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= -2.82 K(o=-3,f=-10!) USER MOD Set 1.2: A 28 TYR OH : rot 10:sc= -0.131 USER MOD Set 2.1: A 2 CYS SG : rot 43:sc= -25.1! USER MOD Set 2.2: A 6 CYS SG : rot 115:sc= -21.1! USER MOD Set 2.3: A 20 CYS SG : rot 115:sc= -21.4! USER MOD Set 2.4: A 25 CYS SG : rot -87:sc= -20.4! USER MOD Single : A 1 ALA N :NH3+ -110:sc= 0.116 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.475 K(o=-0.48,f=-1) 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= -3.36 K(o=-3.4,f=-8.9!) USER MOD Single : A 13 LYS NZ :NH3+ 150:sc= -0.0329 (180deg=-0.368) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.168 F(o=-1.8!,f=-0.17) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.258 K(o=-0.26,f=-1) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.32 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 0.911 0.346 -0.101 1.00 14.11 N ATOM 2 CA ALA A 1 1.838 0.203 -1.216 1.00 24.22 C ATOM 3 C ALA A 1 2.400 1.556 -1.640 1.00 23.51 C ATOM 4 O ALA A 1 1.975 2.599 -1.144 1.00 14.20 O ATOM 5 CB ALA A 1 1.151 -0.477 -2.391 1.00 31.14 C ATOM 0 H1 ALA A 1 1.337 -0.055 0.759 1.00 14.11 H new ATOM 0 H2 ALA A 1 0.705 1.354 0.052 1.00 14.11 H new ATOM 0 H3 ALA A 1 0.028 -0.158 -0.317 1.00 14.11 H new ATOM 0 HA ALA A 1 2.670 -0.420 -0.886 1.00 24.22 H new ATOM 0 HB1 ALA A 1 1.856 -0.577 -3.216 1.00 31.14 H new ATOM 0 HB2 ALA A 1 0.805 -1.465 -2.088 1.00 31.14 H new ATOM 0 HB3 ALA A 1 0.300 0.123 -2.712 1.00 31.14 H new ATOM 11 N CYS A 2 3.359 1.531 -2.559 1.00 61.25 N ATOM 12 CA CYS A 2 3.981 2.755 -3.050 1.00 32.21 C ATOM 13 C CYS A 2 3.484 3.093 -4.452 1.00 52.15 C ATOM 14 O CYS A 2 3.211 2.203 -5.258 1.00 23.10 O ATOM 15 CB CYS A 2 5.504 2.610 -3.058 1.00 11.44 C ATOM 16 SG CYS A 2 6.228 2.279 -1.419 1.00 53.30 S ATOM 0 H CYS A 2 3.723 0.676 -2.979 1.00 61.25 H new ATOM 0 HA CYS A 2 3.704 3.568 -2.379 1.00 32.21 H new ATOM 0 HB2 CYS A 2 5.778 1.800 -3.734 1.00 11.44 H new ATOM 0 HB3 CYS A 2 5.943 3.523 -3.460 1.00 11.44 H new ATOM 0 HG CYS A 2 5.498 1.406 -0.791 1.00 53.30 H new ATOM 21 N VAL A 3 3.368 4.386 -4.738 1.00 5.45 N ATOM 22 CA VAL A 3 2.906 4.843 -6.043 1.00 11.34 C ATOM 23 C VAL A 3 3.978 5.667 -6.748 1.00 75.20 C ATOM 24 O VAL A 3 4.145 5.574 -7.963 1.00 63.54 O ATOM 25 CB VAL A 3 1.623 5.687 -5.920 1.00 4.34 C ATOM 26 CG1 VAL A 3 0.461 4.827 -5.449 1.00 73.23 C ATOM 27 CG2 VAL A 3 1.846 6.859 -4.976 1.00 10.34 C ATOM 0 H VAL A 3 3.588 5.136 -4.083 1.00 5.45 H new ATOM 0 HA VAL A 3 2.691 3.952 -6.633 1.00 11.34 H new ATOM 0 HB VAL A 3 1.374 6.084 -6.904 1.00 4.34 H new ATOM 0 HG11 VAL A 3 -0.436 5.440 -5.368 1.00 73.23 H new ATOM 0 HG12 VAL A 3 0.288 4.024 -6.166 1.00 73.23 H new ATOM 0 HG13 VAL A 3 0.697 4.399 -4.475 1.00 73.23 H new ATOM 0 HG21 VAL A 3 0.930 7.445 -4.901 1.00 10.34 H new ATOM 0 HG22 VAL A 3 2.120 6.485 -3.990 1.00 10.34 H new ATOM 0 HG23 VAL A 3 2.648 7.488 -5.361 1.00 10.34 H new ATOM 37 N GLU A 4 4.700 6.473 -5.976 1.00 65.44 N ATOM 38 CA GLU A 4 5.756 7.313 -6.529 1.00 3.14 C ATOM 39 C GLU A 4 6.903 7.470 -5.534 1.00 62.52 C ATOM 40 O GLU A 4 7.485 8.546 -5.406 1.00 62.22 O ATOM 41 CB GLU A 4 5.200 8.689 -6.903 1.00 64.41 C ATOM 42 CG GLU A 4 4.712 9.493 -5.710 1.00 41.22 C ATOM 43 CD GLU A 4 3.979 10.756 -6.119 1.00 0.00 C ATOM 44 OE1 GLU A 4 3.388 10.769 -7.219 1.00 65.44 O ATOM 45 OE2 GLU A 4 3.996 11.731 -5.339 1.00 51.24 O ATOM 0 H GLU A 4 4.573 6.562 -4.968 1.00 65.44 H new ATOM 0 HA GLU A 4 6.139 6.827 -7.426 1.00 3.14 H new ATOM 0 HB2 GLU A 4 5.974 9.256 -7.420 1.00 64.41 H new ATOM 0 HB3 GLU A 4 4.376 8.560 -7.605 1.00 64.41 H new ATOM 0 HG2 GLU A 4 4.050 8.873 -5.105 1.00 41.22 H new ATOM 0 HG3 GLU A 4 5.563 9.758 -5.082 1.00 41.22 H new ATOM 52 N ASN A 5 7.221 6.387 -4.832 1.00 25.11 N ATOM 53 CA ASN A 5 8.298 6.403 -3.848 1.00 13.32 C ATOM 54 C ASN A 5 7.953 7.323 -2.680 1.00 60.21 C ATOM 55 O ASN A 5 7.802 8.533 -2.852 1.00 33.30 O ATOM 56 CB ASN A 5 9.606 6.856 -4.499 1.00 52.34 C ATOM 57 CG ASN A 5 9.748 6.351 -5.922 1.00 41.53 C ATOM 58 OD1 ASN A 5 9.334 5.237 -6.242 1.00 11.03 O ATOM 59 ND2 ASN A 5 10.337 7.172 -6.785 1.00 33.12 N ATOM 0 H ASN A 5 6.749 5.488 -4.926 1.00 25.11 H new ATOM 0 HA ASN A 5 8.423 5.390 -3.466 1.00 13.32 H new ATOM 0 HB2 ASN A 5 9.652 7.945 -4.496 1.00 52.34 H new ATOM 0 HB3 ASN A 5 10.447 6.500 -3.904 1.00 52.34 H new ATOM 0 HD21 ASN A 5 10.461 6.887 -7.757 1.00 33.12 H new ATOM 0 HD22 ASN A 5 10.665 8.087 -6.476 1.00 33.12 H new ATOM 66 N CYS A 6 7.831 6.741 -1.492 1.00 31.31 N ATOM 67 CA CYS A 6 7.504 7.506 -0.295 1.00 25.02 C ATOM 68 C CYS A 6 8.449 8.694 -0.134 1.00 54.15 C ATOM 69 O CYS A 6 8.077 9.724 0.429 1.00 22.42 O ATOM 70 CB CYS A 6 7.578 6.611 0.944 1.00 43.11 C ATOM 71 SG CYS A 6 5.954 6.177 1.645 1.00 21.15 S ATOM 0 H CYS A 6 7.954 5.741 -1.332 1.00 31.31 H new ATOM 0 HA CYS A 6 6.487 7.884 -0.402 1.00 25.02 H new ATOM 0 HB2 CYS A 6 8.107 5.694 0.686 1.00 43.11 H new ATOM 0 HB3 CYS A 6 8.169 7.115 1.709 1.00 43.11 H new ATOM 0 HG CYS A 6 5.762 4.896 1.535 1.00 21.15 H new ATOM 76 N ARG A 7 9.671 8.543 -0.634 1.00 53.23 N ATOM 77 CA ARG A 7 10.668 9.603 -0.546 1.00 65.50 C ATOM 78 C ARG A 7 10.161 10.884 -1.201 1.00 35.31 C ATOM 79 O ARG A 7 9.901 11.879 -0.524 1.00 42.34 O ATOM 80 CB ARG A 7 11.973 9.160 -1.211 1.00 3.13 C ATOM 81 CG ARG A 7 13.180 9.226 -0.288 1.00 54.14 C ATOM 82 CD ARG A 7 14.478 9.309 -1.075 1.00 4.41 C ATOM 83 NE ARG A 7 14.979 7.989 -1.447 1.00 34.31 N ATOM 84 CZ ARG A 7 16.155 7.786 -2.029 1.00 62.31 C ATOM 85 NH1 ARG A 7 16.949 8.812 -2.304 1.00 35.12 N ATOM 86 NH2 ARG A 7 16.541 6.554 -2.337 1.00 74.12 N ATOM 0 H ARG A 7 9.994 7.697 -1.104 1.00 53.23 H new ATOM 0 HA ARG A 7 10.854 9.805 0.509 1.00 65.50 H new ATOM 0 HB2 ARG A 7 11.858 8.138 -1.573 1.00 3.13 H new ATOM 0 HB3 ARG A 7 12.158 9.788 -2.083 1.00 3.13 H new ATOM 0 HG2 ARG A 7 13.093 10.094 0.365 1.00 54.14 H new ATOM 0 HG3 ARG A 7 13.198 8.345 0.353 1.00 54.14 H new ATOM 0 HD2 ARG A 7 14.319 9.903 -1.975 1.00 4.41 H new ATOM 0 HD3 ARG A 7 15.230 9.827 -0.480 1.00 4.41 H new ATOM 0 HE ARG A 7 14.393 7.178 -1.249 1.00 34.31 H new ATOM 0 HH11 ARG A 7 16.657 9.760 -2.068 1.00 35.12 H new ATOM 0 HH12 ARG A 7 17.852 8.653 -2.751 1.00 35.12 H new ATOM 0 HH21 ARG A 7 15.934 5.762 -2.127 1.00 74.12 H new ATOM 0 HH22 ARG A 7 17.445 6.399 -2.784 1.00 74.12 H new ATOM 100 N LYS A 8 10.021 10.852 -2.522 1.00 21.32 N ATOM 101 CA LYS A 8 9.544 12.009 -3.270 1.00 33.14 C ATOM 102 C LYS A 8 8.081 12.298 -2.950 1.00 35.44 C ATOM 103 O LYS A 8 7.651 13.452 -2.950 1.00 21.41 O ATOM 104 CB LYS A 8 9.712 11.775 -4.773 1.00 14.33 C ATOM 105 CG LYS A 8 10.091 13.027 -5.544 1.00 52.52 C ATOM 106 CD LYS A 8 11.206 12.753 -6.539 1.00 51.21 C ATOM 107 CE LYS A 8 11.980 14.020 -6.872 1.00 71.50 C ATOM 108 NZ LYS A 8 13.014 13.779 -7.916 1.00 51.24 N ATOM 0 H LYS A 8 10.231 10.036 -3.097 1.00 21.32 H new ATOM 0 HA LYS A 8 10.140 12.873 -2.974 1.00 33.14 H new ATOM 0 HB2 LYS A 8 10.478 11.015 -4.931 1.00 14.33 H new ATOM 0 HB3 LYS A 8 8.781 11.378 -5.177 1.00 14.33 H new ATOM 0 HG2 LYS A 8 9.217 13.409 -6.072 1.00 52.52 H new ATOM 0 HG3 LYS A 8 10.407 13.803 -4.847 1.00 52.52 H new ATOM 0 HD2 LYS A 8 11.886 12.007 -6.128 1.00 51.21 H new ATOM 0 HD3 LYS A 8 10.785 12.332 -7.452 1.00 51.21 H new ATOM 0 HE2 LYS A 8 11.288 14.788 -7.217 1.00 71.50 H new ATOM 0 HE3 LYS A 8 12.457 14.402 -5.970 1.00 71.50 H new ATOM 0 HZ1 LYS A 8 13.520 14.666 -8.115 1.00 51.24 H new ATOM 0 HZ2 LYS A 8 13.689 13.064 -7.577 1.00 51.24 H new ATOM 0 HZ3 LYS A 8 12.556 13.439 -8.786 1.00 51.24 H new ATOM 122 N TYR A 9 7.321 11.243 -2.676 1.00 15.33 N ATOM 123 CA TYR A 9 5.905 11.384 -2.355 1.00 2.03 C ATOM 124 C TYR A 9 5.712 12.247 -1.111 1.00 73.33 C ATOM 125 O TYR A 9 4.767 13.032 -1.027 1.00 3.32 O ATOM 126 CB TYR A 9 5.270 10.009 -2.139 1.00 5.10 C ATOM 127 CG TYR A 9 3.924 10.065 -1.454 1.00 74.31 C ATOM 128 CD1 TYR A 9 2.790 10.483 -2.141 1.00 21.24 C ATOM 129 CD2 TYR A 9 3.784 9.700 -0.121 1.00 5.33 C ATOM 130 CE1 TYR A 9 1.558 10.536 -1.519 1.00 75.10 C ATOM 131 CE2 TYR A 9 2.556 9.749 0.509 1.00 73.14 C ATOM 132 CZ TYR A 9 1.445 10.167 -0.195 1.00 4.54 C ATOM 133 OH TYR A 9 0.220 10.219 0.429 1.00 32.41 O ATOM 0 H TYR A 9 7.661 10.281 -2.670 1.00 15.33 H new ATOM 0 HA TYR A 9 5.415 11.875 -3.196 1.00 2.03 H new ATOM 0 HB2 TYR A 9 5.157 9.515 -3.104 1.00 5.10 H new ATOM 0 HB3 TYR A 9 5.946 9.395 -1.544 1.00 5.10 H new ATOM 0 HD1 TYR A 9 2.874 10.771 -3.178 1.00 21.24 H new ATOM 0 HD2 TYR A 9 4.651 9.372 0.433 1.00 5.33 H new ATOM 0 HE1 TYR A 9 0.687 10.865 -2.067 1.00 75.10 H new ATOM 0 HE2 TYR A 9 2.466 9.462 1.546 1.00 73.14 H new ATOM 0 HH TYR A 9 0.314 9.925 1.359 1.00 32.41 H new ATOM 143 N CYS A 10 6.614 12.095 -0.148 1.00 31.34 N ATOM 144 CA CYS A 10 6.545 12.858 1.092 1.00 2.43 C ATOM 145 C CYS A 10 7.344 14.154 0.978 1.00 35.12 C ATOM 146 O CYS A 10 6.924 15.198 1.475 1.00 13.43 O ATOM 147 CB CYS A 10 7.072 12.023 2.260 1.00 24.34 C ATOM 148 SG CYS A 10 6.187 12.295 3.829 1.00 75.33 S ATOM 0 H CYS A 10 7.402 11.450 -0.203 1.00 31.34 H new ATOM 0 HA CYS A 10 5.501 13.110 1.277 1.00 2.43 H new ATOM 0 HB2 CYS A 10 7.006 10.967 1.997 1.00 24.34 H new ATOM 0 HB3 CYS A 10 8.128 12.250 2.407 1.00 24.34 H new ATOM 153 N GLN A 11 8.496 14.076 0.320 1.00 13.41 N ATOM 154 CA GLN A 11 9.353 15.242 0.141 1.00 14.53 C ATOM 155 C GLN A 11 8.609 16.358 -0.586 1.00 21.01 C ATOM 156 O GLN A 11 8.978 17.529 -0.489 1.00 72.44 O ATOM 157 CB GLN A 11 10.613 14.861 -0.638 1.00 14.03 C ATOM 158 CG GLN A 11 11.626 14.084 0.187 1.00 0.21 C ATOM 159 CD GLN A 11 12.433 13.109 -0.647 1.00 74.40 C ATOM 160 OE1 GLN A 11 12.120 12.865 -1.813 1.00 24.00 O ATOM 161 NE2 GLN A 11 13.477 12.544 -0.053 1.00 3.01 N ATOM 0 H GLN A 11 8.857 13.218 -0.098 1.00 13.41 H new ATOM 0 HA GLN A 11 9.641 15.605 1.128 1.00 14.53 H new ATOM 0 HB2 GLN A 11 10.328 14.264 -1.504 1.00 14.03 H new ATOM 0 HB3 GLN A 11 11.084 15.768 -1.017 1.00 14.03 H new ATOM 0 HG2 GLN A 11 12.303 14.784 0.677 1.00 0.21 H new ATOM 0 HG3 GLN A 11 11.106 13.539 0.975 1.00 0.21 H new ATOM 0 HE21 GLN A 11 13.700 12.775 0.915 1.00 3.01 H new ATOM 0 HE22 GLN A 11 14.056 11.878 -0.565 1.00 3.01 H new ATOM 170 N ASP A 12 7.561 15.987 -1.314 1.00 4.35 N ATOM 171 CA ASP A 12 6.765 16.957 -2.057 1.00 21.11 C ATOM 172 C ASP A 12 5.761 17.651 -1.142 1.00 4.41 C ATOM 173 O ASP A 12 5.226 18.708 -1.478 1.00 4.33 O ATOM 174 CB ASP A 12 6.032 16.270 -3.210 1.00 63.23 C ATOM 175 CG ASP A 12 5.776 17.207 -4.374 1.00 1.43 C ATOM 176 OD1 ASP A 12 4.968 18.145 -4.212 1.00 51.44 O ATOM 177 OD2 ASP A 12 6.383 17.003 -5.446 1.00 61.40 O ATOM 0 H ASP A 12 7.243 15.022 -1.405 1.00 4.35 H new ATOM 0 HA ASP A 12 7.441 17.710 -2.463 1.00 21.11 H new ATOM 0 HB2 ASP A 12 6.620 15.419 -3.555 1.00 63.23 H new ATOM 0 HB3 ASP A 12 5.082 15.876 -2.849 1.00 63.23 H new ATOM 182 N LYS A 13 5.509 17.050 0.016 1.00 42.12 N ATOM 183 CA LYS A 13 4.570 17.610 0.980 1.00 31.45 C ATOM 184 C LYS A 13 5.289 18.033 2.257 1.00 31.45 C ATOM 185 O LYS A 13 4.658 18.449 3.228 1.00 33.41 O ATOM 186 CB LYS A 13 3.478 16.589 1.311 1.00 3.33 C ATOM 187 CG LYS A 13 3.993 15.165 1.432 1.00 1.51 C ATOM 188 CD LYS A 13 2.863 14.185 1.697 1.00 23.35 C ATOM 189 CE LYS A 13 1.853 14.178 0.561 1.00 74.11 C ATOM 190 NZ LYS A 13 0.649 14.993 0.884 1.00 32.33 N ATOM 0 H LYS A 13 5.942 16.175 0.310 1.00 42.12 H new ATOM 0 HA LYS A 13 4.111 18.492 0.533 1.00 31.45 H new ATOM 0 HB2 LYS A 13 2.998 16.874 2.247 1.00 3.33 H new ATOM 0 HB3 LYS A 13 2.712 16.625 0.536 1.00 3.33 H new ATOM 0 HG2 LYS A 13 4.511 14.885 0.515 1.00 1.51 H new ATOM 0 HG3 LYS A 13 4.722 15.108 2.240 1.00 1.51 H new ATOM 0 HD2 LYS A 13 3.272 13.183 1.828 1.00 23.35 H new ATOM 0 HD3 LYS A 13 2.362 14.449 2.629 1.00 23.35 H new ATOM 0 HE2 LYS A 13 2.322 14.565 -0.344 1.00 74.11 H new ATOM 0 HE3 LYS A 13 1.551 13.152 0.350 1.00 74.11 H new ATOM 0 HZ1 LYS A 13 0.251 15.387 0.008 1.00 32.33 H new ATOM 0 HZ2 LYS A 13 -0.063 14.393 1.347 1.00 32.33 H new ATOM 0 HZ3 LYS A 13 0.916 15.769 1.523 1.00 32.33 H new ATOM 204 N GLY A 14 6.614 17.925 2.249 1.00 62.41 N ATOM 205 CA GLY A 14 7.397 18.301 3.412 1.00 53.14 C ATOM 206 C GLY A 14 7.992 17.102 4.123 1.00 15.12 C ATOM 207 O GLY A 14 7.346 16.496 4.978 1.00 40.11 O ATOM 0 H GLY A 14 7.160 17.584 1.458 1.00 62.41 H new ATOM 0 HA2 GLY A 14 8.199 18.972 3.105 1.00 53.14 H new ATOM 0 HA3 GLY A 14 6.766 18.855 4.107 1.00 53.14 H new ATOM 211 N ALA A 15 9.225 16.758 3.769 1.00 23.20 N ATOM 212 CA ALA A 15 9.907 15.624 4.380 1.00 20.41 C ATOM 213 C ALA A 15 11.325 15.478 3.838 1.00 0.52 C ATOM 214 O ALA A 15 11.561 15.635 2.640 1.00 73.50 O ATOM 215 CB ALA A 15 9.117 14.344 4.146 1.00 1.51 C ATOM 0 H ALA A 15 9.773 17.248 3.062 1.00 23.20 H new ATOM 0 HA ALA A 15 9.973 15.807 5.452 1.00 20.41 H new ATOM 0 HB1 ALA A 15 9.638 13.505 4.608 1.00 1.51 H new ATOM 0 HB2 ALA A 15 8.125 14.443 4.588 1.00 1.51 H new ATOM 0 HB3 ALA A 15 9.021 14.166 3.075 1.00 1.51 H new ATOM 221 N ARG A 16 12.266 15.180 4.728 1.00 31.11 N ATOM 222 CA ARG A 16 13.661 15.016 4.339 1.00 62.23 C ATOM 223 C ARG A 16 13.867 13.700 3.594 1.00 32.23 C ATOM 224 O ARG A 16 14.671 13.619 2.667 1.00 3.01 O ATOM 225 CB ARG A 16 14.566 15.063 5.571 1.00 12.55 C ATOM 226 CG ARG A 16 15.302 16.383 5.736 1.00 11.11 C ATOM 227 CD ARG A 16 14.390 17.463 6.297 1.00 42.31 C ATOM 228 NE ARG A 16 14.464 17.540 7.753 1.00 4.44 N ATOM 229 CZ ARG A 16 15.502 18.047 8.411 1.00 55.45 C ATOM 230 NH1 ARG A 16 16.546 18.520 7.744 1.00 11.04 N ATOM 231 NH2 ARG A 16 15.495 18.083 9.737 1.00 60.20 N ATOM 0 H ARG A 16 12.087 15.047 5.723 1.00 31.11 H new ATOM 0 HA ARG A 16 13.924 15.837 3.672 1.00 62.23 H new ATOM 0 HB2 ARG A 16 13.964 14.879 6.461 1.00 12.55 H new ATOM 0 HB3 ARG A 16 15.295 14.256 5.507 1.00 12.55 H new ATOM 0 HG2 ARG A 16 16.155 16.245 6.400 1.00 11.11 H new ATOM 0 HG3 ARG A 16 15.697 16.704 4.772 1.00 11.11 H new ATOM 0 HD2 ARG A 16 14.664 18.427 5.869 1.00 42.31 H new ATOM 0 HD3 ARG A 16 13.362 17.261 5.996 1.00 42.31 H new ATOM 0 HE ARG A 16 13.676 17.185 8.295 1.00 4.44 H new ATOM 0 HH11 ARG A 16 16.554 18.495 6.724 1.00 11.04 H new ATOM 0 HH12 ARG A 16 17.341 18.909 8.251 1.00 11.04 H new ATOM 0 HH21 ARG A 16 14.693 17.721 10.253 1.00 60.20 H new ATOM 0 HH22 ARG A 16 16.292 18.472 10.241 1.00 60.20 H new ATOM 245 N ASN A 17 13.134 12.671 4.008 1.00 10.11 N ATOM 246 CA ASN A 17 13.237 11.358 3.381 1.00 13.23 C ATOM 247 C ASN A 17 11.959 10.552 3.594 1.00 1.14 C ATOM 248 O ASN A 17 11.017 11.020 4.232 1.00 34.21 O ATOM 249 CB ASN A 17 14.436 10.593 3.945 1.00 12.32 C ATOM 250 CG ASN A 17 15.044 9.644 2.932 1.00 64.54 C ATOM 251 OD1 ASN A 17 14.677 8.370 3.019 1.00 15.05 O flip ATOM 252 ND2 ASN A 17 15.836 10.050 2.080 1.00 54.54 N flip ATOM 0 H ASN A 17 12.463 12.721 4.774 1.00 10.11 H new ATOM 0 HA ASN A 17 13.379 11.504 2.310 1.00 13.23 H new ATOM 0 HB2 ASN A 17 15.194 11.303 4.274 1.00 12.32 H new ATOM 0 HB3 ASN A 17 14.123 10.030 4.824 1.00 12.32 H new ATOM 0 HD21 ASN A 17 16.090 11.037 2.049 1.00 54.54 H new ATOM 0 HD22 ASN A 17 16.237 9.399 1.405 1.00 54.54 H new ATOM 259 N GLY A 18 11.936 9.337 3.056 1.00 73.41 N ATOM 260 CA GLY A 18 10.770 8.484 3.198 1.00 12.44 C ATOM 261 C GLY A 18 10.918 7.171 2.457 1.00 74.24 C ATOM 262 O GLY A 18 11.750 7.047 1.558 1.00 72.52 O ATOM 0 H GLY A 18 12.704 8.928 2.524 1.00 73.41 H new ATOM 0 HA2 GLY A 18 10.597 8.283 4.255 1.00 12.44 H new ATOM 0 HA3 GLY A 18 9.891 9.010 2.826 1.00 12.44 H new ATOM 266 N LYS A 19 10.109 6.186 2.834 1.00 64.11 N ATOM 267 CA LYS A 19 10.153 4.874 2.199 1.00 22.02 C ATOM 268 C LYS A 19 8.903 4.066 2.533 1.00 2.02 C ATOM 269 O LYS A 19 8.022 4.536 3.254 1.00 23.42 O ATOM 270 CB LYS A 19 11.402 4.110 2.646 1.00 73.11 C ATOM 271 CG LYS A 19 11.974 4.598 3.966 1.00 75.22 C ATOM 272 CD LYS A 19 12.781 3.513 4.659 1.00 50.04 C ATOM 273 CE LYS A 19 13.656 4.088 5.761 1.00 4.35 C ATOM 274 NZ LYS A 19 15.077 3.666 5.619 1.00 44.44 N ATOM 0 H LYS A 19 9.415 6.272 3.576 1.00 64.11 H new ATOM 0 HA LYS A 19 10.191 5.021 1.120 1.00 22.02 H new ATOM 0 HB2 LYS A 19 11.158 3.051 2.735 1.00 73.11 H new ATOM 0 HB3 LYS A 19 12.167 4.197 1.874 1.00 73.11 H new ATOM 0 HG2 LYS A 19 12.607 5.467 3.790 1.00 75.22 H new ATOM 0 HG3 LYS A 19 11.163 4.922 4.618 1.00 75.22 H new ATOM 0 HD2 LYS A 19 12.105 2.769 5.080 1.00 50.04 H new ATOM 0 HD3 LYS A 19 13.405 2.999 3.928 1.00 50.04 H new ATOM 0 HE2 LYS A 19 13.597 5.176 5.741 1.00 4.35 H new ATOM 0 HE3 LYS A 19 13.277 3.766 6.731 1.00 4.35 H new ATOM 0 HZ1 LYS A 19 15.640 4.079 6.389 1.00 44.44 H new ATOM 0 HZ2 LYS A 19 15.137 2.629 5.664 1.00 44.44 H new ATOM 0 HZ3 LYS A 19 15.447 3.995 4.705 1.00 44.44 H new ATOM 288 N CYS A 20 8.833 2.848 2.006 1.00 51.43 N ATOM 289 CA CYS A 20 7.692 1.974 2.248 1.00 13.23 C ATOM 290 C CYS A 20 7.915 1.122 3.494 1.00 34.13 C ATOM 291 O CYS A 20 9.047 0.759 3.816 1.00 15.33 O ATOM 292 CB CYS A 20 7.447 1.072 1.037 1.00 1.20 C ATOM 293 SG CYS A 20 6.277 1.760 -0.178 1.00 35.32 S ATOM 0 H CYS A 20 9.554 2.444 1.408 1.00 51.43 H new ATOM 0 HA CYS A 20 6.814 2.600 2.409 1.00 13.23 H new ATOM 0 HB2 CYS A 20 8.399 0.881 0.541 1.00 1.20 H new ATOM 0 HB3 CYS A 20 7.070 0.110 1.384 1.00 1.20 H new ATOM 0 HG CYS A 20 6.897 1.984 -1.298 1.00 35.32 H new ATOM 298 N ILE A 21 6.828 0.806 4.190 1.00 32.13 N ATOM 299 CA ILE A 21 6.904 -0.005 5.399 1.00 4.54 C ATOM 300 C ILE A 21 5.819 -1.076 5.413 1.00 10.51 C ATOM 301 O ILE A 21 4.805 -0.955 4.727 1.00 41.32 O ATOM 302 CB ILE A 21 6.772 0.861 6.666 1.00 30.15 C ATOM 303 CG1 ILE A 21 7.179 0.058 7.904 1.00 61.03 C ATOM 304 CG2 ILE A 21 5.348 1.378 6.809 1.00 61.55 C ATOM 305 CD1 ILE A 21 7.882 0.886 8.957 1.00 65.55 C ATOM 0 H ILE A 21 5.884 1.099 3.937 1.00 32.13 H new ATOM 0 HA ILE A 21 7.883 -0.484 5.396 1.00 4.54 H new ATOM 0 HB ILE A 21 7.441 1.717 6.574 1.00 30.15 H new ATOM 0 HG12 ILE A 21 6.289 -0.394 8.343 1.00 61.03 H new ATOM 0 HG13 ILE A 21 7.833 -0.758 7.599 1.00 61.03 H new ATOM 0 HG21 ILE A 21 5.271 1.988 7.709 1.00 61.55 H new ATOM 0 HG22 ILE A 21 5.091 1.981 5.938 1.00 61.55 H new ATOM 0 HG23 ILE A 21 4.661 0.535 6.882 1.00 61.55 H new ATOM 0 HD11 ILE A 21 8.141 0.252 9.805 1.00 65.55 H new ATOM 0 HD12 ILE A 21 8.790 1.316 8.535 1.00 65.55 H new ATOM 0 HD13 ILE A 21 7.222 1.687 9.291 1.00 65.55 H new ATOM 317 N ASN A 22 6.039 -2.123 6.201 1.00 72.00 N ATOM 318 CA ASN A 22 5.078 -3.216 6.306 1.00 45.34 C ATOM 319 C ASN A 22 3.649 -2.683 6.337 1.00 43.43 C ATOM 320 O ASN A 22 2.843 -2.988 5.458 1.00 13.23 O ATOM 321 CB ASN A 22 5.353 -4.045 7.562 1.00 71.03 C ATOM 322 CG ASN A 22 5.974 -5.391 7.242 1.00 45.34 C ATOM 323 OD1 ASN A 22 5.671 -5.998 6.215 1.00 65.42 O ATOM 324 ND2 ASN A 22 6.849 -5.863 8.122 1.00 1.24 N ATOM 0 H ASN A 22 6.874 -2.238 6.776 1.00 72.00 H new ATOM 0 HA ASN A 22 5.190 -3.851 5.428 1.00 45.34 H new ATOM 0 HB2 ASN A 22 6.018 -3.489 8.223 1.00 71.03 H new ATOM 0 HB3 ASN A 22 4.420 -4.198 8.104 1.00 71.03 H new ATOM 0 HD21 ASN A 22 7.300 -6.763 7.960 1.00 1.24 H new ATOM 0 HD22 ASN A 22 7.070 -5.325 8.960 1.00 1.24 H new ATOM 331 N SER A 23 3.343 -1.884 7.354 1.00 24.03 N ATOM 332 CA SER A 23 2.011 -1.311 7.502 1.00 12.41 C ATOM 333 C SER A 23 1.555 -0.652 6.203 1.00 24.52 C ATOM 334 O SER A 23 0.404 -0.794 5.794 1.00 41.33 O ATOM 335 CB SER A 23 1.997 -0.286 8.638 1.00 34.34 C ATOM 336 OG SER A 23 1.046 -0.637 9.629 1.00 24.15 O ATOM 0 H SER A 23 4.000 -1.619 8.088 1.00 24.03 H new ATOM 0 HA SER A 23 1.320 -2.119 7.742 1.00 12.41 H new ATOM 0 HB2 SER A 23 2.988 -0.222 9.087 1.00 34.34 H new ATOM 0 HB3 SER A 23 1.764 0.701 8.239 1.00 34.34 H new ATOM 0 HG SER A 23 1.057 0.032 10.345 1.00 24.15 H new ATOM 342 N ASN A 24 2.469 0.068 5.560 1.00 31.42 N ATOM 343 CA ASN A 24 2.162 0.749 4.308 1.00 62.24 C ATOM 344 C ASN A 24 3.321 1.644 3.877 1.00 35.33 C ATOM 345 O ASN A 24 4.098 1.288 2.991 1.00 2.31 O ATOM 346 CB ASN A 24 0.887 1.582 4.455 1.00 61.52 C ATOM 347 CG ASN A 24 -0.294 0.963 3.731 1.00 2.44 C ATOM 348 OD1 ASN A 24 -0.262 -0.209 3.357 1.00 51.12 O ATOM 349 ND2 ASN A 24 -1.343 1.752 3.531 1.00 34.23 N ATOM 0 H ASN A 24 3.427 0.195 5.885 1.00 31.42 H new ATOM 0 HA ASN A 24 2.006 -0.009 3.540 1.00 62.24 H new ATOM 0 HB2 ASN A 24 0.646 1.689 5.513 1.00 61.52 H new ATOM 0 HB3 ASN A 24 1.064 2.584 4.065 1.00 61.52 H new ATOM 0 HD21 ASN A 24 -2.167 1.392 3.050 1.00 34.23 H new ATOM 0 HD22 ASN A 24 -1.325 2.718 3.859 1.00 34.23 H new ATOM 356 N CYS A 25 3.430 2.806 4.511 1.00 12.52 N ATOM 357 CA CYS A 25 4.492 3.753 4.195 1.00 4.34 C ATOM 358 C CYS A 25 4.892 4.555 5.431 1.00 33.31 C ATOM 359 O CYS A 25 4.172 4.576 6.430 1.00 22.32 O ATOM 360 CB CYS A 25 4.045 4.702 3.082 1.00 74.34 C ATOM 361 SG CYS A 25 5.271 4.920 1.753 1.00 63.44 S ATOM 0 H CYS A 25 2.795 3.115 5.247 1.00 12.52 H new ATOM 0 HA CYS A 25 5.359 3.187 3.854 1.00 4.34 H new ATOM 0 HB2 CYS A 25 3.118 4.325 2.649 1.00 74.34 H new ATOM 0 HB3 CYS A 25 3.821 5.676 3.518 1.00 74.34 H new ATOM 0 HG CYS A 25 6.090 5.878 2.071 1.00 63.44 H new ATOM 366 N HIS A 26 6.044 5.214 5.355 1.00 33.34 N ATOM 367 CA HIS A 26 6.539 6.018 6.467 1.00 30.20 C ATOM 368 C HIS A 26 7.627 6.980 5.999 1.00 20.33 C ATOM 369 O HIS A 26 8.587 6.576 5.343 1.00 61.35 O ATOM 370 CB HIS A 26 7.082 5.115 7.575 1.00 70.10 C ATOM 371 CG HIS A 26 8.306 4.348 7.177 1.00 14.31 C ATOM 372 ND1 HIS A 26 8.496 3.840 5.910 1.00 61.15 N ATOM 373 CD2 HIS A 26 9.406 4.006 7.887 1.00 33.14 C ATOM 374 CE1 HIS A 26 9.660 3.216 5.858 1.00 54.41 C ATOM 375 NE2 HIS A 26 10.232 3.303 7.045 1.00 32.03 N ATOM 0 H HIS A 26 6.652 5.207 4.536 1.00 33.34 H new ATOM 0 HA HIS A 26 5.707 6.602 6.860 1.00 30.20 H new ATOM 0 HB2 HIS A 26 7.313 5.725 8.448 1.00 70.10 H new ATOM 0 HB3 HIS A 26 6.304 4.412 7.874 1.00 70.10 H new ATOM 0 HD1 HIS A 26 7.841 3.931 5.134 1.00 61.15 H new ATOM 0 HD2 HIS A 26 9.598 4.242 8.923 1.00 33.14 H new ATOM 0 HE1 HIS A 26 10.073 2.720 4.992 1.00 54.41 H new ATOM 383 N CYS A 27 7.470 8.254 6.341 1.00 2.22 N ATOM 384 CA CYS A 27 8.438 9.274 5.956 1.00 54.41 C ATOM 385 C CYS A 27 9.485 9.471 7.048 1.00 21.11 C ATOM 386 O CYS A 27 9.460 8.794 8.076 1.00 31.31 O ATOM 387 CB CYS A 27 7.727 10.599 5.671 1.00 1.12 C ATOM 388 SG CYS A 27 6.230 10.435 4.646 1.00 63.31 S ATOM 0 H CYS A 27 6.681 8.605 6.884 1.00 2.22 H new ATOM 0 HA CYS A 27 8.943 8.937 5.050 1.00 54.41 H new ATOM 0 HB2 CYS A 27 7.456 11.065 6.619 1.00 1.12 H new ATOM 0 HB3 CYS A 27 8.424 11.273 5.172 1.00 1.12 H new ATOM 393 N TYR A 28 10.404 10.402 6.818 1.00 60.12 N ATOM 394 CA TYR A 28 11.462 10.687 7.780 1.00 34.44 C ATOM 395 C TYR A 28 11.799 12.174 7.795 1.00 40.41 C ATOM 396 O TYR A 28 12.160 12.751 6.769 1.00 65.34 O ATOM 397 CB TYR A 28 12.713 9.872 7.451 1.00 62.45 C ATOM 398 CG TYR A 28 12.582 8.401 7.777 1.00 13.10 C ATOM 399 CD1 TYR A 28 11.882 7.543 6.938 1.00 64.41 C ATOM 400 CD2 TYR A 28 13.158 7.870 8.925 1.00 40.24 C ATOM 401 CE1 TYR A 28 11.759 6.199 7.233 1.00 62.31 C ATOM 402 CE2 TYR A 28 13.041 6.527 9.227 1.00 42.22 C ATOM 403 CZ TYR A 28 12.340 5.696 8.378 1.00 25.22 C ATOM 404 OH TYR A 28 12.221 4.357 8.675 1.00 42.32 O ATOM 0 H TYR A 28 10.438 10.973 5.973 1.00 60.12 H new ATOM 0 HA TYR A 28 11.103 10.405 8.770 1.00 34.44 H new ATOM 0 HB2 TYR A 28 12.939 9.982 6.390 1.00 62.45 H new ATOM 0 HB3 TYR A 28 13.559 10.283 8.001 1.00 62.45 H new ATOM 0 HD1 TYR A 28 11.426 7.933 6.040 1.00 64.41 H new ATOM 0 HD2 TYR A 28 13.706 8.518 9.592 1.00 40.24 H new ATOM 0 HE1 TYR A 28 11.211 5.546 6.570 1.00 62.31 H new ATOM 0 HE2 TYR A 28 13.496 6.130 10.123 1.00 42.22 H new ATOM 0 HH TYR A 28 11.840 3.884 7.906 1.00 42.32 H new ATOM 414 N TYR A 29 11.679 12.790 8.966 1.00 72.02 N ATOM 415 CA TYR A 29 11.969 14.211 9.116 1.00 51.05 C ATOM 416 C TYR A 29 13.335 14.423 9.761 1.00 41.14 C ATOM 417 O TYR A 29 13.500 15.292 10.615 1.00 24.44 O ATOM 418 CB TYR A 29 10.885 14.888 9.956 1.00 40.52 C ATOM 419 CG TYR A 29 9.479 14.490 9.567 1.00 65.34 C ATOM 420 CD1 TYR A 29 9.112 14.380 8.231 1.00 42.51 C ATOM 421 CD2 TYR A 29 8.519 14.223 10.534 1.00 54.20 C ATOM 422 CE1 TYR A 29 7.829 14.017 7.870 1.00 10.14 C ATOM 423 CE2 TYR A 29 7.234 13.858 10.183 1.00 75.23 C ATOM 424 CZ TYR A 29 6.894 13.756 8.850 1.00 55.42 C ATOM 425 OH TYR A 29 5.614 13.394 8.496 1.00 40.02 O ATOM 0 H TYR A 29 11.383 12.327 9.825 1.00 72.02 H new ATOM 0 HA TYR A 29 11.983 14.660 8.123 1.00 51.05 H new ATOM 0 HB2 TYR A 29 11.045 14.643 11.006 1.00 40.52 H new ATOM 0 HB3 TYR A 29 10.987 15.969 9.862 1.00 40.52 H new ATOM 0 HD1 TYR A 29 9.843 14.582 7.462 1.00 42.51 H new ATOM 0 HD2 TYR A 29 8.782 14.302 11.579 1.00 54.20 H new ATOM 0 HE1 TYR A 29 7.560 13.938 6.827 1.00 10.14 H new ATOM 0 HE2 TYR A 29 6.499 13.654 10.948 1.00 75.23 H new ATOM 0 HH TYR A 29 5.081 13.245 9.305 1.00 40.02 H new TER 435 TYR A 29