.438 0.090 1.00 0.00 H new ATOM 466 N CYS A 35 -2.406 1.195 -1.399 1.00 0.00 N ATOM 467 CA CYS A 35 -3.397 0.372 -2.034 1.00 0.00 C ATOM 468 C CYS A 35 -4.441 1.242 -2.707 1.00 0.00 C ATOM 469 O CYS A 35 -5.276 1.877 -2.031 1.00 0.00 O ATOM 470 CB CYS A 35 -4.081 -0.544 -1.028 1.00 0.00 C ATOM 471 SG CYS A 35 -2.967 -1.644 -0.108 1.00 0.00 S ATOM 0 H CYS A 35 -2.517 1.282 -0.389 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.892 -0.244 -2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.630 0.071 -0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.815 -1.154 -1.555 1.00 0.00 H new ATOM 476 N LEU A 36 -4.365 1.302 -3.999 1.00 0.00 N ATOM 477 CA LEU A 36 -5.285 2.027 -4.810 1.00 0.00 C ATOM 478 C LEU A 36 -6.269 1.055 -5.371 1.00 0.00 C ATOM 479 O LEU A 36 -5.897 0.256 -6.256 1.00 0.00 O ATOM 480 CB LEU A 36 -4.565 2.775 -5.936 1.00 0.00 C ATOM 481 CG LEU A 36 -3.609 3.882 -5.499 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.960 4.523 -6.703 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.345 4.926 -4.692 1.00 0.00 C ATOM 484 OXT LEU A 36 -7.411 1.047 -4.911 1.00 0.00 O ATOM 0 H LEU A 36 -3.635 0.831 -4.534 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.795 2.777 -4.205 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.005 2.050 -6.526 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.316 3.210 -6.595 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.833 3.439 -4.875 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.281 5.310 -6.375 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.401 3.770 -7.259 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.729 4.952 -7.346 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.649 5.708 -4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.139 5.362 -5.299 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.779 4.462 -3.806 1.00 0.00 H new