USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=7 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+ 180:sc= -1.13 (180deg=-0.964) USER MOD Set 1.2: A 34 HIS : no HD1:sc= -0.245 X(o=-1.4,f=-1.7) USER MOD Single : A 7 ASN : amide:sc= -1.69 K(o=-1.7,f=-3!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.689 X(o=-0.69,f=-0.7) 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= 0.0037 F(o=-0.51,f=0.0037) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -100:sc= -1.36 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.0499 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.456 3.657 -4.169 1.00 12.10 N ATOM 29 CA GLY A 3 4.735 4.254 -4.504 1.00 4.20 C ATOM 30 C GLY A 3 5.832 3.221 -4.669 1.00 20.22 C ATOM 31 O GLY A 3 5.888 2.240 -3.927 1.00 32.25 O ATOM 0 HA2 GLY A 3 4.635 4.824 -5.428 1.00 4.20 H new ATOM 0 HA3 GLY A 3 5.019 4.959 -3.723 1.00 4.20 H new ATOM 35 N CYS A 4 6.706 3.439 -5.645 1.00 63.24 N ATOM 36 CA CYS A 4 7.806 2.518 -5.908 1.00 12.12 C ATOM 37 C CYS A 4 8.637 2.988 -7.098 1.00 52.51 C ATOM 38 O CYS A 4 9.833 3.258 -6.984 1.00 71.44 O ATOM 39 CB CYS A 4 7.268 1.110 -6.172 1.00 12.41 C ATOM 40 SG CYS A 4 7.682 -0.099 -4.874 1.00 72.33 S ATOM 0 H CYS A 4 6.674 4.246 -6.268 1.00 63.24 H new ATOM 0 HA CYS A 4 8.447 2.496 -5.026 1.00 12.12 H new ATOM 0 HB2 CYS A 4 6.184 1.160 -6.275 1.00 12.41 H new ATOM 0 HB3 CYS A 4 7.662 0.754 -7.124 1.00 12.41 H new ATOM 45 N PRO A 5 7.989 3.091 -8.268 1.00 63.43 N ATOM 46 CA PRO A 5 8.648 3.529 -9.502 1.00 44.30 C ATOM 47 C PRO A 5 9.020 5.008 -9.467 1.00 32.23 C ATOM 48 O PRO A 5 10.134 5.386 -9.827 1.00 64.14 O ATOM 49 CB PRO A 5 7.593 3.269 -10.580 1.00 21.32 C ATOM 50 CG PRO A 5 6.292 3.320 -9.856 1.00 71.13 C ATOM 51 CD PRO A 5 6.564 2.786 -8.477 1.00 12.20 C ATOM 0 HA PRO A 5 9.588 3.003 -9.670 1.00 44.30 H new ATOM 0 HB2 PRO A 5 7.638 4.021 -11.367 1.00 21.32 H new ATOM 0 HB3 PRO A 5 7.744 2.300 -11.056 1.00 21.32 H new ATOM 0 HG2 PRO A 5 5.910 4.340 -9.811 1.00 71.13 H new ATOM 0 HG3 PRO A 5 5.538 2.720 -10.365 1.00 71.13 H new ATOM 0 HD2 PRO A 5 5.936 3.268 -7.728 1.00 12.20 H new ATOM 0 HD3 PRO A 5 6.369 1.715 -8.415 1.00 12.20 H new ATOM 59 N TRP A 6 8.080 5.838 -9.030 1.00 3.50 N ATOM 60 CA TRP A 6 8.310 7.276 -8.947 1.00 41.53 C ATOM 61 C TRP A 6 8.137 7.774 -7.517 1.00 15.13 C ATOM 62 O TRP A 6 8.817 8.705 -7.087 1.00 33.31 O ATOM 63 CB TRP A 6 7.353 8.021 -9.879 1.00 54.12 C ATOM 64 CG TRP A 6 6.097 7.258 -10.174 1.00 31.31 C ATOM 65 CD1 TRP A 6 5.848 6.482 -11.270 1.00 34.12 C ATOM 66 CD2 TRP A 6 4.919 7.199 -9.362 1.00 1.20 C ATOM 67 NE1 TRP A 6 4.586 5.945 -11.188 1.00 75.50 N ATOM 68 CE2 TRP A 6 3.996 6.369 -10.027 1.00 32.43 C ATOM 69 CE3 TRP A 6 4.555 7.766 -8.137 1.00 63.44 C ATOM 70 CZ2 TRP A 6 2.734 6.094 -9.507 1.00 33.20 C ATOM 71 CZ3 TRP A 6 3.302 7.492 -7.623 1.00 42.11 C ATOM 72 CH2 TRP A 6 2.404 6.662 -8.306 1.00 71.25 C ATOM 0 H TRP A 6 7.152 5.541 -8.728 1.00 3.50 H new ATOM 0 HA TRP A 6 9.336 7.473 -9.258 1.00 41.53 H new ATOM 0 HB2 TRP A 6 7.091 8.978 -9.429 1.00 54.12 H new ATOM 0 HB3 TRP A 6 7.866 8.239 -10.816 1.00 54.12 H new ATOM 0 HD1 TRP A 6 6.541 6.315 -12.081 1.00 34.12 H new ATOM 0 HE1 TRP A 6 4.158 5.330 -11.880 1.00 75.50 H new ATOM 0 HE3 TRP A 6 5.241 8.406 -7.602 1.00 63.44 H new ATOM 0 HZ2 TRP A 6 2.040 5.455 -10.033 1.00 33.20 H new ATOM 0 HZ3 TRP A 6 3.010 7.925 -6.678 1.00 42.11 H new ATOM 0 HH2 TRP A 6 1.432 6.466 -7.877 1.00 71.25 H new ATOM 83 N ASN A 7 7.222 7.148 -6.784 1.00 34.13 N ATOM 84 CA ASN A 7 6.959 7.528 -5.400 1.00 40.45 C ATOM 85 C ASN A 7 7.818 6.712 -4.439 1.00 51.23 C ATOM 86 O ASN A 7 7.451 6.510 -3.282 1.00 70.43 O ATOM 87 CB ASN A 7 5.478 7.335 -5.069 1.00 30.22 C ATOM 88 CG ASN A 7 4.721 8.648 -5.016 1.00 31.31 C ATOM 89 OD1 ASN A 7 5.175 9.661 -5.548 1.00 21.22 O ATOM 90 ND2 ASN A 7 3.560 8.635 -4.372 1.00 13.32 N ATOM 0 H ASN A 7 6.650 6.375 -7.125 1.00 34.13 H new ATOM 0 HA ASN A 7 7.216 8.581 -5.283 1.00 40.45 H new ATOM 0 HB2 ASN A 7 5.023 6.686 -5.818 1.00 30.22 H new ATOM 0 HB3 ASN A 7 5.386 6.827 -4.109 1.00 30.22 H new ATOM 0 HD21 ASN A 7 3.005 9.488 -4.303 1.00 13.32 H new ATOM 0 HD22 ASN A 7 3.223 7.772 -3.946 1.00 13.32 H new ATOM 97 N ALA A 8 8.963 6.247 -4.927 1.00 61.13 N ATOM 98 CA ALA A 8 9.876 5.455 -4.111 1.00 55.35 C ATOM 99 C ALA A 8 10.154 6.140 -2.778 1.00 3.22 C ATOM 100 O ALA A 8 10.375 5.478 -1.763 1.00 50.52 O ATOM 101 CB ALA A 8 11.176 5.209 -4.862 1.00 72.41 C ATOM 0 H ALA A 8 9.281 6.405 -5.883 1.00 61.13 H new ATOM 0 HA ALA A 8 9.402 4.496 -3.905 1.00 55.35 H new ATOM 0 HB1 ALA A 8 11.848 4.617 -4.241 1.00 72.41 H new ATOM 0 HB2 ALA A 8 10.966 4.670 -5.786 1.00 72.41 H new ATOM 0 HB3 ALA A 8 11.646 6.164 -5.098 1.00 72.41 H new ATOM 107 N TYR A 9 10.143 7.468 -2.787 1.00 4.53 N ATOM 108 CA TYR A 9 10.398 8.243 -1.578 1.00 23.01 C ATOM 109 C TYR A 9 9.486 7.793 -0.440 1.00 43.44 C ATOM 110 O TYR A 9 9.845 7.892 0.732 1.00 22.34 O ATOM 111 CB TYR A 9 10.195 9.734 -1.850 1.00 42.43 C ATOM 112 CG TYR A 9 11.457 10.554 -1.703 1.00 41.13 C ATOM 113 CD1 TYR A 9 12.640 10.162 -2.318 1.00 74.13 C ATOM 114 CD2 TYR A 9 11.467 11.722 -0.950 1.00 75.30 C ATOM 115 CE1 TYR A 9 13.795 10.907 -2.186 1.00 10.51 C ATOM 116 CE2 TYR A 9 12.617 12.474 -0.813 1.00 51.44 C ATOM 117 CZ TYR A 9 13.779 12.063 -1.433 1.00 34.12 C ATOM 118 OH TYR A 9 14.927 12.809 -1.300 1.00 0.23 O ATOM 0 H TYR A 9 9.960 8.031 -3.618 1.00 4.53 H new ATOM 0 HA TYR A 9 11.432 8.073 -1.280 1.00 23.01 H new ATOM 0 HB2 TYR A 9 9.805 9.861 -2.860 1.00 42.43 H new ATOM 0 HB3 TYR A 9 9.439 10.120 -1.166 1.00 42.43 H new ATOM 0 HD1 TYR A 9 12.656 9.259 -2.910 1.00 74.13 H new ATOM 0 HD2 TYR A 9 10.559 12.047 -0.463 1.00 75.30 H new ATOM 0 HE1 TYR A 9 14.706 10.587 -2.670 1.00 10.51 H new ATOM 0 HE2 TYR A 9 12.607 13.379 -0.224 1.00 51.44 H new ATOM 0 HH TYR A 9 14.745 13.592 -0.739 1.00 0.23 H new ATOM 128 N GLU A 10 8.305 7.299 -0.798 1.00 1.32 N ATOM 129 CA GLU A 10 7.341 6.834 0.193 1.00 40.44 C ATOM 130 C GLU A 10 7.777 5.501 0.792 1.00 21.41 C ATOM 131 O GLU A 10 7.732 5.309 2.008 1.00 74.34 O ATOM 132 CB GLU A 10 5.955 6.693 -0.440 1.00 12.14 C ATOM 133 CG GLU A 10 4.944 6.000 0.458 1.00 21.34 C ATOM 134 CD GLU A 10 4.681 6.765 1.741 1.00 41.23 C ATOM 135 OE1 GLU A 10 4.231 7.927 1.657 1.00 32.21 O ATOM 136 OE2 GLU A 10 4.926 6.202 2.828 1.00 32.31 O ATOM 0 H GLU A 10 7.993 7.210 -1.765 1.00 1.32 H new ATOM 0 HA GLU A 10 7.294 7.573 0.993 1.00 40.44 H new ATOM 0 HB2 GLU A 10 5.580 7.683 -0.698 1.00 12.14 H new ATOM 0 HB3 GLU A 10 6.045 6.133 -1.371 1.00 12.14 H new ATOM 0 HG2 GLU A 10 4.007 5.876 -0.085 1.00 21.34 H new ATOM 0 HG3 GLU A 10 5.306 5.001 0.703 1.00 21.34 H new ATOM 143 N CYS A 11 8.199 4.581 -0.070 1.00 1.25 N ATOM 144 CA CYS A 11 8.643 3.265 0.372 1.00 34.44 C ATOM 145 C CYS A 11 9.973 3.359 1.113 1.00 3.32 C ATOM 146 O CYS A 11 10.268 2.544 1.988 1.00 41.52 O ATOM 147 CB CYS A 11 8.778 2.321 -0.824 1.00 64.11 C ATOM 148 SG CYS A 11 8.352 0.588 -0.457 1.00 4.34 S ATOM 0 H CYS A 11 8.243 4.723 -1.079 1.00 1.25 H new ATOM 0 HA CYS A 11 7.894 2.868 1.057 1.00 34.44 H new ATOM 0 HB2 CYS A 11 8.137 2.679 -1.629 1.00 64.11 H new ATOM 0 HB3 CYS A 11 9.803 2.362 -1.191 1.00 64.11 H new ATOM 153 N ASP A 12 10.772 4.359 0.757 1.00 64.21 N ATOM 154 CA ASP A 12 12.071 4.562 1.388 1.00 23.41 C ATOM 155 C ASP A 12 11.908 5.080 2.813 1.00 12.15 C ATOM 156 O ASP A 12 12.396 4.471 3.766 1.00 55.12 O ATOM 157 CB ASP A 12 12.913 5.542 0.569 1.00 32.41 C ATOM 158 CG ASP A 12 14.155 5.997 1.309 1.00 21.12 C ATOM 159 OD1 ASP A 12 15.142 5.232 1.338 1.00 51.44 O ATOM 160 OD2 ASP A 12 14.140 7.117 1.861 1.00 44.52 O ATOM 0 H ASP A 12 10.543 5.042 0.035 1.00 64.21 H new ATOM 0 HA ASP A 12 12.582 3.600 1.426 1.00 23.41 H new ATOM 0 HB2 ASP A 12 13.205 5.070 -0.369 1.00 32.41 H new ATOM 0 HB3 ASP A 12 12.307 6.411 0.313 1.00 32.41 H new ATOM 165 N ARG A 13 11.220 6.209 2.952 1.00 75.51 N ATOM 166 CA ARG A 13 10.994 6.810 4.261 1.00 51.14 C ATOM 167 C ARG A 13 10.260 5.842 5.185 1.00 42.54 C ATOM 168 O ARG A 13 10.319 5.970 6.408 1.00 2.30 O ATOM 169 CB ARG A 13 10.191 8.105 4.119 1.00 70.41 C ATOM 170 CG ARG A 13 8.704 7.878 3.897 1.00 4.14 C ATOM 171 CD ARG A 13 7.937 7.892 5.210 1.00 21.22 C ATOM 172 NE ARG A 13 7.265 9.168 5.438 1.00 11.10 N ATOM 173 CZ ARG A 13 6.103 9.496 4.884 1.00 71.11 C ATOM 174 NH1 ARG A 13 5.488 8.645 4.074 1.00 15.31 N ATOM 175 NH2 ARG A 13 5.554 10.676 5.140 1.00 40.51 N ATOM 0 H ARG A 13 10.810 6.726 2.174 1.00 75.51 H new ATOM 0 HA ARG A 13 11.965 7.039 4.701 1.00 51.14 H new ATOM 0 HB2 ARG A 13 10.328 8.708 5.017 1.00 70.41 H new ATOM 0 HB3 ARG A 13 10.591 8.681 3.284 1.00 70.41 H new ATOM 0 HG2 ARG A 13 8.311 8.651 3.237 1.00 4.14 H new ATOM 0 HG3 ARG A 13 8.551 6.922 3.395 1.00 4.14 H new ATOM 0 HD2 ARG A 13 7.200 7.089 5.207 1.00 21.22 H new ATOM 0 HD3 ARG A 13 8.623 7.692 6.033 1.00 21.22 H new ATOM 0 HE ARG A 13 7.712 9.845 6.057 1.00 11.10 H new ATOM 0 HH11 ARG A 13 5.907 7.737 3.875 1.00 15.31 H new ATOM 0 HH12 ARG A 13 4.596 8.899 3.650 1.00 15.31 H new ATOM 0 HH21 ARG A 13 6.024 11.333 5.763 1.00 40.51 H new ATOM 0 HH22 ARG A 13 4.662 10.927 4.714 1.00 40.51 H new ATOM 189 N HIS A 14 9.569 4.875 4.591 1.00 75.10 N ATOM 190 CA HIS A 14 8.823 3.885 5.361 1.00 41.24 C ATOM 191 C HIS A 14 9.748 3.120 6.303 1.00 40.34 C ATOM 192 O HIS A 14 9.411 2.882 7.463 1.00 51.13 O ATOM 193 CB HIS A 14 8.111 2.910 4.423 1.00 31.21 C ATOM 194 CG HIS A 14 7.346 1.840 5.140 1.00 24.11 C ATOM 195 ND1 HIS A 14 6.005 1.947 5.442 1.00 62.13 N ATOM 196 CD2 HIS A 14 7.742 0.636 5.614 1.00 23.53 C ATOM 197 CE1 HIS A 14 5.610 0.855 6.072 1.00 15.40 C ATOM 198 NE2 HIS A 14 6.645 0.043 6.189 1.00 13.40 N ATOM 0 H HIS A 14 9.510 4.755 3.580 1.00 75.10 H new ATOM 0 HA HIS A 14 8.079 4.411 5.959 1.00 41.24 H new ATOM 0 HB2 HIS A 14 7.427 3.468 3.783 1.00 31.21 H new ATOM 0 HB3 HIS A 14 8.848 2.443 3.770 1.00 31.21 H new ATOM 0 HD2 HIS A 14 8.736 0.219 5.552 1.00 23.53 H new ATOM 0 HE1 HIS A 14 4.610 0.659 6.431 1.00 15.40 H new ATOM 0 HE2 HIS A 14 6.632 -0.875 6.634 1.00 13.40 H new ATOM 206 N CYS A 15 10.915 2.737 5.796 1.00 42.31 N ATOM 207 CA CYS A 15 11.889 1.998 6.591 1.00 52.35 C ATOM 208 C CYS A 15 12.846 2.951 7.301 1.00 21.33 C ATOM 209 O CYS A 15 13.335 2.657 8.392 1.00 3.02 O ATOM 210 CB CYS A 15 12.677 1.034 5.702 1.00 43.31 C ATOM 211 SG CYS A 15 11.644 -0.182 4.824 1.00 34.11 S ATOM 0 H CYS A 15 11.209 2.926 4.838 1.00 42.31 H new ATOM 0 HA CYS A 15 11.348 1.426 7.345 1.00 52.35 H new ATOM 0 HB2 CYS A 15 13.241 1.611 4.970 1.00 43.31 H new ATOM 0 HB3 CYS A 15 13.403 0.502 6.316 1.00 43.31 H new ATOM 216 N VAL A 16 13.109 4.093 6.675 1.00 13.51 N ATOM 217 CA VAL A 16 14.006 5.090 7.247 1.00 12.24 C ATOM 218 C VAL A 16 13.573 5.473 8.658 1.00 4.23 C ATOM 219 O VAL A 16 14.393 5.885 9.480 1.00 71.45 O ATOM 220 CB VAL A 16 14.063 6.360 6.377 1.00 34.22 C ATOM 221 CG1 VAL A 16 14.973 7.401 7.010 1.00 11.03 C ATOM 222 CG2 VAL A 16 14.526 6.020 4.969 1.00 65.41 C ATOM 0 H VAL A 16 12.713 4.351 5.771 1.00 13.51 H new ATOM 0 HA VAL A 16 14.998 4.639 7.283 1.00 12.24 H new ATOM 0 HB VAL A 16 13.060 6.781 6.313 1.00 34.22 H new ATOM 0 HG11 VAL A 16 15.001 8.291 6.381 1.00 11.03 H new ATOM 0 HG12 VAL A 16 14.592 7.666 7.996 1.00 11.03 H new ATOM 0 HG13 VAL A 16 15.979 6.994 7.107 1.00 11.03 H new ATOM 0 HG21 VAL A 16 14.561 6.929 4.368 1.00 65.41 H new ATOM 0 HG22 VAL A 16 15.520 5.574 5.010 1.00 65.41 H new ATOM 0 HG23 VAL A 16 13.830 5.313 4.518 1.00 65.41 H new ATOM 232 N SER A 17 12.280 5.335 8.933 1.00 24.41 N ATOM 233 CA SER A 17 11.737 5.669 10.244 1.00 5.35 C ATOM 234 C SER A 17 11.978 4.536 11.237 1.00 2.34 C ATOM 235 O SER A 17 12.217 4.773 12.422 1.00 75.30 O ATOM 236 CB SER A 17 10.239 5.962 10.140 1.00 24.42 C ATOM 237 OG SER A 17 9.576 5.663 11.356 1.00 12.43 O ATOM 0 H SER A 17 11.589 4.994 8.265 1.00 24.41 H new ATOM 0 HA SER A 17 12.250 6.560 10.606 1.00 5.35 H new ATOM 0 HB2 SER A 17 10.087 7.011 9.888 1.00 24.42 H new ATOM 0 HB3 SER A 17 9.805 5.374 9.331 1.00 24.42 H new ATOM 0 HG SER A 17 8.620 5.860 11.265 1.00 12.43 H new ATOM 243 N LYS A 18 11.914 3.304 10.746 1.00 61.44 N ATOM 244 CA LYS A 18 12.126 2.132 11.587 1.00 71.31 C ATOM 245 C LYS A 18 13.587 2.023 12.011 1.00 61.15 C ATOM 246 O LYS A 18 13.889 1.631 13.137 1.00 65.33 O ATOM 247 CB LYS A 18 11.703 0.862 10.844 1.00 3.11 C ATOM 248 CG LYS A 18 10.217 0.564 10.946 1.00 25.10 C ATOM 249 CD LYS A 18 9.465 1.056 9.721 1.00 33.22 C ATOM 250 CE LYS A 18 8.510 -0.003 9.191 1.00 23.30 C ATOM 251 NZ LYS A 18 7.171 0.084 9.836 1.00 51.32 N ATOM 0 H LYS A 18 11.717 3.091 9.768 1.00 61.44 H new ATOM 0 HA LYS A 18 11.514 2.243 12.482 1.00 71.31 H new ATOM 0 HB2 LYS A 18 11.974 0.959 9.793 1.00 3.11 H new ATOM 0 HB3 LYS A 18 12.263 0.015 11.241 1.00 3.11 H new ATOM 0 HG2 LYS A 18 10.067 -0.510 11.059 1.00 25.10 H new ATOM 0 HG3 LYS A 18 9.810 1.039 11.839 1.00 25.10 H new ATOM 0 HD2 LYS A 18 8.907 1.958 9.973 1.00 33.22 H new ATOM 0 HD3 LYS A 18 10.176 1.329 8.941 1.00 33.22 H new ATOM 0 HE2 LYS A 18 8.402 0.113 8.113 1.00 23.30 H new ATOM 0 HE3 LYS A 18 8.933 -0.993 9.364 1.00 23.30 H new ATOM 0 HZ1 LYS A 18 6.550 -0.654 9.448 1.00 51.32 H new ATOM 0 HZ2 LYS A 18 7.271 -0.052 10.862 1.00 51.32 H new ATOM 0 HZ3 LYS A 18 6.756 1.019 9.649 1.00 51.32 H new ATOM 265 N GLY A 19 14.490 2.374 11.100 1.00 5.53 N ATOM 266 CA GLY A 19 15.909 2.310 11.400 1.00 40.33 C ATOM 267 C GLY A 19 16.740 1.924 10.192 1.00 54.42 C ATOM 268 O GLY A 19 17.827 2.461 9.980 1.00 2.34 O ATOM 0 H GLY A 19 14.265 2.701 10.161 1.00 5.53 H new ATOM 0 HA2 GLY A 19 16.243 3.279 11.772 1.00 40.33 H new ATOM 0 HA3 GLY A 19 16.076 1.587 12.198 1.00 40.33 H new ATOM 272 N TYR A 20 16.228 0.990 9.398 1.00 0.13 N ATOM 273 CA TYR A 20 16.932 0.529 8.207 1.00 10.54 C ATOM 274 C TYR A 20 17.344 1.707 7.329 1.00 62.42 C ATOM 275 O TYR A 20 16.918 2.841 7.549 1.00 44.11 O ATOM 276 CB TYR A 20 16.051 -0.433 7.409 1.00 22.21 C ATOM 277 CG TYR A 20 15.458 -1.545 8.244 1.00 21.34 C ATOM 278 CD1 TYR A 20 16.260 -2.555 8.763 1.00 54.30 C ATOM 279 CD2 TYR A 20 14.096 -1.586 8.516 1.00 50.12 C ATOM 280 CE1 TYR A 20 15.722 -3.573 9.526 1.00 73.01 C ATOM 281 CE2 TYR A 20 13.550 -2.600 9.279 1.00 54.40 C ATOM 282 CZ TYR A 20 14.366 -3.591 9.781 1.00 4.03 C ATOM 283 OH TYR A 20 13.827 -4.603 10.542 1.00 10.10 O ATOM 0 H TYR A 20 15.328 0.537 9.558 1.00 0.13 H new ATOM 0 HA TYR A 20 17.833 0.005 8.527 1.00 10.54 H new ATOM 0 HB2 TYR A 20 15.243 0.130 6.942 1.00 22.21 H new ATOM 0 HB3 TYR A 20 16.641 -0.870 6.604 1.00 22.21 H new ATOM 0 HD1 TYR A 20 17.322 -2.543 8.566 1.00 54.30 H new ATOM 0 HD2 TYR A 20 13.453 -0.812 8.124 1.00 50.12 H new ATOM 0 HE1 TYR A 20 16.359 -4.351 9.921 1.00 73.01 H new ATOM 0 HE2 TYR A 20 12.489 -2.616 9.481 1.00 54.40 H new ATOM 0 HH TYR A 20 12.860 -4.468 10.628 1.00 10.10 H new ATOM 293 N THR A 21 18.177 1.428 6.330 1.00 13.42 N ATOM 294 CA THR A 21 18.648 2.462 5.418 1.00 41.34 C ATOM 295 C THR A 21 17.498 3.040 4.601 1.00 43.44 C ATOM 296 O THR A 21 17.531 4.204 4.202 1.00 73.21 O ATOM 297 CB THR A 21 19.722 1.917 4.457 1.00 32.12 C ATOM 298 OG1 THR A 21 20.325 2.995 3.733 1.00 13.12 O ATOM 299 CG2 THR A 21 19.118 0.919 3.481 1.00 71.21 C ATOM 0 H THR A 21 18.539 0.495 6.133 1.00 13.42 H new ATOM 0 HA THR A 21 19.086 3.249 6.032 1.00 41.34 H new ATOM 0 HB THR A 21 20.483 1.408 5.049 1.00 32.12 H new ATOM 0 HG1 THR A 21 21.007 2.640 3.126 1.00 13.12 H new ATOM 0 HG21 THR A 21 19.895 0.548 2.813 1.00 71.21 H new ATOM 0 HG22 THR A 21 18.686 0.085 4.034 1.00 71.21 H new ATOM 0 HG23 THR A 21 18.339 1.408 2.896 1.00 71.21 H new ATOM 307 N GLY A 22 16.481 2.220 4.355 1.00 63.30 N ATOM 308 CA GLY A 22 15.335 2.668 3.587 1.00 52.43 C ATOM 309 C GLY A 22 14.748 1.568 2.725 1.00 52.20 C ATOM 310 O GLY A 22 15.468 0.692 2.248 1.00 2.32 O ATOM 0 H GLY A 22 16.431 1.253 4.674 1.00 63.30 H new ATOM 0 HA2 GLY A 22 14.569 3.040 4.267 1.00 52.43 H new ATOM 0 HA3 GLY A 22 15.631 3.503 2.953 1.00 52.43 H new ATOM 314 N GLY A 23 13.434 1.612 2.526 1.00 72.24 N ATOM 315 CA GLY A 23 12.772 0.604 1.717 1.00 3.43 C ATOM 316 C GLY A 23 12.708 0.987 0.252 1.00 13.40 C ATOM 317 O GLY A 23 12.066 1.972 -0.111 1.00 43.31 O ATOM 0 H GLY A 23 12.816 2.327 2.910 1.00 72.24 H new ATOM 0 HA2 GLY A 23 13.301 -0.344 1.819 1.00 3.43 H new ATOM 0 HA3 GLY A 23 11.761 0.447 2.093 1.00 3.43 H new ATOM 321 N ASN A 24 13.376 0.208 -0.592 1.00 34.51 N ATOM 322 CA ASN A 24 13.393 0.472 -2.026 1.00 62.10 C ATOM 323 C ASN A 24 12.761 -0.681 -2.799 1.00 71.35 C ATOM 324 O ASN A 24 12.714 -1.814 -2.319 1.00 10.03 O ATOM 325 CB ASN A 24 14.828 0.697 -2.507 1.00 22.03 C ATOM 326 CG ASN A 24 15.700 1.336 -1.444 1.00 4.35 C ATOM 327 OD1 ASN A 24 15.210 2.417 -0.848 1.00 34.45 O flip ATOM 328 ND2 ASN A 24 16.802 0.864 -1.162 1.00 3.13 N flip ATOM 0 H ASN A 24 13.913 -0.611 -0.308 1.00 34.51 H new ATOM 0 HA ASN A 24 12.809 1.373 -2.211 1.00 62.10 H new ATOM 0 HB2 ASN A 24 15.263 -0.257 -2.804 1.00 22.03 H new ATOM 0 HB3 ASN A 24 14.816 1.332 -3.393 1.00 22.03 H new ATOM 0 HD21 ASN A 24 17.139 0.032 -1.645 1.00 3.13 H new ATOM 0 HD22 ASN A 24 17.378 1.306 -0.445 1.00 3.13 H new ATOM 335 N CYS A 25 12.276 -0.385 -4.001 1.00 21.23 N ATOM 336 CA CYS A 25 11.647 -1.396 -4.842 1.00 54.21 C ATOM 337 C CYS A 25 12.561 -1.786 -6.000 1.00 20.33 C ATOM 338 O CYS A 25 13.249 -0.941 -6.573 1.00 73.42 O ATOM 339 CB CYS A 25 10.312 -0.879 -5.384 1.00 22.42 C ATOM 340 SG CYS A 25 9.242 -0.118 -4.121 1.00 41.25 S ATOM 0 H CYS A 25 12.307 0.547 -4.414 1.00 21.23 H new ATOM 0 HA CYS A 25 11.466 -2.280 -4.231 1.00 54.21 H new ATOM 0 HB2 CYS A 25 10.509 -0.147 -6.167 1.00 22.42 H new ATOM 0 HB3 CYS A 25 9.776 -1.706 -5.849 1.00 22.42 H new ATOM 345 N ARG A 26 12.563 -3.072 -6.337 1.00 52.33 N ATOM 346 CA ARG A 26 13.393 -3.575 -7.425 1.00 52.33 C ATOM 347 C ARG A 26 12.681 -4.695 -8.179 1.00 4.23 C ATOM 348 O ARG A 26 11.512 -4.981 -7.926 1.00 71.33 O ATOM 349 CB ARG A 26 14.731 -4.080 -6.883 1.00 32.23 C ATOM 350 CG ARG A 26 15.507 -3.032 -6.103 1.00 10.42 C ATOM 351 CD ARG A 26 16.058 -1.950 -7.019 1.00 71.31 C ATOM 352 NE ARG A 26 17.488 -1.736 -6.815 1.00 11.24 N ATOM 353 CZ ARG A 26 18.152 -0.695 -7.303 1.00 42.55 C ATOM 354 NH1 ARG A 26 17.518 0.223 -8.021 1.00 65.42 N ATOM 355 NH2 ARG A 26 19.453 -0.569 -7.074 1.00 41.22 N ATOM 0 H ARG A 26 11.999 -3.784 -5.872 1.00 52.33 H new ATOM 0 HA ARG A 26 13.577 -2.754 -8.118 1.00 52.33 H new ATOM 0 HB2 ARG A 26 14.551 -4.941 -6.239 1.00 32.23 H new ATOM 0 HB3 ARG A 26 15.343 -4.428 -7.716 1.00 32.23 H new ATOM 0 HG2 ARG A 26 14.857 -2.580 -5.354 1.00 10.42 H new ATOM 0 HG3 ARG A 26 16.328 -3.509 -5.567 1.00 10.42 H new ATOM 0 HD2 ARG A 26 15.878 -2.228 -8.057 1.00 71.31 H new ATOM 0 HD3 ARG A 26 15.523 -1.017 -6.841 1.00 71.31 H new ATOM 0 HE ARG A 26 18.005 -2.424 -6.268 1.00 11.24 H new ATOM 0 HH11 ARG A 26 16.518 0.130 -8.199 1.00 65.42 H new ATOM 0 HH12 ARG A 26 18.031 1.022 -8.395 1.00 65.42 H new ATOM 0 HH21 ARG A 26 19.944 -1.272 -6.522 1.00 41.22 H new ATOM 0 HH22 ARG A 26 19.962 0.231 -7.450 1.00 41.22 H new ATOM 369 N GLY A 27 13.396 -5.325 -9.106 1.00 5.20 N ATOM 370 CA GLY A 27 12.817 -6.405 -9.882 1.00 62.52 C ATOM 371 C GLY A 27 13.086 -7.767 -9.272 1.00 10.42 C ATOM 372 O GLY A 27 13.227 -8.759 -9.986 1.00 71.42 O ATOM 0 H GLY A 27 14.366 -5.106 -9.333 1.00 5.20 H new ATOM 0 HA2 GLY A 27 11.741 -6.253 -9.964 1.00 62.52 H new ATOM 0 HA3 GLY A 27 13.220 -6.378 -10.894 1.00 62.52 H new ATOM 376 N LYS A 28 13.159 -7.815 -7.946 1.00 2.40 N ATOM 377 CA LYS A 28 13.413 -9.064 -7.238 1.00 5.41 C ATOM 378 C LYS A 28 12.363 -10.112 -7.589 1.00 53.05 C ATOM 379 O LYS A 28 12.675 -11.295 -7.725 1.00 73.45 O ATOM 380 CB LYS A 28 13.424 -8.824 -5.727 1.00 4.05 C ATOM 381 CG LYS A 28 12.244 -8.006 -5.232 1.00 20.02 C ATOM 382 CD LYS A 28 12.697 -6.708 -4.585 1.00 41.21 C ATOM 383 CE LYS A 28 13.572 -6.967 -3.368 1.00 62.04 C ATOM 384 NZ LYS A 28 12.934 -7.921 -2.419 1.00 41.51 N ATOM 0 H LYS A 28 13.046 -7.003 -7.340 1.00 2.40 H new ATOM 0 HA LYS A 28 14.389 -9.436 -7.548 1.00 5.41 H new ATOM 0 HB2 LYS A 28 13.429 -9.786 -5.215 1.00 4.05 H new ATOM 0 HB3 LYS A 28 14.348 -8.314 -5.455 1.00 4.05 H new ATOM 0 HG2 LYS A 28 11.578 -7.785 -6.066 1.00 20.02 H new ATOM 0 HG3 LYS A 28 11.671 -8.591 -4.513 1.00 20.02 H new ATOM 0 HD2 LYS A 28 13.249 -6.112 -5.311 1.00 41.21 H new ATOM 0 HD3 LYS A 28 11.825 -6.124 -4.290 1.00 41.21 H new ATOM 0 HE2 LYS A 28 14.534 -7.365 -3.691 1.00 62.04 H new ATOM 0 HE3 LYS A 28 13.771 -6.025 -2.857 1.00 62.04 H new ATOM 0 HZ1 LYS A 28 13.562 -8.071 -1.603 1.00 41.51 H new ATOM 0 HZ2 LYS A 28 12.028 -7.531 -2.091 1.00 41.51 H new ATOM 0 HZ3 LYS A 28 12.767 -8.828 -2.899 1.00 41.51 H new ATOM 398 N ILE A 29 11.118 -9.670 -7.736 1.00 44.24 N ATOM 399 CA ILE A 29 10.023 -10.570 -8.075 1.00 22.12 C ATOM 400 C ILE A 29 8.898 -9.825 -8.784 1.00 14.54 C ATOM 401 O ILE A 29 7.801 -9.677 -8.244 1.00 73.53 O ATOM 402 CB ILE A 29 9.456 -11.262 -6.821 1.00 73.35 C ATOM 403 CG1 ILE A 29 9.271 -10.248 -5.691 1.00 40.53 C ATOM 404 CG2 ILE A 29 10.372 -12.394 -6.380 1.00 44.54 C ATOM 405 CD1 ILE A 29 7.952 -10.387 -4.963 1.00 64.23 C ATOM 0 H ILE A 29 10.843 -8.694 -7.626 1.00 44.24 H new ATOM 0 HA ILE A 29 10.432 -11.327 -8.745 1.00 22.12 H new ATOM 0 HB ILE A 29 8.482 -11.684 -7.067 1.00 73.35 H new ATOM 0 HG12 ILE A 29 10.085 -10.361 -4.975 1.00 40.53 H new ATOM 0 HG13 ILE A 29 9.346 -9.241 -6.102 1.00 40.53 H new ATOM 0 HG21 ILE A 29 9.957 -12.873 -5.493 1.00 44.54 H new ATOM 0 HG22 ILE A 29 10.456 -13.127 -7.182 1.00 44.54 H new ATOM 0 HG23 ILE A 29 11.359 -11.994 -6.149 1.00 44.54 H new ATOM 0 HD11 ILE A 29 7.890 -9.636 -4.175 1.00 64.23 H new ATOM 0 HD12 ILE A 29 7.131 -10.244 -5.666 1.00 64.23 H new ATOM 0 HD13 ILE A 29 7.883 -11.381 -4.522 1.00 64.23 H new ATOM 417 N ARG A 30 9.176 -9.357 -9.996 1.00 65.31 N ATOM 418 CA ARG A 30 8.187 -8.627 -10.780 1.00 22.33 C ATOM 419 C ARG A 30 7.808 -7.318 -10.093 1.00 61.33 C ATOM 420 O ARG A 30 6.633 -7.060 -9.835 1.00 71.14 O ATOM 421 CB ARG A 30 6.938 -9.485 -10.991 1.00 24.23 C ATOM 422 CG ARG A 30 7.244 -10.905 -11.439 1.00 34.21 C ATOM 423 CD ARG A 30 6.419 -11.295 -12.656 1.00 10.42 C ATOM 424 NE ARG A 30 6.699 -12.660 -13.093 1.00 12.25 N ATOM 425 CZ ARG A 30 7.826 -13.023 -13.694 1.00 4.44 C ATOM 426 NH1 ARG A 30 8.775 -12.126 -13.928 1.00 32.22 N ATOM 427 NH2 ARG A 30 8.007 -14.285 -14.061 1.00 43.44 N ATOM 0 H ARG A 30 10.079 -9.470 -10.457 1.00 65.31 H new ATOM 0 HA ARG A 30 8.628 -8.395 -11.749 1.00 22.33 H new ATOM 0 HB2 ARG A 30 6.370 -9.521 -10.061 1.00 24.23 H new ATOM 0 HB3 ARG A 30 6.301 -9.007 -11.735 1.00 24.23 H new ATOM 0 HG2 ARG A 30 8.305 -10.993 -11.674 1.00 34.21 H new ATOM 0 HG3 ARG A 30 7.040 -11.597 -10.622 1.00 34.21 H new ATOM 0 HD2 ARG A 30 5.359 -11.200 -12.421 1.00 10.42 H new ATOM 0 HD3 ARG A 30 6.628 -10.603 -13.472 1.00 10.42 H new ATOM 0 HE ARG A 30 5.990 -13.374 -12.927 1.00 12.25 H new ATOM 0 HH11 ARG A 30 8.640 -11.155 -13.646 1.00 32.22 H new ATOM 0 HH12 ARG A 30 9.640 -12.407 -14.390 1.00 32.22 H new ATOM 0 HH21 ARG A 30 7.280 -14.978 -13.882 1.00 43.44 H new ATOM 0 HH22 ARG A 30 8.873 -14.563 -14.523 1.00 43.44 H new ATOM 441 N GLN A 31 8.812 -6.497 -9.800 1.00 74.53 N ATOM 442 CA GLN A 31 8.583 -5.216 -9.143 1.00 32.32 C ATOM 443 C GLN A 31 8.004 -5.417 -7.746 1.00 62.00 C ATOM 444 O GLN A 31 6.837 -5.778 -7.591 1.00 61.43 O ATOM 445 CB GLN A 31 7.639 -4.351 -9.979 1.00 74.24 C ATOM 446 CG GLN A 31 8.268 -3.054 -10.461 1.00 22.01 C ATOM 447 CD GLN A 31 8.576 -3.070 -11.945 1.00 71.53 C ATOM 448 OE1 GLN A 31 7.822 -2.528 -12.753 1.00 54.14 O ATOM 449 NE2 GLN A 31 9.689 -3.695 -12.313 1.00 12.35 N ATOM 0 H GLN A 31 9.791 -6.696 -10.007 1.00 74.53 H new ATOM 0 HA GLN A 31 9.543 -4.708 -9.050 1.00 32.32 H new ATOM 0 HB2 GLN A 31 7.303 -4.925 -10.843 1.00 74.24 H new ATOM 0 HB3 GLN A 31 6.754 -4.118 -9.387 1.00 74.24 H new ATOM 0 HG2 GLN A 31 7.595 -2.225 -10.243 1.00 22.01 H new ATOM 0 HG3 GLN A 31 9.188 -2.872 -9.905 1.00 22.01 H new ATOM 0 HE21 GLN A 31 10.285 -4.131 -11.610 1.00 12.35 H new ATOM 0 HE22 GLN A 31 9.947 -3.739 -13.299 1.00 12.35 H new ATOM 458 N THR A 32 8.828 -5.181 -6.730 1.00 2.42 N ATOM 459 CA THR A 32 8.399 -5.337 -5.346 1.00 2.23 C ATOM 460 C THR A 32 9.258 -4.499 -4.406 1.00 3.21 C ATOM 461 O THR A 32 10.441 -4.274 -4.664 1.00 41.21 O ATOM 462 CB THR A 32 8.460 -6.811 -4.902 1.00 1.54 C ATOM 463 OG1 THR A 32 7.722 -7.629 -5.816 1.00 41.31 O ATOM 464 CG2 THR A 32 7.898 -6.976 -3.498 1.00 21.33 C ATOM 0 H THR A 32 9.797 -4.881 -6.840 1.00 2.42 H new ATOM 0 HA THR A 32 7.366 -4.992 -5.294 1.00 2.23 H new ATOM 0 HB THR A 32 9.504 -7.124 -4.898 1.00 1.54 H new ATOM 0 HG1 THR A 32 6.840 -7.828 -5.438 1.00 41.31 H new ATOM 0 HG21 THR A 32 7.951 -8.025 -3.206 1.00 21.33 H new ATOM 0 HG22 THR A 32 8.480 -6.375 -2.800 1.00 21.33 H new ATOM 0 HG23 THR A 32 6.859 -6.647 -3.481 1.00 21.33 H new ATOM 472 N CYS A 33 8.657 -4.039 -3.314 1.00 32.01 N ATOM 473 CA CYS A 33 9.367 -3.225 -2.334 1.00 74.53 C ATOM 474 C CYS A 33 10.116 -4.105 -1.337 1.00 55.11 C ATOM 475 O CYS A 33 9.728 -5.246 -1.086 1.00 35.35 O ATOM 476 CB CYS A 33 8.388 -2.314 -1.592 1.00 54.31 C ATOM 477 SG CYS A 33 8.772 -0.539 -1.733 1.00 1.42 S ATOM 0 H CYS A 33 7.679 -4.216 -3.085 1.00 32.01 H new ATOM 0 HA CYS A 33 10.093 -2.610 -2.866 1.00 74.53 H new ATOM 0 HB2 CYS A 33 7.383 -2.489 -1.976 1.00 54.31 H new ATOM 0 HB3 CYS A 33 8.379 -2.590 -0.538 1.00 54.31 H new ATOM 482 N HIS A 34 11.191 -3.565 -0.772 1.00 31.43 N ATOM 483 CA HIS A 34 11.994 -4.300 0.199 1.00 62.21 C ATOM 484 C HIS A 34 12.836 -3.346 1.041 1.00 31.10 C ATOM 485 O HIS A 34 13.217 -2.268 0.583 1.00 72.40 O ATOM 486 CB HIS A 34 12.900 -5.305 -0.513 1.00 43.25 C ATOM 487 CG HIS A 34 13.364 -6.423 0.368 1.00 24.12 C ATOM 488 ND1 HIS A 34 14.663 -6.888 0.374 1.00 13.41 N ATOM 489 CD2 HIS A 34 12.695 -7.169 1.278 1.00 62.21 C ATOM 490 CE1 HIS A 34 14.772 -7.872 1.248 1.00 33.30 C ATOM 491 NE2 HIS A 34 13.592 -8.063 1.811 1.00 52.45 N ATOM 0 H HIS A 34 11.526 -2.622 -0.969 1.00 31.43 H new ATOM 0 HA HIS A 34 11.316 -4.839 0.861 1.00 62.21 H new ATOM 0 HB2 HIS A 34 12.365 -5.723 -1.365 1.00 43.25 H new ATOM 0 HB3 HIS A 34 13.770 -4.781 -0.909 1.00 43.25 H new ATOM 0 HD2 HIS A 34 11.650 -7.078 1.537 1.00 62.21 H new ATOM 0 HE1 HIS A 34 15.673 -8.427 1.466 1.00 33.30 H new ATOM 0 HE2 HIS A 34 13.381 -8.760 2.525 1.00 52.45 H new ATOM 499 N CYS A 35 13.122 -3.749 2.275 1.00 41.25 N ATOM 500 CA CYS A 35 13.917 -2.930 3.182 1.00 62.14 C ATOM 501 C CYS A 35 15.321 -3.506 3.345 1.00 10.10 C ATOM 502 O CYS A 35 15.487 -4.684 3.663 1.00 41.22 O ATOM 503 CB CYS A 35 13.232 -2.832 4.546 1.00 4.33 C ATOM 504 SG CYS A 35 11.792 -1.717 4.577 1.00 72.14 S ATOM 0 H CYS A 35 12.815 -4.638 2.669 1.00 41.25 H new ATOM 0 HA CYS A 35 14.001 -1.932 2.753 1.00 62.14 H new ATOM 0 HB2 CYS A 35 12.913 -3.828 4.853 1.00 4.33 H new ATOM 0 HB3 CYS A 35 13.959 -2.489 5.282 1.00 4.33 H new ATOM 509 N TYR A 36 16.327 -2.667 3.126 1.00 64.11 N ATOM 510 CA TYR A 36 17.717 -3.092 3.247 1.00 72.45 C ATOM 511 C TYR A 36 18.267 -2.769 4.632 1.00 20.44 C ATOM 512 O TYR A 36 19.373 -2.248 4.766 1.00 54.44 O ATOM 513 CB TYR A 36 18.574 -2.416 2.175 1.00 31.30 C ATOM 514 CG TYR A 36 18.095 -2.675 0.764 1.00 13.44 C ATOM 515 CD1 TYR A 36 17.014 -1.978 0.238 1.00 33.32 C ATOM 516 CD2 TYR A 36 18.724 -3.615 -0.043 1.00 0.44 C ATOM 517 CE1 TYR A 36 16.572 -2.212 -1.050 1.00 3.23 C ATOM 518 CE2 TYR A 36 18.290 -3.854 -1.332 1.00 43.43 C ATOM 519 CZ TYR A 36 17.214 -3.150 -1.831 1.00 72.11 C ATOM 520 OH TYR A 36 16.778 -3.384 -3.115 1.00 60.51 O ATOM 0 H TYR A 36 16.206 -1.689 2.864 1.00 64.11 H new ATOM 0 HA TYR A 36 17.754 -4.172 3.105 1.00 72.45 H new ATOM 0 HB2 TYR A 36 18.584 -1.341 2.355 1.00 31.30 H new ATOM 0 HB3 TYR A 36 19.602 -2.765 2.270 1.00 31.30 H new ATOM 0 HD1 TYR A 36 16.511 -1.241 0.846 1.00 33.32 H new ATOM 0 HD2 TYR A 36 19.567 -4.168 0.344 1.00 0.44 H new ATOM 0 HE1 TYR A 36 15.729 -1.664 -1.443 1.00 3.23 H new ATOM 0 HE2 TYR A 36 18.790 -4.588 -1.946 1.00 43.43 H new ATOM 0 HH TYR A 36 17.338 -4.073 -3.530 1.00 60.51 H new