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 150:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.244 X(o=-0.24,f=-0.0079) USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 26 GLN : amide:sc= -4.99! C(o=-5!,f=-13!) USER MOD Set 3.1: A 4 HIS : no HE2:sc= -11.7! C(o=-12!,f=-9.4!) USER MOD Set 3.2: A 5 TYR OH : rot 180:sc= -0.667 USER MOD Set 4.1: A 2 GLN : amide:sc= -12.2! C(o=-11!,f=-9!) USER MOD Set 4.2: A 13 TYR OH : rot 134:sc= 1.59 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0942 USER MOD Single : A 7 GLN : amide:sc= 0.11 K(o=0.11,f=-1.3!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 19:sc= 0.202! USER MOD Single : A 23 THR OG1 : rot 65:sc= 0.344 USER MOD Single : A 29 ASN : amide:sc= -2.4 K(o=-2.4,f=-4.6!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.3 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -7.243 4.275 0.069 1.00 0.00 N ATOM 18 CA GLN A 2 -6.496 3.824 -1.138 1.00 0.00 C ATOM 19 C GLN A 2 -7.302 2.766 -1.877 1.00 0.00 C ATOM 20 O GLN A 2 -8.219 2.196 -1.327 1.00 0.00 O ATOM 21 CB GLN A 2 -5.178 3.200 -0.685 1.00 0.00 C ATOM 22 CG GLN A 2 -4.008 3.822 -1.442 1.00 0.00 C ATOM 23 CD GLN A 2 -2.722 3.338 -0.797 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.095 4.047 -0.045 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.301 2.131 -1.053 1.00 0.00 N ATOM 0 HA GLN A 2 -6.318 4.674 -1.797 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -5.047 3.349 0.387 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.200 2.124 -0.857 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.039 3.535 -2.493 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.066 4.910 -1.407 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.828 1.531 -1.687 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.444 1.787 -0.619 1.00 0.00 H new ATOM 34 N SER A 3 -6.938 2.518 -3.105 1.00 0.00 N ATOM 35 CA SER A 3 -7.672 1.497 -3.891 1.00 0.00 C ATOM 36 C SER A 3 -6.890 0.181 -3.933 1.00 0.00 C ATOM 37 O SER A 3 -5.788 0.088 -3.427 1.00 0.00 O ATOM 38 CB SER A 3 -7.863 2.014 -5.309 1.00 0.00 C ATOM 39 OG SER A 3 -7.002 3.139 -5.389 1.00 0.00 O ATOM 0 H SER A 3 -6.168 2.977 -3.592 1.00 0.00 H new ATOM 0 HA SER A 3 -8.637 1.312 -3.420 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.599 1.257 -6.048 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.900 2.292 -5.495 1.00 0.00 H new ATOM 0 HG SER A 3 -7.064 3.535 -6.283 1.00 0.00 H new ATOM 45 N HIS A 4 -7.484 -0.804 -4.540 1.00 0.00 N ATOM 46 CA HIS A 4 -6.820 -2.131 -4.635 1.00 0.00 C ATOM 47 C HIS A 4 -5.503 -1.974 -5.422 1.00 0.00 C ATOM 48 O HIS A 4 -5.442 -1.216 -6.367 1.00 0.00 O ATOM 49 CB HIS A 4 -7.789 -3.071 -5.379 1.00 0.00 C ATOM 50 CG HIS A 4 -7.338 -4.541 -5.311 1.00 0.00 C ATOM 51 ND1 HIS A 4 -7.960 -5.490 -5.850 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.289 -5.141 -4.630 1.00 0.00 C ATOM 53 CE1 HIS A 4 -7.424 -6.610 -5.579 1.00 0.00 C ATOM 54 NE2 HIS A 4 -6.351 -6.484 -4.807 1.00 0.00 N ATOM 0 H HIS A 4 -8.404 -0.748 -4.976 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.586 -2.538 -3.651 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.786 -2.978 -4.948 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.863 -2.763 -6.422 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -8.790 -5.376 -6.432 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.541 -4.621 -4.050 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.799 -7.558 -5.936 1.00 0.00 H new ATOM 62 N TYR A 5 -4.476 -2.661 -4.985 1.00 0.00 N ATOM 63 CA TYR A 5 -3.143 -2.578 -5.681 1.00 0.00 C ATOM 64 C TYR A 5 -2.503 -1.202 -5.464 1.00 0.00 C ATOM 65 O TYR A 5 -1.530 -0.862 -6.107 1.00 0.00 O ATOM 66 CB TYR A 5 -3.295 -2.832 -7.190 1.00 0.00 C ATOM 67 CG TYR A 5 -4.179 -4.048 -7.431 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.655 -5.314 -7.313 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.507 -3.902 -7.774 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.444 -6.423 -7.533 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.298 -5.010 -7.994 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.771 -6.279 -7.874 1.00 0.00 C ATOM 73 OH TYR A 5 -6.562 -7.388 -8.092 1.00 0.00 O ATOM 0 H TYR A 5 -4.499 -3.279 -4.174 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.500 -3.347 -5.252 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.729 -1.956 -7.672 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.315 -2.990 -7.640 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.616 -5.441 -7.046 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.930 -2.913 -7.871 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.019 -7.411 -7.437 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.337 -4.883 -8.262 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.471 -7.102 -8.322 1.00 0.00 H new ATOM 83 N GLY A 6 -3.060 -0.440 -4.558 1.00 0.00 N ATOM 84 CA GLY A 6 -2.498 0.910 -4.295 1.00 0.00 C ATOM 85 C GLY A 6 -1.287 0.843 -3.345 1.00 0.00 C ATOM 86 O GLY A 6 -1.155 -0.083 -2.569 1.00 0.00 O ATOM 0 H GLY A 6 -3.872 -0.695 -3.996 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.198 1.370 -5.237 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.268 1.547 -3.860 1.00 0.00 H new ATOM 90 N GLN A 7 -0.433 1.833 -3.430 1.00 0.00 N ATOM 91 CA GLN A 7 0.772 1.851 -2.540 1.00 0.00 C ATOM 92 C GLN A 7 0.396 2.309 -1.134 1.00 0.00 C ATOM 93 O GLN A 7 0.167 3.480 -0.911 1.00 0.00 O ATOM 94 CB GLN A 7 1.790 2.844 -3.097 1.00 0.00 C ATOM 95 CG GLN A 7 3.055 2.781 -2.237 1.00 0.00 C ATOM 96 CD GLN A 7 4.242 3.316 -3.027 1.00 0.00 C ATOM 97 OE1 GLN A 7 4.093 3.903 -4.080 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.440 3.133 -2.551 1.00 0.00 N ATOM 0 H GLN A 7 -0.515 2.623 -4.070 1.00 0.00 H new ATOM 0 HA GLN A 7 1.185 0.843 -2.500 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.025 2.603 -4.134 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.377 3.853 -3.090 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.918 3.367 -1.328 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.245 1.753 -1.928 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.568 2.640 -1.667 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.251 3.482 -3.062 1.00 0.00 H new ATOM 107 N CYS A 8 0.335 1.389 -0.205 1.00 0.00 N ATOM 108 CA CYS A 8 -0.013 1.792 1.168 1.00 0.00 C ATOM 109 C CYS A 8 1.238 2.144 1.952 1.00 0.00 C ATOM 110 O CYS A 8 1.160 2.764 2.990 1.00 0.00 O ATOM 111 CB CYS A 8 -0.725 0.643 1.865 1.00 0.00 C ATOM 112 SG CYS A 8 -0.143 -1.038 1.545 1.00 0.00 S ATOM 0 H CYS A 8 0.510 0.394 -0.345 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.663 2.666 1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.667 0.817 2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.779 0.689 1.591 1.00 0.00 H new ATOM 117 N GLY A 9 2.376 1.741 1.456 1.00 0.00 N ATOM 118 CA GLY A 9 3.615 2.075 2.202 1.00 0.00 C ATOM 119 C GLY A 9 4.877 1.867 1.361 1.00 0.00 C ATOM 120 O GLY A 9 4.838 1.882 0.145 1.00 0.00 O ATOM 0 H GLY A 9 2.498 1.211 0.593 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.569 3.113 2.532 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.673 1.458 3.099 1.00 0.00 H new ATOM 124 N GLY A 10 5.974 1.676 2.042 1.00 0.00 N ATOM 125 CA GLY A 10 7.254 1.478 1.331 1.00 0.00 C ATOM 126 C GLY A 10 8.040 2.792 1.281 1.00 0.00 C ATOM 127 O GLY A 10 7.466 3.851 1.160 1.00 0.00 O ATOM 0 H GLY A 10 6.032 1.650 3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.844 0.712 1.835 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.065 1.120 0.319 1.00 0.00 H new ATOM 131 N ILE A 11 9.333 2.697 1.373 1.00 0.00 N ATOM 132 CA ILE A 11 10.149 3.936 1.342 1.00 0.00 C ATOM 133 C ILE A 11 9.731 4.817 0.164 1.00 0.00 C ATOM 134 O ILE A 11 9.230 4.339 -0.831 1.00 0.00 O ATOM 135 CB ILE A 11 11.621 3.555 1.205 1.00 0.00 C ATOM 136 CG1 ILE A 11 12.011 2.679 2.405 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.480 4.828 1.195 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.419 2.119 2.200 1.00 0.00 C ATOM 0 H ILE A 11 9.855 1.826 1.467 1.00 0.00 H new ATOM 0 HA ILE A 11 9.994 4.495 2.265 1.00 0.00 H new ATOM 0 HB ILE A 11 11.783 3.009 0.276 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.973 3.265 3.323 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.298 1.863 2.518 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.531 4.557 1.097 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.188 5.457 0.354 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.331 5.375 2.126 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.692 1.498 3.054 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.443 1.517 1.291 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.128 2.942 2.109 1.00 0.00 H new ATOM 150 N GLY A 12 9.949 6.086 0.309 1.00 0.00 N ATOM 151 CA GLY A 12 9.574 7.030 -0.781 1.00 0.00 C ATOM 152 C GLY A 12 8.047 7.233 -0.873 1.00 0.00 C ATOM 153 O GLY A 12 7.559 7.771 -1.848 1.00 0.00 O ATOM 0 H GLY A 12 10.370 6.516 1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.057 7.992 -0.609 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.947 6.651 -1.733 1.00 0.00 H new ATOM 157 N TYR A 13 7.328 6.798 0.142 1.00 0.00 N ATOM 158 CA TYR A 13 5.834 6.963 0.125 1.00 0.00 C ATOM 159 C TYR A 13 5.354 7.721 1.367 1.00 0.00 C ATOM 160 O TYR A 13 5.387 7.198 2.464 1.00 0.00 O ATOM 161 CB TYR A 13 5.184 5.577 0.109 1.00 0.00 C ATOM 162 CG TYR A 13 3.660 5.727 0.068 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.011 5.978 -1.125 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.912 5.615 1.222 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.641 6.112 -1.162 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.546 5.748 1.183 1.00 0.00 C ATOM 167 CZ TYR A 13 0.898 5.999 -0.007 1.00 0.00 C ATOM 168 OH TYR A 13 -0.469 6.143 -0.040 1.00 0.00 O ATOM 0 H TYR A 13 7.706 6.341 0.972 1.00 0.00 H new ATOM 0 HA TYR A 13 5.554 7.532 -0.762 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.528 5.013 -0.758 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.481 5.014 0.994 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.583 6.070 -2.037 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.405 5.421 2.163 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.146 6.307 -2.102 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.974 5.655 2.094 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.886 5.426 0.482 1.00 0.00 H new ATOM 178 N SER A 14 4.912 8.939 1.162 1.00 0.00 N ATOM 179 CA SER A 14 4.412 9.756 2.315 1.00 0.00 C ATOM 180 C SER A 14 2.891 9.913 2.234 1.00 0.00 C ATOM 181 O SER A 14 2.325 10.820 2.811 1.00 0.00 O ATOM 182 CB SER A 14 5.064 11.140 2.265 1.00 0.00 C ATOM 183 OG SER A 14 4.639 11.678 1.022 1.00 0.00 O ATOM 0 H SER A 14 4.875 9.401 0.253 1.00 0.00 H new ATOM 0 HA SER A 14 4.667 9.252 3.247 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.742 11.763 3.100 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.150 11.071 2.319 1.00 0.00 H new ATOM 0 HG SER A 14 5.015 12.576 0.909 1.00 0.00 H new ATOM 189 N GLY A 15 2.262 9.023 1.515 1.00 0.00 N ATOM 190 CA GLY A 15 0.787 9.097 1.382 1.00 0.00 C ATOM 191 C GLY A 15 0.100 8.263 2.477 1.00 0.00 C ATOM 192 O GLY A 15 0.756 7.647 3.293 1.00 0.00 O ATOM 0 H GLY A 15 2.708 8.252 1.017 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.462 10.135 1.451 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.487 8.734 0.399 1.00 0.00 H new ATOM 196 N PRO A 16 -1.218 8.269 2.473 1.00 0.00 N ATOM 197 CA PRO A 16 -1.983 7.502 3.449 1.00 0.00 C ATOM 198 C PRO A 16 -1.708 6.017 3.267 1.00 0.00 C ATOM 199 O PRO A 16 -1.333 5.589 2.195 1.00 0.00 O ATOM 200 CB PRO A 16 -3.454 7.808 3.154 1.00 0.00 C ATOM 201 CG PRO A 16 -3.485 8.755 1.925 1.00 0.00 C ATOM 202 CD PRO A 16 -2.024 9.033 1.513 1.00 0.00 C ATOM 0 HA PRO A 16 -1.717 7.763 4.473 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.004 6.890 2.947 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.930 8.278 4.015 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.034 8.297 1.102 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.997 9.685 2.171 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.832 8.711 0.489 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.794 10.097 1.561 1.00 0.00 H new ATOM 210 N THR A 17 -1.930 5.264 4.303 1.00 0.00 N ATOM 211 CA THR A 17 -1.642 3.796 4.226 1.00 0.00 C ATOM 212 C THR A 17 -2.898 2.957 4.469 1.00 0.00 C ATOM 213 O THR A 17 -2.821 1.752 4.593 1.00 0.00 O ATOM 214 CB THR A 17 -0.586 3.457 5.283 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.245 3.649 6.531 1.00 0.00 O ATOM 216 CG2 THR A 17 0.562 4.472 5.270 1.00 0.00 C ATOM 0 H THR A 17 -2.296 5.592 5.197 1.00 0.00 H new ATOM 0 HA THR A 17 -1.281 3.562 3.224 1.00 0.00 H new ATOM 0 HB THR A 17 -0.190 2.457 5.108 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.625 3.447 7.263 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.294 4.203 6.031 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.040 4.469 4.290 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.170 5.467 5.479 1.00 0.00 H new ATOM 224 N VAL A 18 -4.029 3.601 4.531 1.00 0.00 N ATOM 225 CA VAL A 18 -5.284 2.825 4.737 1.00 0.00 C ATOM 226 C VAL A 18 -5.790 2.316 3.384 1.00 0.00 C ATOM 227 O VAL A 18 -6.247 3.087 2.563 1.00 0.00 O ATOM 228 CB VAL A 18 -6.344 3.726 5.380 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.567 2.879 5.761 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.762 4.365 6.647 1.00 0.00 C ATOM 0 H VAL A 18 -4.140 4.612 4.450 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.088 1.978 5.394 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.640 4.504 4.676 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.323 3.517 6.219 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.979 2.412 4.866 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.268 2.106 6.469 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.512 5.007 7.108 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.473 3.583 7.349 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.887 4.960 6.385 1.00 0.00 H new ATOM 240 N CYS A 19 -5.696 1.027 3.177 1.00 0.00 N ATOM 241 CA CYS A 19 -6.159 0.464 1.876 1.00 0.00 C ATOM 242 C CYS A 19 -7.683 0.564 1.773 1.00 0.00 C ATOM 243 O CYS A 19 -8.354 0.857 2.744 1.00 0.00 O ATOM 244 CB CYS A 19 -5.739 -0.992 1.768 1.00 0.00 C ATOM 245 SG CYS A 19 -3.962 -1.372 1.741 1.00 0.00 S ATOM 0 H CYS A 19 -5.324 0.350 3.843 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.707 1.034 1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.182 -1.530 2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.181 -1.400 0.859 1.00 0.00 H new ATOM 250 N ALA A 20 -8.202 0.322 0.600 1.00 0.00 N ATOM 251 CA ALA A 20 -9.680 0.402 0.430 1.00 0.00 C ATOM 252 C ALA A 20 -10.373 -0.624 1.319 1.00 0.00 C ATOM 253 O ALA A 20 -9.731 -1.428 1.967 1.00 0.00 O ATOM 254 CB ALA A 20 -10.037 0.114 -1.029 1.00 0.00 C ATOM 0 H ALA A 20 -7.675 0.076 -0.238 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.012 1.402 0.710 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.118 0.172 -1.157 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.555 0.849 -1.673 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.693 -0.885 -1.298 1.00 0.00 H new ATOM 260 N SER A 21 -11.672 -0.576 1.332 1.00 0.00 N ATOM 261 CA SER A 21 -12.426 -1.540 2.166 1.00 0.00 C ATOM 262 C SER A 21 -12.286 -2.955 1.605 1.00 0.00 C ATOM 263 O SER A 21 -12.300 -3.157 0.405 1.00 0.00 O ATOM 264 CB SER A 21 -13.896 -1.141 2.159 1.00 0.00 C ATOM 265 OG SER A 21 -14.313 -1.375 0.821 1.00 0.00 O ATOM 0 H SER A 21 -12.240 0.086 0.804 1.00 0.00 H new ATOM 0 HA SER A 21 -12.030 -1.526 3.181 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.474 -1.736 2.866 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.027 -0.096 2.440 1.00 0.00 H new ATOM 0 HG SER A 21 -13.678 -1.978 0.381 1.00 0.00 H new ATOM 271 N GLY A 22 -12.160 -3.905 2.486 1.00 0.00 N ATOM 272 CA GLY A 22 -12.023 -5.310 2.032 1.00 0.00 C ATOM 273 C GLY A 22 -10.571 -5.640 1.643 1.00 0.00 C ATOM 274 O GLY A 22 -10.230 -6.791 1.444 1.00 0.00 O ATOM 0 H GLY A 22 -12.146 -3.768 3.497 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.350 -5.983 2.825 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.677 -5.482 1.178 1.00 0.00 H new ATOM 278 N THR A 23 -9.751 -4.621 1.543 1.00 0.00 N ATOM 279 CA THR A 23 -8.320 -4.851 1.163 1.00 0.00 C ATOM 280 C THR A 23 -7.391 -4.655 2.363 1.00 0.00 C ATOM 281 O THR A 23 -7.795 -4.168 3.399 1.00 0.00 O ATOM 282 CB THR A 23 -7.936 -3.851 0.072 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.846 -2.769 0.233 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.215 -4.408 -1.318 1.00 0.00 C ATOM 0 H THR A 23 -10.007 -3.647 1.706 1.00 0.00 H new ATOM 0 HA THR A 23 -8.214 -5.876 0.808 1.00 0.00 H new ATOM 0 HB THR A 23 -6.880 -3.596 0.156 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.687 -2.334 1.097 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.930 -3.671 -2.069 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.637 -5.320 -1.467 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.277 -4.632 -1.414 1.00 0.00 H new ATOM 292 N THR A 24 -6.159 -5.047 2.186 1.00 0.00 N ATOM 293 CA THR A 24 -5.161 -4.894 3.284 1.00 0.00 C ATOM 294 C THR A 24 -3.824 -4.437 2.696 1.00 0.00 C ATOM 295 O THR A 24 -3.695 -4.306 1.499 1.00 0.00 O ATOM 296 CB THR A 24 -4.980 -6.239 3.990 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.448 -7.207 3.055 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.905 -6.365 5.200 1.00 0.00 C ATOM 0 H THR A 24 -5.800 -5.467 1.329 1.00 0.00 H new ATOM 0 HA THR A 24 -5.512 -4.151 4.000 1.00 0.00 H new ATOM 0 HB THR A 24 -3.945 -6.355 4.311 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.361 -8.104 3.441 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.750 -7.333 5.677 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.684 -5.570 5.912 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.942 -6.283 4.875 1.00 0.00 H new ATOM 306 N CYS A 25 -2.855 -4.206 3.548 1.00 0.00 N ATOM 307 CA CYS A 25 -1.526 -3.745 3.035 1.00 0.00 C ATOM 308 C CYS A 25 -0.521 -4.895 2.967 1.00 0.00 C ATOM 309 O CYS A 25 -0.561 -5.808 3.764 1.00 0.00 O ATOM 310 CB CYS A 25 -0.978 -2.666 3.966 1.00 0.00 C ATOM 311 SG CYS A 25 0.434 -1.701 3.368 1.00 0.00 S ATOM 0 H CYS A 25 -2.923 -4.314 4.560 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.669 -3.353 2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.788 -1.974 4.196 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.690 -3.142 4.903 1.00 0.00 H new ATOM 316 N GLN A 26 0.361 -4.817 2.003 1.00 0.00 N ATOM 317 CA GLN A 26 1.398 -5.872 1.852 1.00 0.00 C ATOM 318 C GLN A 26 2.712 -5.251 1.354 1.00 0.00 C ATOM 319 O GLN A 26 2.742 -4.577 0.338 1.00 0.00 O ATOM 320 CB GLN A 26 0.908 -6.906 0.835 1.00 0.00 C ATOM 321 CG GLN A 26 -0.308 -7.660 1.399 1.00 0.00 C ATOM 322 CD GLN A 26 -1.587 -6.852 1.162 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.605 -5.895 0.419 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.681 -7.211 1.774 1.00 0.00 N ATOM 0 H GLN A 26 0.405 -4.065 1.315 1.00 0.00 H new ATOM 0 HA GLN A 26 1.574 -6.349 2.816 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.639 -6.412 -0.099 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.708 -7.609 0.604 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.393 -8.637 0.923 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.173 -7.836 2.466 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.674 -8.015 2.401 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.544 -6.687 1.626 1.00 0.00 H new ATOM 333 N VAL A 27 3.771 -5.492 2.082 1.00 0.00 N ATOM 334 CA VAL A 27 5.093 -4.922 1.677 1.00 0.00 C ATOM 335 C VAL A 27 5.670 -5.694 0.490 1.00 0.00 C ATOM 336 O VAL A 27 6.066 -6.834 0.631 1.00 0.00 O ATOM 337 CB VAL A 27 6.062 -5.032 2.855 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.324 -4.224 2.540 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.395 -4.466 4.110 1.00 0.00 C ATOM 0 H VAL A 27 3.780 -6.054 2.933 1.00 0.00 H new ATOM 0 HA VAL A 27 4.955 -3.880 1.389 1.00 0.00 H new ATOM 0 HB VAL A 27 6.326 -6.076 3.023 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.021 -4.297 3.375 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.794 -4.620 1.640 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.057 -3.179 2.381 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.082 -4.542 4.953 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.138 -3.420 3.945 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.489 -5.032 4.328 1.00 0.00 H new ATOM 349 N LEU A 28 5.714 -5.070 -0.664 1.00 0.00 N ATOM 350 CA LEU A 28 6.278 -5.798 -1.834 1.00 0.00 C ATOM 351 C LEU A 28 7.783 -5.933 -1.632 1.00 0.00 C ATOM 352 O LEU A 28 8.328 -7.022 -1.604 1.00 0.00 O ATOM 353 CB LEU A 28 6.068 -5.006 -3.137 1.00 0.00 C ATOM 354 CG LEU A 28 6.056 -6.020 -4.309 1.00 0.00 C ATOM 355 CD1 LEU A 28 4.626 -6.549 -4.503 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.511 -5.366 -5.618 1.00 0.00 C ATOM 0 H LEU A 28 5.393 -4.118 -0.840 1.00 0.00 H new ATOM 0 HA LEU A 28 5.779 -6.764 -1.910 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.130 -4.452 -3.101 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.865 -4.275 -3.272 1.00 0.00 H new ATOM 0 HG LEU A 28 6.743 -6.829 -4.063 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.611 -7.263 -5.326 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.293 -7.042 -3.589 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.958 -5.718 -4.731 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.491 -6.104 -6.420 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.841 -4.543 -5.866 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.525 -4.985 -5.501 1.00 0.00 H new ATOM 368 N ASN A 29 8.413 -4.799 -1.495 1.00 0.00 N ATOM 369 CA ASN A 29 9.878 -4.768 -1.303 1.00 0.00 C ATOM 370 C ASN A 29 10.228 -3.488 -0.471 1.00 0.00 C ATOM 371 O ASN A 29 9.349 -2.694 -0.199 1.00 0.00 O ATOM 372 CB ASN A 29 10.519 -4.774 -2.702 1.00 0.00 C ATOM 373 CG ASN A 29 10.342 -3.408 -3.368 1.00 0.00 C ATOM 374 OD1 ASN A 29 11.119 -2.500 -3.161 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.330 -3.225 -4.182 1.00 0.00 N ATOM 0 H ASN A 29 7.963 -3.884 -1.509 1.00 0.00 H new ATOM 0 HA ASN A 29 10.259 -5.628 -0.752 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.579 -5.014 -2.624 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.061 -5.549 -3.317 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.199 -2.322 -4.638 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.674 -3.986 -4.359 1.00 0.00 H new ATOM 382 N PRO A 30 11.491 -3.303 -0.072 1.00 0.00 N ATOM 383 CA PRO A 30 11.861 -2.144 0.773 1.00 0.00 C ATOM 384 C PRO A 30 11.672 -0.794 0.075 1.00 0.00 C ATOM 385 O PRO A 30 12.313 0.176 0.426 1.00 0.00 O ATOM 386 CB PRO A 30 13.348 -2.360 1.102 1.00 0.00 C ATOM 387 CG PRO A 30 13.720 -3.780 0.582 1.00 0.00 C ATOM 388 CD PRO A 30 12.622 -4.187 -0.408 1.00 0.00 C ATOM 0 HA PRO A 30 11.219 -2.099 1.652 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.965 -1.599 0.624 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.522 -2.283 2.175 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.696 -3.771 0.096 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.781 -4.491 1.406 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.944 -4.048 -1.440 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.354 -5.238 -0.297 1.00 0.00 H new ATOM 396 N TYR A 31 10.806 -0.749 -0.894 1.00 0.00 N ATOM 397 CA TYR A 31 10.560 0.540 -1.581 1.00 0.00 C ATOM 398 C TYR A 31 9.164 0.555 -2.172 1.00 0.00 C ATOM 399 O TYR A 31 8.874 1.333 -3.057 1.00 0.00 O ATOM 400 CB TYR A 31 11.568 0.695 -2.708 1.00 0.00 C ATOM 401 CG TYR A 31 12.960 0.927 -2.124 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.372 2.199 -1.775 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.823 -0.131 -1.937 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.629 2.406 -1.250 1.00 0.00 C ATOM 405 CE2 TYR A 31 15.080 0.077 -1.412 1.00 0.00 C ATOM 406 CZ TYR A 31 15.493 1.347 -1.064 1.00 0.00 C ATOM 407 OH TYR A 31 16.754 1.554 -0.539 1.00 0.00 O ATOM 0 H TYR A 31 10.263 -1.542 -1.236 1.00 0.00 H new ATOM 0 HA TYR A 31 10.658 1.355 -0.864 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.569 -0.198 -3.333 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.287 1.532 -3.348 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.704 3.036 -1.915 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.512 -1.130 -2.204 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.940 3.405 -0.982 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.747 -0.761 -1.272 1.00 0.00 H new ATOM 0 HH TYR A 31 17.227 0.698 -0.476 1.00 0.00 H new ATOM 417 N TYR A 32 8.315 -0.293 -1.662 1.00 0.00 N ATOM 418 CA TYR A 32 6.944 -0.351 -2.218 1.00 0.00 C ATOM 419 C TYR A 32 6.069 -1.306 -1.429 1.00 0.00 C ATOM 420 O TYR A 32 6.463 -2.424 -1.155 1.00 0.00 O ATOM 421 CB TYR A 32 7.054 -0.901 -3.636 1.00 0.00 C ATOM 422 CG TYR A 32 5.683 -0.997 -4.305 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.845 0.091 -4.422 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.281 -2.192 -4.804 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.618 -0.051 -5.037 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.081 -2.345 -5.403 1.00 0.00 C ATOM 427 CZ TYR A 32 3.224 -1.277 -5.533 1.00 0.00 C ATOM 428 OH TYR A 32 1.998 -1.426 -6.150 1.00 0.00 O ATOM 0 H TYR A 32 8.511 -0.937 -0.896 1.00 0.00 H new ATOM 0 HA TYR A 32 6.503 0.645 -2.182 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.705 -0.258 -4.228 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.518 -1.887 -3.610 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.148 1.052 -4.033 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.939 -3.044 -4.720 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.962 0.802 -5.131 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.792 -3.314 -5.783 1.00 0.00 H new ATOM 0 HH TYR A 32 2.056 -2.133 -6.826 1.00 0.00 H new ATOM 438 N SER A 33 4.905 -0.848 -1.071 1.00 0.00 N ATOM 439 CA SER A 33 3.963 -1.738 -0.356 1.00 0.00 C ATOM 440 C SER A 33 2.614 -1.645 -1.008 1.00 0.00 C ATOM 441 O SER A 33 1.901 -0.661 -0.858 1.00 0.00 O ATOM 442 CB SER A 33 3.840 -1.356 1.090 1.00 0.00 C ATOM 443 OG SER A 33 5.151 -1.513 1.612 1.00 0.00 O ATOM 0 H SER A 33 4.569 0.100 -1.243 1.00 0.00 H new ATOM 0 HA SER A 33 4.345 -2.757 -0.407 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.489 -0.330 1.201 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.127 -1.995 1.610 1.00 0.00 H new ATOM 0 HG SER A 33 5.155 -1.278 2.563 1.00 0.00 H new ATOM 449 N GLN A 34 2.298 -2.686 -1.703 1.00 0.00 N ATOM 450 CA GLN A 34 1.014 -2.735 -2.455 1.00 0.00 C ATOM 451 C GLN A 34 -0.157 -3.228 -1.598 1.00 0.00 C ATOM 452 O GLN A 34 0.023 -3.962 -0.647 1.00 0.00 O ATOM 453 CB GLN A 34 1.208 -3.703 -3.617 1.00 0.00 C ATOM 454 CG GLN A 34 -0.039 -3.708 -4.479 1.00 0.00 C ATOM 455 CD GLN A 34 0.275 -4.380 -5.819 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.742 -5.500 -5.871 1.00 0.00 O ATOM 457 NE2 GLN A 34 0.034 -3.732 -6.924 1.00 0.00 N ATOM 0 H GLN A 34 2.878 -3.521 -1.788 1.00 0.00 H new ATOM 0 HA GLN A 34 0.768 -1.726 -2.785 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.073 -3.408 -4.211 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.407 -4.706 -3.240 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.844 -4.240 -3.972 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.386 -2.688 -4.643 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.358 -2.791 -6.888 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.238 -4.166 -7.824 1.00 0.00 H new ATOM 466 N CYS A 35 -1.343 -2.799 -1.969 1.00 0.00 N ATOM 467 CA CYS A 35 -2.567 -3.242 -1.231 1.00 0.00 C ATOM 468 C CYS A 35 -3.188 -4.422 -1.979 1.00 0.00 C ATOM 469 O CYS A 35 -3.415 -4.335 -3.165 1.00 0.00 O ATOM 470 CB CYS A 35 -3.593 -2.096 -1.199 1.00 0.00 C ATOM 471 SG CYS A 35 -3.303 -0.716 -0.061 1.00 0.00 S ATOM 0 H CYS A 35 -1.513 -2.164 -2.748 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.297 -3.527 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.666 -1.687 -2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.565 -2.527 -0.959 1.00 0.00 H new ATOM 476 N LEU A 36 -3.445 -5.500 -1.281 1.00 0.00 N ATOM 477 CA LEU A 36 -4.046 -6.693 -1.965 1.00 0.00 C ATOM 478 C LEU A 36 -5.113 -7.327 -1.073 1.00 0.00 C ATOM 479 O LEU A 36 -5.673 -8.315 -1.520 1.00 0.00 O ATOM 480 CB LEU A 36 -2.945 -7.738 -2.246 1.00 0.00 C ATOM 481 CG LEU A 36 -1.864 -7.150 -3.180 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.681 -8.120 -3.236 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.428 -6.973 -4.601 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.306 -6.791 0.005 1.00 0.00 O ATOM 0 H LEU A 36 -3.269 -5.609 -0.282 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.500 -6.369 -2.901 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.489 -8.056 -1.308 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.385 -8.624 -2.703 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.547 -6.180 -2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.090 -7.716 -3.893 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.272 -8.253 -2.235 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.018 -9.083 -3.621 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.657 -6.558 -5.250 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.746 -7.940 -4.989 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.281 -6.295 -4.572 1.00 0.00 H new