USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 206 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 26 HIS : no HE2:sc= -3.48 K(o=-2.9,f=-11!) USER MOD Set 1.2: A 28 TYR OH : rot 12:sc= 0.557 USER MOD Set 2.1: A 2 CYS SG : rot -126:sc= -26.7! USER MOD Set 2.2: A 6 CYS SG : rot 101:sc= -21.2! USER MOD Set 2.3: A 20 CYS SG : rot 147:sc= -24.5! USER MOD Set 2.4: A 25 CYS SG : rot -129:sc= -20.7! USER MOD Single : A 1 ALA N :NH3+ 145:sc= 0.0357 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.409 X(o=-0.41,f=-0.58) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.94 K(o=-2.9,f=-6.1!) USER MOD Single : A 13 LYS NZ :NH3+ 147:sc= -0.106 (180deg=-0.648) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.307 F(o=-1.3,f=-0.31) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.0115 X(o=-0.011,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.33 K(o=-1.3,f=-3.8!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.013 2.198 -0.054 1.00 72.25 N ATOM 2 CA ALA A 1 0.893 1.547 -0.993 1.00 32.13 C ATOM 3 C ALA A 1 1.775 2.568 -1.702 1.00 51.54 C ATOM 4 O ALA A 1 1.373 3.714 -1.909 1.00 61.00 O ATOM 5 CB ALA A 1 0.105 0.731 -2.007 1.00 43.33 C ATOM 0 H1 ALA A 1 -0.919 1.688 -0.036 1.00 72.25 H new ATOM 0 H2 ALA A 1 0.408 2.189 0.897 1.00 72.25 H new ATOM 0 H3 ALA A 1 -0.174 3.181 -0.352 1.00 72.25 H new ATOM 0 HA ALA A 1 1.541 0.876 -0.429 1.00 32.13 H new ATOM 0 HB1 ALA A 1 0.794 0.251 -2.702 1.00 43.33 H new ATOM 0 HB2 ALA A 1 -0.477 -0.031 -1.488 1.00 43.33 H new ATOM 0 HB3 ALA A 1 -0.567 1.388 -2.559 1.00 43.33 H new ATOM 11 N CYS A 2 2.979 2.147 -2.073 1.00 44.11 N ATOM 12 CA CYS A 2 3.920 3.025 -2.759 1.00 13.22 C ATOM 13 C CYS A 2 3.460 3.306 -4.186 1.00 53.05 C ATOM 14 O CYS A 2 3.182 2.384 -4.954 1.00 4.12 O ATOM 15 CB CYS A 2 5.316 2.399 -2.775 1.00 14.11 C ATOM 16 SG CYS A 2 5.892 1.825 -1.145 1.00 33.11 S ATOM 0 H CYS A 2 3.327 1.202 -1.910 1.00 44.11 H new ATOM 0 HA CYS A 2 3.959 3.969 -2.216 1.00 13.22 H new ATOM 0 HB2 CYS A 2 5.317 1.556 -3.466 1.00 14.11 H new ATOM 0 HB3 CYS A 2 6.026 3.130 -3.163 1.00 14.11 H new ATOM 0 HG CYS A 2 7.053 2.349 -0.886 1.00 33.11 H new ATOM 21 N VAL A 3 3.381 4.586 -4.536 1.00 42.11 N ATOM 22 CA VAL A 3 2.957 4.989 -5.871 1.00 55.33 C ATOM 23 C VAL A 3 4.064 5.748 -6.595 1.00 33.25 C ATOM 24 O VAL A 3 4.291 5.546 -7.787 1.00 33.21 O ATOM 25 CB VAL A 3 1.696 5.872 -5.816 1.00 53.35 C ATOM 26 CG1 VAL A 3 0.483 5.047 -5.413 1.00 50.34 C ATOM 27 CG2 VAL A 3 1.902 7.036 -4.858 1.00 72.33 C ATOM 0 H VAL A 3 3.605 5.362 -3.913 1.00 42.11 H new ATOM 0 HA VAL A 3 2.729 4.075 -6.420 1.00 55.33 H new ATOM 0 HB VAL A 3 1.514 6.278 -6.811 1.00 53.35 H new ATOM 0 HG11 VAL A 3 -0.398 5.688 -5.380 1.00 50.34 H new ATOM 0 HG12 VAL A 3 0.326 4.252 -6.141 1.00 50.34 H new ATOM 0 HG13 VAL A 3 0.651 4.610 -4.429 1.00 50.34 H new ATOM 0 HG21 VAL A 3 1.001 7.649 -4.832 1.00 72.33 H new ATOM 0 HG22 VAL A 3 2.109 6.653 -3.859 1.00 72.33 H new ATOM 0 HG23 VAL A 3 2.743 7.641 -5.196 1.00 72.33 H new ATOM 37 N GLU A 4 4.750 6.621 -5.864 1.00 42.00 N ATOM 38 CA GLU A 4 5.834 7.410 -6.437 1.00 42.21 C ATOM 39 C GLU A 4 6.994 7.538 -5.453 1.00 75.40 C ATOM 40 O GLU A 4 7.600 8.600 -5.327 1.00 3.21 O ATOM 41 CB GLU A 4 5.330 8.800 -6.831 1.00 10.12 C ATOM 42 CG GLU A 4 4.854 9.632 -5.651 1.00 61.44 C ATOM 43 CD GLU A 4 4.216 10.939 -6.079 1.00 31.00 C ATOM 44 OE1 GLU A 4 4.960 11.917 -6.302 1.00 23.24 O ATOM 45 OE2 GLU A 4 2.973 10.985 -6.191 1.00 21.43 O ATOM 0 H GLU A 4 4.575 6.800 -4.875 1.00 42.00 H new ATOM 0 HA GLU A 4 6.192 6.895 -7.328 1.00 42.21 H new ATOM 0 HB2 GLU A 4 6.129 9.335 -7.343 1.00 10.12 H new ATOM 0 HB3 GLU A 4 4.511 8.692 -7.543 1.00 10.12 H new ATOM 0 HG2 GLU A 4 4.135 9.054 -5.070 1.00 61.44 H new ATOM 0 HG3 GLU A 4 5.699 9.842 -4.995 1.00 61.44 H new ATOM 52 N ASN A 5 7.294 6.446 -4.758 1.00 23.45 N ATOM 53 CA ASN A 5 8.380 6.435 -3.784 1.00 33.45 C ATOM 54 C ASN A 5 8.062 7.349 -2.605 1.00 11.35 C ATOM 55 O ASN A 5 7.881 8.556 -2.772 1.00 35.33 O ATOM 56 CB ASN A 5 9.689 6.871 -4.443 1.00 44.04 C ATOM 57 CG ASN A 5 9.812 6.372 -5.870 1.00 62.02 C ATOM 58 OD1 ASN A 5 9.499 5.218 -6.165 1.00 43.42 O ATOM 59 ND2 ASN A 5 10.270 7.241 -6.764 1.00 1.35 N ATOM 0 H ASN A 5 6.801 5.558 -4.851 1.00 23.45 H new ATOM 0 HA ASN A 5 8.491 5.416 -3.412 1.00 33.45 H new ATOM 0 HB2 ASN A 5 9.752 7.959 -4.435 1.00 44.04 H new ATOM 0 HB3 ASN A 5 10.529 6.499 -3.857 1.00 44.04 H new ATOM 0 HD21 ASN A 5 10.374 6.962 -7.740 1.00 1.35 H new ATOM 0 HD22 ASN A 5 10.517 8.187 -6.475 1.00 1.35 H new ATOM 66 N CYS A 6 7.996 6.767 -1.412 1.00 25.11 N ATOM 67 CA CYS A 6 7.701 7.528 -0.204 1.00 20.20 C ATOM 68 C CYS A 6 8.635 8.728 -0.075 1.00 55.12 C ATOM 69 O CYS A 6 8.276 9.745 0.518 1.00 1.34 O ATOM 70 CB CYS A 6 7.828 6.634 1.031 1.00 25.20 C ATOM 71 SG CYS A 6 6.237 6.214 1.812 1.00 23.14 S ATOM 0 H CYS A 6 8.143 5.770 -1.256 1.00 25.11 H new ATOM 0 HA CYS A 6 6.677 7.893 -0.276 1.00 20.20 H new ATOM 0 HB2 CYS A 6 8.336 5.712 0.748 1.00 25.20 H new ATOM 0 HB3 CYS A 6 8.460 7.134 1.765 1.00 25.20 H new ATOM 0 HG CYS A 6 5.881 5.016 1.454 1.00 23.14 H new ATOM 76 N ARG A 7 9.833 8.601 -0.636 1.00 11.44 N ATOM 77 CA ARG A 7 10.818 9.675 -0.583 1.00 23.51 C ATOM 78 C ARG A 7 10.269 10.949 -1.218 1.00 62.42 C ATOM 79 O ARG A 7 9.962 11.919 -0.525 1.00 64.21 O ATOM 80 CB ARG A 7 12.104 9.250 -1.295 1.00 3.33 C ATOM 81 CG ARG A 7 13.306 9.147 -0.370 1.00 44.13 C ATOM 82 CD ARG A 7 14.609 9.361 -1.125 1.00 3.24 C ATOM 83 NE ARG A 7 14.852 8.309 -2.108 1.00 32.11 N ATOM 84 CZ ARG A 7 15.178 7.062 -1.785 1.00 0.41 C ATOM 85 NH1 ARG A 7 15.300 6.714 -0.511 1.00 53.24 N ATOM 86 NH2 ARG A 7 15.383 6.161 -2.737 1.00 12.11 N ATOM 0 H ARG A 7 10.145 7.766 -1.132 1.00 11.44 H new ATOM 0 HA ARG A 7 11.040 9.879 0.464 1.00 23.51 H new ATOM 0 HB2 ARG A 7 11.942 8.285 -1.775 1.00 3.33 H new ATOM 0 HB3 ARG A 7 12.325 9.966 -2.086 1.00 3.33 H new ATOM 0 HG2 ARG A 7 13.219 9.887 0.425 1.00 44.13 H new ATOM 0 HG3 ARG A 7 13.317 8.167 0.107 1.00 44.13 H new ATOM 0 HD2 ARG A 7 14.582 10.328 -1.628 1.00 3.24 H new ATOM 0 HD3 ARG A 7 15.437 9.393 -0.417 1.00 3.24 H new ATOM 0 HE ARG A 7 14.767 8.544 -3.097 1.00 32.11 H new ATOM 0 HH11 ARG A 7 15.143 7.404 0.223 1.00 53.24 H new ATOM 0 HH12 ARG A 7 15.550 5.756 -0.266 1.00 53.24 H new ATOM 0 HH21 ARG A 7 15.290 6.425 -3.718 1.00 12.11 H new ATOM 0 HH22 ARG A 7 15.633 5.204 -2.488 1.00 12.11 H new ATOM 100 N LYS A 8 10.148 10.939 -2.541 1.00 62.04 N ATOM 101 CA LYS A 8 9.636 12.092 -3.272 1.00 13.23 C ATOM 102 C LYS A 8 8.166 12.336 -2.943 1.00 23.55 C ATOM 103 O LYS A 8 7.692 13.471 -2.978 1.00 1.33 O ATOM 104 CB LYS A 8 9.804 11.884 -4.778 1.00 61.34 C ATOM 105 CG LYS A 8 10.171 13.151 -5.531 1.00 11.24 C ATOM 106 CD LYS A 8 11.464 12.982 -6.311 1.00 11.34 C ATOM 107 CE LYS A 8 11.468 13.831 -7.573 1.00 22.30 C ATOM 108 NZ LYS A 8 12.840 14.289 -7.929 1.00 32.42 N ATOM 0 H LYS A 8 10.398 10.144 -3.129 1.00 62.04 H new ATOM 0 HA LYS A 8 10.209 12.967 -2.967 1.00 13.23 H new ATOM 0 HB2 LYS A 8 10.576 11.134 -4.949 1.00 61.34 H new ATOM 0 HB3 LYS A 8 8.876 11.485 -5.187 1.00 61.34 H new ATOM 0 HG2 LYS A 8 9.364 13.415 -6.215 1.00 11.24 H new ATOM 0 HG3 LYS A 8 10.275 13.976 -4.827 1.00 11.24 H new ATOM 0 HD2 LYS A 8 12.309 13.260 -5.681 1.00 11.34 H new ATOM 0 HD3 LYS A 8 11.596 11.933 -6.576 1.00 11.34 H new ATOM 0 HE2 LYS A 8 11.051 13.255 -8.399 1.00 22.30 H new ATOM 0 HE3 LYS A 8 10.822 14.697 -7.430 1.00 22.30 H new ATOM 0 HZ1 LYS A 8 12.800 14.864 -8.794 1.00 32.42 H new ATOM 0 HZ2 LYS A 8 13.228 14.860 -7.151 1.00 32.42 H new ATOM 0 HZ3 LYS A 8 13.451 13.463 -8.090 1.00 32.42 H new ATOM 122 N TYR A 9 7.451 11.263 -2.622 1.00 3.03 N ATOM 123 CA TYR A 9 6.036 11.360 -2.287 1.00 55.41 C ATOM 124 C TYR A 9 5.827 12.225 -1.047 1.00 71.33 C ATOM 125 O TYR A 9 4.883 13.012 -0.976 1.00 52.13 O ATOM 126 CB TYR A 9 5.448 9.967 -2.056 1.00 14.30 C ATOM 127 CG TYR A 9 4.096 9.985 -1.379 1.00 12.31 C ATOM 128 CD1 TYR A 9 2.955 10.370 -2.072 1.00 51.34 C ATOM 129 CD2 TYR A 9 3.959 9.618 -0.046 1.00 4.31 C ATOM 130 CE1 TYR A 9 1.718 10.389 -1.458 1.00 13.02 C ATOM 131 CE2 TYR A 9 2.726 9.632 0.576 1.00 1.53 C ATOM 132 CZ TYR A 9 1.608 10.019 -0.134 1.00 24.23 C ATOM 133 OH TYR A 9 0.378 10.036 0.483 1.00 63.41 O ATOM 0 H TYR A 9 7.829 10.316 -2.587 1.00 3.03 H new ATOM 0 HA TYR A 9 5.522 11.829 -3.126 1.00 55.41 H new ATOM 0 HB2 TYR A 9 5.358 9.456 -3.015 1.00 14.30 H new ATOM 0 HB3 TYR A 9 6.141 9.385 -1.449 1.00 14.30 H new ATOM 0 HD1 TYR A 9 3.037 10.660 -3.109 1.00 51.34 H new ATOM 0 HD2 TYR A 9 4.832 9.316 0.514 1.00 4.31 H new ATOM 0 HE1 TYR A 9 0.842 10.692 -2.012 1.00 13.02 H new ATOM 0 HE2 TYR A 9 2.637 9.342 1.612 1.00 1.53 H new ATOM 0 HH TYR A 9 0.475 9.747 1.414 1.00 63.41 H new ATOM 143 N CYS A 10 6.716 12.072 -0.072 1.00 11.35 N ATOM 144 CA CYS A 10 6.632 12.837 1.167 1.00 51.55 C ATOM 145 C CYS A 10 7.412 14.144 1.052 1.00 11.14 C ATOM 146 O CYS A 10 6.980 15.181 1.554 1.00 1.44 O ATOM 147 CB CYS A 10 7.167 12.012 2.338 1.00 21.12 C ATOM 148 SG CYS A 10 6.243 12.239 3.891 1.00 13.04 S ATOM 0 H CYS A 10 7.503 11.425 -0.115 1.00 11.35 H new ATOM 0 HA CYS A 10 5.584 13.074 1.348 1.00 51.55 H new ATOM 0 HB2 CYS A 10 7.145 10.957 2.065 1.00 21.12 H new ATOM 0 HB3 CYS A 10 8.211 12.275 2.507 1.00 21.12 H new ATOM 153 N GLN A 11 8.562 14.084 0.389 1.00 51.23 N ATOM 154 CA GLN A 11 9.402 15.262 0.209 1.00 11.42 C ATOM 155 C GLN A 11 8.633 16.378 -0.492 1.00 20.52 C ATOM 156 O GLN A 11 8.967 17.555 -0.357 1.00 61.23 O ATOM 157 CB GLN A 11 10.653 14.905 -0.596 1.00 13.23 C ATOM 158 CG GLN A 11 11.684 14.121 0.199 1.00 4.33 C ATOM 159 CD GLN A 11 12.496 13.179 -0.668 1.00 3.15 C ATOM 160 OE1 GLN A 11 12.286 13.094 -1.878 1.00 32.33 O ATOM 161 NE2 GLN A 11 13.431 12.465 -0.052 1.00 2.15 N ATOM 0 H GLN A 11 8.933 13.233 -0.032 1.00 51.23 H new ATOM 0 HA GLN A 11 9.702 15.616 1.195 1.00 11.42 H new ATOM 0 HB2 GLN A 11 10.359 14.322 -1.469 1.00 13.23 H new ATOM 0 HB3 GLN A 11 11.112 15.822 -0.965 1.00 13.23 H new ATOM 0 HG2 GLN A 11 12.356 14.817 0.701 1.00 4.33 H new ATOM 0 HG3 GLN A 11 11.179 13.548 0.977 1.00 4.33 H new ATOM 0 HE21 GLN A 11 13.571 12.567 0.953 1.00 2.15 H new ATOM 0 HE22 GLN A 11 14.009 11.815 -0.584 1.00 2.15 H new ATOM 170 N ASP A 12 7.603 15.999 -1.240 1.00 33.10 N ATOM 171 CA ASP A 12 6.785 16.967 -1.962 1.00 45.20 C ATOM 172 C ASP A 12 5.786 17.640 -1.026 1.00 70.22 C ATOM 173 O ASP A 12 5.271 18.718 -1.322 1.00 13.32 O ATOM 174 CB ASP A 12 6.045 16.284 -3.113 1.00 43.21 C ATOM 175 CG ASP A 12 5.697 17.248 -4.230 1.00 54.11 C ATOM 176 OD1 ASP A 12 5.922 18.464 -4.056 1.00 63.21 O ATOM 177 OD2 ASP A 12 5.197 16.787 -5.278 1.00 22.01 O ATOM 0 H ASP A 12 7.314 15.028 -1.362 1.00 33.10 H new ATOM 0 HA ASP A 12 7.446 17.732 -2.369 1.00 45.20 H new ATOM 0 HB2 ASP A 12 6.662 15.479 -3.511 1.00 43.21 H new ATOM 0 HB3 ASP A 12 5.131 15.827 -2.733 1.00 43.21 H new ATOM 182 N LYS A 13 5.515 16.996 0.104 1.00 62.41 N ATOM 183 CA LYS A 13 4.578 17.530 1.084 1.00 13.32 C ATOM 184 C LYS A 13 5.299 17.923 2.369 1.00 24.25 C ATOM 185 O LYS A 13 4.667 18.268 3.367 1.00 45.10 O ATOM 186 CB LYS A 13 3.488 16.501 1.393 1.00 61.14 C ATOM 187 CG LYS A 13 4.015 15.085 1.547 1.00 62.21 C ATOM 188 CD LYS A 13 2.885 14.086 1.731 1.00 50.03 C ATOM 189 CE LYS A 13 1.969 14.051 0.517 1.00 63.23 C ATOM 190 NZ LYS A 13 0.740 14.865 0.725 1.00 30.14 N ATOM 0 H LYS A 13 5.932 16.102 0.364 1.00 62.41 H new ATOM 0 HA LYS A 13 4.117 18.422 0.659 1.00 13.32 H new ATOM 0 HB2 LYS A 13 2.976 16.791 2.310 1.00 61.14 H new ATOM 0 HB3 LYS A 13 2.746 16.519 0.595 1.00 61.14 H new ATOM 0 HG2 LYS A 13 4.600 14.816 0.668 1.00 62.21 H new ATOM 0 HG3 LYS A 13 4.687 15.037 2.404 1.00 62.21 H new ATOM 0 HD2 LYS A 13 3.300 13.093 1.904 1.00 50.03 H new ATOM 0 HD3 LYS A 13 2.307 14.348 2.617 1.00 50.03 H new ATOM 0 HE2 LYS A 13 2.507 14.423 -0.355 1.00 63.23 H new ATOM 0 HE3 LYS A 13 1.689 13.019 0.303 1.00 63.23 H new ATOM 0 HZ1 LYS A 13 0.442 15.281 -0.180 1.00 30.14 H new ATOM 0 HZ2 LYS A 13 -0.020 14.258 1.094 1.00 30.14 H new ATOM 0 HZ3 LYS A 13 0.938 15.625 1.407 1.00 30.14 H new ATOM 204 N GLY A 14 6.628 17.869 2.338 1.00 74.45 N ATOM 205 CA GLY A 14 7.413 18.223 3.506 1.00 73.54 C ATOM 206 C GLY A 14 8.006 17.010 4.195 1.00 75.31 C ATOM 207 O GLY A 14 7.351 16.375 5.021 1.00 13.45 O ATOM 0 H GLY A 14 7.174 17.586 1.524 1.00 74.45 H new ATOM 0 HA2 GLY A 14 8.216 18.897 3.209 1.00 73.54 H new ATOM 0 HA3 GLY A 14 6.784 18.767 4.211 1.00 73.54 H new ATOM 211 N ALA A 15 9.248 16.685 3.853 1.00 3.33 N ATOM 212 CA ALA A 15 9.929 15.541 4.445 1.00 22.34 C ATOM 213 C ALA A 15 11.348 15.405 3.903 1.00 1.34 C ATOM 214 O ALA A 15 11.583 15.563 2.705 1.00 14.22 O ATOM 215 CB ALA A 15 9.140 14.266 4.188 1.00 71.33 C ATOM 0 H ALA A 15 9.803 17.198 3.168 1.00 3.33 H new ATOM 0 HA ALA A 15 9.993 15.705 5.521 1.00 22.34 H new ATOM 0 HB1 ALA A 15 9.661 13.419 4.636 1.00 71.33 H new ATOM 0 HB2 ALA A 15 8.148 14.357 4.630 1.00 71.33 H new ATOM 0 HB3 ALA A 15 9.046 14.107 3.114 1.00 71.33 H new ATOM 221 N ARG A 16 12.291 15.113 4.793 1.00 21.11 N ATOM 222 CA ARG A 16 13.687 14.958 4.404 1.00 45.54 C ATOM 223 C ARG A 16 13.900 13.650 3.648 1.00 33.33 C ATOM 224 O ARG A 16 14.599 13.612 2.637 1.00 23.31 O ATOM 225 CB ARG A 16 14.591 15.000 5.637 1.00 31.25 C ATOM 226 CG ARG A 16 15.477 16.233 5.702 1.00 10.04 C ATOM 227 CD ARG A 16 14.894 17.290 6.628 1.00 61.24 C ATOM 228 NE ARG A 16 15.217 18.643 6.185 1.00 51.44 N ATOM 229 CZ ARG A 16 14.622 19.733 6.657 1.00 20.14 C ATOM 230 NH1 ARG A 16 13.679 19.628 7.583 1.00 12.43 N ATOM 231 NH2 ARG A 16 14.971 20.930 6.204 1.00 13.33 N ATOM 0 H ARG A 16 12.113 14.979 5.788 1.00 21.11 H new ATOM 0 HA ARG A 16 13.947 15.785 3.744 1.00 45.54 H new ATOM 0 HB2 ARG A 16 13.971 14.961 6.533 1.00 31.25 H new ATOM 0 HB3 ARG A 16 15.220 14.110 5.646 1.00 31.25 H new ATOM 0 HG2 ARG A 16 16.470 15.951 6.050 1.00 10.04 H new ATOM 0 HG3 ARG A 16 15.596 16.650 4.702 1.00 10.04 H new ATOM 0 HD2 ARG A 16 13.811 17.173 6.676 1.00 61.24 H new ATOM 0 HD3 ARG A 16 15.276 17.138 7.638 1.00 61.24 H new ATOM 0 HE ARG A 16 15.939 18.758 5.474 1.00 51.44 H new ATOM 0 HH11 ARG A 16 13.409 18.709 7.934 1.00 12.43 H new ATOM 0 HH12 ARG A 16 13.223 20.466 7.944 1.00 12.43 H new ATOM 0 HH21 ARG A 16 15.697 21.014 5.492 1.00 13.33 H new ATOM 0 HH22 ARG A 16 14.513 21.766 6.567 1.00 13.33 H new ATOM 245 N ASN A 17 13.291 12.579 4.147 1.00 32.05 N ATOM 246 CA ASN A 17 13.414 11.268 3.521 1.00 71.14 C ATOM 247 C ASN A 17 12.119 10.474 3.662 1.00 71.33 C ATOM 248 O ASN A 17 11.191 10.897 4.350 1.00 72.44 O ATOM 249 CB ASN A 17 14.574 10.489 4.144 1.00 72.44 C ATOM 250 CG ASN A 17 15.172 9.477 3.185 1.00 50.43 C ATOM 251 OD1 ASN A 17 14.732 8.229 3.291 1.00 43.11 O flip ATOM 252 ND2 ASN A 17 16.019 9.815 2.358 1.00 20.13 N flip ATOM 0 H ASN A 17 12.707 12.594 4.983 1.00 32.05 H new ATOM 0 HA ASN A 17 13.614 11.417 2.460 1.00 71.14 H new ATOM 0 HB2 ASN A 17 15.349 11.187 4.461 1.00 72.44 H new ATOM 0 HB3 ASN A 17 14.224 9.975 5.039 1.00 72.44 H new ATOM 0 HD21 ASN A 17 16.328 10.786 2.312 1.00 20.13 H new ATOM 0 HD22 ASN A 17 16.412 9.124 1.719 1.00 20.13 H new ATOM 259 N GLY A 18 12.065 9.319 3.005 1.00 33.31 N ATOM 260 CA GLY A 18 10.880 8.483 3.070 1.00 10.15 C ATOM 261 C GLY A 18 11.077 7.144 2.388 1.00 33.24 C ATOM 262 O GLY A 18 11.853 7.030 1.440 1.00 71.45 O ATOM 0 H GLY A 18 12.820 8.947 2.429 1.00 33.31 H new ATOM 0 HA2 GLY A 18 10.611 8.320 4.114 1.00 10.15 H new ATOM 0 HA3 GLY A 18 10.045 9.005 2.604 1.00 10.15 H new ATOM 266 N LYS A 19 10.373 6.126 2.873 1.00 64.02 N ATOM 267 CA LYS A 19 10.474 4.787 2.305 1.00 73.13 C ATOM 268 C LYS A 19 9.218 3.974 2.604 1.00 64.44 C ATOM 269 O LYS A 19 8.308 4.446 3.284 1.00 14.14 O ATOM 270 CB LYS A 19 11.705 4.066 2.859 1.00 51.41 C ATOM 271 CG LYS A 19 12.335 4.768 4.050 1.00 63.43 C ATOM 272 CD LYS A 19 13.552 4.014 4.561 1.00 52.13 C ATOM 273 CE LYS A 19 13.153 2.739 5.288 1.00 51.04 C ATOM 274 NZ LYS A 19 14.259 1.742 5.307 1.00 41.31 N ATOM 0 H LYS A 19 9.726 6.203 3.658 1.00 64.02 H new ATOM 0 HA LYS A 19 10.575 4.885 1.224 1.00 73.13 H new ATOM 0 HB2 LYS A 19 11.423 3.055 3.151 1.00 51.41 H new ATOM 0 HB3 LYS A 19 12.448 3.973 2.067 1.00 51.41 H new ATOM 0 HG2 LYS A 19 12.625 5.779 3.766 1.00 63.43 H new ATOM 0 HG3 LYS A 19 11.600 4.860 4.850 1.00 63.43 H new ATOM 0 HD2 LYS A 19 14.206 3.768 3.725 1.00 52.13 H new ATOM 0 HD3 LYS A 19 14.122 4.655 5.234 1.00 52.13 H new ATOM 0 HE2 LYS A 19 12.863 2.980 6.311 1.00 51.04 H new ATOM 0 HE3 LYS A 19 12.279 2.303 4.804 1.00 51.04 H new ATOM 0 HZ1 LYS A 19 13.947 0.887 5.811 1.00 41.31 H new ATOM 0 HZ2 LYS A 19 14.519 1.493 4.331 1.00 41.31 H new ATOM 0 HZ3 LYS A 19 15.084 2.148 5.792 1.00 41.31 H new ATOM 288 N CYS A 20 9.177 2.748 2.092 1.00 40.13 N ATOM 289 CA CYS A 20 8.034 1.868 2.304 1.00 3.12 C ATOM 290 C CYS A 20 8.230 1.015 3.554 1.00 20.40 C ATOM 291 O CYS A 20 9.355 0.651 3.899 1.00 35.35 O ATOM 292 CB CYS A 20 7.824 0.967 1.086 1.00 43.03 C ATOM 293 SG CYS A 20 6.515 1.539 -0.045 1.00 23.31 S ATOM 0 H CYS A 20 9.923 2.342 1.527 1.00 40.13 H new ATOM 0 HA CYS A 20 7.149 2.489 2.444 1.00 3.12 H new ATOM 0 HB2 CYS A 20 8.761 0.896 0.534 1.00 43.03 H new ATOM 0 HB3 CYS A 20 7.579 -0.038 1.429 1.00 43.03 H new ATOM 0 HG CYS A 20 6.833 1.231 -1.267 1.00 23.31 H new ATOM 298 N ILE A 21 7.128 0.699 4.227 1.00 44.33 N ATOM 299 CA ILE A 21 7.179 -0.112 5.437 1.00 53.04 C ATOM 300 C ILE A 21 6.103 -1.192 5.419 1.00 33.41 C ATOM 301 O ILE A 21 5.106 -1.078 4.707 1.00 30.32 O ATOM 302 CB ILE A 21 7.004 0.751 6.701 1.00 71.55 C ATOM 303 CG1 ILE A 21 7.377 -0.053 7.948 1.00 12.22 C ATOM 304 CG2 ILE A 21 5.574 1.260 6.800 1.00 10.51 C ATOM 305 CD1 ILE A 21 8.033 0.778 9.028 1.00 3.51 C ATOM 0 H ILE A 21 6.190 0.992 3.955 1.00 44.33 H new ATOM 0 HA ILE A 21 8.162 -0.582 5.462 1.00 53.04 H new ATOM 0 HB ILE A 21 7.671 1.611 6.633 1.00 71.55 H new ATOM 0 HG12 ILE A 21 6.478 -0.517 8.354 1.00 12.22 H new ATOM 0 HG13 ILE A 21 8.051 -0.860 7.662 1.00 12.22 H new ATOM 0 HG21 ILE A 21 5.466 1.868 7.698 1.00 10.51 H new ATOM 0 HG22 ILE A 21 5.341 1.864 5.923 1.00 10.51 H new ATOM 0 HG23 ILE A 21 4.889 0.414 6.850 1.00 10.51 H new ATOM 0 HD11 ILE A 21 8.270 0.143 9.882 1.00 3.51 H new ATOM 0 HD12 ILE A 21 8.950 1.221 8.640 1.00 3.51 H new ATOM 0 HD13 ILE A 21 7.352 1.569 9.342 1.00 3.51 H new ATOM 317 N ASN A 22 6.311 -2.240 6.210 1.00 62.34 N ATOM 318 CA ASN A 22 5.358 -3.342 6.286 1.00 0.52 C ATOM 319 C ASN A 22 3.924 -2.821 6.287 1.00 40.32 C ATOM 320 O ASN A 22 3.140 -3.129 5.389 1.00 22.42 O ATOM 321 CB ASN A 22 5.610 -4.175 7.544 1.00 23.20 C ATOM 322 CG ASN A 22 5.937 -5.621 7.224 1.00 70.05 C ATOM 323 OD1 ASN A 22 7.019 -6.111 7.546 1.00 3.34 O ATOM 324 ND2 ASN A 22 5.000 -6.312 6.585 1.00 53.43 N ATOM 0 H ASN A 22 7.131 -2.349 6.807 1.00 62.34 H new ATOM 0 HA ASN A 22 5.497 -3.972 5.407 1.00 0.52 H new ATOM 0 HB2 ASN A 22 6.432 -3.736 8.109 1.00 23.20 H new ATOM 0 HB3 ASN A 22 4.728 -4.138 8.184 1.00 23.20 H new ATOM 0 HD21 ASN A 22 5.163 -7.289 6.342 1.00 53.43 H new ATOM 0 HD22 ASN A 22 4.117 -5.866 6.337 1.00 53.43 H new ATOM 331 N SER A 23 3.588 -2.029 7.300 1.00 44.50 N ATOM 332 CA SER A 23 2.248 -1.467 7.420 1.00 50.14 C ATOM 333 C SER A 23 1.816 -0.809 6.113 1.00 71.24 C ATOM 334 O SER A 23 0.674 -0.956 5.679 1.00 11.12 O ATOM 335 CB SER A 23 2.200 -0.446 8.558 1.00 54.21 C ATOM 336 OG SER A 23 1.160 -0.750 9.472 1.00 43.11 O ATOM 0 H SER A 23 4.226 -1.762 8.050 1.00 44.50 H new ATOM 0 HA SER A 23 1.558 -2.281 7.643 1.00 50.14 H new ATOM 0 HB2 SER A 23 3.156 -0.434 9.081 1.00 54.21 H new ATOM 0 HB3 SER A 23 2.048 0.553 8.149 1.00 54.21 H new ATOM 0 HG SER A 23 1.151 -0.084 10.191 1.00 43.11 H new ATOM 342 N ASN A 24 2.739 -0.083 5.489 1.00 34.34 N ATOM 343 CA ASN A 24 2.454 0.598 4.232 1.00 41.21 C ATOM 344 C ASN A 24 3.616 1.500 3.827 1.00 41.11 C ATOM 345 O ASN A 24 4.418 1.148 2.961 1.00 34.41 O ATOM 346 CB ASN A 24 1.172 1.424 4.354 1.00 74.31 C ATOM 347 CG ASN A 24 0.009 0.799 3.607 1.00 51.53 C ATOM 348 OD1 ASN A 24 0.056 -0.371 3.230 1.00 71.54 O ATOM 349 ND2 ASN A 24 -1.042 1.581 3.389 1.00 14.02 N ATOM 0 H ASN A 24 3.690 0.048 5.834 1.00 34.34 H new ATOM 0 HA ASN A 24 2.318 -0.159 3.460 1.00 41.21 H new ATOM 0 HB2 ASN A 24 0.910 1.530 5.407 1.00 74.31 H new ATOM 0 HB3 ASN A 24 1.351 2.427 3.968 1.00 74.31 H new ATOM 0 HD21 ASN A 24 -1.854 1.217 2.891 1.00 14.02 H new ATOM 0 HD22 ASN A 24 -1.037 2.546 3.720 1.00 14.02 H new ATOM 356 N CYS A 25 3.702 2.666 4.459 1.00 35.44 N ATOM 357 CA CYS A 25 4.765 3.619 4.166 1.00 13.15 C ATOM 358 C CYS A 25 5.122 4.433 5.407 1.00 43.23 C ATOM 359 O CYS A 25 4.367 4.468 6.379 1.00 51.44 O ATOM 360 CB CYS A 25 4.341 4.555 3.033 1.00 13.32 C ATOM 361 SG CYS A 25 5.629 4.830 1.774 1.00 34.23 S ATOM 0 H CYS A 25 3.047 2.973 5.178 1.00 35.44 H new ATOM 0 HA CYS A 25 5.646 3.059 3.854 1.00 13.15 H new ATOM 0 HB2 CYS A 25 3.456 4.143 2.548 1.00 13.32 H new ATOM 0 HB3 CYS A 25 4.053 5.516 3.459 1.00 13.32 H new ATOM 0 HG CYS A 25 5.774 6.106 1.573 1.00 34.23 H new ATOM 366 N HIS A 26 6.279 5.087 5.366 1.00 61.34 N ATOM 367 CA HIS A 26 6.737 5.902 6.485 1.00 30.43 C ATOM 368 C HIS A 26 7.791 6.907 6.031 1.00 74.05 C ATOM 369 O HIS A 26 8.748 6.550 5.343 1.00 3.44 O ATOM 370 CB HIS A 26 7.307 5.013 7.591 1.00 62.51 C ATOM 371 CG HIS A 26 8.557 4.289 7.193 1.00 1.51 C ATOM 372 ND1 HIS A 26 8.739 3.733 5.945 1.00 65.41 N ATOM 373 CD2 HIS A 26 9.691 4.035 7.886 1.00 5.24 C ATOM 374 CE1 HIS A 26 9.931 3.165 5.888 1.00 3.42 C ATOM 375 NE2 HIS A 26 10.529 3.335 7.053 1.00 5.45 N ATOM 0 H HIS A 26 6.916 5.068 4.570 1.00 61.34 H new ATOM 0 HA HIS A 26 5.881 6.452 6.875 1.00 30.43 H new ATOM 0 HB2 HIS A 26 7.516 5.626 8.468 1.00 62.51 H new ATOM 0 HB3 HIS A 26 6.552 4.284 7.885 1.00 62.51 H new ATOM 0 HD1 HIS A 26 8.060 3.756 5.184 1.00 65.41 H new ATOM 0 HD2 HIS A 26 9.899 4.328 8.905 1.00 5.24 H new ATOM 0 HE1 HIS A 26 10.345 2.650 5.034 1.00 3.42 H new ATOM 383 N CYS A 27 7.607 8.165 6.417 1.00 21.14 N ATOM 384 CA CYS A 27 8.540 9.223 6.049 1.00 23.40 C ATOM 385 C CYS A 27 9.548 9.473 7.167 1.00 22.42 C ATOM 386 O CYS A 27 9.505 8.824 8.213 1.00 70.22 O ATOM 387 CB CYS A 27 7.782 10.513 5.733 1.00 11.32 C ATOM 388 SG CYS A 27 6.325 10.277 4.665 1.00 11.34 S ATOM 0 H CYS A 27 6.819 8.477 6.985 1.00 21.14 H new ATOM 0 HA CYS A 27 9.083 8.901 5.160 1.00 23.40 H new ATOM 0 HB2 CYS A 27 7.463 10.973 6.668 1.00 11.32 H new ATOM 0 HB3 CYS A 27 8.464 11.213 5.250 1.00 11.32 H new ATOM 393 N TYR A 28 10.454 10.417 6.939 1.00 30.01 N ATOM 394 CA TYR A 28 11.474 10.752 7.926 1.00 62.35 C ATOM 395 C TYR A 28 11.754 12.251 7.932 1.00 3.43 C ATOM 396 O TYR A 28 12.177 12.820 6.925 1.00 11.24 O ATOM 397 CB TYR A 28 12.764 9.982 7.637 1.00 2.02 C ATOM 398 CG TYR A 28 12.670 8.505 7.945 1.00 33.24 C ATOM 399 CD1 TYR A 28 12.021 7.634 7.078 1.00 42.42 C ATOM 400 CD2 TYR A 28 13.228 7.979 9.104 1.00 13.52 C ATOM 401 CE1 TYR A 28 11.932 6.284 7.355 1.00 13.04 C ATOM 402 CE2 TYR A 28 13.144 6.630 9.389 1.00 3.42 C ATOM 403 CZ TYR A 28 12.495 5.787 8.512 1.00 61.21 C ATOM 404 OH TYR A 28 12.409 4.443 8.793 1.00 73.51 O ATOM 0 H TYR A 28 10.503 10.964 6.079 1.00 30.01 H new ATOM 0 HA TYR A 28 11.100 10.467 8.909 1.00 62.35 H new ATOM 0 HB2 TYR A 28 13.026 10.109 6.587 1.00 2.02 H new ATOM 0 HB3 TYR A 28 13.575 10.416 8.222 1.00 2.02 H new ATOM 0 HD1 TYR A 28 11.578 8.020 6.172 1.00 42.42 H new ATOM 0 HD2 TYR A 28 13.736 8.636 9.794 1.00 13.52 H new ATOM 0 HE1 TYR A 28 11.425 5.621 6.670 1.00 13.04 H new ATOM 0 HE2 TYR A 28 13.584 6.238 10.294 1.00 3.42 H new ATOM 0 HH TYR A 28 12.095 3.962 7.999 1.00 73.51 H new ATOM 414 N TYR A 29 11.516 12.886 9.075 1.00 61.32 N ATOM 415 CA TYR A 29 11.740 14.320 9.214 1.00 24.41 C ATOM 416 C TYR A 29 13.086 14.599 9.877 1.00 71.30 C ATOM 417 O TYR A 29 13.291 15.659 10.465 1.00 11.21 O ATOM 418 CB TYR A 29 10.615 14.956 10.031 1.00 11.14 C ATOM 419 CG TYR A 29 9.234 14.504 9.615 1.00 74.14 C ATOM 420 CD1 TYR A 29 8.893 14.391 8.272 1.00 4.13 C ATOM 421 CD2 TYR A 29 8.269 14.188 10.564 1.00 51.54 C ATOM 422 CE1 TYR A 29 7.632 13.979 7.887 1.00 4.12 C ATOM 423 CE2 TYR A 29 7.006 13.774 10.188 1.00 53.23 C ATOM 424 CZ TYR A 29 6.692 13.672 8.848 1.00 22.44 C ATOM 425 OH TYR A 29 5.435 13.259 8.469 1.00 43.51 O ATOM 0 H TYR A 29 11.168 12.430 9.918 1.00 61.32 H new ATOM 0 HA TYR A 29 11.749 14.759 8.217 1.00 24.41 H new ATOM 0 HB2 TYR A 29 10.764 14.719 11.084 1.00 11.14 H new ATOM 0 HB3 TYR A 29 10.677 16.040 9.937 1.00 11.14 H new ATOM 0 HD1 TYR A 29 9.627 14.630 7.516 1.00 4.13 H new ATOM 0 HD2 TYR A 29 8.511 14.268 11.614 1.00 51.54 H new ATOM 0 HE1 TYR A 29 7.384 13.898 6.839 1.00 4.12 H new ATOM 0 HE2 TYR A 29 6.268 13.531 10.939 1.00 53.23 H new ATOM 0 HH TYR A 29 4.895 13.082 9.267 1.00 43.51 H new TER 435 TYR A 29