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 24 ASN : amide:sc= -0.991 K(o=-0.99,f=0.13!) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 4 CYS SG : rot -78:sc= -20.7! USER MOD Set 2.2: A 25 CYS SG : rot -168:sc= -16.7! USER MOD Single : A 7 ASN : amide:sc= -1.66 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= -0.779 X(o=-0.78,f=-0.51) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -150:sc= -0.0919 (180deg=-0.685) 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 28 LYS NZ :NH3+ 135:sc= -1.3 (180deg=-3.7!) USER MOD Single : A 31 GLN : amide:sc=-0.00201 X(o=-0.002,f=0) USER MOD Single : A 32 THR OG1 : rot -100:sc= -1.09 USER MOD Single : A 34 HIS : no HD1:sc= -0.0255 X(o=-0.025,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 4.015 2.921 -5.279 1.00 44.41 N ATOM 29 CA GLY A 3 5.143 3.834 -5.301 1.00 5.15 C ATOM 30 C GLY A 3 6.466 3.117 -5.491 1.00 14.41 C ATOM 31 O GLY A 3 6.674 2.030 -4.952 1.00 3.24 O ATOM 0 HA2 GLY A 3 5.006 4.557 -6.106 1.00 5.15 H new ATOM 0 HA3 GLY A 3 5.169 4.397 -4.368 1.00 5.15 H new ATOM 35 N CYS A 4 7.361 3.726 -6.261 1.00 61.12 N ATOM 36 CA CYS A 4 8.669 3.139 -6.524 1.00 24.10 C ATOM 37 C CYS A 4 9.487 4.027 -7.457 1.00 53.44 C ATOM 38 O CYS A 4 10.565 4.510 -7.110 1.00 33.13 O ATOM 39 CB CYS A 4 8.513 1.745 -7.136 1.00 12.41 C ATOM 40 SG CYS A 4 9.209 0.404 -6.119 1.00 12.15 S ATOM 0 H CYS A 4 7.204 4.626 -6.714 1.00 61.12 H new ATOM 0 HA CYS A 4 9.198 3.055 -5.575 1.00 24.10 H new ATOM 0 HB2 CYS A 4 7.454 1.549 -7.301 1.00 12.41 H new ATOM 0 HB3 CYS A 4 8.995 1.733 -8.113 1.00 12.41 H new ATOM 0 HG CYS A 4 10.500 0.374 -6.265 1.00 12.15 H new ATOM 45 N PRO A 5 8.963 4.250 -8.672 1.00 34.51 N ATOM 46 CA PRO A 5 9.626 5.081 -9.680 1.00 41.33 C ATOM 47 C PRO A 5 9.628 6.559 -9.303 1.00 60.20 C ATOM 48 O PRO A 5 10.650 7.236 -9.414 1.00 22.21 O ATOM 49 CB PRO A 5 8.785 4.852 -10.939 1.00 22.24 C ATOM 50 CG PRO A 5 7.440 4.465 -10.430 1.00 14.14 C ATOM 51 CD PRO A 5 7.682 3.706 -9.154 1.00 53.31 C ATOM 0 HA PRO A 5 10.677 4.816 -9.799 1.00 41.33 H new ATOM 0 HB2 PRO A 5 8.733 5.753 -11.550 1.00 22.24 H new ATOM 0 HB3 PRO A 5 9.213 4.068 -11.564 1.00 22.24 H new ATOM 0 HG2 PRO A 5 6.823 5.345 -10.249 1.00 14.14 H new ATOM 0 HG3 PRO A 5 6.911 3.848 -11.156 1.00 14.14 H new ATOM 0 HD2 PRO A 5 6.880 3.866 -8.433 1.00 53.31 H new ATOM 0 HD3 PRO A 5 7.742 2.632 -9.330 1.00 53.31 H new ATOM 59 N TRP A 6 8.478 7.052 -8.857 1.00 65.11 N ATOM 60 CA TRP A 6 8.349 8.450 -8.463 1.00 15.20 C ATOM 61 C TRP A 6 7.905 8.567 -7.009 1.00 74.10 C ATOM 62 O TRP A 6 8.297 9.495 -6.304 1.00 15.53 O ATOM 63 CB TRP A 6 7.350 9.167 -9.373 1.00 41.31 C ATOM 64 CG TRP A 6 6.355 8.244 -10.007 1.00 72.54 C ATOM 65 CD1 TRP A 6 6.423 7.700 -11.258 1.00 74.52 C ATOM 66 CD2 TRP A 6 5.142 7.758 -9.422 1.00 20.44 C ATOM 67 NE1 TRP A 6 5.325 6.905 -11.485 1.00 60.34 N ATOM 68 CE2 TRP A 6 4.525 6.923 -10.374 1.00 32.12 C ATOM 69 CE3 TRP A 6 4.519 7.945 -8.185 1.00 74.41 C ATOM 70 CZ2 TRP A 6 3.315 6.279 -10.126 1.00 43.32 C ATOM 71 CZ3 TRP A 6 3.318 7.305 -7.941 1.00 40.31 C ATOM 72 CH2 TRP A 6 2.727 6.480 -8.907 1.00 51.32 C ATOM 0 H TRP A 6 7.623 6.505 -8.759 1.00 65.11 H new ATOM 0 HA TRP A 6 9.326 8.922 -8.564 1.00 15.20 H new ATOM 0 HB2 TRP A 6 6.817 9.921 -8.793 1.00 41.31 H new ATOM 0 HB3 TRP A 6 7.896 9.694 -10.156 1.00 41.31 H new ATOM 0 HD1 TRP A 6 7.222 7.870 -11.965 1.00 74.52 H new ATOM 0 HE1 TRP A 6 5.137 6.386 -12.342 1.00 60.34 H new ATOM 0 HE3 TRP A 6 4.968 8.578 -7.433 1.00 74.41 H new ATOM 0 HZ2 TRP A 6 2.857 5.644 -10.870 1.00 43.32 H new ATOM 0 HZ3 TRP A 6 2.827 7.443 -6.989 1.00 40.31 H new ATOM 0 HH2 TRP A 6 1.789 5.993 -8.685 1.00 51.32 H new ATOM 83 N ASN A 7 7.085 7.619 -6.567 1.00 72.41 N ATOM 84 CA ASN A 7 6.588 7.616 -5.196 1.00 54.20 C ATOM 85 C ASN A 7 7.503 6.801 -4.287 1.00 15.30 C ATOM 86 O ASN A 7 7.085 6.331 -3.229 1.00 74.14 O ATOM 87 CB ASN A 7 5.167 7.051 -5.148 1.00 32.42 C ATOM 88 CG ASN A 7 4.119 8.133 -4.974 1.00 1.13 C ATOM 89 OD1 ASN A 7 4.376 9.309 -5.233 1.00 23.20 O ATOM 90 ND2 ASN A 7 2.930 7.740 -4.532 1.00 60.12 N ATOM 0 H ASN A 7 6.751 6.843 -7.138 1.00 72.41 H new ATOM 0 HA ASN A 7 6.575 8.646 -4.839 1.00 54.20 H new ATOM 0 HB2 ASN A 7 4.967 6.500 -6.067 1.00 32.42 H new ATOM 0 HB3 ASN A 7 5.090 6.339 -4.326 1.00 32.42 H new ATOM 0 HD21 ASN A 7 2.186 8.424 -4.395 1.00 60.12 H new ATOM 0 HD22 ASN A 7 2.761 6.755 -4.330 1.00 60.12 H new ATOM 97 N ALA A 8 8.753 6.639 -4.707 1.00 0.42 N ATOM 98 CA ALA A 8 9.728 5.884 -3.930 1.00 11.11 C ATOM 99 C ALA A 8 9.777 6.373 -2.486 1.00 70.13 C ATOM 100 O ALA A 8 10.046 5.599 -1.567 1.00 62.14 O ATOM 101 CB ALA A 8 11.105 5.984 -4.570 1.00 74.01 C ATOM 0 H ALA A 8 9.114 7.021 -5.581 1.00 0.42 H new ATOM 0 HA ALA A 8 9.418 4.839 -3.922 1.00 11.11 H new ATOM 0 HB1 ALA A 8 11.823 5.415 -3.979 1.00 74.01 H new ATOM 0 HB2 ALA A 8 11.066 5.580 -5.581 1.00 74.01 H new ATOM 0 HB3 ALA A 8 11.413 7.029 -4.609 1.00 74.01 H new ATOM 107 N TYR A 9 9.516 7.661 -2.294 1.00 1.02 N ATOM 108 CA TYR A 9 9.534 8.254 -0.962 1.00 33.33 C ATOM 109 C TYR A 9 8.597 7.504 -0.019 1.00 64.43 C ATOM 110 O TYR A 9 8.817 7.466 1.191 1.00 64.12 O ATOM 111 CB TYR A 9 9.132 9.728 -1.031 1.00 72.12 C ATOM 112 CG TYR A 9 10.246 10.678 -0.655 1.00 24.33 C ATOM 113 CD1 TYR A 9 11.431 10.713 -1.380 1.00 31.31 C ATOM 114 CD2 TYR A 9 10.114 11.541 0.426 1.00 3.20 C ATOM 115 CE1 TYR A 9 12.452 11.578 -1.039 1.00 10.31 C ATOM 116 CE2 TYR A 9 11.130 12.411 0.773 1.00 14.34 C ATOM 117 CZ TYR A 9 12.297 12.426 0.038 1.00 34.33 C ATOM 118 OH TYR A 9 13.311 13.291 0.380 1.00 32.53 O ATOM 0 H TYR A 9 9.289 8.315 -3.044 1.00 1.02 H new ATOM 0 HA TYR A 9 10.549 8.179 -0.573 1.00 33.33 H new ATOM 0 HB2 TYR A 9 8.796 9.957 -2.042 1.00 72.12 H new ATOM 0 HB3 TYR A 9 8.283 9.896 -0.368 1.00 72.12 H new ATOM 0 HD1 TYR A 9 11.556 10.052 -2.225 1.00 31.31 H new ATOM 0 HD2 TYR A 9 9.202 11.532 1.005 1.00 3.20 H new ATOM 0 HE1 TYR A 9 13.367 11.591 -1.612 1.00 10.31 H new ATOM 0 HE2 TYR A 9 11.011 13.076 1.616 1.00 14.34 H new ATOM 0 HH TYR A 9 13.041 13.819 1.160 1.00 32.53 H new ATOM 128 N GLU A 10 7.552 6.907 -0.585 1.00 3.44 N ATOM 129 CA GLU A 10 6.582 6.158 0.205 1.00 52.13 C ATOM 130 C GLU A 10 7.220 4.912 0.811 1.00 30.41 C ATOM 131 O GLU A 10 7.281 4.762 2.032 1.00 55.41 O ATOM 132 CB GLU A 10 5.384 5.762 -0.661 1.00 62.40 C ATOM 133 CG GLU A 10 4.435 4.790 0.021 1.00 44.13 C ATOM 134 CD GLU A 10 3.828 5.360 1.288 1.00 62.10 C ATOM 135 OE1 GLU A 10 4.515 5.349 2.331 1.00 30.41 O ATOM 136 OE2 GLU A 10 2.667 5.817 1.237 1.00 22.50 O ATOM 0 H GLU A 10 7.356 6.928 -1.586 1.00 3.44 H new ATOM 0 HA GLU A 10 6.239 6.800 1.016 1.00 52.13 H new ATOM 0 HB2 GLU A 10 4.833 6.661 -0.937 1.00 62.40 H new ATOM 0 HB3 GLU A 10 5.747 5.314 -1.586 1.00 62.40 H new ATOM 0 HG2 GLU A 10 3.637 4.521 -0.671 1.00 44.13 H new ATOM 0 HG3 GLU A 10 4.971 3.872 0.261 1.00 44.13 H new ATOM 143 N CYS A 11 7.694 4.018 -0.051 1.00 5.34 N ATOM 144 CA CYS A 11 8.327 2.784 0.398 1.00 63.24 C ATOM 145 C CYS A 11 9.641 3.076 1.116 1.00 23.04 C ATOM 146 O CYS A 11 10.092 2.291 1.951 1.00 11.33 O ATOM 147 CB CYS A 11 8.579 1.854 -0.791 1.00 44.53 C ATOM 148 SG CYS A 11 8.743 0.097 -0.340 1.00 13.21 S ATOM 0 H CYS A 11 7.651 4.126 -1.064 1.00 5.34 H new ATOM 0 HA CYS A 11 7.652 2.293 1.099 1.00 63.24 H new ATOM 0 HB2 CYS A 11 7.759 1.960 -1.502 1.00 44.53 H new ATOM 0 HB3 CYS A 11 9.487 2.173 -1.302 1.00 44.53 H new ATOM 153 N ASP A 12 10.250 4.209 0.786 1.00 2.43 N ATOM 154 CA ASP A 12 11.512 4.607 1.401 1.00 73.32 C ATOM 155 C ASP A 12 11.297 5.049 2.845 1.00 41.22 C ATOM 156 O ASP A 12 11.844 4.455 3.774 1.00 1.11 O ATOM 157 CB ASP A 12 12.161 5.736 0.599 1.00 15.33 C ATOM 158 CG ASP A 12 13.221 6.475 1.393 1.00 75.51 C ATOM 159 OD1 ASP A 12 14.392 6.043 1.364 1.00 61.51 O ATOM 160 OD2 ASP A 12 12.879 7.485 2.042 1.00 33.33 O ATOM 0 H ASP A 12 9.891 4.869 0.096 1.00 2.43 H new ATOM 0 HA ASP A 12 12.177 3.743 1.400 1.00 73.32 H new ATOM 0 HB2 ASP A 12 12.610 5.324 -0.305 1.00 15.33 H new ATOM 0 HB3 ASP A 12 11.392 6.440 0.281 1.00 15.33 H new ATOM 165 N ARG A 13 10.499 6.096 3.025 1.00 14.12 N ATOM 166 CA ARG A 13 10.214 6.620 4.356 1.00 72.52 C ATOM 167 C ARG A 13 9.578 5.548 5.237 1.00 41.11 C ATOM 168 O ARG A 13 9.595 5.648 6.464 1.00 14.41 O ATOM 169 CB ARG A 13 9.288 7.833 4.262 1.00 13.50 C ATOM 170 CG ARG A 13 9.984 9.095 3.779 1.00 3.22 C ATOM 171 CD ARG A 13 10.094 10.130 4.888 1.00 25.21 C ATOM 172 NE ARG A 13 10.097 11.494 4.366 1.00 73.31 N ATOM 173 CZ ARG A 13 10.005 12.574 5.133 1.00 53.42 C ATOM 174 NH1 ARG A 13 9.904 12.451 6.449 1.00 22.31 N ATOM 175 NH2 ARG A 13 10.014 13.782 4.583 1.00 14.22 N ATOM 0 H ARG A 13 10.038 6.598 2.266 1.00 14.12 H new ATOM 0 HA ARG A 13 11.157 6.926 4.809 1.00 72.52 H new ATOM 0 HB2 ARG A 13 8.466 7.600 3.585 1.00 13.50 H new ATOM 0 HB3 ARG A 13 8.850 8.022 5.242 1.00 13.50 H new ATOM 0 HG2 ARG A 13 10.980 8.845 3.413 1.00 3.22 H new ATOM 0 HG3 ARG A 13 9.432 9.517 2.939 1.00 3.22 H new ATOM 0 HD2 ARG A 13 9.261 10.009 5.581 1.00 25.21 H new ATOM 0 HD3 ARG A 13 11.008 9.957 5.456 1.00 25.21 H new ATOM 0 HE ARG A 13 10.174 11.624 3.357 1.00 73.31 H new ATOM 0 HH11 ARG A 13 9.897 11.525 6.876 1.00 22.31 H new ATOM 0 HH12 ARG A 13 9.834 13.283 7.035 1.00 22.31 H new ATOM 0 HH21 ARG A 13 10.092 13.881 3.571 1.00 14.22 H new ATOM 0 HH22 ARG A 13 9.943 14.611 5.173 1.00 14.22 H new ATOM 189 N HIS A 14 9.018 4.523 4.602 1.00 13.23 N ATOM 190 CA HIS A 14 8.376 3.433 5.328 1.00 23.14 C ATOM 191 C HIS A 14 9.366 2.749 6.268 1.00 54.55 C ATOM 192 O HIS A 14 9.044 2.457 7.419 1.00 34.15 O ATOM 193 CB HIS A 14 7.796 2.412 4.349 1.00 20.13 C ATOM 194 CG HIS A 14 7.121 1.255 5.020 1.00 4.11 C ATOM 195 ND1 HIS A 14 5.758 1.190 5.218 1.00 42.25 N ATOM 196 CD2 HIS A 14 7.630 0.113 5.539 1.00 71.03 C ATOM 197 CE1 HIS A 14 5.458 0.059 5.830 1.00 13.02 C ATOM 198 NE2 HIS A 14 6.576 -0.613 6.036 1.00 32.11 N ATOM 0 H HIS A 14 8.996 4.425 3.587 1.00 13.23 H new ATOM 0 HA HIS A 14 7.566 3.854 5.924 1.00 23.14 H new ATOM 0 HB2 HIS A 14 7.079 2.912 3.697 1.00 20.13 H new ATOM 0 HB3 HIS A 14 8.597 2.036 3.713 1.00 20.13 H new ATOM 0 HD2 HIS A 14 8.671 -0.174 5.558 1.00 71.03 H new ATOM 0 HE1 HIS A 14 4.467 -0.262 6.114 1.00 13.02 H new ATOM 0 HE2 HIS A 14 6.645 -1.524 6.491 1.00 32.11 H new ATOM 206 N CYS A 15 10.571 2.497 5.768 1.00 73.03 N ATOM 207 CA CYS A 15 11.607 1.847 6.561 1.00 61.05 C ATOM 208 C CYS A 15 12.457 2.879 7.296 1.00 41.21 C ATOM 209 O CYS A 15 12.941 2.628 8.400 1.00 51.42 O ATOM 210 CB CYS A 15 12.497 0.982 5.665 1.00 53.40 C ATOM 211 SG CYS A 15 11.617 -0.382 4.838 1.00 1.11 S ATOM 0 H CYS A 15 10.854 2.733 4.817 1.00 73.03 H new ATOM 0 HA CYS A 15 11.119 1.211 7.300 1.00 61.05 H new ATOM 0 HB2 CYS A 15 12.957 1.616 4.907 1.00 53.40 H new ATOM 0 HB3 CYS A 15 13.306 0.567 6.266 1.00 53.40 H new ATOM 216 N VAL A 16 12.635 4.042 6.676 1.00 75.42 N ATOM 217 CA VAL A 16 13.424 5.113 7.271 1.00 64.20 C ATOM 218 C VAL A 16 12.972 5.401 8.698 1.00 5.11 C ATOM 219 O VAL A 16 13.768 5.820 9.539 1.00 34.34 O ATOM 220 CB VAL A 16 13.329 6.408 6.442 1.00 34.34 C ATOM 221 CG1 VAL A 16 14.122 7.525 7.103 1.00 31.33 C ATOM 222 CG2 VAL A 16 13.814 6.167 5.021 1.00 53.22 C ATOM 0 H VAL A 16 12.243 4.266 5.761 1.00 75.42 H new ATOM 0 HA VAL A 16 14.460 4.774 7.283 1.00 64.20 H new ATOM 0 HB VAL A 16 12.284 6.715 6.398 1.00 34.34 H new ATOM 0 HG11 VAL A 16 14.043 8.432 6.503 1.00 31.33 H new ATOM 0 HG12 VAL A 16 13.723 7.714 8.100 1.00 31.33 H new ATOM 0 HG13 VAL A 16 15.169 7.231 7.181 1.00 31.33 H new ATOM 0 HG21 VAL A 16 13.740 7.092 4.449 1.00 53.22 H new ATOM 0 HG22 VAL A 16 14.852 5.836 5.042 1.00 53.22 H new ATOM 0 HG23 VAL A 16 13.198 5.400 4.551 1.00 53.22 H new ATOM 232 N SER A 17 11.690 5.174 8.964 1.00 22.33 N ATOM 233 CA SER A 17 11.131 5.412 10.290 1.00 54.14 C ATOM 234 C SER A 17 11.520 4.295 11.253 1.00 64.02 C ATOM 235 O SER A 17 11.773 4.537 12.433 1.00 22.43 O ATOM 236 CB SER A 17 9.607 5.524 10.210 1.00 11.25 C ATOM 237 OG SER A 17 9.135 6.618 10.978 1.00 4.11 O ATOM 0 H SER A 17 11.019 4.826 8.279 1.00 22.33 H new ATOM 0 HA SER A 17 11.539 6.350 10.666 1.00 54.14 H new ATOM 0 HB2 SER A 17 9.302 5.647 9.171 1.00 11.25 H new ATOM 0 HB3 SER A 17 9.152 4.601 10.569 1.00 11.25 H new ATOM 0 HG SER A 17 8.159 6.669 10.909 1.00 4.11 H new ATOM 243 N LYS A 18 11.567 3.070 10.740 1.00 10.03 N ATOM 244 CA LYS A 18 11.927 1.914 11.552 1.00 32.41 C ATOM 245 C LYS A 18 13.398 1.966 11.952 1.00 12.12 C ATOM 246 O LYS A 18 13.762 1.593 13.067 1.00 73.04 O ATOM 247 CB LYS A 18 11.641 0.619 10.787 1.00 2.15 C ATOM 248 CG LYS A 18 10.196 0.163 10.882 1.00 35.12 C ATOM 249 CD LYS A 18 9.397 0.582 9.659 1.00 2.22 C ATOM 250 CE LYS A 18 8.792 -0.619 8.950 1.00 71.50 C ATOM 251 NZ LYS A 18 9.825 -1.631 8.594 1.00 74.53 N ATOM 0 H LYS A 18 11.360 2.852 9.765 1.00 10.03 H new ATOM 0 HA LYS A 18 11.322 1.935 12.458 1.00 32.41 H new ATOM 0 HB2 LYS A 18 11.900 0.762 9.738 1.00 2.15 H new ATOM 0 HB3 LYS A 18 12.288 -0.170 11.170 1.00 2.15 H new ATOM 0 HG2 LYS A 18 10.162 -0.922 10.986 1.00 35.12 H new ATOM 0 HG3 LYS A 18 9.739 0.584 11.778 1.00 35.12 H new ATOM 0 HD2 LYS A 18 8.604 1.267 9.959 1.00 2.22 H new ATOM 0 HD3 LYS A 18 10.043 1.125 8.970 1.00 2.22 H new ATOM 0 HE2 LYS A 18 8.040 -1.078 9.591 1.00 71.50 H new ATOM 0 HE3 LYS A 18 8.281 -0.288 8.046 1.00 71.50 H new ATOM 0 HZ1 LYS A 18 9.533 -2.137 7.734 1.00 74.53 H new ATOM 0 HZ2 LYS A 18 10.734 -1.155 8.424 1.00 74.53 H new ATOM 0 HZ3 LYS A 18 9.930 -2.309 9.375 1.00 74.53 H new ATOM 265 N GLY A 19 14.240 2.434 11.035 1.00 33.43 N ATOM 266 CA GLY A 19 15.661 2.528 11.313 1.00 61.44 C ATOM 267 C GLY A 19 16.508 2.350 10.068 1.00 74.41 C ATOM 268 O GLY A 19 17.502 3.051 9.880 1.00 63.53 O ATOM 0 H GLY A 19 13.963 2.749 10.105 1.00 33.43 H new ATOM 0 HA2 GLY A 19 15.877 3.498 11.760 1.00 61.44 H new ATOM 0 HA3 GLY A 19 15.935 1.770 12.047 1.00 61.44 H new ATOM 272 N TYR A 20 16.114 1.409 9.217 1.00 63.14 N ATOM 273 CA TYR A 20 16.847 1.138 7.985 1.00 34.12 C ATOM 274 C TYR A 20 17.003 2.407 7.154 1.00 53.45 C ATOM 275 O TYR A 20 16.410 3.442 7.460 1.00 54.32 O ATOM 276 CB TYR A 20 16.129 0.063 7.166 1.00 1.53 C ATOM 277 CG TYR A 20 15.760 -1.164 7.969 1.00 42.22 C ATOM 278 CD1 TYR A 20 16.703 -2.147 8.243 1.00 34.42 C ATOM 279 CD2 TYR A 20 14.470 -1.340 8.452 1.00 75.43 C ATOM 280 CE1 TYR A 20 16.370 -3.271 8.975 1.00 1.24 C ATOM 281 CE2 TYR A 20 14.128 -2.460 9.186 1.00 45.31 C ATOM 282 CZ TYR A 20 15.082 -3.422 9.445 1.00 60.11 C ATOM 283 OH TYR A 20 14.746 -4.539 10.175 1.00 71.23 O ATOM 0 H TYR A 20 15.292 0.821 9.357 1.00 63.14 H new ATOM 0 HA TYR A 20 17.840 0.778 8.254 1.00 34.12 H new ATOM 0 HB2 TYR A 20 15.224 0.491 6.735 1.00 1.53 H new ATOM 0 HB3 TYR A 20 16.768 -0.236 6.335 1.00 1.53 H new ATOM 0 HD1 TYR A 20 17.713 -2.031 7.878 1.00 34.42 H new ATOM 0 HD2 TYR A 20 13.721 -0.589 8.251 1.00 75.43 H new ATOM 0 HE1 TYR A 20 17.114 -4.027 9.178 1.00 1.24 H new ATOM 0 HE2 TYR A 20 13.120 -2.581 9.554 1.00 45.31 H new ATOM 0 HH TYR A 20 13.801 -4.490 10.431 1.00 71.23 H new ATOM 293 N THR A 21 17.806 2.320 6.098 1.00 53.34 N ATOM 294 CA THR A 21 18.042 3.460 5.221 1.00 54.33 C ATOM 295 C THR A 21 16.780 3.831 4.450 1.00 51.41 C ATOM 296 O THR A 21 16.566 4.995 4.114 1.00 14.43 O ATOM 297 CB THR A 21 19.176 3.173 4.219 1.00 52.12 C ATOM 298 OG1 THR A 21 19.544 4.377 3.537 1.00 12.41 O ATOM 299 CG2 THR A 21 18.750 2.121 3.206 1.00 12.01 C ATOM 0 H THR A 21 18.304 1.471 5.829 1.00 53.34 H new ATOM 0 HA THR A 21 18.334 4.294 5.859 1.00 54.33 H new ATOM 0 HB THR A 21 20.034 2.794 4.774 1.00 52.12 H new ATOM 0 HG1 THR A 21 20.267 4.186 2.903 1.00 12.41 H new ATOM 0 HG21 THR A 21 19.567 1.935 2.509 1.00 12.01 H new ATOM 0 HG22 THR A 21 18.499 1.196 3.726 1.00 12.01 H new ATOM 0 HG23 THR A 21 17.878 2.477 2.657 1.00 12.01 H new ATOM 307 N GLY A 22 15.946 2.833 4.172 1.00 2.44 N ATOM 308 CA GLY A 22 14.715 3.076 3.443 1.00 2.22 C ATOM 309 C GLY A 22 14.280 1.877 2.625 1.00 71.21 C ATOM 310 O GLY A 22 15.112 1.106 2.148 1.00 3.44 O ATOM 0 H GLY A 22 16.101 1.861 4.439 1.00 2.44 H new ATOM 0 HA2 GLY A 22 13.925 3.338 4.147 1.00 2.22 H new ATOM 0 HA3 GLY A 22 14.850 3.933 2.783 1.00 2.22 H new ATOM 314 N GLY A 23 12.970 1.717 2.462 1.00 31.13 N ATOM 315 CA GLY A 23 12.448 0.599 1.697 1.00 3.53 C ATOM 316 C GLY A 23 12.417 0.881 0.208 1.00 22.41 C ATOM 317 O GLY A 23 11.518 1.562 -0.283 1.00 21.31 O ATOM 0 H GLY A 23 12.261 2.342 2.846 1.00 31.13 H new ATOM 0 HA2 GLY A 23 13.060 -0.283 1.884 1.00 3.53 H new ATOM 0 HA3 GLY A 23 11.440 0.366 2.041 1.00 3.53 H new ATOM 321 N ASN A 24 13.403 0.356 -0.512 1.00 42.03 N ATOM 322 CA ASN A 24 13.486 0.556 -1.955 1.00 4.45 C ATOM 323 C ASN A 24 13.062 -0.703 -2.704 1.00 52.20 C ATOM 324 O ASN A 24 13.485 -1.810 -2.370 1.00 12.12 O ATOM 325 CB ASN A 24 14.911 0.946 -2.355 1.00 33.10 C ATOM 326 CG ASN A 24 15.593 1.802 -1.306 1.00 14.44 C ATOM 327 OD1 ASN A 24 16.746 1.564 -0.947 1.00 71.21 O ATOM 328 ND2 ASN A 24 14.880 2.806 -0.807 1.00 43.44 N ATOM 0 H ASN A 24 14.155 -0.211 -0.121 1.00 42.03 H new ATOM 0 HA ASN A 24 12.806 1.364 -2.225 1.00 4.45 H new ATOM 0 HB2 ASN A 24 15.499 0.043 -2.521 1.00 33.10 H new ATOM 0 HB3 ASN A 24 14.885 1.488 -3.301 1.00 33.10 H new ATOM 0 HD21 ASN A 24 15.285 3.416 -0.097 1.00 43.44 H new ATOM 0 HD22 ASN A 24 13.927 2.967 -1.134 1.00 43.44 H new ATOM 335 N CYS A 25 12.223 -0.526 -3.720 1.00 4.23 N ATOM 336 CA CYS A 25 11.741 -1.646 -4.518 1.00 31.32 C ATOM 337 C CYS A 25 12.585 -1.821 -5.777 1.00 40.30 C ATOM 338 O CYS A 25 13.330 -0.921 -6.167 1.00 32.31 O ATOM 339 CB CYS A 25 10.274 -1.434 -4.899 1.00 4.11 C ATOM 340 SG CYS A 25 9.973 0.065 -5.889 1.00 1.31 S ATOM 0 H CYS A 25 11.863 0.383 -4.010 1.00 4.23 H new ATOM 0 HA CYS A 25 11.826 -2.551 -3.917 1.00 31.32 H new ATOM 0 HB2 CYS A 25 9.926 -2.302 -5.459 1.00 4.11 H new ATOM 0 HB3 CYS A 25 9.677 -1.381 -3.989 1.00 4.11 H new ATOM 0 HG CYS A 25 8.695 0.295 -5.951 1.00 1.31 H new ATOM 345 N ARG A 26 12.463 -2.984 -6.408 1.00 55.34 N ATOM 346 CA ARG A 26 13.214 -3.277 -7.623 1.00 4.24 C ATOM 347 C ARG A 26 12.536 -4.381 -8.429 1.00 5.13 C ATOM 348 O ARG A 26 11.476 -4.878 -8.051 1.00 4.21 O ATOM 349 CB ARG A 26 14.646 -3.690 -7.275 1.00 35.15 C ATOM 350 CG ARG A 26 14.732 -4.668 -6.114 1.00 71.45 C ATOM 351 CD ARG A 26 16.152 -5.176 -5.918 1.00 72.14 C ATOM 352 NE ARG A 26 16.732 -4.709 -4.662 1.00 54.32 N ATOM 353 CZ ARG A 26 17.814 -5.244 -4.108 1.00 41.44 C ATOM 354 NH1 ARG A 26 18.431 -6.259 -4.697 1.00 43.43 N ATOM 355 NH2 ARG A 26 18.282 -4.763 -2.963 1.00 54.24 N ATOM 0 H ARG A 26 11.851 -3.739 -6.098 1.00 55.34 H new ATOM 0 HA ARG A 26 13.241 -2.373 -8.231 1.00 4.24 H new ATOM 0 HB2 ARG A 26 15.109 -4.140 -8.153 1.00 35.15 H new ATOM 0 HB3 ARG A 26 15.224 -2.798 -7.032 1.00 35.15 H new ATOM 0 HG2 ARG A 26 14.389 -4.182 -5.201 1.00 71.45 H new ATOM 0 HG3 ARG A 26 14.065 -5.510 -6.296 1.00 71.45 H new ATOM 0 HD2 ARG A 26 16.153 -6.266 -5.934 1.00 72.14 H new ATOM 0 HD3 ARG A 26 16.774 -4.844 -6.750 1.00 72.14 H new ATOM 0 HE ARG A 26 16.281 -3.929 -4.184 1.00 54.32 H new ATOM 0 HH11 ARG A 26 18.075 -6.631 -5.578 1.00 43.43 H new ATOM 0 HH12 ARG A 26 19.262 -6.668 -4.270 1.00 43.43 H new ATOM 0 HH21 ARG A 26 17.811 -3.982 -2.507 1.00 54.24 H new ATOM 0 HH22 ARG A 26 19.113 -5.175 -2.539 1.00 54.24 H new ATOM 369 N GLY A 27 13.156 -4.760 -9.542 1.00 44.54 N ATOM 370 CA GLY A 27 12.598 -5.801 -10.384 1.00 64.45 C ATOM 371 C GLY A 27 13.101 -7.181 -10.009 1.00 74.41 C ATOM 372 O GLY A 27 13.437 -7.986 -10.878 1.00 44.23 O ATOM 0 H GLY A 27 14.035 -4.364 -9.875 1.00 44.54 H new ATOM 0 HA2 GLY A 27 11.511 -5.781 -10.309 1.00 64.45 H new ATOM 0 HA3 GLY A 27 12.849 -5.596 -11.425 1.00 64.45 H new ATOM 376 N LYS A 28 13.153 -7.457 -8.710 1.00 61.14 N ATOM 377 CA LYS A 28 13.618 -8.749 -8.220 1.00 64.13 C ATOM 378 C LYS A 28 12.616 -9.850 -8.551 1.00 53.15 C ATOM 379 O LYS A 28 12.996 -10.941 -8.977 1.00 41.12 O ATOM 380 CB LYS A 28 13.848 -8.692 -6.708 1.00 53.43 C ATOM 381 CG LYS A 28 12.625 -8.249 -5.924 1.00 34.10 C ATOM 382 CD LYS A 28 13.008 -7.393 -4.729 1.00 24.25 C ATOM 383 CE LYS A 28 13.106 -8.223 -3.458 1.00 5.15 C ATOM 384 NZ LYS A 28 11.805 -8.855 -3.106 1.00 71.32 N ATOM 0 H LYS A 28 12.879 -6.802 -7.977 1.00 61.14 H new ATOM 0 HA LYS A 28 14.561 -8.979 -8.716 1.00 64.13 H new ATOM 0 HB2 LYS A 28 14.156 -9.677 -6.358 1.00 53.43 H new ATOM 0 HB3 LYS A 28 14.671 -8.008 -6.499 1.00 53.43 H new ATOM 0 HG2 LYS A 28 11.958 -7.686 -6.577 1.00 34.10 H new ATOM 0 HG3 LYS A 28 12.073 -9.125 -5.583 1.00 34.10 H new ATOM 0 HD2 LYS A 28 13.964 -6.905 -4.921 1.00 24.25 H new ATOM 0 HD3 LYS A 28 12.269 -6.604 -4.593 1.00 24.25 H new ATOM 0 HE2 LYS A 28 13.862 -8.997 -3.587 1.00 5.15 H new ATOM 0 HE3 LYS A 28 13.436 -7.589 -2.635 1.00 5.15 H new ATOM 0 HZ1 LYS A 28 11.962 -9.849 -2.842 1.00 71.32 H new ATOM 0 HZ2 LYS A 28 11.378 -8.347 -2.305 1.00 71.32 H new ATOM 0 HZ3 LYS A 28 11.165 -8.811 -3.925 1.00 71.32 H new ATOM 398 N ILE A 29 11.335 -9.556 -8.355 1.00 10.03 N ATOM 399 CA ILE A 29 10.279 -10.520 -8.635 1.00 74.33 C ATOM 400 C ILE A 29 8.969 -9.817 -8.978 1.00 65.52 C ATOM 401 O ILE A 29 8.047 -9.770 -8.164 1.00 42.51 O ATOM 402 CB ILE A 29 10.044 -11.463 -7.440 1.00 5.42 C ATOM 403 CG1 ILE A 29 9.932 -10.658 -6.143 1.00 72.50 C ATOM 404 CG2 ILE A 29 11.169 -12.482 -7.341 1.00 61.41 C ATOM 405 CD1 ILE A 29 8.713 -11.010 -5.318 1.00 44.42 C ATOM 0 H ILE A 29 11.004 -8.658 -8.003 1.00 10.03 H new ATOM 0 HA ILE A 29 10.609 -11.108 -9.491 1.00 74.33 H new ATOM 0 HB ILE A 29 9.108 -11.998 -7.596 1.00 5.42 H new ATOM 0 HG12 ILE A 29 10.827 -10.824 -5.543 1.00 72.50 H new ATOM 0 HG13 ILE A 29 9.903 -9.596 -6.385 1.00 72.50 H new ATOM 0 HG21 ILE A 29 10.989 -13.141 -6.492 1.00 61.41 H new ATOM 0 HG22 ILE A 29 11.207 -13.072 -8.257 1.00 61.41 H new ATOM 0 HG23 ILE A 29 12.118 -11.964 -7.203 1.00 61.41 H new ATOM 0 HD11 ILE A 29 8.698 -10.402 -4.414 1.00 44.42 H new ATOM 0 HD12 ILE A 29 7.812 -10.818 -5.900 1.00 44.42 H new ATOM 0 HD13 ILE A 29 8.750 -12.065 -5.045 1.00 44.42 H new ATOM 417 N ARG A 30 8.895 -9.275 -10.189 1.00 41.20 N ATOM 418 CA ARG A 30 7.699 -8.575 -10.640 1.00 55.14 C ATOM 419 C ARG A 30 7.441 -7.334 -9.790 1.00 70.30 C ATOM 420 O ARG A 30 6.326 -7.116 -9.317 1.00 3.04 O ATOM 421 CB ARG A 30 6.486 -9.506 -10.584 1.00 53.42 C ATOM 422 CG ARG A 30 5.314 -9.031 -11.429 1.00 23.25 C ATOM 423 CD ARG A 30 3.994 -9.573 -10.904 1.00 31.20 C ATOM 424 NE ARG A 30 4.019 -11.026 -10.754 1.00 41.35 N ATOM 425 CZ ARG A 30 3.023 -11.728 -10.226 1.00 11.53 C ATOM 426 NH1 ARG A 30 1.928 -11.113 -9.799 1.00 24.14 N ATOM 427 NH2 ARG A 30 3.120 -13.047 -10.124 1.00 3.13 N ATOM 0 H ARG A 30 9.649 -9.307 -10.875 1.00 41.20 H new ATOM 0 HA ARG A 30 7.860 -8.260 -11.671 1.00 55.14 H new ATOM 0 HB2 ARG A 30 6.785 -10.499 -10.919 1.00 53.42 H new ATOM 0 HB3 ARG A 30 6.161 -9.603 -9.548 1.00 53.42 H new ATOM 0 HG2 ARG A 30 5.285 -7.941 -11.434 1.00 23.25 H new ATOM 0 HG3 ARG A 30 5.455 -9.351 -12.461 1.00 23.25 H new ATOM 0 HD2 ARG A 30 3.771 -9.113 -9.941 1.00 31.20 H new ATOM 0 HD3 ARG A 30 3.191 -9.293 -11.585 1.00 31.20 H new ATOM 0 HE ARG A 30 4.847 -11.529 -11.072 1.00 41.35 H new ATOM 0 HH11 ARG A 30 1.850 -10.099 -9.876 1.00 24.14 H new ATOM 0 HH12 ARG A 30 1.164 -11.654 -9.394 1.00 24.14 H new ATOM 0 HH21 ARG A 30 3.960 -13.523 -10.451 1.00 3.13 H new ATOM 0 HH22 ARG A 30 2.354 -13.585 -9.718 1.00 3.13 H new ATOM 441 N GLN A 31 8.480 -6.527 -9.601 1.00 15.20 N ATOM 442 CA GLN A 31 8.365 -5.309 -8.807 1.00 22.33 C ATOM 443 C GLN A 31 8.025 -5.636 -7.356 1.00 40.42 C ATOM 444 O GLN A 31 6.894 -6.007 -7.040 1.00 50.44 O ATOM 445 CB GLN A 31 7.298 -4.387 -9.398 1.00 74.54 C ATOM 446 CG GLN A 31 7.419 -4.203 -10.902 1.00 41.44 C ATOM 447 CD GLN A 31 7.231 -2.761 -11.330 1.00 54.53 C ATOM 448 OE1 GLN A 31 6.248 -2.420 -11.989 1.00 14.31 O ATOM 449 NE2 GLN A 31 8.174 -1.904 -10.957 1.00 41.11 N ATOM 0 H GLN A 31 9.410 -6.694 -9.986 1.00 15.20 H new ATOM 0 HA GLN A 31 9.328 -4.798 -8.830 1.00 22.33 H new ATOM 0 HB2 GLN A 31 6.312 -4.791 -9.168 1.00 74.54 H new ATOM 0 HB3 GLN A 31 7.364 -3.412 -8.915 1.00 74.54 H new ATOM 0 HG2 GLN A 31 8.399 -4.550 -11.229 1.00 41.44 H new ATOM 0 HG3 GLN A 31 6.677 -4.826 -11.401 1.00 41.44 H new ATOM 0 HE21 GLN A 31 8.972 -2.229 -10.411 1.00 41.11 H new ATOM 0 HE22 GLN A 31 8.100 -0.920 -11.216 1.00 41.11 H new ATOM 458 N THR A 32 9.012 -5.495 -6.476 1.00 74.41 N ATOM 459 CA THR A 32 8.818 -5.777 -5.059 1.00 55.43 C ATOM 460 C THR A 32 9.648 -4.836 -4.193 1.00 73.04 C ATOM 461 O THR A 32 10.755 -4.448 -4.566 1.00 42.40 O ATOM 462 CB THR A 32 9.190 -7.232 -4.719 1.00 70.13 C ATOM 463 OG1 THR A 32 8.370 -8.136 -5.469 1.00 1.51 O ATOM 464 CG2 THR A 32 9.020 -7.501 -3.232 1.00 2.44 C ATOM 0 H THR A 32 9.953 -5.187 -6.720 1.00 74.41 H new ATOM 0 HA THR A 32 7.760 -5.622 -4.848 1.00 55.43 H new ATOM 0 HB THR A 32 10.236 -7.387 -4.983 1.00 70.13 H new ATOM 0 HG1 THR A 32 7.644 -8.468 -4.900 1.00 1.51 H new ATOM 0 HG21 THR A 32 9.289 -8.535 -3.016 1.00 2.44 H new ATOM 0 HG22 THR A 32 9.667 -6.832 -2.665 1.00 2.44 H new ATOM 0 HG23 THR A 32 7.982 -7.329 -2.947 1.00 2.44 H new ATOM 472 N CYS A 33 9.106 -4.473 -3.035 1.00 65.23 N ATOM 473 CA CYS A 33 9.797 -3.578 -2.115 1.00 41.10 C ATOM 474 C CYS A 33 10.853 -4.332 -1.312 1.00 33.14 C ATOM 475 O CYS A 33 10.669 -5.500 -0.966 1.00 52.23 O ATOM 476 CB CYS A 33 8.796 -2.916 -1.167 1.00 15.42 C ATOM 477 SG CYS A 33 8.654 -1.112 -1.376 1.00 43.54 S ATOM 0 H CYS A 33 8.190 -4.785 -2.712 1.00 65.23 H new ATOM 0 HA CYS A 33 10.295 -2.807 -2.703 1.00 41.10 H new ATOM 0 HB2 CYS A 33 7.815 -3.367 -1.319 1.00 15.42 H new ATOM 0 HB3 CYS A 33 9.089 -3.130 -0.139 1.00 15.42 H new ATOM 482 N HIS A 34 11.959 -3.656 -1.017 1.00 71.41 N ATOM 483 CA HIS A 34 13.044 -4.262 -0.254 1.00 1.15 C ATOM 484 C HIS A 34 13.721 -3.228 0.641 1.00 25.22 C ATOM 485 O HIS A 34 14.166 -2.181 0.171 1.00 45.23 O ATOM 486 CB HIS A 34 14.071 -4.889 -1.196 1.00 45.14 C ATOM 487 CG HIS A 34 14.872 -5.987 -0.566 1.00 13.32 C ATOM 488 ND1 HIS A 34 16.240 -5.926 -0.408 1.00 42.44 N ATOM 489 CD2 HIS A 34 14.488 -7.178 -0.050 1.00 40.02 C ATOM 490 CE1 HIS A 34 16.664 -7.032 0.175 1.00 31.41 C ATOM 491 NE2 HIS A 34 15.620 -7.809 0.404 1.00 41.15 N ATOM 0 H HIS A 34 12.127 -2.689 -1.295 1.00 71.41 H new ATOM 0 HA HIS A 34 12.619 -5.042 0.378 1.00 1.15 H new ATOM 0 HB2 HIS A 34 13.555 -5.283 -2.071 1.00 45.14 H new ATOM 0 HB3 HIS A 34 14.750 -4.112 -1.549 1.00 45.14 H new ATOM 0 HD2 HIS A 34 13.479 -7.561 -0.004 1.00 40.02 H new ATOM 0 HE1 HIS A 34 17.690 -7.263 0.423 1.00 31.41 H new ATOM 0 HE2 HIS A 34 15.650 -8.728 0.846 1.00 41.15 H new ATOM 499 N CYS A 35 13.796 -3.529 1.933 1.00 34.14 N ATOM 500 CA CYS A 35 14.417 -2.626 2.895 1.00 61.43 C ATOM 501 C CYS A 35 15.872 -3.015 3.144 1.00 14.11 C ATOM 502 O CYS A 35 16.177 -4.175 3.420 1.00 73.52 O ATOM 503 CB CYS A 35 13.641 -2.639 4.213 1.00 22.13 C ATOM 504 SG CYS A 35 12.078 -1.704 4.165 1.00 22.52 S ATOM 0 H CYS A 35 13.434 -4.392 2.338 1.00 34.14 H new ATOM 0 HA CYS A 35 14.394 -1.619 2.478 1.00 61.43 H new ATOM 0 HB2 CYS A 35 13.426 -3.672 4.485 1.00 22.13 H new ATOM 0 HB3 CYS A 35 14.274 -2.228 4.999 1.00 22.13 H new ATOM 509 N TYR A 36 16.765 -2.036 3.045 1.00 35.54 N ATOM 510 CA TYR A 36 18.187 -2.276 3.258 1.00 41.41 C ATOM 511 C TYR A 36 18.942 -0.960 3.423 1.00 31.24 C ATOM 512 O TYR A 36 20.165 -0.917 3.307 1.00 5.34 O ATOM 513 CB TYR A 36 18.773 -3.069 2.088 1.00 14.23 C ATOM 514 CG TYR A 36 18.942 -2.252 0.827 1.00 32.12 C ATOM 515 CD1 TYR A 36 17.838 -1.801 0.115 1.00 53.33 C ATOM 516 CD2 TYR A 36 20.206 -1.931 0.349 1.00 42.14 C ATOM 517 CE1 TYR A 36 17.988 -1.055 -1.038 1.00 52.03 C ATOM 518 CE2 TYR A 36 20.366 -1.184 -0.803 1.00 32.42 C ATOM 519 CZ TYR A 36 19.254 -0.749 -1.493 1.00 33.21 C ATOM 520 OH TYR A 36 19.407 -0.005 -2.640 1.00 64.34 O ATOM 0 H TYR A 36 16.529 -1.070 2.819 1.00 35.54 H new ATOM 0 HA TYR A 36 18.299 -2.856 4.174 1.00 41.41 H new ATOM 0 HB2 TYR A 36 19.742 -3.472 2.382 1.00 14.23 H new ATOM 0 HB3 TYR A 36 18.125 -3.920 1.876 1.00 14.23 H new ATOM 0 HD1 TYR A 36 16.845 -2.038 0.469 1.00 53.33 H new ATOM 0 HD2 TYR A 36 21.079 -2.271 0.887 1.00 42.14 H new ATOM 0 HE1 TYR A 36 17.119 -0.713 -1.580 1.00 52.03 H new ATOM 0 HE2 TYR A 36 21.356 -0.942 -1.161 1.00 32.42 H new ATOM 0 HH TYR A 36 20.361 0.123 -2.822 1.00 64.34 H new