USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 236 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 28 LYS NZ :NH3+ -171:sc= 0.0794 (180deg=-0.0287) USER MOD Set 1.2: A 34 HIS : no HD1:sc= -0.569 K(o=-0.49,f=-1) USER MOD Single : A 7 ASN : amide:sc= -1.58 K(o=-1.6,f=-3) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.783 X(o=-0.78,f=-0.29) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN :FLIP amide:sc= 0.463 F(o=-0.79,f=0.46) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -100:sc= -1.22 USER MOD Single : A 36 TYR OH : rot 30:sc= 1.36 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.289 3.084 -4.270 1.00 10.13 N ATOM 29 CA GLY A 3 4.516 3.794 -4.581 1.00 72.00 C ATOM 30 C GLY A 3 5.700 2.862 -4.743 1.00 71.41 C ATOM 31 O GLY A 3 5.832 1.880 -4.011 1.00 52.13 O ATOM 0 HA2 GLY A 3 4.379 4.365 -5.499 1.00 72.00 H new ATOM 0 HA3 GLY A 3 4.728 4.511 -3.788 1.00 72.00 H new ATOM 35 N CYS A 4 6.564 3.167 -5.706 1.00 33.33 N ATOM 36 CA CYS A 4 7.742 2.348 -5.964 1.00 41.21 C ATOM 37 C CYS A 4 8.543 2.903 -7.139 1.00 10.15 C ATOM 38 O CYS A 4 9.710 3.273 -7.007 1.00 13.42 O ATOM 39 CB CYS A 4 7.332 0.902 -6.250 1.00 53.31 C ATOM 40 SG CYS A 4 7.834 -0.282 -4.961 1.00 22.24 S ATOM 0 H CYS A 4 6.470 3.976 -6.320 1.00 33.33 H new ATOM 0 HA CYS A 4 8.371 2.370 -5.074 1.00 41.21 H new ATOM 0 HB2 CYS A 4 6.249 0.859 -6.366 1.00 53.31 H new ATOM 0 HB3 CYS A 4 7.767 0.594 -7.201 1.00 53.31 H new ATOM 45 N PRO A 5 7.903 2.963 -8.316 1.00 33.34 N ATOM 46 CA PRO A 5 8.535 3.472 -9.536 1.00 64.41 C ATOM 47 C PRO A 5 8.777 4.976 -9.480 1.00 12.21 C ATOM 48 O PRO A 5 9.859 5.454 -9.821 1.00 72.23 O ATOM 49 CB PRO A 5 7.519 3.134 -10.630 1.00 24.51 C ATOM 50 CG PRO A 5 6.210 3.063 -9.922 1.00 43.23 C ATOM 51 CD PRO A 5 6.511 2.538 -8.546 1.00 4.54 C ATOM 0 HA PRO A 5 9.519 3.032 -9.699 1.00 64.41 H new ATOM 0 HB2 PRO A 5 7.507 3.897 -11.409 1.00 24.51 H new ATOM 0 HB3 PRO A 5 7.759 2.188 -11.114 1.00 24.51 H new ATOM 0 HG2 PRO A 5 5.740 4.045 -9.871 1.00 43.23 H new ATOM 0 HG3 PRO A 5 5.517 2.406 -10.448 1.00 43.23 H new ATOM 0 HD2 PRO A 5 5.835 2.955 -7.800 1.00 4.54 H new ATOM 0 HD3 PRO A 5 6.409 1.454 -8.498 1.00 4.54 H new ATOM 59 N TRP A 6 7.763 5.717 -9.047 1.00 42.21 N ATOM 60 CA TRP A 6 7.866 7.169 -8.946 1.00 23.40 C ATOM 61 C TRP A 6 7.635 7.632 -7.512 1.00 52.20 C ATOM 62 O TRP A 6 8.227 8.613 -7.064 1.00 55.43 O ATOM 63 CB TRP A 6 6.858 7.838 -9.881 1.00 11.43 C ATOM 64 CG TRP A 6 5.676 6.973 -10.198 1.00 63.33 C ATOM 65 CD1 TRP A 6 5.507 6.191 -11.305 1.00 52.34 C ATOM 66 CD2 TRP A 6 4.499 6.803 -9.401 1.00 25.23 C ATOM 67 NE1 TRP A 6 4.295 5.546 -11.244 1.00 63.31 N ATOM 68 CE2 TRP A 6 3.659 5.903 -10.085 1.00 52.32 C ATOM 69 CE3 TRP A 6 4.075 7.321 -8.174 1.00 70.04 C ATOM 70 CZ2 TRP A 6 2.420 5.514 -9.583 1.00 71.01 C ATOM 71 CZ3 TRP A 6 2.845 6.934 -7.678 1.00 30.14 C ATOM 72 CH2 TRP A 6 2.029 6.037 -8.380 1.00 44.04 C ATOM 0 H TRP A 6 6.861 5.337 -8.760 1.00 42.21 H new ATOM 0 HA TRP A 6 8.874 7.459 -9.243 1.00 23.40 H new ATOM 0 HB2 TRP A 6 6.509 8.764 -9.424 1.00 11.43 H new ATOM 0 HB3 TRP A 6 7.360 8.110 -10.810 1.00 11.43 H new ATOM 0 HD1 TRP A 6 6.221 6.094 -12.110 1.00 52.34 H new ATOM 0 HE1 TRP A 6 3.929 4.905 -11.948 1.00 63.31 H new ATOM 0 HE3 TRP A 6 4.697 8.011 -7.624 1.00 70.04 H new ATOM 0 HZ2 TRP A 6 1.790 4.824 -10.124 1.00 71.01 H new ATOM 0 HZ3 TRP A 6 2.506 7.330 -6.732 1.00 30.14 H new ATOM 0 HH2 TRP A 6 1.074 5.753 -7.964 1.00 44.04 H new ATOM 83 N ASN A 7 6.770 6.920 -6.797 1.00 25.25 N ATOM 84 CA ASN A 7 6.461 7.259 -5.412 1.00 40.54 C ATOM 85 C ASN A 7 7.378 6.510 -4.450 1.00 52.04 C ATOM 86 O ASN A 7 7.014 6.254 -3.303 1.00 70.41 O ATOM 87 CB ASN A 7 4.999 6.933 -5.100 1.00 2.30 C ATOM 88 CG ASN A 7 4.130 8.174 -5.040 1.00 52.44 C ATOM 89 OD1 ASN A 7 4.464 9.208 -5.620 1.00 12.13 O ATOM 90 ND2 ASN A 7 3.008 8.077 -4.337 1.00 54.32 N ATOM 0 H ASN A 7 6.271 6.105 -7.153 1.00 25.25 H new ATOM 0 HA ASN A 7 6.624 8.329 -5.281 1.00 40.54 H new ATOM 0 HB2 ASN A 7 4.610 6.257 -5.861 1.00 2.30 H new ATOM 0 HB3 ASN A 7 4.942 6.407 -4.147 1.00 2.30 H new ATOM 0 HD21 ASN A 7 2.383 8.879 -4.261 1.00 54.32 H new ATOM 0 HD22 ASN A 7 2.771 7.200 -3.873 1.00 54.32 H new ATOM 97 N ALA A 8 8.569 6.162 -4.927 1.00 11.35 N ATOM 98 CA ALA A 8 9.539 5.445 -4.108 1.00 51.05 C ATOM 99 C ALA A 8 9.728 6.126 -2.757 1.00 43.35 C ATOM 100 O ALA A 8 9.999 5.469 -1.752 1.00 61.13 O ATOM 101 CB ALA A 8 10.869 5.338 -4.839 1.00 42.41 C ATOM 0 H ALA A 8 8.885 6.365 -5.875 1.00 11.35 H new ATOM 0 HA ALA A 8 9.154 4.441 -3.927 1.00 51.05 H new ATOM 0 HB1 ALA A 8 11.584 4.800 -4.216 1.00 42.41 H new ATOM 0 HB2 ALA A 8 10.727 4.799 -5.776 1.00 42.41 H new ATOM 0 HB3 ALA A 8 11.250 6.337 -5.049 1.00 42.41 H new ATOM 107 N TYR A 9 9.585 7.447 -2.741 1.00 30.21 N ATOM 108 CA TYR A 9 9.744 8.218 -1.513 1.00 75.54 C ATOM 109 C TYR A 9 8.875 7.647 -0.396 1.00 5.00 C ATOM 110 O TYR A 9 9.215 7.751 0.782 1.00 31.21 O ATOM 111 CB TYR A 9 9.382 9.684 -1.757 1.00 24.22 C ATOM 112 CG TYR A 9 10.480 10.650 -1.372 1.00 63.32 C ATOM 113 CD1 TYR A 9 11.708 10.632 -2.024 1.00 34.04 C ATOM 114 CD2 TYR A 9 10.291 11.579 -0.357 1.00 1.10 C ATOM 115 CE1 TYR A 9 12.714 11.512 -1.675 1.00 70.03 C ATOM 116 CE2 TYR A 9 11.291 12.464 -0.003 1.00 22.20 C ATOM 117 CZ TYR A 9 12.501 12.426 -0.665 1.00 12.22 C ATOM 118 OH TYR A 9 13.500 13.305 -0.314 1.00 60.11 O ATOM 0 H TYR A 9 9.359 8.006 -3.564 1.00 30.21 H new ATOM 0 HA TYR A 9 10.788 8.154 -1.206 1.00 75.54 H new ATOM 0 HB2 TYR A 9 9.143 9.820 -2.812 1.00 24.22 H new ATOM 0 HB3 TYR A 9 8.482 9.926 -1.192 1.00 24.22 H new ATOM 0 HD1 TYR A 9 11.878 9.918 -2.816 1.00 34.04 H new ATOM 0 HD2 TYR A 9 9.346 11.610 0.165 1.00 1.10 H new ATOM 0 HE1 TYR A 9 13.663 11.484 -2.191 1.00 70.03 H new ATOM 0 HE2 TYR A 9 11.127 13.181 0.787 1.00 22.20 H new ATOM 0 HH TYR A 9 13.187 13.882 0.414 1.00 60.11 H new ATOM 128 N GLU A 10 7.754 7.044 -0.776 1.00 74.24 N ATOM 129 CA GLU A 10 6.836 6.457 0.193 1.00 22.31 C ATOM 130 C GLU A 10 7.449 5.218 0.841 1.00 11.53 C ATOM 131 O GLU A 10 7.541 5.126 2.066 1.00 72.22 O ATOM 132 CB GLU A 10 5.512 6.091 -0.481 1.00 22.40 C ATOM 133 CG GLU A 10 4.585 5.272 0.402 1.00 4.32 C ATOM 134 CD GLU A 10 4.188 6.006 1.669 1.00 64.43 C ATOM 135 OE1 GLU A 10 3.668 7.136 1.561 1.00 75.43 O ATOM 136 OE2 GLU A 10 4.399 5.450 2.767 1.00 14.41 O ATOM 0 H GLU A 10 7.459 6.949 -1.748 1.00 74.24 H new ATOM 0 HA GLU A 10 6.647 7.197 0.970 1.00 22.31 H new ATOM 0 HB2 GLU A 10 5.001 7.006 -0.779 1.00 22.40 H new ATOM 0 HB3 GLU A 10 5.721 5.531 -1.392 1.00 22.40 H new ATOM 0 HG2 GLU A 10 3.688 5.014 -0.160 1.00 4.32 H new ATOM 0 HG3 GLU A 10 5.075 4.335 0.667 1.00 4.32 H new ATOM 143 N CYS A 11 7.866 4.269 0.011 1.00 23.42 N ATOM 144 CA CYS A 11 8.469 3.035 0.501 1.00 23.01 C ATOM 145 C CYS A 11 9.778 3.322 1.231 1.00 22.02 C ATOM 146 O CYS A 11 10.196 2.558 2.102 1.00 14.41 O ATOM 147 CB CYS A 11 8.721 2.070 -0.659 1.00 73.21 C ATOM 148 SG CYS A 11 8.521 0.313 -0.221 1.00 74.23 S ATOM 0 H CYS A 11 7.798 4.330 -1.005 1.00 23.42 H new ATOM 0 HA CYS A 11 7.774 2.575 1.204 1.00 23.01 H new ATOM 0 HB2 CYS A 11 8.037 2.311 -1.473 1.00 73.21 H new ATOM 0 HB3 CYS A 11 9.732 2.227 -1.035 1.00 73.21 H new ATOM 153 N ASP A 12 10.420 4.427 0.870 1.00 45.22 N ATOM 154 CA ASP A 12 11.681 4.817 1.491 1.00 62.42 C ATOM 155 C ASP A 12 11.463 5.254 2.936 1.00 70.21 C ATOM 156 O ASP A 12 11.999 4.650 3.865 1.00 22.02 O ATOM 157 CB ASP A 12 12.338 5.947 0.697 1.00 71.24 C ATOM 158 CG ASP A 12 13.484 6.594 1.450 1.00 75.23 C ATOM 159 OD1 ASP A 12 14.266 5.858 2.086 1.00 25.33 O ATOM 160 OD2 ASP A 12 13.598 7.836 1.402 1.00 52.32 O ATOM 0 H ASP A 12 10.088 5.069 0.150 1.00 45.22 H new ATOM 0 HA ASP A 12 12.342 3.950 1.488 1.00 62.42 H new ATOM 0 HB2 ASP A 12 12.706 5.555 -0.251 1.00 71.24 H new ATOM 0 HB3 ASP A 12 11.590 6.703 0.460 1.00 71.24 H new ATOM 165 N ARG A 13 10.673 6.307 3.117 1.00 4.42 N ATOM 166 CA ARG A 13 10.386 6.827 4.449 1.00 64.12 C ATOM 167 C ARG A 13 9.712 5.765 5.313 1.00 52.32 C ATOM 168 O ARG A 13 9.717 5.854 6.541 1.00 11.00 O ATOM 169 CB ARG A 13 9.494 8.066 4.355 1.00 71.33 C ATOM 170 CG ARG A 13 10.153 9.239 3.649 1.00 42.15 C ATOM 171 CD ARG A 13 9.944 10.538 4.412 1.00 24.41 C ATOM 172 NE ARG A 13 10.977 11.524 4.107 1.00 41.12 N ATOM 173 CZ ARG A 13 12.221 11.452 4.567 1.00 63.14 C ATOM 174 NH1 ARG A 13 12.585 10.445 5.348 1.00 64.40 N ATOM 175 NH2 ARG A 13 13.104 12.389 4.244 1.00 23.55 N ATOM 0 H ARG A 13 10.220 6.817 2.358 1.00 4.42 H new ATOM 0 HA ARG A 13 11.331 7.104 4.915 1.00 64.12 H new ATOM 0 HB2 ARG A 13 8.577 7.804 3.827 1.00 71.33 H new ATOM 0 HB3 ARG A 13 9.206 8.373 5.360 1.00 71.33 H new ATOM 0 HG2 ARG A 13 11.221 9.047 3.541 1.00 42.15 H new ATOM 0 HG3 ARG A 13 9.744 9.337 2.644 1.00 42.15 H new ATOM 0 HD2 ARG A 13 8.965 10.950 4.165 1.00 24.41 H new ATOM 0 HD3 ARG A 13 9.943 10.333 5.483 1.00 24.41 H new ATOM 0 HE ARG A 13 10.730 12.311 3.508 1.00 41.12 H new ATOM 0 HH11 ARG A 13 11.909 9.723 5.597 1.00 64.40 H new ATOM 0 HH12 ARG A 13 13.541 10.392 5.700 1.00 64.40 H new ATOM 0 HH21 ARG A 13 12.827 13.165 3.642 1.00 23.55 H new ATOM 0 HH22 ARG A 13 14.059 12.333 4.598 1.00 23.55 H new ATOM 189 N HIS A 14 9.131 4.762 4.662 1.00 22.35 N ATOM 190 CA HIS A 14 8.452 3.683 5.371 1.00 23.32 C ATOM 191 C HIS A 14 9.413 2.962 6.313 1.00 53.24 C ATOM 192 O HIS A 14 9.067 2.656 7.454 1.00 10.01 O ATOM 193 CB HIS A 14 7.853 2.688 4.376 1.00 1.41 C ATOM 194 CG HIS A 14 7.117 1.558 5.028 1.00 4.30 C ATOM 195 ND1 HIS A 14 5.744 1.526 5.152 1.00 4.31 N ATOM 196 CD2 HIS A 14 7.571 0.415 5.592 1.00 24.31 C ATOM 197 CE1 HIS A 14 5.386 0.413 5.766 1.00 71.32 C ATOM 198 NE2 HIS A 14 6.476 -0.280 6.043 1.00 10.32 N ATOM 0 H HIS A 14 9.117 4.674 3.646 1.00 22.35 H new ATOM 0 HA HIS A 14 7.649 4.121 5.964 1.00 23.32 H new ATOM 0 HB2 HIS A 14 7.172 3.218 3.710 1.00 1.41 H new ATOM 0 HB3 HIS A 14 8.652 2.281 3.756 1.00 1.41 H new ATOM 0 HD2 HIS A 14 8.603 0.107 5.673 1.00 24.31 H new ATOM 0 HE1 HIS A 14 4.374 0.119 6.002 1.00 71.32 H new ATOM 0 HE2 HIS A 14 6.500 -1.184 6.515 1.00 10.32 H new ATOM 206 N CYS A 15 10.620 2.693 5.826 1.00 12.55 N ATOM 207 CA CYS A 15 11.630 2.008 6.623 1.00 43.00 C ATOM 208 C CYS A 15 12.489 3.009 7.390 1.00 4.02 C ATOM 209 O CYS A 15 12.950 2.728 8.497 1.00 42.52 O ATOM 210 CB CYS A 15 12.516 1.142 5.725 1.00 21.23 C ATOM 211 SG CYS A 15 11.608 -0.128 4.787 1.00 34.31 S ATOM 0 H CYS A 15 10.922 2.939 4.883 1.00 12.55 H new ATOM 0 HA CYS A 15 11.118 1.369 7.343 1.00 43.00 H new ATOM 0 HB2 CYS A 15 13.045 1.787 5.024 1.00 21.23 H new ATOM 0 HB3 CYS A 15 13.271 0.653 6.341 1.00 21.23 H new ATOM 216 N VAL A 16 12.700 4.178 6.794 1.00 4.43 N ATOM 217 CA VAL A 16 13.502 5.222 7.421 1.00 4.23 C ATOM 218 C VAL A 16 13.026 5.502 8.842 1.00 2.32 C ATOM 219 O VAL A 16 13.812 5.892 9.706 1.00 40.33 O ATOM 220 CB VAL A 16 13.456 6.530 6.609 1.00 71.12 C ATOM 221 CG1 VAL A 16 14.256 7.620 7.305 1.00 12.23 C ATOM 222 CG2 VAL A 16 13.972 6.298 5.197 1.00 50.03 C ATOM 0 H VAL A 16 12.327 4.426 5.878 1.00 4.43 H new ATOM 0 HA VAL A 16 14.529 4.857 7.450 1.00 4.23 H new ATOM 0 HB VAL A 16 12.419 6.860 6.543 1.00 71.12 H new ATOM 0 HG11 VAL A 16 14.212 8.536 6.716 1.00 12.23 H new ATOM 0 HG12 VAL A 16 13.837 7.804 8.294 1.00 12.23 H new ATOM 0 HG13 VAL A 16 15.294 7.302 7.404 1.00 12.23 H new ATOM 0 HG21 VAL A 16 13.933 7.232 4.637 1.00 50.03 H new ATOM 0 HG22 VAL A 16 15.002 5.944 5.240 1.00 50.03 H new ATOM 0 HG23 VAL A 16 13.352 5.551 4.701 1.00 50.03 H new ATOM 232 N SER A 17 11.734 5.300 9.078 1.00 52.21 N ATOM 233 CA SER A 17 11.151 5.534 10.394 1.00 1.21 C ATOM 234 C SER A 17 11.476 4.385 11.344 1.00 51.31 C ATOM 235 O SER A 17 11.682 4.592 12.540 1.00 22.10 O ATOM 236 CB SER A 17 9.635 5.704 10.281 1.00 10.40 C ATOM 237 OG SER A 17 9.074 6.116 11.516 1.00 65.12 O ATOM 0 H SER A 17 11.071 4.975 8.375 1.00 52.21 H new ATOM 0 HA SER A 17 11.583 6.450 10.798 1.00 1.21 H new ATOM 0 HB2 SER A 17 9.405 6.440 9.510 1.00 10.40 H new ATOM 0 HB3 SER A 17 9.183 4.763 9.969 1.00 10.40 H new ATOM 0 HG SER A 17 8.104 6.219 11.417 1.00 65.12 H new ATOM 243 N LYS A 18 11.520 3.173 10.802 1.00 35.34 N ATOM 244 CA LYS A 18 11.820 1.989 11.599 1.00 61.12 C ATOM 245 C LYS A 18 13.284 1.980 12.029 1.00 75.31 C ATOM 246 O LYS A 18 13.612 1.564 13.140 1.00 54.45 O ATOM 247 CB LYS A 18 11.503 0.720 10.804 1.00 42.21 C ATOM 248 CG LYS A 18 10.047 0.297 10.889 1.00 30.23 C ATOM 249 CD LYS A 18 9.255 0.777 9.685 1.00 61.04 C ATOM 250 CE LYS A 18 8.403 -0.338 9.098 1.00 54.42 C ATOM 251 NZ LYS A 18 7.027 -0.342 9.667 1.00 13.03 N ATOM 0 H LYS A 18 11.352 2.984 9.814 1.00 35.34 H new ATOM 0 HA LYS A 18 11.197 2.015 12.493 1.00 61.12 H new ATOM 0 HB2 LYS A 18 11.765 0.881 9.758 1.00 42.21 H new ATOM 0 HB3 LYS A 18 12.131 -0.093 11.168 1.00 42.21 H new ATOM 0 HG2 LYS A 18 9.986 -0.789 10.956 1.00 30.23 H new ATOM 0 HG3 LYS A 18 9.604 0.698 11.800 1.00 30.23 H new ATOM 0 HD2 LYS A 18 8.615 1.610 9.977 1.00 61.04 H new ATOM 0 HD3 LYS A 18 9.939 1.153 8.924 1.00 61.04 H new ATOM 0 HE2 LYS A 18 8.348 -0.222 8.016 1.00 54.42 H new ATOM 0 HE3 LYS A 18 8.879 -1.299 9.292 1.00 54.42 H new ATOM 0 HZ1 LYS A 18 6.478 -1.116 9.242 1.00 13.03 H new ATOM 0 HZ2 LYS A 18 7.078 -0.478 10.697 1.00 13.03 H new ATOM 0 HZ3 LYS A 18 6.563 0.566 9.460 1.00 13.03 H new ATOM 265 N GLY A 19 14.160 2.442 11.142 1.00 55.12 N ATOM 266 CA GLY A 19 15.577 2.479 11.449 1.00 3.34 C ATOM 267 C GLY A 19 16.441 2.205 10.235 1.00 64.43 C ATOM 268 O GLY A 19 17.473 2.848 10.040 1.00 62.41 O ATOM 0 H GLY A 19 13.913 2.791 10.216 1.00 55.12 H new ATOM 0 HA2 GLY A 19 15.831 3.457 11.859 1.00 3.34 H new ATOM 0 HA3 GLY A 19 15.797 1.742 12.222 1.00 3.34 H new ATOM 272 N TYR A 20 16.021 1.246 9.416 1.00 4.25 N ATOM 273 CA TYR A 20 16.767 0.885 8.216 1.00 35.25 C ATOM 274 C TYR A 20 17.052 2.115 7.361 1.00 4.54 C ATOM 275 O TYR A 20 16.396 3.148 7.498 1.00 54.31 O ATOM 276 CB TYR A 20 15.989 -0.148 7.399 1.00 35.24 C ATOM 277 CG TYR A 20 15.512 -1.330 8.213 1.00 24.14 C ATOM 278 CD1 TYR A 20 16.389 -2.342 8.583 1.00 65.50 C ATOM 279 CD2 TYR A 20 14.186 -1.435 8.612 1.00 34.11 C ATOM 280 CE1 TYR A 20 15.959 -3.425 9.326 1.00 10.40 C ATOM 281 CE2 TYR A 20 13.747 -2.513 9.357 1.00 54.35 C ATOM 282 CZ TYR A 20 14.637 -3.505 9.711 1.00 51.12 C ATOM 283 OH TYR A 20 14.203 -4.581 10.451 1.00 1.20 O ATOM 0 H TYR A 20 15.168 0.705 9.561 1.00 4.25 H new ATOM 0 HA TYR A 20 17.718 0.453 8.526 1.00 35.25 H new ATOM 0 HB2 TYR A 20 15.128 0.338 6.940 1.00 35.24 H new ATOM 0 HB3 TYR A 20 16.621 -0.508 6.587 1.00 35.24 H new ATOM 0 HD1 TYR A 20 17.425 -2.281 8.285 1.00 65.50 H new ATOM 0 HD2 TYR A 20 13.486 -0.661 8.335 1.00 34.11 H new ATOM 0 HE1 TYR A 20 16.654 -4.204 9.603 1.00 10.40 H new ATOM 0 HE2 TYR A 20 12.713 -2.578 9.660 1.00 54.35 H new ATOM 0 HH TYR A 20 13.246 -4.483 10.640 1.00 1.20 H new ATOM 293 N THR A 21 18.038 1.998 6.477 1.00 22.31 N ATOM 294 CA THR A 21 18.413 3.099 5.599 1.00 21.12 C ATOM 295 C THR A 21 17.211 3.608 4.812 1.00 62.24 C ATOM 296 O THR A 21 17.133 4.788 4.473 1.00 12.05 O ATOM 297 CB THR A 21 19.519 2.679 4.612 1.00 11.34 C ATOM 298 OG1 THR A 21 20.016 3.828 3.917 1.00 64.22 O ATOM 299 CG2 THR A 21 18.993 1.662 3.611 1.00 1.01 C ATOM 0 H THR A 21 18.592 1.151 6.350 1.00 22.31 H new ATOM 0 HA THR A 21 18.791 3.898 6.237 1.00 21.12 H new ATOM 0 HB THR A 21 20.328 2.220 5.180 1.00 11.34 H new ATOM 0 HG1 THR A 21 20.720 3.554 3.293 1.00 64.22 H new ATOM 0 HG21 THR A 21 19.792 1.380 2.925 1.00 1.01 H new ATOM 0 HG22 THR A 21 18.642 0.777 4.142 1.00 1.01 H new ATOM 0 HG23 THR A 21 18.168 2.099 3.048 1.00 1.01 H new ATOM 307 N GLY A 22 16.275 2.709 4.522 1.00 20.25 N ATOM 308 CA GLY A 22 15.089 3.087 3.777 1.00 73.31 C ATOM 309 C GLY A 22 14.575 1.964 2.897 1.00 12.33 C ATOM 310 O GLY A 22 15.333 1.081 2.499 1.00 2.31 O ATOM 0 H GLY A 22 16.317 1.726 4.790 1.00 20.25 H new ATOM 0 HA2 GLY A 22 14.306 3.386 4.474 1.00 73.31 H new ATOM 0 HA3 GLY A 22 15.314 3.956 3.158 1.00 73.31 H new ATOM 314 N GLY A 23 13.281 1.997 2.594 1.00 15.11 N ATOM 315 CA GLY A 23 12.688 0.968 1.760 1.00 52.44 C ATOM 316 C GLY A 23 12.674 1.348 0.292 1.00 4.43 C ATOM 317 O GLY A 23 12.027 2.319 -0.098 1.00 61.24 O ATOM 0 H GLY A 23 12.633 2.718 2.911 1.00 15.11 H new ATOM 0 HA2 GLY A 23 13.243 0.038 1.886 1.00 52.44 H new ATOM 0 HA3 GLY A 23 11.668 0.778 2.093 1.00 52.44 H new ATOM 321 N ASN A 24 13.393 0.582 -0.522 1.00 53.34 N ATOM 322 CA ASN A 24 13.463 0.846 -1.955 1.00 74.52 C ATOM 323 C ASN A 24 13.006 -0.371 -2.755 1.00 21.03 C ATOM 324 O ASN A 24 13.199 -1.512 -2.334 1.00 34.20 O ATOM 325 CB ASN A 24 14.889 1.227 -2.356 1.00 22.04 C ATOM 326 CG ASN A 24 15.642 1.912 -1.231 1.00 53.34 C ATOM 327 OD1 ASN A 24 15.039 2.950 -0.663 1.00 15.04 O flip ATOM 328 ND2 ASN A 24 16.752 1.513 -0.879 1.00 30.13 N flip ATOM 0 H ASN A 24 13.935 -0.226 -0.215 1.00 53.34 H new ATOM 0 HA ASN A 24 12.795 1.678 -2.179 1.00 74.52 H new ATOM 0 HB2 ASN A 24 15.430 0.331 -2.659 1.00 22.04 H new ATOM 0 HB3 ASN A 24 14.856 1.887 -3.222 1.00 22.04 H new ATOM 0 HD21 ASN A 24 17.177 0.711 -1.344 1.00 30.13 H new ATOM 0 HD22 ASN A 24 17.247 1.984 -0.122 1.00 30.13 H new ATOM 335 N CYS A 25 12.401 -0.119 -3.910 1.00 74.34 N ATOM 336 CA CYS A 25 11.916 -1.192 -4.770 1.00 63.52 C ATOM 337 C CYS A 25 12.910 -1.482 -5.892 1.00 1.45 C ATOM 338 O CYS A 25 13.787 -0.668 -6.183 1.00 53.21 O ATOM 339 CB CYS A 25 10.555 -0.824 -5.363 1.00 33.21 C ATOM 340 SG CYS A 25 9.392 -0.101 -4.162 1.00 11.14 S ATOM 0 H CYS A 25 12.235 0.820 -4.273 1.00 74.34 H new ATOM 0 HA CYS A 25 11.809 -2.090 -4.162 1.00 63.52 H new ATOM 0 HB2 CYS A 25 10.705 -0.116 -6.178 1.00 33.21 H new ATOM 0 HB3 CYS A 25 10.105 -1.718 -5.795 1.00 33.21 H new ATOM 345 N ARG A 26 12.766 -2.646 -6.517 1.00 2.44 N ATOM 346 CA ARG A 26 13.651 -3.043 -7.605 1.00 2.20 C ATOM 347 C ARG A 26 13.033 -4.172 -8.424 1.00 32.33 C ATOM 348 O ARG A 26 11.893 -4.570 -8.189 1.00 73.43 O ATOM 349 CB ARG A 26 15.008 -3.483 -7.053 1.00 2.24 C ATOM 350 CG ARG A 26 14.906 -4.469 -5.900 1.00 41.33 C ATOM 351 CD ARG A 26 16.175 -5.295 -5.760 1.00 72.33 C ATOM 352 NE ARG A 26 17.223 -4.572 -5.045 1.00 70.42 N ATOM 353 CZ ARG A 26 18.512 -4.888 -5.114 1.00 55.33 C ATOM 354 NH1 ARG A 26 18.909 -5.907 -5.863 1.00 34.52 N ATOM 355 NH2 ARG A 26 19.406 -4.182 -4.434 1.00 50.01 N ATOM 0 H ARG A 26 12.045 -3.330 -6.288 1.00 2.44 H new ATOM 0 HA ARG A 26 13.794 -2.181 -8.256 1.00 2.20 H new ATOM 0 HB2 ARG A 26 15.588 -3.936 -7.857 1.00 2.24 H new ATOM 0 HB3 ARG A 26 15.558 -2.603 -6.720 1.00 2.24 H new ATOM 0 HG2 ARG A 26 14.719 -3.928 -4.973 1.00 41.33 H new ATOM 0 HG3 ARG A 26 14.055 -5.131 -6.060 1.00 41.33 H new ATOM 0 HD2 ARG A 26 15.948 -6.221 -5.231 1.00 72.33 H new ATOM 0 HD3 ARG A 26 16.537 -5.573 -6.750 1.00 72.33 H new ATOM 0 HE ARG A 26 16.951 -3.781 -4.461 1.00 70.42 H new ATOM 0 HH11 ARG A 26 18.224 -6.451 -6.388 1.00 34.52 H new ATOM 0 HH12 ARG A 26 19.899 -6.147 -5.914 1.00 34.52 H new ATOM 0 HH21 ARG A 26 19.104 -3.396 -3.858 1.00 50.01 H new ATOM 0 HH22 ARG A 26 20.395 -4.425 -4.487 1.00 50.01 H new ATOM 369 N GLY A 27 13.794 -4.684 -9.386 1.00 62.23 N ATOM 370 CA GLY A 27 13.304 -5.762 -10.225 1.00 41.14 C ATOM 371 C GLY A 27 13.652 -7.130 -9.674 1.00 32.33 C ATOM 372 O GLY A 27 13.897 -8.070 -10.431 1.00 0.32 O ATOM 0 H GLY A 27 14.741 -4.372 -9.599 1.00 62.23 H new ATOM 0 HA2 GLY A 27 12.222 -5.678 -10.324 1.00 41.14 H new ATOM 0 HA3 GLY A 27 13.724 -5.659 -11.225 1.00 41.14 H new ATOM 376 N LYS A 28 13.675 -7.244 -8.350 1.00 61.31 N ATOM 377 CA LYS A 28 13.996 -8.507 -7.696 1.00 32.30 C ATOM 378 C LYS A 28 13.031 -9.606 -8.131 1.00 43.23 C ATOM 379 O LYS A 28 13.443 -10.733 -8.405 1.00 62.43 O ATOM 380 CB LYS A 28 13.947 -8.344 -6.175 1.00 61.41 C ATOM 381 CG LYS A 28 12.620 -7.812 -5.663 1.00 3.34 C ATOM 382 CD LYS A 28 12.814 -6.876 -4.481 1.00 51.12 C ATOM 383 CE LYS A 28 12.760 -7.628 -3.160 1.00 45.21 C ATOM 384 NZ LYS A 28 11.413 -7.549 -2.531 1.00 71.33 N ATOM 0 H LYS A 28 13.475 -6.476 -7.709 1.00 61.31 H new ATOM 0 HA LYS A 28 15.005 -8.795 -7.993 1.00 32.30 H new ATOM 0 HB2 LYS A 28 14.147 -9.308 -5.708 1.00 61.41 H new ATOM 0 HB3 LYS A 28 14.744 -7.668 -5.865 1.00 61.41 H new ATOM 0 HG2 LYS A 28 12.104 -7.284 -6.465 1.00 3.34 H new ATOM 0 HG3 LYS A 28 11.982 -8.645 -5.368 1.00 3.34 H new ATOM 0 HD2 LYS A 28 13.774 -6.367 -4.572 1.00 51.12 H new ATOM 0 HD3 LYS A 28 12.042 -6.106 -4.495 1.00 51.12 H new ATOM 0 HE2 LYS A 28 13.022 -8.673 -3.326 1.00 45.21 H new ATOM 0 HE3 LYS A 28 13.504 -7.217 -2.478 1.00 45.21 H new ATOM 0 HZ1 LYS A 28 11.456 -7.940 -1.568 1.00 71.33 H new ATOM 0 HZ2 LYS A 28 11.107 -6.556 -2.488 1.00 71.33 H new ATOM 0 HZ3 LYS A 28 10.733 -8.096 -3.097 1.00 71.33 H new ATOM 398 N ILE A 29 11.747 -9.269 -8.194 1.00 45.10 N ATOM 399 CA ILE A 29 10.726 -10.227 -8.599 1.00 12.52 C ATOM 400 C ILE A 29 9.525 -9.520 -9.218 1.00 34.03 C ATOM 401 O ILE A 29 8.448 -9.468 -8.623 1.00 31.01 O ATOM 402 CB ILE A 29 10.249 -11.078 -7.407 1.00 53.04 C ATOM 403 CG1 ILE A 29 9.948 -10.185 -6.202 1.00 52.32 C ATOM 404 CG2 ILE A 29 11.295 -12.123 -7.051 1.00 30.32 C ATOM 405 CD1 ILE A 29 8.592 -10.442 -5.583 1.00 31.01 C ATOM 0 H ILE A 29 11.389 -8.340 -7.970 1.00 45.10 H new ATOM 0 HA ILE A 29 11.182 -10.881 -9.342 1.00 12.52 H new ATOM 0 HB ILE A 29 9.331 -11.593 -7.691 1.00 53.04 H new ATOM 0 HG12 ILE A 29 10.718 -10.337 -5.446 1.00 52.32 H new ATOM 0 HG13 ILE A 29 10.006 -9.141 -6.510 1.00 52.32 H new ATOM 0 HG21 ILE A 29 10.944 -12.717 -6.207 1.00 30.32 H new ATOM 0 HG22 ILE A 29 11.464 -12.775 -7.908 1.00 30.32 H new ATOM 0 HG23 ILE A 29 12.228 -11.627 -6.783 1.00 30.32 H new ATOM 0 HD11 ILE A 29 8.447 -9.773 -4.734 1.00 31.01 H new ATOM 0 HD12 ILE A 29 7.814 -10.262 -6.324 1.00 31.01 H new ATOM 0 HD13 ILE A 29 8.537 -11.476 -5.243 1.00 31.01 H new ATOM 417 N ARG A 30 9.716 -8.979 -10.416 1.00 42.13 N ATOM 418 CA ARG A 30 8.648 -8.276 -11.117 1.00 2.12 C ATOM 419 C ARG A 30 8.228 -7.024 -10.352 1.00 22.23 C ATOM 420 O ARG A 30 7.050 -6.838 -10.047 1.00 64.12 O ATOM 421 CB ARG A 30 7.443 -9.198 -11.309 1.00 55.42 C ATOM 422 CG ARG A 30 6.458 -8.703 -12.357 1.00 5.45 C ATOM 423 CD ARG A 30 5.021 -8.835 -11.877 1.00 64.24 C ATOM 424 NE ARG A 30 4.555 -10.219 -11.922 1.00 2.44 N ATOM 425 CZ ARG A 30 3.280 -10.568 -11.800 1.00 35.42 C ATOM 426 NH1 ARG A 30 2.348 -9.641 -11.628 1.00 12.02 N ATOM 427 NH2 ARG A 30 2.934 -11.848 -11.851 1.00 34.54 N ATOM 0 H ARG A 30 10.601 -9.014 -10.922 1.00 42.13 H new ATOM 0 HA ARG A 30 9.025 -7.974 -12.094 1.00 2.12 H new ATOM 0 HB2 ARG A 30 7.796 -10.189 -11.594 1.00 55.42 H new ATOM 0 HB3 ARG A 30 6.924 -9.306 -10.357 1.00 55.42 H new ATOM 0 HG2 ARG A 30 6.670 -7.660 -12.593 1.00 5.45 H new ATOM 0 HG3 ARG A 30 6.589 -9.271 -13.278 1.00 5.45 H new ATOM 0 HD2 ARG A 30 4.943 -8.459 -10.857 1.00 64.24 H new ATOM 0 HD3 ARG A 30 4.373 -8.214 -12.496 1.00 64.24 H new ATOM 0 HE ARG A 30 5.247 -10.957 -12.054 1.00 2.44 H new ATOM 0 HH11 ARG A 30 2.610 -8.656 -11.589 1.00 12.02 H new ATOM 0 HH12 ARG A 30 1.369 -9.913 -11.535 1.00 12.02 H new ATOM 0 HH21 ARG A 30 3.648 -12.564 -11.984 1.00 34.54 H new ATOM 0 HH22 ARG A 30 1.954 -12.116 -11.757 1.00 34.54 H new ATOM 441 N GLN A 31 9.200 -6.171 -10.045 1.00 13.24 N ATOM 442 CA GLN A 31 8.930 -4.938 -9.314 1.00 41.01 C ATOM 443 C GLN A 31 8.401 -5.238 -7.916 1.00 31.53 C ATOM 444 O GLN A 31 7.256 -5.660 -7.750 1.00 55.14 O ATOM 445 CB GLN A 31 7.924 -4.077 -10.079 1.00 53.30 C ATOM 446 CG GLN A 31 8.507 -2.771 -10.593 1.00 44.40 C ATOM 447 CD GLN A 31 7.978 -2.394 -11.963 1.00 11.44 C ATOM 448 OE1 GLN A 31 6.898 -1.815 -12.086 1.00 0.24 O ATOM 449 NE2 GLN A 31 8.737 -2.720 -13.002 1.00 22.53 N ATOM 0 H GLN A 31 10.180 -6.311 -10.291 1.00 13.24 H new ATOM 0 HA GLN A 31 9.867 -4.390 -9.217 1.00 41.01 H new ATOM 0 HB2 GLN A 31 7.536 -4.649 -10.922 1.00 53.30 H new ATOM 0 HB3 GLN A 31 7.078 -3.856 -9.428 1.00 53.30 H new ATOM 0 HG2 GLN A 31 8.278 -1.973 -9.887 1.00 44.40 H new ATOM 0 HG3 GLN A 31 9.593 -2.855 -10.638 1.00 44.40 H new ATOM 0 HE21 GLN A 31 9.625 -3.199 -12.854 1.00 22.53 H new ATOM 0 HE22 GLN A 31 8.432 -2.491 -13.948 1.00 22.53 H new ATOM 458 N THR A 32 9.242 -5.019 -6.910 1.00 23.41 N ATOM 459 CA THR A 32 8.860 -5.268 -5.526 1.00 22.13 C ATOM 460 C THR A 32 9.659 -4.391 -4.569 1.00 24.24 C ATOM 461 O THR A 32 10.809 -4.045 -4.841 1.00 3.10 O ATOM 462 CB THR A 32 9.066 -6.746 -5.143 1.00 13.11 C ATOM 463 OG1 THR A 32 8.365 -7.592 -6.061 1.00 55.12 O ATOM 464 CG2 THR A 32 8.577 -7.011 -3.727 1.00 22.11 C ATOM 0 H THR A 32 10.193 -4.669 -7.028 1.00 23.41 H new ATOM 0 HA THR A 32 7.801 -5.023 -5.442 1.00 22.13 H new ATOM 0 HB THR A 32 10.133 -6.965 -5.189 1.00 13.11 H new ATOM 0 HG1 THR A 32 7.519 -7.881 -5.659 1.00 55.12 H new ATOM 0 HG21 THR A 32 8.733 -8.061 -3.479 1.00 22.11 H new ATOM 0 HG22 THR A 32 9.133 -6.387 -3.027 1.00 22.11 H new ATOM 0 HG23 THR A 32 7.515 -6.776 -3.659 1.00 22.11 H new ATOM 472 N CYS A 33 9.044 -4.035 -3.446 1.00 21.21 N ATOM 473 CA CYS A 33 9.698 -3.199 -2.447 1.00 41.51 C ATOM 474 C CYS A 33 10.624 -4.029 -1.563 1.00 74.50 C ATOM 475 O CYS A 33 10.397 -5.222 -1.356 1.00 71.12 O ATOM 476 CB CYS A 33 8.654 -2.487 -1.584 1.00 72.25 C ATOM 477 SG CYS A 33 8.508 -0.702 -1.915 1.00 12.31 S ATOM 0 H CYS A 33 8.093 -4.313 -3.205 1.00 21.21 H new ATOM 0 HA CYS A 33 10.297 -2.454 -2.970 1.00 41.51 H new ATOM 0 HB2 CYS A 33 7.684 -2.956 -1.746 1.00 72.25 H new ATOM 0 HB3 CYS A 33 8.907 -2.631 -0.534 1.00 72.25 H new ATOM 482 N HIS A 34 11.667 -3.391 -1.043 1.00 43.15 N ATOM 483 CA HIS A 34 12.627 -4.070 -0.181 1.00 22.34 C ATOM 484 C HIS A 34 13.410 -3.065 0.658 1.00 5.11 C ATOM 485 O HIS A 34 13.862 -2.037 0.152 1.00 25.23 O ATOM 486 CB HIS A 34 13.590 -4.913 -1.018 1.00 34.54 C ATOM 487 CG HIS A 34 14.246 -6.017 -0.246 1.00 14.21 C ATOM 488 ND1 HIS A 34 13.578 -7.154 0.157 1.00 55.11 N ATOM 489 CD2 HIS A 34 15.518 -6.154 0.195 1.00 11.43 C ATOM 490 CE1 HIS A 34 14.410 -7.941 0.814 1.00 30.41 C ATOM 491 NE2 HIS A 34 15.594 -7.358 0.851 1.00 2.31 N ATOM 0 H HIS A 34 11.869 -2.404 -1.204 1.00 43.15 H new ATOM 0 HA HIS A 34 12.073 -4.725 0.492 1.00 22.34 H new ATOM 0 HB2 HIS A 34 13.047 -5.342 -1.860 1.00 34.54 H new ATOM 0 HB3 HIS A 34 14.361 -4.264 -1.434 1.00 34.54 H new ATOM 0 HD2 HIS A 34 16.323 -5.448 0.057 1.00 11.43 H new ATOM 0 HE1 HIS A 34 14.164 -8.899 1.248 1.00 30.41 H new ATOM 0 HE2 HIS A 34 16.429 -7.740 1.295 1.00 2.31 H new ATOM 499 N CYS A 35 13.567 -3.368 1.942 1.00 12.44 N ATOM 500 CA CYS A 35 14.294 -2.491 2.852 1.00 11.33 C ATOM 501 C CYS A 35 15.705 -3.015 3.101 1.00 22.14 C ATOM 502 O CYS A 35 15.913 -4.219 3.259 1.00 52.53 O ATOM 503 CB CYS A 35 13.544 -2.363 4.180 1.00 73.15 C ATOM 504 SG CYS A 35 11.986 -1.426 4.066 1.00 74.12 S ATOM 0 H CYS A 35 13.200 -4.215 2.376 1.00 12.44 H new ATOM 0 HA CYS A 35 14.367 -1.508 2.388 1.00 11.33 H new ATOM 0 HB2 CYS A 35 13.328 -3.361 4.561 1.00 73.15 H new ATOM 0 HB3 CYS A 35 14.195 -1.878 4.907 1.00 73.15 H new ATOM 509 N TYR A 36 16.671 -2.104 3.136 1.00 21.02 N ATOM 510 CA TYR A 36 18.063 -2.474 3.364 1.00 11.01 C ATOM 511 C TYR A 36 18.493 -2.126 4.786 1.00 63.41 C ATOM 512 O TYR A 36 19.629 -2.385 5.182 1.00 53.44 O ATOM 513 CB TYR A 36 18.972 -1.767 2.357 1.00 32.21 C ATOM 514 CG TYR A 36 18.581 -2.007 0.916 1.00 11.13 C ATOM 515 CD1 TYR A 36 17.543 -1.294 0.330 1.00 54.52 C ATOM 516 CD2 TYR A 36 19.249 -2.947 0.142 1.00 72.23 C ATOM 517 CE1 TYR A 36 17.181 -1.510 -0.986 1.00 4.40 C ATOM 518 CE2 TYR A 36 18.895 -3.169 -1.175 1.00 45.22 C ATOM 519 CZ TYR A 36 17.861 -2.448 -1.734 1.00 41.25 C ATOM 520 OH TYR A 36 17.505 -2.667 -3.046 1.00 1.44 O ATOM 0 H TYR A 36 16.516 -1.104 3.009 1.00 21.02 H new ATOM 0 HA TYR A 36 18.153 -3.552 3.230 1.00 11.01 H new ATOM 0 HB2 TYR A 36 18.956 -0.695 2.555 1.00 32.21 H new ATOM 0 HB3 TYR A 36 19.998 -2.104 2.507 1.00 32.21 H new ATOM 0 HD1 TYR A 36 17.009 -0.558 0.913 1.00 54.52 H new ATOM 0 HD2 TYR A 36 20.059 -3.514 0.577 1.00 72.23 H new ATOM 0 HE1 TYR A 36 16.371 -0.948 -1.426 1.00 4.40 H new ATOM 0 HE2 TYR A 36 19.425 -3.903 -1.763 1.00 45.22 H new ATOM 0 HH TYR A 36 17.145 -1.840 -3.430 1.00 1.44 H new