USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=13 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 150:sc= -0.261 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.0153 K(o=-0.28,f=-0.85) USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= -0.0235 USER MOD Set 2.2: A 26 GLN : amide:sc= -9.94! C(o=-10!,f=-9.7!) USER MOD Set 3.1: A 4 HIS :FLIP no HD1:sc= -9.7! C(o=-11!,f=-9.7!) USER MOD Set 3.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 4.1: A 2 GLN : amide:sc= -0.131 K(o=0.82,f=-0.9!) USER MOD Set 4.2: A 13 TYR OH : rot -171:sc= 0.951 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0613 USER MOD Single : A 7 GLN : amide:sc= 0.227 K(o=0.23,f=-0.65) USER MOD Single : A 14 SER OG : rot 74:sc= 0.732 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 52:sc= 0.207! USER MOD Single : A 29 ASN :FLIP amide:sc= -3.92! C(o=-5.6!,f=-3.9!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.339 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -6.334 4.282 0.282 1.00 0.00 N ATOM 18 CA GLN A 2 -5.724 3.746 -0.974 1.00 0.00 C ATOM 19 C GLN A 2 -6.678 2.752 -1.641 1.00 0.00 C ATOM 20 O GLN A 2 -7.575 2.232 -1.009 1.00 0.00 O ATOM 21 CB GLN A 2 -4.418 3.029 -0.625 1.00 0.00 C ATOM 22 CG GLN A 2 -3.383 3.309 -1.716 1.00 0.00 C ATOM 23 CD GLN A 2 -2.889 4.753 -1.589 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.802 5.298 -0.505 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.555 5.404 -2.668 1.00 0.00 N ATOM 0 HA GLN A 2 -5.531 4.571 -1.660 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.048 3.372 0.341 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.590 1.956 -0.537 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.546 2.617 -1.625 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.823 3.149 -2.700 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.626 4.951 -3.579 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.222 6.366 -2.601 1.00 0.00 H new ATOM 34 N SER A 3 -6.462 2.512 -2.906 1.00 0.00 N ATOM 35 CA SER A 3 -7.347 1.558 -3.639 1.00 0.00 C ATOM 36 C SER A 3 -6.658 0.200 -3.800 1.00 0.00 C ATOM 37 O SER A 3 -5.483 0.058 -3.521 1.00 0.00 O ATOM 38 CB SER A 3 -7.663 2.131 -5.013 1.00 0.00 C ATOM 39 OG SER A 3 -6.866 3.304 -5.093 1.00 0.00 O ATOM 0 H SER A 3 -5.717 2.931 -3.462 1.00 0.00 H new ATOM 0 HA SER A 3 -8.266 1.417 -3.070 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.414 1.425 -5.806 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.723 2.362 -5.114 1.00 0.00 H new ATOM 0 HG SER A 3 -7.010 3.739 -5.959 1.00 0.00 H new ATOM 45 N HIS A 4 -7.407 -0.771 -4.249 1.00 0.00 N ATOM 46 CA HIS A 4 -6.821 -2.129 -4.429 1.00 0.00 C ATOM 47 C HIS A 4 -5.541 -2.024 -5.276 1.00 0.00 C ATOM 48 O HIS A 4 -5.420 -1.142 -6.102 1.00 0.00 O ATOM 49 CB HIS A 4 -7.865 -3.010 -5.136 1.00 0.00 C ATOM 50 CG HIS A 4 -7.416 -4.481 -5.170 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.489 -5.158 -4.392 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -7.903 -5.352 -5.928 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.478 -6.467 -4.750 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.391 -6.494 -5.713 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.392 -0.683 -4.497 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.561 -2.569 -3.466 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.822 -2.930 -4.620 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.020 -2.650 -6.153 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.662 -5.156 -6.671 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.882 -7.276 -4.354 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.652 -7.338 -6.223 1.00 0.00 H new ATOM 62 N TYR A 5 -4.612 -2.918 -5.047 1.00 0.00 N ATOM 63 CA TYR A 5 -3.323 -2.863 -5.810 1.00 0.00 C ATOM 64 C TYR A 5 -2.657 -1.492 -5.605 1.00 0.00 C ATOM 65 O TYR A 5 -1.718 -1.149 -6.292 1.00 0.00 O ATOM 66 CB TYR A 5 -3.575 -3.064 -7.315 1.00 0.00 C ATOM 67 CG TYR A 5 -4.378 -4.332 -7.579 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.790 -5.563 -7.422 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.695 -4.263 -7.988 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.504 -6.720 -7.669 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.410 -5.418 -8.237 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.819 -6.655 -8.078 1.00 0.00 C ATOM 73 OH TYR A 5 -6.533 -7.811 -8.331 1.00 0.00 O ATOM 0 H TYR A 5 -4.687 -3.678 -4.371 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.675 -3.658 -5.442 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.110 -2.203 -7.714 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.622 -3.119 -7.841 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.760 -5.627 -7.103 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.169 -3.301 -8.114 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.029 -7.681 -7.541 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.439 -5.353 -8.558 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.444 -7.579 -8.608 1.00 0.00 H new ATOM 83 N GLY A 6 -3.162 -0.743 -4.657 1.00 0.00 N ATOM 84 CA GLY A 6 -2.597 0.616 -4.403 1.00 0.00 C ATOM 85 C GLY A 6 -1.443 0.593 -3.378 1.00 0.00 C ATOM 86 O GLY A 6 -1.340 -0.304 -2.562 1.00 0.00 O ATOM 0 H GLY A 6 -3.937 -1.013 -4.051 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.237 1.038 -5.341 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.388 1.273 -4.041 1.00 0.00 H new ATOM 90 N GLN A 7 -0.602 1.596 -3.455 1.00 0.00 N ATOM 91 CA GLN A 7 0.562 1.685 -2.514 1.00 0.00 C ATOM 92 C GLN A 7 0.129 2.154 -1.123 1.00 0.00 C ATOM 93 O GLN A 7 -0.234 3.299 -0.949 1.00 0.00 O ATOM 94 CB GLN A 7 1.551 2.719 -3.055 1.00 0.00 C ATOM 95 CG GLN A 7 2.694 2.875 -2.050 1.00 0.00 C ATOM 96 CD GLN A 7 3.884 3.551 -2.726 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.740 4.254 -3.708 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.074 3.366 -2.230 1.00 0.00 N ATOM 0 H GLN A 7 -0.670 2.358 -4.129 1.00 0.00 H new ATOM 0 HA GLN A 7 1.006 0.692 -2.436 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.939 2.401 -4.023 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.051 3.675 -3.211 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.363 3.468 -1.197 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.988 1.899 -1.665 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.197 2.777 -1.407 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.883 3.810 -2.665 1.00 0.00 H new ATOM 107 N CYS A 8 0.173 1.265 -0.158 1.00 0.00 N ATOM 108 CA CYS A 8 -0.187 1.677 1.216 1.00 0.00 C ATOM 109 C CYS A 8 1.079 1.995 1.991 1.00 0.00 C ATOM 110 O CYS A 8 1.052 2.729 2.961 1.00 0.00 O ATOM 111 CB CYS A 8 -0.899 0.542 1.920 1.00 0.00 C ATOM 112 SG CYS A 8 -0.381 -1.144 1.532 1.00 0.00 S ATOM 0 H CYS A 8 0.440 0.287 -0.270 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.835 2.552 1.166 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.784 0.689 2.994 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.963 0.625 1.699 1.00 0.00 H new ATOM 117 N GLY A 9 2.174 1.436 1.543 1.00 0.00 N ATOM 118 CA GLY A 9 3.450 1.694 2.248 1.00 0.00 C ATOM 119 C GLY A 9 4.639 1.659 1.283 1.00 0.00 C ATOM 120 O GLY A 9 4.477 1.443 0.098 1.00 0.00 O ATOM 0 H GLY A 9 2.233 0.822 0.731 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.406 2.666 2.739 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.592 0.948 3.030 1.00 0.00 H new ATOM 124 N GLY A 10 5.804 1.875 1.822 1.00 0.00 N ATOM 125 CA GLY A 10 7.020 1.875 0.979 1.00 0.00 C ATOM 126 C GLY A 10 7.880 3.106 1.284 1.00 0.00 C ATOM 127 O GLY A 10 7.399 4.221 1.262 1.00 0.00 O ATOM 0 H GLY A 10 5.963 2.052 2.814 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.596 0.967 1.160 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.740 1.871 -0.074 1.00 0.00 H new ATOM 131 N ILE A 11 9.129 2.877 1.561 1.00 0.00 N ATOM 132 CA ILE A 11 10.027 4.020 1.874 1.00 0.00 C ATOM 133 C ILE A 11 9.880 5.124 0.817 1.00 0.00 C ATOM 134 O ILE A 11 9.613 4.855 -0.339 1.00 0.00 O ATOM 135 CB ILE A 11 11.472 3.517 1.902 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.558 2.311 2.844 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.408 4.624 2.418 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.009 1.854 2.923 1.00 0.00 C ATOM 0 H ILE A 11 9.566 1.956 1.585 1.00 0.00 H new ATOM 0 HA ILE A 11 9.757 4.437 2.844 1.00 0.00 H new ATOM 0 HB ILE A 11 11.775 3.234 0.894 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.192 2.579 3.835 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.926 1.501 2.479 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.434 4.255 2.434 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.344 5.491 1.760 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.110 4.911 3.426 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.084 0.996 3.591 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.356 1.572 1.929 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.626 2.667 3.306 1.00 0.00 H new ATOM 150 N GLY A 12 10.059 6.338 1.244 1.00 0.00 N ATOM 151 CA GLY A 12 9.942 7.484 0.304 1.00 0.00 C ATOM 152 C GLY A 12 8.476 7.792 -0.050 1.00 0.00 C ATOM 153 O GLY A 12 8.196 8.719 -0.783 1.00 0.00 O ATOM 0 H GLY A 12 10.282 6.589 2.207 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.400 8.367 0.750 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.496 7.263 -0.608 1.00 0.00 H new ATOM 157 N TYR A 13 7.574 7.012 0.480 1.00 0.00 N ATOM 158 CA TYR A 13 6.129 7.247 0.177 1.00 0.00 C ATOM 159 C TYR A 13 5.585 8.398 1.035 1.00 0.00 C ATOM 160 O TYR A 13 6.020 8.595 2.151 1.00 0.00 O ATOM 161 CB TYR A 13 5.372 5.946 0.486 1.00 0.00 C ATOM 162 CG TYR A 13 3.847 6.096 0.289 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.305 6.730 -0.825 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.985 5.582 1.236 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.940 6.836 -0.974 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.624 5.690 1.080 1.00 0.00 C ATOM 167 CZ TYR A 13 1.090 6.316 -0.025 1.00 0.00 C ATOM 168 OH TYR A 13 -0.277 6.415 -0.182 1.00 0.00 O ATOM 0 H TYR A 13 7.769 6.229 1.104 1.00 0.00 H new ATOM 0 HA TYR A 13 5.999 7.523 -0.869 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.743 5.150 -0.159 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.576 5.645 1.513 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.960 7.142 -1.578 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.385 5.089 2.110 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.533 7.332 -1.843 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.966 5.280 1.832 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.723 6.126 0.641 1.00 0.00 H new ATOM 178 N SER A 14 4.648 9.139 0.489 1.00 0.00 N ATOM 179 CA SER A 14 4.073 10.292 1.260 1.00 0.00 C ATOM 180 C SER A 14 2.552 10.352 1.106 1.00 0.00 C ATOM 181 O SER A 14 1.991 11.411 0.898 1.00 0.00 O ATOM 182 CB SER A 14 4.686 11.592 0.736 1.00 0.00 C ATOM 183 OG SER A 14 4.063 11.791 -0.523 1.00 0.00 O ATOM 0 H SER A 14 4.260 8.999 -0.444 1.00 0.00 H new ATOM 0 HA SER A 14 4.305 10.158 2.316 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.491 12.424 1.412 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.768 11.509 0.636 1.00 0.00 H new ATOM 0 HG SER A 14 3.136 12.080 -0.387 1.00 0.00 H new ATOM 189 N GLY A 15 1.924 9.205 1.209 1.00 0.00 N ATOM 190 CA GLY A 15 0.441 9.149 1.099 1.00 0.00 C ATOM 191 C GLY A 15 -0.130 8.294 2.245 1.00 0.00 C ATOM 192 O GLY A 15 0.610 7.716 3.013 1.00 0.00 O ATOM 0 H GLY A 15 2.380 8.306 1.365 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.025 10.156 1.141 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.153 8.725 0.137 1.00 0.00 H new ATOM 196 N PRO A 16 -1.441 8.232 2.336 1.00 0.00 N ATOM 197 CA PRO A 16 -2.091 7.449 3.387 1.00 0.00 C ATOM 198 C PRO A 16 -1.716 5.971 3.266 1.00 0.00 C ATOM 199 O PRO A 16 -1.301 5.523 2.219 1.00 0.00 O ATOM 200 CB PRO A 16 -3.595 7.637 3.164 1.00 0.00 C ATOM 201 CG PRO A 16 -3.765 8.517 1.893 1.00 0.00 C ATOM 202 CD PRO A 16 -2.352 8.910 1.409 1.00 0.00 C ATOM 0 HA PRO A 16 -1.783 7.774 4.381 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.088 6.674 3.034 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.055 8.116 4.028 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.298 7.969 1.116 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.354 9.406 2.118 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.182 8.590 0.381 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.211 9.991 1.434 1.00 0.00 H new ATOM 210 N THR A 17 -1.898 5.245 4.335 1.00 0.00 N ATOM 211 CA THR A 17 -1.520 3.791 4.326 1.00 0.00 C ATOM 212 C THR A 17 -2.718 2.894 4.633 1.00 0.00 C ATOM 213 O THR A 17 -2.550 1.765 5.054 1.00 0.00 O ATOM 214 CB THR A 17 -0.442 3.570 5.396 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.033 4.035 6.606 1.00 0.00 O ATOM 216 CG2 THR A 17 0.767 4.475 5.168 1.00 0.00 C ATOM 0 H THR A 17 -2.289 5.587 5.213 1.00 0.00 H new ATOM 0 HA THR A 17 -1.154 3.531 3.333 1.00 0.00 H new ATOM 0 HB THR A 17 -0.123 2.528 5.393 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.398 3.924 7.344 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.510 4.292 5.944 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.202 4.262 4.191 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.453 5.518 5.206 1.00 0.00 H new ATOM 224 N VAL A 18 -3.899 3.407 4.418 1.00 0.00 N ATOM 225 CA VAL A 18 -5.114 2.584 4.678 1.00 0.00 C ATOM 226 C VAL A 18 -5.711 2.102 3.351 1.00 0.00 C ATOM 227 O VAL A 18 -6.192 2.891 2.564 1.00 0.00 O ATOM 228 CB VAL A 18 -6.144 3.435 5.428 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.266 2.530 5.948 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.460 4.118 6.615 1.00 0.00 C ATOM 0 H VAL A 18 -4.074 4.352 4.077 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.844 1.716 5.280 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.559 4.186 4.757 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.001 3.132 6.482 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.748 2.029 5.108 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.848 1.784 6.624 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.187 4.726 7.154 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.052 3.361 7.285 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.653 4.754 6.253 1.00 0.00 H new ATOM 240 N CYS A 19 -5.666 0.814 3.132 1.00 0.00 N ATOM 241 CA CYS A 19 -6.223 0.269 1.858 1.00 0.00 C ATOM 242 C CYS A 19 -7.751 0.372 1.858 1.00 0.00 C ATOM 243 O CYS A 19 -8.380 0.318 2.897 1.00 0.00 O ATOM 244 CB CYS A 19 -5.816 -1.187 1.710 1.00 0.00 C ATOM 245 SG CYS A 19 -4.043 -1.583 1.695 1.00 0.00 S ATOM 0 H CYS A 19 -5.273 0.123 3.771 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.829 0.850 1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.276 -1.746 2.525 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.249 -1.562 0.783 1.00 0.00 H new ATOM 250 N ALA A 20 -8.317 0.521 0.693 1.00 0.00 N ATOM 251 CA ALA A 20 -9.801 0.627 0.609 1.00 0.00 C ATOM 252 C ALA A 20 -10.453 -0.566 1.306 1.00 0.00 C ATOM 253 O ALA A 20 -9.967 -1.676 1.213 1.00 0.00 O ATOM 254 CB ALA A 20 -10.212 0.641 -0.868 1.00 0.00 C ATOM 0 H ALA A 20 -7.822 0.574 -0.197 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.128 1.544 1.099 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.297 0.718 -0.943 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.752 1.495 -1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.880 -0.280 -1.347 1.00 0.00 H new ATOM 260 N SER A 21 -11.539 -0.315 1.993 1.00 0.00 N ATOM 261 CA SER A 21 -12.231 -1.433 2.699 1.00 0.00 C ATOM 262 C SER A 21 -12.281 -2.673 1.810 1.00 0.00 C ATOM 263 O SER A 21 -12.508 -2.577 0.620 1.00 0.00 O ATOM 264 CB SER A 21 -13.651 -1.011 3.049 1.00 0.00 C ATOM 265 OG SER A 21 -13.503 -0.249 4.239 1.00 0.00 O ATOM 0 H SER A 21 -11.971 0.603 2.094 1.00 0.00 H new ATOM 0 HA SER A 21 -11.678 -1.669 3.608 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.099 -0.420 2.250 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.296 -1.875 3.207 1.00 0.00 H new ATOM 0 HG SER A 21 -14.382 0.067 4.536 1.00 0.00 H new ATOM 271 N GLY A 22 -12.069 -3.812 2.411 1.00 0.00 N ATOM 272 CA GLY A 22 -12.084 -5.070 1.628 1.00 0.00 C ATOM 273 C GLY A 22 -10.653 -5.558 1.347 1.00 0.00 C ATOM 274 O GLY A 22 -10.429 -6.735 1.146 1.00 0.00 O ATOM 0 H GLY A 22 -11.887 -3.921 3.409 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.633 -5.837 2.174 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.610 -4.911 0.687 1.00 0.00 H new ATOM 278 N THR A 23 -9.718 -4.634 1.346 1.00 0.00 N ATOM 279 CA THR A 23 -8.292 -5.011 1.078 1.00 0.00 C ATOM 280 C THR A 23 -7.397 -4.693 2.276 1.00 0.00 C ATOM 281 O THR A 23 -7.792 -3.996 3.191 1.00 0.00 O ATOM 282 CB THR A 23 -7.791 -4.213 -0.129 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.581 -3.028 -0.135 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.120 -4.920 -1.431 1.00 0.00 C ATOM 0 H THR A 23 -9.880 -3.642 1.518 1.00 0.00 H new ATOM 0 HA THR A 23 -8.250 -6.083 0.888 1.00 0.00 H new ATOM 0 HB THR A 23 -6.714 -4.061 -0.057 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.548 -2.608 0.750 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.752 -4.329 -2.269 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.645 -5.901 -1.442 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.200 -5.039 -1.518 1.00 0.00 H new ATOM 292 N THR A 24 -6.202 -5.222 2.232 1.00 0.00 N ATOM 293 CA THR A 24 -5.224 -4.975 3.329 1.00 0.00 C ATOM 294 C THR A 24 -3.887 -4.552 2.734 1.00 0.00 C ATOM 295 O THR A 24 -3.760 -4.421 1.533 1.00 0.00 O ATOM 296 CB THR A 24 -5.028 -6.260 4.135 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.251 -7.312 3.204 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.102 -6.420 5.199 1.00 0.00 C ATOM 0 H THR A 24 -5.861 -5.818 1.478 1.00 0.00 H new ATOM 0 HA THR A 24 -5.603 -4.186 3.979 1.00 0.00 H new ATOM 0 HB THR A 24 -4.048 -6.255 4.611 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.140 -8.176 3.654 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.931 -7.344 5.752 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.064 -5.574 5.885 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.082 -6.458 4.724 1.00 0.00 H new ATOM 306 N CYS A 25 -2.915 -4.348 3.582 1.00 0.00 N ATOM 307 CA CYS A 25 -1.578 -3.918 3.063 1.00 0.00 C ATOM 308 C CYS A 25 -0.574 -5.080 3.025 1.00 0.00 C ATOM 309 O CYS A 25 -0.349 -5.744 4.017 1.00 0.00 O ATOM 310 CB CYS A 25 -1.024 -2.818 3.960 1.00 0.00 C ATOM 311 SG CYS A 25 0.340 -1.839 3.293 1.00 0.00 S ATOM 0 H CYS A 25 -2.982 -4.457 4.594 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.717 -3.558 2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.840 -2.140 4.210 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.692 -3.274 4.892 1.00 0.00 H new ATOM 316 N GLN A 26 0.002 -5.293 1.865 1.00 0.00 N ATOM 317 CA GLN A 26 1.032 -6.375 1.712 1.00 0.00 C ATOM 318 C GLN A 26 2.328 -5.773 1.147 1.00 0.00 C ATOM 319 O GLN A 26 2.333 -5.179 0.080 1.00 0.00 O ATOM 320 CB GLN A 26 0.513 -7.465 0.762 1.00 0.00 C ATOM 321 CG GLN A 26 -0.659 -8.209 1.417 1.00 0.00 C ATOM 322 CD GLN A 26 -1.819 -7.248 1.645 1.00 0.00 C ATOM 323 OE1 GLN A 26 -2.168 -6.469 0.788 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.443 -7.268 2.792 1.00 0.00 N ATOM 0 H GLN A 26 -0.196 -4.764 1.015 1.00 0.00 H new ATOM 0 HA GLN A 26 1.231 -6.819 2.687 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.192 -7.018 -0.179 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.314 -8.165 0.525 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.979 -9.034 0.781 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.342 -8.642 2.366 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.154 -7.923 3.519 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.220 -6.629 2.961 1.00 0.00 H new ATOM 333 N VAL A 27 3.400 -5.934 1.879 1.00 0.00 N ATOM 334 CA VAL A 27 4.702 -5.363 1.421 1.00 0.00 C ATOM 335 C VAL A 27 5.118 -5.950 0.073 1.00 0.00 C ATOM 336 O VAL A 27 4.843 -7.100 -0.213 1.00 0.00 O ATOM 337 CB VAL A 27 5.777 -5.692 2.456 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.112 -5.095 2.000 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.384 -5.081 3.799 1.00 0.00 C ATOM 0 H VAL A 27 3.431 -6.433 2.768 1.00 0.00 H new ATOM 0 HA VAL A 27 4.588 -4.285 1.309 1.00 0.00 H new ATOM 0 HB VAL A 27 5.873 -6.773 2.559 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.884 -5.326 2.734 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.390 -5.520 1.035 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.014 -4.014 1.905 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.148 -5.313 4.542 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.295 -4.000 3.695 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.428 -5.494 4.121 1.00 0.00 H new ATOM 349 N LEU A 28 5.779 -5.140 -0.731 1.00 0.00 N ATOM 350 CA LEU A 28 6.246 -5.639 -2.056 1.00 0.00 C ATOM 351 C LEU A 28 7.791 -5.723 -1.974 1.00 0.00 C ATOM 352 O LEU A 28 8.382 -6.760 -2.198 1.00 0.00 O ATOM 353 CB LEU A 28 5.822 -4.630 -3.157 1.00 0.00 C ATOM 354 CG LEU A 28 5.617 -5.330 -4.537 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.620 -6.424 -4.773 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.223 -5.903 -4.597 1.00 0.00 C ATOM 0 H LEU A 28 6.009 -4.168 -0.523 1.00 0.00 H new ATOM 0 HA LEU A 28 5.817 -6.611 -2.299 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.898 -4.135 -2.860 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.582 -3.855 -3.252 1.00 0.00 H new ATOM 0 HG LEU A 28 5.759 -4.582 -5.317 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.437 -6.881 -5.745 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.626 -6.006 -4.752 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.525 -7.179 -3.993 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.072 -6.394 -5.559 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.093 -6.629 -3.795 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.494 -5.101 -4.481 1.00 0.00 H new ATOM 368 N ASN A 29 8.392 -4.597 -1.650 1.00 0.00 N ATOM 369 CA ASN A 29 9.888 -4.537 -1.469 1.00 0.00 C ATOM 370 C ASN A 29 10.197 -3.369 -0.490 1.00 0.00 C ATOM 371 O ASN A 29 9.293 -2.677 -0.074 1.00 0.00 O ATOM 372 CB ASN A 29 10.600 -4.311 -2.819 1.00 0.00 C ATOM 373 CG ASN A 29 9.685 -4.676 -3.983 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.710 -3.873 -4.315 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 9.861 -5.699 -4.616 1.00 0.00 N flip ATOM 0 H ASN A 29 7.909 -3.711 -1.502 1.00 0.00 H new ATOM 0 HA ASN A 29 10.253 -5.482 -1.067 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.905 -3.268 -2.904 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.508 -4.913 -2.862 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.620 -6.331 -4.363 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.249 -5.925 -5.400 1.00 0.00 H new ATOM 382 N PRO A 30 11.465 -3.159 -0.140 1.00 0.00 N ATOM 383 CA PRO A 30 11.821 -2.085 0.803 1.00 0.00 C ATOM 384 C PRO A 30 11.596 -0.693 0.202 1.00 0.00 C ATOM 385 O PRO A 30 12.202 0.269 0.630 1.00 0.00 O ATOM 386 CB PRO A 30 13.323 -2.281 1.077 1.00 0.00 C ATOM 387 CG PRO A 30 13.767 -3.563 0.311 1.00 0.00 C ATOM 388 CD PRO A 30 12.605 -3.959 -0.618 1.00 0.00 C ATOM 0 HA PRO A 30 11.204 -2.139 1.700 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.892 -1.415 0.740 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.509 -2.388 2.146 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.673 -3.374 -0.264 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.995 -4.369 1.008 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.836 -3.738 -1.660 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.394 -5.027 -0.558 1.00 0.00 H new ATOM 396 N TYR A 31 10.735 -0.611 -0.769 1.00 0.00 N ATOM 397 CA TYR A 31 10.460 0.708 -1.389 1.00 0.00 C ATOM 398 C TYR A 31 9.058 0.724 -1.986 1.00 0.00 C ATOM 399 O TYR A 31 8.718 1.602 -2.757 1.00 0.00 O ATOM 400 CB TYR A 31 11.468 0.934 -2.507 1.00 0.00 C ATOM 401 CG TYR A 31 12.869 1.088 -1.915 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.657 -0.021 -1.691 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.364 2.337 -1.596 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.920 0.114 -1.159 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.629 2.473 -1.063 1.00 0.00 C ATOM 406 CZ TYR A 31 15.418 1.363 -0.841 1.00 0.00 C ATOM 407 OH TYR A 31 16.684 1.497 -0.309 1.00 0.00 O ATOM 0 H TYR A 31 10.213 -1.396 -1.158 1.00 0.00 H new ATOM 0 HA TYR A 31 10.537 1.489 -0.632 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.447 0.096 -3.203 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.202 1.826 -3.074 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.281 -1.004 -1.935 1.00 0.00 H new ATOM 0 HD2 TYR A 31 12.756 3.214 -1.765 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.526 -0.764 -0.989 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.005 3.455 -0.818 1.00 0.00 H new ATOM 0 HH TYR A 31 16.872 2.445 -0.147 1.00 0.00 H new ATOM 417 N TYR A 32 8.268 -0.247 -1.620 1.00 0.00 N ATOM 418 CA TYR A 32 6.897 -0.302 -2.177 1.00 0.00 C ATOM 419 C TYR A 32 6.082 -1.386 -1.497 1.00 0.00 C ATOM 420 O TYR A 32 6.511 -2.516 -1.405 1.00 0.00 O ATOM 421 CB TYR A 32 7.008 -0.632 -3.677 1.00 0.00 C ATOM 422 CG TYR A 32 5.626 -0.943 -4.283 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.535 -0.120 -4.062 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.460 -2.059 -5.070 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.306 -0.424 -4.622 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.235 -2.354 -5.629 1.00 0.00 C ATOM 427 CZ TYR A 32 3.151 -1.540 -5.409 1.00 0.00 C ATOM 428 OH TYR A 32 1.928 -1.832 -5.975 1.00 0.00 O ATOM 0 H TYR A 32 8.512 -0.993 -0.968 1.00 0.00 H new ATOM 0 HA TYR A 32 6.402 0.656 -2.016 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.458 0.209 -4.205 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.670 -1.487 -3.816 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.643 0.763 -3.450 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.300 -2.712 -5.252 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.460 0.222 -4.439 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.127 -3.234 -6.246 1.00 0.00 H new ATOM 0 HH TYR A 32 2.064 -2.307 -6.821 1.00 0.00 H new ATOM 438 N SER A 33 4.935 -1.011 -1.009 1.00 0.00 N ATOM 439 CA SER A 33 4.041 -2.015 -0.375 1.00 0.00 C ATOM 440 C SER A 33 2.681 -1.913 -1.019 1.00 0.00 C ATOM 441 O SER A 33 1.988 -0.914 -0.876 1.00 0.00 O ATOM 442 CB SER A 33 3.910 -1.767 1.111 1.00 0.00 C ATOM 443 OG SER A 33 5.205 -2.037 1.628 1.00 0.00 O ATOM 0 H SER A 33 4.579 -0.055 -1.022 1.00 0.00 H new ATOM 0 HA SER A 33 4.465 -3.009 -0.516 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.605 -0.741 1.318 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.159 -2.419 1.558 1.00 0.00 H new ATOM 0 HG SER A 33 5.206 -1.896 2.598 1.00 0.00 H new ATOM 449 N GLN A 34 2.322 -2.953 -1.701 1.00 0.00 N ATOM 450 CA GLN A 34 1.022 -2.941 -2.437 1.00 0.00 C ATOM 451 C GLN A 34 -0.165 -3.345 -1.550 1.00 0.00 C ATOM 452 O GLN A 34 0.000 -3.965 -0.520 1.00 0.00 O ATOM 453 CB GLN A 34 1.147 -3.932 -3.595 1.00 0.00 C ATOM 454 CG GLN A 34 -0.050 -3.798 -4.536 1.00 0.00 C ATOM 455 CD GLN A 34 0.346 -4.319 -5.917 1.00 0.00 C ATOM 456 OE1 GLN A 34 1.104 -5.261 -6.043 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.134 -3.732 -6.977 1.00 0.00 N ATOM 0 H GLN A 34 2.864 -3.813 -1.786 1.00 0.00 H new ATOM 0 HA GLN A 34 0.824 -1.926 -2.783 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.071 -3.748 -4.142 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.203 -4.950 -3.208 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.899 -4.362 -4.149 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.363 -2.756 -4.602 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.770 -2.941 -6.878 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.127 -4.064 -7.906 1.00 0.00 H new ATOM 466 N CYS A 35 -1.349 -2.966 -1.990 1.00 0.00 N ATOM 467 CA CYS A 35 -2.590 -3.320 -1.228 1.00 0.00 C ATOM 468 C CYS A 35 -3.258 -4.520 -1.901 1.00 0.00 C ATOM 469 O CYS A 35 -3.535 -4.484 -3.083 1.00 0.00 O ATOM 470 CB CYS A 35 -3.565 -2.133 -1.265 1.00 0.00 C ATOM 471 SG CYS A 35 -3.350 -0.810 -0.044 1.00 0.00 S ATOM 0 H CYS A 35 -1.505 -2.428 -2.842 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.332 -3.558 -0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.506 -1.684 -2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.575 -2.528 -1.154 1.00 0.00 H new ATOM 476 N LEU A 36 -3.510 -5.557 -1.147 1.00 0.00 N ATOM 477 CA LEU A 36 -4.141 -6.767 -1.757 1.00 0.00 C ATOM 478 C LEU A 36 -5.076 -7.440 -0.748 1.00 0.00 C ATOM 479 O LEU A 36 -5.100 -8.659 -0.755 1.00 0.00 O ATOM 480 CB LEU A 36 -3.035 -7.762 -2.172 1.00 0.00 C ATOM 481 CG LEU A 36 -2.252 -7.220 -3.386 1.00 0.00 C ATOM 482 CD1 LEU A 36 -1.100 -8.173 -3.701 1.00 0.00 C ATOM 483 CD2 LEU A 36 -3.174 -7.129 -4.615 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.718 -6.696 -0.028 1.00 0.00 O ATOM 0 H LEU A 36 -3.310 -5.621 -0.149 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.719 -6.467 -2.631 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.354 -7.928 -1.337 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.479 -8.727 -2.418 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.870 -6.227 -3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.541 -7.797 -4.558 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.438 -8.241 -2.838 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.498 -9.161 -3.932 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.610 -6.745 -5.465 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.561 -8.120 -4.854 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.005 -6.458 -4.398 1.00 0.00 H new