USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=10 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+ 168:sc= -0.256 (180deg=-0.464) USER MOD Set 1.2: A 34 HIS : no HD1:sc= -0.863 X(o=-1.1,f=-1.3) USER MOD Set 1.3: A 36 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 11 CYS SG : rot -150:sc= -23.6! USER MOD Set 2.2: A 33 CYS SG : rot 167:sc= -35.5! USER MOD Single : A 7 ASN : amide:sc= -2.08 K(o=-2.1,f=-3.6) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.491 X(o=-0.49,f=-0.38) 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= 0.243 F(o=-0.59,f=0.24) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 32 THR OG1 : rot -100:sc= -1.22 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 4.075 4.056 -3.269 1.00 11.34 N ATOM 29 CA GLY A 3 5.288 4.473 -3.947 1.00 23.03 C ATOM 30 C GLY A 3 6.244 3.321 -4.185 1.00 23.12 C ATOM 31 O GLY A 3 6.376 2.430 -3.345 1.00 2.00 O ATOM 0 HA2 GLY A 3 5.028 4.929 -4.902 1.00 23.03 H new ATOM 0 HA3 GLY A 3 5.787 5.239 -3.354 1.00 23.03 H new ATOM 35 N CYS A 4 6.912 3.336 -5.333 1.00 44.33 N ATOM 36 CA CYS A 4 7.860 2.284 -5.682 1.00 13.35 C ATOM 37 C CYS A 4 8.475 2.539 -7.055 1.00 11.04 C ATOM 38 O CYS A 4 9.687 2.699 -7.199 1.00 40.04 O ATOM 39 CB CYS A 4 7.167 0.920 -5.666 1.00 4.01 C ATOM 40 SG CYS A 4 7.797 -0.219 -4.391 1.00 11.31 S ATOM 0 H CYS A 4 6.814 4.066 -6.039 1.00 44.33 H new ATOM 0 HA CYS A 4 8.659 2.288 -4.940 1.00 13.35 H new ATOM 0 HB2 CYS A 4 6.099 1.069 -5.509 1.00 4.01 H new ATOM 0 HB3 CYS A 4 7.284 0.454 -6.644 1.00 4.01 H new ATOM 45 N PRO A 5 7.620 2.578 -8.088 1.00 3.03 N ATOM 46 CA PRO A 5 8.056 2.814 -9.467 1.00 64.23 C ATOM 47 C PRO A 5 8.540 4.243 -9.686 1.00 54.42 C ATOM 48 O PRO A 5 9.571 4.470 -10.320 1.00 34.34 O ATOM 49 CB PRO A 5 6.794 2.544 -10.289 1.00 54.34 C ATOM 50 CG PRO A 5 5.667 2.802 -9.349 1.00 23.10 C ATOM 51 CD PRO A 5 6.162 2.396 -7.989 1.00 25.45 C ATOM 0 HA PRO A 5 8.902 2.183 -9.740 1.00 64.23 H new ATOM 0 HB2 PRO A 5 6.741 3.198 -11.159 1.00 54.34 H new ATOM 0 HB3 PRO A 5 6.774 1.519 -10.659 1.00 54.34 H new ATOM 0 HG2 PRO A 5 5.381 3.854 -9.362 1.00 23.10 H new ATOM 0 HG3 PRO A 5 4.784 2.228 -9.631 1.00 23.10 H new ATOM 0 HD2 PRO A 5 5.732 3.017 -7.203 1.00 25.45 H new ATOM 0 HD3 PRO A 5 5.901 1.363 -7.758 1.00 25.45 H new ATOM 59 N TRP A 6 7.789 5.204 -9.159 1.00 22.44 N ATOM 60 CA TRP A 6 8.142 6.612 -9.297 1.00 3.15 C ATOM 61 C TRP A 6 8.281 7.275 -7.930 1.00 71.25 C ATOM 62 O TRP A 6 9.135 8.138 -7.733 1.00 64.51 O ATOM 63 CB TRP A 6 7.088 7.344 -10.128 1.00 14.32 C ATOM 64 CG TRP A 6 5.749 6.670 -10.117 1.00 64.42 C ATOM 65 CD1 TRP A 6 5.260 5.805 -11.054 1.00 61.21 C ATOM 66 CD2 TRP A 6 4.729 6.806 -9.122 1.00 53.04 C ATOM 67 NE1 TRP A 6 3.997 5.395 -10.702 1.00 13.33 N ATOM 68 CE2 TRP A 6 3.648 5.995 -9.520 1.00 62.52 C ATOM 69 CE3 TRP A 6 4.623 7.533 -7.934 1.00 22.35 C ATOM 70 CZ2 TRP A 6 2.479 5.893 -8.771 1.00 70.42 C ATOM 71 CZ3 TRP A 6 3.462 7.431 -7.191 1.00 70.34 C ATOM 72 CH2 TRP A 6 2.403 6.615 -7.612 1.00 12.24 C ATOM 0 H TRP A 6 6.932 5.034 -8.632 1.00 22.44 H new ATOM 0 HA TRP A 6 9.103 6.672 -9.808 1.00 3.15 H new ATOM 0 HB2 TRP A 6 6.978 8.360 -9.749 1.00 14.32 H new ATOM 0 HB3 TRP A 6 7.438 7.424 -11.157 1.00 14.32 H new ATOM 0 HD1 TRP A 6 5.789 5.490 -11.941 1.00 61.21 H new ATOM 0 HE1 TRP A 6 3.414 4.749 -11.234 1.00 13.33 H new ATOM 0 HE3 TRP A 6 5.434 8.164 -7.602 1.00 22.35 H new ATOM 0 HZ2 TRP A 6 1.661 5.266 -9.094 1.00 70.42 H new ATOM 0 HZ3 TRP A 6 3.369 7.989 -6.271 1.00 70.34 H new ATOM 0 HH2 TRP A 6 1.509 6.555 -7.009 1.00 12.24 H new ATOM 83 N ASN A 7 7.435 6.866 -6.990 1.00 62.33 N ATOM 84 CA ASN A 7 7.464 7.421 -5.642 1.00 61.01 C ATOM 85 C ASN A 7 8.389 6.610 -4.740 1.00 1.25 C ATOM 86 O ASN A 7 7.932 5.820 -3.915 1.00 31.51 O ATOM 87 CB ASN A 7 6.054 7.451 -5.050 1.00 55.22 C ATOM 88 CG ASN A 7 5.422 8.827 -5.132 1.00 15.30 C ATOM 89 OD1 ASN A 7 5.854 9.676 -5.913 1.00 34.44 O ATOM 90 ND2 ASN A 7 4.393 9.055 -4.324 1.00 32.34 N ATOM 0 H ASN A 7 6.721 6.152 -7.137 1.00 62.33 H new ATOM 0 HA ASN A 7 7.847 8.440 -5.703 1.00 61.01 H new ATOM 0 HB2 ASN A 7 5.426 6.734 -5.578 1.00 55.22 H new ATOM 0 HB3 ASN A 7 6.094 7.134 -4.008 1.00 55.22 H new ATOM 0 HD21 ASN A 7 3.928 9.963 -4.335 1.00 32.34 H new ATOM 0 HD22 ASN A 7 4.068 8.323 -3.693 1.00 32.34 H new ATOM 97 N ALA A 8 9.692 6.813 -4.902 1.00 5.31 N ATOM 98 CA ALA A 8 10.682 6.104 -4.101 1.00 32.35 C ATOM 99 C ALA A 8 10.721 6.641 -2.674 1.00 54.20 C ATOM 100 O ALA A 8 11.054 5.917 -1.736 1.00 63.42 O ATOM 101 CB ALA A 8 12.057 6.210 -4.744 1.00 75.40 C ATOM 0 H ALA A 8 10.087 7.463 -5.581 1.00 5.31 H new ATOM 0 HA ALA A 8 10.393 5.054 -4.059 1.00 32.35 H new ATOM 0 HB1 ALA A 8 12.786 5.676 -4.135 1.00 75.40 H new ATOM 0 HB2 ALA A 8 12.027 5.771 -5.741 1.00 75.40 H new ATOM 0 HB3 ALA A 8 12.345 7.259 -4.817 1.00 75.40 H new ATOM 107 N TYR A 9 10.378 7.915 -2.517 1.00 43.14 N ATOM 108 CA TYR A 9 10.377 8.550 -1.205 1.00 41.40 C ATOM 109 C TYR A 9 9.418 7.839 -0.256 1.00 73.30 C ATOM 110 O TYR A 9 9.669 7.750 0.945 1.00 33.43 O ATOM 111 CB TYR A 9 9.989 10.025 -1.329 1.00 62.32 C ATOM 112 CG TYR A 9 10.928 10.961 -0.602 1.00 51.25 C ATOM 113 CD1 TYR A 9 12.247 11.109 -1.012 1.00 4.20 C ATOM 114 CD2 TYR A 9 10.496 11.697 0.494 1.00 52.11 C ATOM 115 CE1 TYR A 9 13.109 11.963 -0.351 1.00 0.03 C ATOM 116 CE2 TYR A 9 11.350 12.554 1.160 1.00 11.32 C ATOM 117 CZ TYR A 9 12.655 12.684 0.734 1.00 24.33 C ATOM 118 OH TYR A 9 13.510 13.536 1.396 1.00 33.53 O ATOM 0 H TYR A 9 10.097 8.528 -3.282 1.00 43.14 H new ATOM 0 HA TYR A 9 11.384 8.479 -0.795 1.00 41.40 H new ATOM 0 HB2 TYR A 9 9.962 10.298 -2.384 1.00 62.32 H new ATOM 0 HB3 TYR A 9 8.980 10.161 -0.939 1.00 62.32 H new ATOM 0 HD1 TYR A 9 12.605 10.547 -1.862 1.00 4.20 H new ATOM 0 HD2 TYR A 9 9.475 11.597 0.831 1.00 52.11 H new ATOM 0 HE1 TYR A 9 14.132 12.065 -0.682 1.00 0.03 H new ATOM 0 HE2 TYR A 9 10.998 13.119 2.010 1.00 11.32 H new ATOM 0 HH TYR A 9 13.034 13.968 2.135 1.00 33.53 H new ATOM 128 N GLU A 10 8.318 7.333 -0.806 1.00 0.20 N ATOM 129 CA GLU A 10 7.320 6.629 -0.009 1.00 4.21 C ATOM 130 C GLU A 10 7.882 5.316 0.529 1.00 14.12 C ATOM 131 O GLU A 10 7.948 5.106 1.741 1.00 53.12 O ATOM 132 CB GLU A 10 6.068 6.357 -0.844 1.00 75.10 C ATOM 133 CG GLU A 10 4.770 6.597 -0.091 1.00 51.50 C ATOM 134 CD GLU A 10 4.779 5.986 1.297 1.00 52.52 C ATOM 135 OE1 GLU A 10 5.215 4.824 1.431 1.00 10.32 O ATOM 136 OE2 GLU A 10 4.349 6.672 2.249 1.00 65.33 O ATOM 0 H GLU A 10 8.096 7.398 -1.799 1.00 0.20 H new ATOM 0 HA GLU A 10 7.053 7.263 0.836 1.00 4.21 H new ATOM 0 HB2 GLU A 10 6.087 6.992 -1.730 1.00 75.10 H new ATOM 0 HB3 GLU A 10 6.091 5.324 -1.192 1.00 75.10 H new ATOM 0 HG2 GLU A 10 4.594 7.670 -0.011 1.00 51.50 H new ATOM 0 HG3 GLU A 10 3.941 6.180 -0.662 1.00 51.50 H new ATOM 143 N CYS A 11 8.284 4.435 -0.380 1.00 63.11 N ATOM 144 CA CYS A 11 8.839 3.142 0.001 1.00 70.43 C ATOM 145 C CYS A 11 10.120 3.317 0.812 1.00 72.54 C ATOM 146 O CYS A 11 10.449 2.486 1.658 1.00 20.34 O ATOM 147 CB CYS A 11 9.122 2.298 -1.244 1.00 34.11 C ATOM 148 SG CYS A 11 8.980 0.502 -0.973 1.00 13.12 S ATOM 0 H CYS A 11 8.236 4.593 -1.387 1.00 63.11 H new ATOM 0 HA CYS A 11 8.105 2.628 0.621 1.00 70.43 H new ATOM 0 HB2 CYS A 11 8.430 2.591 -2.034 1.00 34.11 H new ATOM 0 HB3 CYS A 11 10.127 2.522 -1.601 1.00 34.11 H new ATOM 0 HG CYS A 11 9.783 -0.124 -1.781 1.00 13.12 H new ATOM 153 N ASP A 12 10.837 4.402 0.546 1.00 5.43 N ATOM 154 CA ASP A 12 12.081 4.688 1.252 1.00 65.13 C ATOM 155 C ASP A 12 11.803 5.159 2.676 1.00 51.13 C ATOM 156 O ASP A 12 12.234 4.532 3.643 1.00 22.41 O ATOM 157 CB ASP A 12 12.888 5.748 0.499 1.00 32.42 C ATOM 158 CG ASP A 12 14.051 6.277 1.315 1.00 50.24 C ATOM 159 OD1 ASP A 12 15.134 5.657 1.276 1.00 64.03 O ATOM 160 OD2 ASP A 12 13.878 7.312 1.991 1.00 42.50 O ATOM 0 H ASP A 12 10.579 5.098 -0.153 1.00 5.43 H new ATOM 0 HA ASP A 12 12.662 3.767 1.301 1.00 65.13 H new ATOM 0 HB2 ASP A 12 13.264 5.321 -0.431 1.00 32.42 H new ATOM 0 HB3 ASP A 12 12.232 6.575 0.228 1.00 32.42 H new ATOM 165 N ARG A 13 11.081 6.268 2.796 1.00 55.11 N ATOM 166 CA ARG A 13 10.747 6.825 4.101 1.00 34.44 C ATOM 167 C ARG A 13 10.012 5.798 4.958 1.00 30.23 C ATOM 168 O ARG A 13 10.018 5.880 6.187 1.00 2.50 O ATOM 169 CB ARG A 13 9.886 8.079 3.940 1.00 40.02 C ATOM 170 CG ARG A 13 8.417 7.781 3.686 1.00 43.55 C ATOM 171 CD ARG A 13 7.615 7.794 4.977 1.00 13.21 C ATOM 172 NE ARG A 13 6.827 9.016 5.120 1.00 61.30 N ATOM 173 CZ ARG A 13 6.022 9.255 6.149 1.00 30.22 C ATOM 174 NH1 ARG A 13 5.899 8.361 7.121 1.00 43.03 N ATOM 175 NH2 ARG A 13 5.338 10.390 6.208 1.00 10.31 N ATOM 0 H ARG A 13 10.716 6.799 2.005 1.00 55.11 H new ATOM 0 HA ARG A 13 11.677 7.093 4.602 1.00 34.44 H new ATOM 0 HB2 ARG A 13 9.974 8.688 4.840 1.00 40.02 H new ATOM 0 HB3 ARG A 13 10.276 8.673 3.113 1.00 40.02 H new ATOM 0 HG2 ARG A 13 8.009 8.519 2.995 1.00 43.55 H new ATOM 0 HG3 ARG A 13 8.320 6.807 3.206 1.00 43.55 H new ATOM 0 HD2 ARG A 13 6.951 6.930 5.000 1.00 13.21 H new ATOM 0 HD3 ARG A 13 8.292 7.698 5.826 1.00 13.21 H new ATOM 0 HE ARG A 13 6.899 9.724 4.390 1.00 61.30 H new ATOM 0 HH11 ARG A 13 6.423 7.487 7.080 1.00 43.03 H new ATOM 0 HH12 ARG A 13 5.280 8.547 7.910 1.00 43.03 H new ATOM 0 HH21 ARG A 13 5.430 11.080 5.463 1.00 10.31 H new ATOM 0 HH22 ARG A 13 4.720 10.573 6.999 1.00 10.31 H new ATOM 189 N HIS A 14 9.379 4.831 4.302 1.00 61.43 N ATOM 190 CA HIS A 14 8.640 3.787 5.003 1.00 13.33 C ATOM 191 C HIS A 14 9.543 3.049 5.987 1.00 53.30 C ATOM 192 O HIS A 14 9.151 2.779 7.123 1.00 71.23 O ATOM 193 CB HIS A 14 8.039 2.798 4.004 1.00 40.53 C ATOM 194 CG HIS A 14 7.283 1.678 4.650 1.00 44.32 C ATOM 195 ND1 HIS A 14 5.916 1.697 4.828 1.00 62.01 N ATOM 196 CD2 HIS A 14 7.712 0.500 5.160 1.00 73.00 C ATOM 197 CE1 HIS A 14 5.536 0.579 5.421 1.00 4.53 C ATOM 198 NE2 HIS A 14 6.607 -0.164 5.633 1.00 20.43 N ATOM 0 H HIS A 14 9.363 4.749 3.285 1.00 61.43 H new ATOM 0 HA HIS A 14 7.834 4.261 5.562 1.00 13.33 H new ATOM 0 HB2 HIS A 14 7.371 3.335 3.331 1.00 40.53 H new ATOM 0 HB3 HIS A 14 8.839 2.380 3.393 1.00 40.53 H new ATOM 0 HD2 HIS A 14 8.733 0.148 5.189 1.00 73.00 H new ATOM 0 HE1 HIS A 14 4.522 0.317 5.687 1.00 4.53 H new ATOM 0 HE2 HIS A 14 6.613 -1.083 6.076 1.00 20.43 H new ATOM 206 N CYS A 15 10.753 2.725 5.543 1.00 13.55 N ATOM 207 CA CYS A 15 11.711 2.018 6.383 1.00 24.33 C ATOM 208 C CYS A 15 12.584 3.000 7.159 1.00 11.04 C ATOM 209 O CYS A 15 12.985 2.730 8.292 1.00 42.54 O ATOM 210 CB CYS A 15 12.591 1.102 5.529 1.00 13.13 C ATOM 211 SG CYS A 15 11.662 -0.139 4.572 1.00 24.11 S ATOM 0 H CYS A 15 11.093 2.941 4.606 1.00 13.55 H new ATOM 0 HA CYS A 15 11.152 1.413 7.097 1.00 24.33 H new ATOM 0 HB2 CYS A 15 13.174 1.714 4.841 1.00 13.13 H new ATOM 0 HB3 CYS A 15 13.300 0.588 6.178 1.00 13.13 H new ATOM 216 N VAL A 16 12.874 4.141 6.542 1.00 13.00 N ATOM 217 CA VAL A 16 13.697 5.165 7.174 1.00 22.34 C ATOM 218 C VAL A 16 13.177 5.506 8.566 1.00 21.03 C ATOM 219 O VAL A 16 13.944 5.886 9.451 1.00 41.02 O ATOM 220 CB VAL A 16 13.745 6.450 6.327 1.00 75.33 C ATOM 221 CG1 VAL A 16 14.605 7.505 7.004 1.00 11.33 C ATOM 222 CG2 VAL A 16 14.261 6.146 4.928 1.00 1.34 C ATOM 0 H VAL A 16 12.551 4.379 5.604 1.00 13.00 H new ATOM 0 HA VAL A 16 14.704 4.755 7.255 1.00 22.34 H new ATOM 0 HB VAL A 16 12.733 6.844 6.239 1.00 75.33 H new ATOM 0 HG11 VAL A 16 14.627 8.406 6.390 1.00 11.33 H new ATOM 0 HG12 VAL A 16 14.187 7.742 7.982 1.00 11.33 H new ATOM 0 HG13 VAL A 16 15.619 7.124 7.126 1.00 11.33 H new ATOM 0 HG21 VAL A 16 14.289 7.065 4.343 1.00 1.34 H new ATOM 0 HG22 VAL A 16 15.265 5.727 4.994 1.00 1.34 H new ATOM 0 HG23 VAL A 16 13.599 5.428 4.444 1.00 1.34 H new ATOM 232 N SER A 17 11.868 5.367 8.753 1.00 5.35 N ATOM 233 CA SER A 17 11.244 5.664 10.037 1.00 3.15 C ATOM 234 C SER A 17 11.490 4.536 11.035 1.00 72.24 C ATOM 235 O SER A 17 11.665 4.774 12.230 1.00 53.32 O ATOM 236 CB SER A 17 9.741 5.884 9.859 1.00 72.01 C ATOM 237 OG SER A 17 9.079 5.924 11.111 1.00 10.12 O ATOM 0 H SER A 17 11.220 5.051 8.032 1.00 5.35 H new ATOM 0 HA SER A 17 11.694 6.576 10.429 1.00 3.15 H new ATOM 0 HB2 SER A 17 9.568 6.817 9.323 1.00 72.01 H new ATOM 0 HB3 SER A 17 9.323 5.083 9.249 1.00 72.01 H new ATOM 0 HG SER A 17 8.120 6.067 10.969 1.00 10.12 H new ATOM 243 N LYS A 18 11.501 3.305 10.534 1.00 24.14 N ATOM 244 CA LYS A 18 11.727 2.138 11.379 1.00 75.44 C ATOM 245 C LYS A 18 13.174 2.083 11.858 1.00 53.44 C ATOM 246 O LYS A 18 13.448 1.690 12.990 1.00 4.25 O ATOM 247 CB LYS A 18 11.383 0.857 10.615 1.00 35.42 C ATOM 248 CG LYS A 18 9.905 0.505 10.651 1.00 3.14 C ATOM 249 CD LYS A 18 9.191 0.966 9.392 1.00 65.24 C ATOM 250 CE LYS A 18 8.320 -0.137 8.810 1.00 45.04 C ATOM 251 NZ LYS A 18 6.942 -0.110 9.372 1.00 30.33 N ATOM 0 H LYS A 18 11.356 3.090 9.548 1.00 24.14 H new ATOM 0 HA LYS A 18 11.078 2.221 12.251 1.00 75.44 H new ATOM 0 HB2 LYS A 18 11.696 0.968 9.577 1.00 35.42 H new ATOM 0 HB3 LYS A 18 11.955 0.029 11.034 1.00 35.42 H new ATOM 0 HG2 LYS A 18 9.790 -0.573 10.762 1.00 3.14 H new ATOM 0 HG3 LYS A 18 9.441 0.966 11.523 1.00 3.14 H new ATOM 0 HD2 LYS A 18 8.575 1.836 9.620 1.00 65.24 H new ATOM 0 HD3 LYS A 18 9.925 1.281 8.650 1.00 65.24 H new ATOM 0 HE2 LYS A 18 8.272 -0.029 7.726 1.00 45.04 H new ATOM 0 HE3 LYS A 18 8.776 -1.106 9.014 1.00 45.04 H new ATOM 0 HZ1 LYS A 18 6.380 -0.877 8.950 1.00 30.33 H new ATOM 0 HZ2 LYS A 18 6.985 -0.239 10.403 1.00 30.33 H new ATOM 0 HZ3 LYS A 18 6.497 0.805 9.156 1.00 30.33 H new ATOM 265 N GLY A 19 14.096 2.483 10.987 1.00 60.50 N ATOM 266 CA GLY A 19 15.503 2.473 11.341 1.00 65.34 C ATOM 267 C GLY A 19 16.394 2.119 10.166 1.00 50.21 C ATOM 268 O GLY A 19 17.459 2.711 9.985 1.00 34.41 O ATOM 0 H GLY A 19 13.893 2.813 10.043 1.00 60.50 H new ATOM 0 HA2 GLY A 19 15.785 3.454 11.724 1.00 65.34 H new ATOM 0 HA3 GLY A 19 15.667 1.757 12.146 1.00 65.34 H new ATOM 272 N TYR A 20 15.959 1.152 9.366 1.00 24.45 N ATOM 273 CA TYR A 20 16.727 0.717 8.205 1.00 12.13 C ATOM 274 C TYR A 20 17.106 1.906 7.327 1.00 24.43 C ATOM 275 O TYR A 20 16.492 2.970 7.402 1.00 1.43 O ATOM 276 CB TYR A 20 15.926 -0.299 7.389 1.00 14.32 C ATOM 277 CG TYR A 20 15.364 -1.432 8.217 1.00 33.41 C ATOM 278 CD1 TYR A 20 16.164 -2.501 8.601 1.00 62.43 C ATOM 279 CD2 TYR A 20 14.032 -1.435 8.615 1.00 65.23 C ATOM 280 CE1 TYR A 20 15.655 -3.540 9.356 1.00 2.25 C ATOM 281 CE2 TYR A 20 13.515 -2.469 9.372 1.00 43.53 C ATOM 282 CZ TYR A 20 14.330 -3.519 9.740 1.00 44.51 C ATOM 283 OH TYR A 20 13.819 -4.550 10.493 1.00 74.53 O ATOM 0 H TYR A 20 15.079 0.654 9.500 1.00 24.45 H new ATOM 0 HA TYR A 20 17.642 0.245 8.562 1.00 12.13 H new ATOM 0 HB2 TYR A 20 15.106 0.215 6.888 1.00 14.32 H new ATOM 0 HB3 TYR A 20 16.566 -0.712 6.610 1.00 14.32 H new ATOM 0 HD1 TYR A 20 17.202 -2.520 8.304 1.00 62.43 H new ATOM 0 HD2 TYR A 20 13.390 -0.615 8.328 1.00 65.23 H new ATOM 0 HE1 TYR A 20 16.291 -4.364 9.644 1.00 2.25 H new ATOM 0 HE2 TYR A 20 12.478 -2.455 9.674 1.00 43.53 H new ATOM 0 HH TYR A 20 12.872 -4.381 10.679 1.00 74.53 H new ATOM 293 N THR A 21 18.124 1.716 6.493 1.00 21.22 N ATOM 294 CA THR A 21 18.588 2.770 5.600 1.00 15.45 C ATOM 295 C THR A 21 17.444 3.315 4.752 1.00 30.40 C ATOM 296 O THR A 21 17.437 4.488 4.381 1.00 32.42 O ATOM 297 CB THR A 21 19.707 2.267 4.670 1.00 4.13 C ATOM 298 OG1 THR A 21 20.291 3.369 3.966 1.00 60.33 O ATOM 299 CG2 THR A 21 19.168 1.250 3.675 1.00 4.53 C ATOM 0 H THR A 21 18.643 0.841 6.418 1.00 21.22 H new ATOM 0 HA THR A 21 18.982 3.567 6.230 1.00 15.45 H new ATOM 0 HB THR A 21 20.468 1.783 5.282 1.00 4.13 H new ATOM 0 HG1 THR A 21 21.003 3.041 3.378 1.00 60.33 H new ATOM 0 HG21 THR A 21 19.977 0.909 3.029 1.00 4.53 H new ATOM 0 HG22 THR A 21 18.751 0.399 4.214 1.00 4.53 H new ATOM 0 HG23 THR A 21 18.389 1.712 3.068 1.00 4.53 H new ATOM 307 N GLY A 22 16.477 2.454 4.448 1.00 31.01 N ATOM 308 CA GLY A 22 15.341 2.868 3.646 1.00 72.14 C ATOM 309 C GLY A 22 14.829 1.758 2.749 1.00 20.22 C ATOM 310 O GLY A 22 15.584 0.868 2.358 1.00 13.33 O ATOM 0 H GLY A 22 16.460 1.478 4.743 1.00 31.01 H new ATOM 0 HA2 GLY A 22 14.537 3.199 4.304 1.00 72.14 H new ATOM 0 HA3 GLY A 22 15.625 3.724 3.034 1.00 72.14 H new ATOM 314 N GLY A 23 13.541 1.808 2.424 1.00 52.45 N ATOM 315 CA GLY A 23 12.951 0.793 1.572 1.00 74.44 C ATOM 316 C GLY A 23 12.998 1.168 0.104 1.00 71.13 C ATOM 317 O GLY A 23 12.394 2.156 -0.311 1.00 14.03 O ATOM 0 H GLY A 23 12.896 2.534 2.736 1.00 52.45 H new ATOM 0 HA2 GLY A 23 13.476 -0.151 1.720 1.00 74.44 H new ATOM 0 HA3 GLY A 23 11.915 0.631 1.869 1.00 74.44 H new ATOM 321 N ASN A 24 13.720 0.378 -0.685 1.00 33.15 N ATOM 322 CA ASN A 24 13.846 0.634 -2.115 1.00 14.13 C ATOM 323 C ASN A 24 13.282 -0.528 -2.927 1.00 65.02 C ATOM 324 O ASN A 24 13.473 -1.694 -2.579 1.00 0.44 O ATOM 325 CB ASN A 24 15.312 0.867 -2.485 1.00 73.12 C ATOM 326 CG ASN A 24 16.082 1.571 -1.384 1.00 75.43 C ATOM 327 OD1 ASN A 24 15.503 2.639 -0.848 1.00 0.33 O flip ATOM 328 ND2 ASN A 24 17.183 1.158 -1.021 1.00 20.21 N flip ATOM 0 H ASN A 24 14.227 -0.445 -0.358 1.00 33.15 H new ATOM 0 HA ASN A 24 13.272 1.530 -2.351 1.00 14.13 H new ATOM 0 HB2 ASN A 24 15.786 -0.091 -2.701 1.00 73.12 H new ATOM 0 HB3 ASN A 24 15.364 1.461 -3.397 1.00 73.12 H new ATOM 0 HD21 ASN A 24 17.589 0.333 -1.462 1.00 20.21 H new ATOM 0 HD22 ASN A 24 17.690 1.641 -0.279 1.00 20.21 H new ATOM 335 N CYS A 25 12.588 -0.202 -4.013 1.00 25.54 N ATOM 336 CA CYS A 25 11.997 -1.218 -4.876 1.00 2.42 C ATOM 337 C CYS A 25 12.878 -1.476 -6.095 1.00 4.34 C ATOM 338 O CYS A 25 13.723 -0.653 -6.448 1.00 40.31 O ATOM 339 CB CYS A 25 10.600 -0.784 -5.325 1.00 64.32 C ATOM 340 SG CYS A 25 9.541 -0.173 -3.975 1.00 20.40 S ATOM 0 H CYS A 25 12.421 0.758 -4.316 1.00 25.54 H new ATOM 0 HA CYS A 25 11.918 -2.143 -4.305 1.00 2.42 H new ATOM 0 HB2 CYS A 25 10.699 -0.002 -6.077 1.00 64.32 H new ATOM 0 HB3 CYS A 25 10.106 -1.628 -5.806 1.00 64.32 H new ATOM 345 N ARG A 26 12.675 -2.624 -6.733 1.00 11.45 N ATOM 346 CA ARG A 26 13.451 -2.991 -7.911 1.00 10.12 C ATOM 347 C ARG A 26 12.774 -4.124 -8.676 1.00 62.31 C ATOM 348 O ARG A 26 11.661 -4.532 -8.346 1.00 43.12 O ATOM 349 CB ARG A 26 14.866 -3.408 -7.506 1.00 60.21 C ATOM 350 CG ARG A 26 14.901 -4.453 -6.403 1.00 13.03 C ATOM 351 CD ARG A 26 16.101 -5.375 -6.546 1.00 64.12 C ATOM 352 NE ARG A 26 16.099 -6.082 -7.824 1.00 40.11 N ATOM 353 CZ ARG A 26 17.055 -6.924 -8.200 1.00 44.42 C ATOM 354 NH1 ARG A 26 18.085 -7.163 -7.400 1.00 2.51 N ATOM 355 NH2 ARG A 26 16.983 -7.529 -9.379 1.00 15.22 N ATOM 0 H ARG A 26 11.980 -3.316 -6.454 1.00 11.45 H new ATOM 0 HA ARG A 26 13.509 -2.120 -8.563 1.00 10.12 H new ATOM 0 HB2 ARG A 26 15.385 -3.798 -8.381 1.00 60.21 H new ATOM 0 HB3 ARG A 26 15.415 -2.526 -7.177 1.00 60.21 H new ATOM 0 HG2 ARG A 26 14.935 -3.958 -5.432 1.00 13.03 H new ATOM 0 HG3 ARG A 26 13.984 -5.041 -6.429 1.00 13.03 H new ATOM 0 HD2 ARG A 26 17.018 -4.793 -6.455 1.00 64.12 H new ATOM 0 HD3 ARG A 26 16.101 -6.099 -5.731 1.00 64.12 H new ATOM 0 HE ARG A 26 15.321 -5.920 -8.463 1.00 40.11 H new ATOM 0 HH11 ARG A 26 18.145 -6.700 -6.493 1.00 2.51 H new ATOM 0 HH12 ARG A 26 18.818 -7.810 -7.691 1.00 2.51 H new ATOM 0 HH21 ARG A 26 16.193 -7.348 -9.998 1.00 15.22 H new ATOM 0 HH22 ARG A 26 17.718 -8.175 -9.666 1.00 15.22 H new ATOM 369 N GLY A 27 13.455 -4.629 -9.701 1.00 13.11 N ATOM 370 CA GLY A 27 12.904 -5.710 -10.497 1.00 55.43 C ATOM 371 C GLY A 27 13.308 -7.076 -9.980 1.00 11.32 C ATOM 372 O GLY A 27 13.413 -8.033 -10.747 1.00 52.11 O ATOM 0 H GLY A 27 14.378 -4.309 -9.994 1.00 13.11 H new ATOM 0 HA2 GLY A 27 11.817 -5.635 -10.503 1.00 55.43 H new ATOM 0 HA3 GLY A 27 13.237 -5.603 -11.529 1.00 55.43 H new ATOM 376 N LYS A 28 13.537 -7.168 -8.674 1.00 45.14 N ATOM 377 CA LYS A 28 13.933 -8.426 -8.054 1.00 24.54 C ATOM 378 C LYS A 28 12.972 -9.548 -8.436 1.00 2.42 C ATOM 379 O LYS A 28 13.396 -10.659 -8.756 1.00 50.51 O ATOM 380 CB LYS A 28 13.979 -8.276 -6.531 1.00 72.04 C ATOM 381 CG LYS A 28 12.682 -7.758 -5.932 1.00 65.44 C ATOM 382 CD LYS A 28 12.943 -6.782 -4.798 1.00 22.24 C ATOM 383 CE LYS A 28 12.386 -7.298 -3.480 1.00 23.15 C ATOM 384 NZ LYS A 28 13.420 -8.017 -2.684 1.00 53.01 N ATOM 0 H LYS A 28 13.455 -6.386 -8.025 1.00 45.14 H new ATOM 0 HA LYS A 28 14.928 -8.684 -8.418 1.00 24.54 H new ATOM 0 HB2 LYS A 28 14.215 -9.243 -6.086 1.00 72.04 H new ATOM 0 HB3 LYS A 28 14.789 -7.597 -6.265 1.00 72.04 H new ATOM 0 HG2 LYS A 28 12.093 -7.268 -6.707 1.00 65.44 H new ATOM 0 HG3 LYS A 28 12.090 -8.596 -5.563 1.00 65.44 H new ATOM 0 HD2 LYS A 28 14.016 -6.614 -4.700 1.00 22.24 H new ATOM 0 HD3 LYS A 28 12.490 -5.819 -5.034 1.00 22.24 H new ATOM 0 HE2 LYS A 28 11.996 -6.462 -2.899 1.00 23.15 H new ATOM 0 HE3 LYS A 28 11.549 -7.968 -3.677 1.00 23.15 H new ATOM 0 HZ1 LYS A 28 13.067 -8.174 -1.718 1.00 53.01 H new ATOM 0 HZ2 LYS A 28 13.627 -8.933 -3.131 1.00 53.01 H new ATOM 0 HZ3 LYS A 28 14.289 -7.446 -2.647 1.00 53.01 H new ATOM 398 N ILE A 29 11.678 -9.249 -8.401 1.00 41.31 N ATOM 399 CA ILE A 29 10.658 -10.231 -8.746 1.00 62.15 C ATOM 400 C ILE A 29 9.393 -9.553 -9.262 1.00 4.43 C ATOM 401 O ILE A 29 8.360 -9.553 -8.593 1.00 31.43 O ATOM 402 CB ILE A 29 10.297 -11.116 -7.539 1.00 10.02 C ATOM 403 CG1 ILE A 29 10.063 -10.252 -6.298 1.00 33.11 C ATOM 404 CG2 ILE A 29 11.397 -12.135 -7.281 1.00 74.34 C ATOM 405 CD1 ILE A 29 8.763 -10.557 -5.586 1.00 3.10 C ATOM 0 H ILE A 29 11.311 -8.335 -8.137 1.00 41.31 H new ATOM 0 HA ILE A 29 11.078 -10.858 -9.533 1.00 62.15 H new ATOM 0 HB ILE A 29 9.376 -11.654 -7.764 1.00 10.02 H new ATOM 0 HG12 ILE A 29 10.891 -10.396 -5.604 1.00 33.11 H new ATOM 0 HG13 ILE A 29 10.071 -9.202 -6.590 1.00 33.11 H new ATOM 0 HG21 ILE A 29 11.127 -12.753 -6.425 1.00 74.34 H new ATOM 0 HG22 ILE A 29 11.521 -12.767 -8.160 1.00 74.34 H new ATOM 0 HG23 ILE A 29 12.333 -11.616 -7.073 1.00 74.34 H new ATOM 0 HD11 ILE A 29 8.663 -9.907 -4.716 1.00 3.10 H new ATOM 0 HD12 ILE A 29 7.928 -10.385 -6.265 1.00 3.10 H new ATOM 0 HD13 ILE A 29 8.760 -11.598 -5.263 1.00 3.10 H new ATOM 417 N ARG A 30 9.482 -8.976 -10.456 1.00 4.23 N ATOM 418 CA ARG A 30 8.345 -8.294 -11.061 1.00 70.05 C ATOM 419 C ARG A 30 7.938 -7.077 -10.236 1.00 11.00 C ATOM 420 O ARG A 30 6.784 -6.952 -9.826 1.00 4.41 O ATOM 421 CB ARG A 30 7.160 -9.253 -11.195 1.00 3.35 C ATOM 422 CG ARG A 30 7.536 -10.609 -11.768 1.00 21.43 C ATOM 423 CD ARG A 30 6.310 -11.484 -11.978 1.00 62.21 C ATOM 424 NE ARG A 30 6.269 -12.603 -11.040 1.00 55.12 N ATOM 425 CZ ARG A 30 7.092 -13.644 -11.101 1.00 10.54 C ATOM 426 NH1 ARG A 30 8.016 -13.708 -12.049 1.00 4.52 N ATOM 427 NH2 ARG A 30 6.992 -14.623 -10.211 1.00 11.33 N ATOM 0 H ARG A 30 10.330 -8.967 -11.023 1.00 4.23 H new ATOM 0 HA ARG A 30 8.643 -7.955 -12.053 1.00 70.05 H new ATOM 0 HB2 ARG A 30 6.706 -9.396 -10.214 1.00 3.35 H new ATOM 0 HB3 ARG A 30 6.404 -8.796 -11.833 1.00 3.35 H new ATOM 0 HG2 ARG A 30 8.054 -10.473 -12.717 1.00 21.43 H new ATOM 0 HG3 ARG A 30 8.231 -11.110 -11.094 1.00 21.43 H new ATOM 0 HD2 ARG A 30 5.410 -10.881 -11.862 1.00 62.21 H new ATOM 0 HD3 ARG A 30 6.308 -11.866 -12.999 1.00 62.21 H new ATOM 0 HE ARG A 30 5.570 -12.584 -10.297 1.00 55.12 H new ATOM 0 HH11 ARG A 30 8.097 -12.957 -12.734 1.00 4.52 H new ATOM 0 HH12 ARG A 30 8.647 -14.509 -12.093 1.00 4.52 H new ATOM 0 HH21 ARG A 30 6.283 -14.577 -9.479 1.00 11.33 H new ATOM 0 HH22 ARG A 30 7.624 -15.422 -10.259 1.00 11.33 H new ATOM 441 N GLN A 31 8.893 -6.184 -9.996 1.00 62.45 N ATOM 442 CA GLN A 31 8.634 -4.979 -9.219 1.00 13.51 C ATOM 443 C GLN A 31 8.250 -5.328 -7.785 1.00 14.41 C ATOM 444 O GLN A 31 7.149 -5.816 -7.526 1.00 61.34 O ATOM 445 CB GLN A 31 7.522 -4.155 -9.871 1.00 72.13 C ATOM 446 CG GLN A 31 7.703 -3.966 -11.369 1.00 22.43 C ATOM 447 CD GLN A 31 7.099 -2.670 -11.871 1.00 4.41 C ATOM 448 OE1 GLN A 31 6.002 -2.284 -11.466 1.00 24.25 O ATOM 449 NE2 GLN A 31 7.814 -1.988 -12.758 1.00 63.14 N ATOM 0 H GLN A 31 9.853 -6.273 -10.329 1.00 62.45 H new ATOM 0 HA GLN A 31 9.549 -4.388 -9.197 1.00 13.51 H new ATOM 0 HB2 GLN A 31 6.565 -4.643 -9.688 1.00 72.13 H new ATOM 0 HB3 GLN A 31 7.478 -3.177 -9.392 1.00 72.13 H new ATOM 0 HG2 GLN A 31 8.766 -3.983 -11.608 1.00 22.43 H new ATOM 0 HG3 GLN A 31 7.245 -4.804 -11.895 1.00 22.43 H new ATOM 0 HE21 GLN A 31 8.719 -2.344 -13.066 1.00 63.14 H new ATOM 0 HE22 GLN A 31 7.459 -1.108 -13.131 1.00 63.14 H new ATOM 458 N THR A 32 9.164 -5.074 -6.854 1.00 22.11 N ATOM 459 CA THR A 32 8.922 -5.363 -5.446 1.00 42.10 C ATOM 460 C THR A 32 9.777 -4.476 -4.548 1.00 63.20 C ATOM 461 O THR A 32 10.889 -4.093 -4.914 1.00 13.42 O ATOM 462 CB THR A 32 9.213 -6.839 -5.117 1.00 70.43 C ATOM 463 OG1 THR A 32 8.447 -7.692 -5.975 1.00 62.35 O ATOM 464 CG2 THR A 32 8.883 -7.145 -3.664 1.00 70.41 C ATOM 0 H THR A 32 10.079 -4.668 -7.050 1.00 22.11 H new ATOM 0 HA THR A 32 7.868 -5.158 -5.258 1.00 42.10 H new ATOM 0 HB THR A 32 10.276 -7.022 -5.278 1.00 70.43 H new ATOM 0 HG1 THR A 32 7.657 -8.016 -5.494 1.00 62.35 H new ATOM 0 HG21 THR A 32 9.097 -8.193 -3.455 1.00 70.41 H new ATOM 0 HG22 THR A 32 9.489 -6.515 -3.013 1.00 70.41 H new ATOM 0 HG23 THR A 32 7.827 -6.947 -3.481 1.00 70.41 H new ATOM 472 N CYS A 33 9.253 -4.154 -3.370 1.00 52.14 N ATOM 473 CA CYS A 33 9.968 -3.312 -2.419 1.00 30.32 C ATOM 474 C CYS A 33 10.929 -4.143 -1.573 1.00 13.12 C ATOM 475 O CYS A 33 10.693 -5.326 -1.327 1.00 72.44 O ATOM 476 CB CYS A 33 8.979 -2.577 -1.513 1.00 13.52 C ATOM 477 SG CYS A 33 9.255 -0.779 -1.416 1.00 12.52 S ATOM 0 H CYS A 33 8.335 -4.464 -3.051 1.00 52.14 H new ATOM 0 HA CYS A 33 10.547 -2.580 -2.983 1.00 30.32 H new ATOM 0 HB2 CYS A 33 7.967 -2.760 -1.874 1.00 13.52 H new ATOM 0 HB3 CYS A 33 9.040 -2.998 -0.509 1.00 13.52 H new ATOM 0 HG CYS A 33 8.227 -0.212 -0.859 1.00 12.52 H new ATOM 482 N HIS A 34 12.013 -3.514 -1.129 1.00 73.31 N ATOM 483 CA HIS A 34 13.009 -4.195 -0.310 1.00 2.44 C ATOM 484 C HIS A 34 13.736 -3.204 0.595 1.00 22.33 C ATOM 485 O HIS A 34 14.252 -2.187 0.132 1.00 42.13 O ATOM 486 CB HIS A 34 14.016 -4.927 -1.197 1.00 4.21 C ATOM 487 CG HIS A 34 15.072 -5.658 -0.427 1.00 24.22 C ATOM 488 ND1 HIS A 34 14.895 -6.090 0.871 1.00 75.24 N ATOM 489 CD2 HIS A 34 16.324 -6.035 -0.779 1.00 11.11 C ATOM 490 CE1 HIS A 34 15.991 -6.699 1.284 1.00 65.43 C ATOM 491 NE2 HIS A 34 16.874 -6.680 0.301 1.00 1.23 N ATOM 0 H HIS A 34 12.224 -2.535 -1.323 1.00 73.31 H new ATOM 0 HA HIS A 34 12.493 -4.923 0.317 1.00 2.44 H new ATOM 0 HB2 HIS A 34 13.482 -5.637 -1.829 1.00 4.21 H new ATOM 0 HB3 HIS A 34 14.495 -4.206 -1.860 1.00 4.21 H new ATOM 0 HD2 HIS A 34 16.801 -5.861 -1.732 1.00 11.11 H new ATOM 0 HE1 HIS A 34 16.141 -7.138 2.259 1.00 65.43 H new ATOM 0 HE2 HIS A 34 17.812 -7.080 0.339 1.00 1.23 H new ATOM 499 N CYS A 35 13.773 -3.508 1.888 1.00 35.43 N ATOM 500 CA CYS A 35 14.435 -2.645 2.859 1.00 33.40 C ATOM 501 C CYS A 35 15.821 -3.180 3.205 1.00 23.14 C ATOM 502 O CYS A 35 15.997 -4.376 3.438 1.00 34.41 O ATOM 503 CB CYS A 35 13.589 -2.528 4.129 1.00 63.32 C ATOM 504 SG CYS A 35 12.091 -1.510 3.934 1.00 65.04 S ATOM 0 H CYS A 35 13.352 -4.346 2.288 1.00 35.43 H new ATOM 0 HA CYS A 35 14.547 -1.657 2.413 1.00 33.40 H new ATOM 0 HB2 CYS A 35 13.297 -3.527 4.451 1.00 63.32 H new ATOM 0 HB3 CYS A 35 14.203 -2.104 4.924 1.00 63.32 H new ATOM 509 N TYR A 36 16.803 -2.286 3.238 1.00 52.31 N ATOM 510 CA TYR A 36 18.174 -2.667 3.554 1.00 62.03 C ATOM 511 C TYR A 36 18.594 -2.115 4.913 1.00 70.23 C ATOM 512 O TYR A 36 19.783 -2.009 5.210 1.00 54.21 O ATOM 513 CB TYR A 36 19.128 -2.163 2.469 1.00 23.34 C ATOM 514 CG TYR A 36 18.677 -2.494 1.065 1.00 64.13 C ATOM 515 CD1 TYR A 36 17.757 -1.691 0.403 1.00 75.24 C ATOM 516 CD2 TYR A 36 19.171 -3.610 0.400 1.00 40.42 C ATOM 517 CE1 TYR A 36 17.341 -1.990 -0.881 1.00 10.34 C ATOM 518 CE2 TYR A 36 18.762 -3.915 -0.884 1.00 23.01 C ATOM 519 CZ TYR A 36 17.847 -3.102 -1.520 1.00 20.32 C ATOM 520 OH TYR A 36 17.436 -3.404 -2.798 1.00 43.10 O ATOM 0 H TYR A 36 16.675 -1.292 3.050 1.00 52.31 H new ATOM 0 HA TYR A 36 18.222 -3.755 3.594 1.00 62.03 H new ATOM 0 HB2 TYR A 36 19.233 -1.082 2.563 1.00 23.34 H new ATOM 0 HB3 TYR A 36 20.115 -2.594 2.636 1.00 23.34 H new ATOM 0 HD1 TYR A 36 17.360 -0.818 0.900 1.00 75.24 H new ATOM 0 HD2 TYR A 36 19.887 -4.250 0.895 1.00 40.42 H new ATOM 0 HE1 TYR A 36 16.624 -1.356 -1.381 1.00 10.34 H new ATOM 0 HE2 TYR A 36 19.157 -4.785 -1.387 1.00 23.01 H new ATOM 0 HH TYR A 36 17.888 -4.218 -3.103 1.00 43.10 H new