USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 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= -5.17! C(o=-5.7!,f=-12!) USER MOD Set 1.2: A 28 TYR OH : rot 13:sc= -0.54 USER MOD Set 2.1: A 2 CYS SG : rot 53:sc= -26.7! USER MOD Set 2.2: A 20 CYS SG : rot 78:sc= -21.7! USER MOD Set 3.1: A 1 ALA N :NH3+ -152:sc= 0.107 (180deg=0) USER MOD Set 3.2: A 24 ASN : amide:sc= -0.992 K(o=-0.89,f=-5.8!) USER MOD Single : A 5 ASN : amide:sc= -0.581 X(o=-0.58,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= -0.695 X(o=-0.69,f=-0.34) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.0531 K(o=-0.053,f=-2.8!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.179 0.796 0.098 1.00 32.51 N ATOM 2 CA ALA A 1 1.980 0.604 -1.105 1.00 14.33 C ATOM 3 C ALA A 1 2.563 1.926 -1.592 1.00 12.31 C ATOM 4 O ALA A 1 2.107 3.000 -1.199 1.00 15.42 O ATOM 5 CB ALA A 1 1.142 -0.041 -2.199 1.00 43.21 C ATOM 0 H1 ALA A 1 1.190 -0.075 0.665 1.00 32.51 H new ATOM 0 H2 ALA A 1 1.575 1.579 0.657 1.00 32.51 H new ATOM 0 H3 ALA A 1 0.200 1.022 -0.169 1.00 32.51 H new ATOM 0 HA ALA A 1 2.809 -0.060 -0.859 1.00 14.33 H new ATOM 0 HB1 ALA A 1 1.752 -0.179 -3.092 1.00 43.21 H new ATOM 0 HB2 ALA A 1 0.778 -1.009 -1.855 1.00 43.21 H new ATOM 0 HB3 ALA A 1 0.294 0.602 -2.435 1.00 43.21 H new ATOM 11 N CYS A 2 3.574 1.841 -2.449 1.00 43.25 N ATOM 12 CA CYS A 2 4.221 3.031 -2.990 1.00 63.50 C ATOM 13 C CYS A 2 3.847 3.235 -4.455 1.00 53.30 C ATOM 14 O CYS A 2 4.074 2.363 -5.293 1.00 64.13 O ATOM 15 CB CYS A 2 5.741 2.917 -2.852 1.00 12.32 C ATOM 16 SG CYS A 2 6.300 2.393 -1.199 1.00 41.22 S ATOM 0 H CYS A 2 3.964 0.960 -2.784 1.00 43.25 H new ATOM 0 HA CYS A 2 3.874 3.894 -2.421 1.00 63.50 H new ATOM 0 HB2 CYS A 2 6.110 2.206 -3.591 1.00 12.32 H new ATOM 0 HB3 CYS A 2 6.190 3.882 -3.087 1.00 12.32 H new ATOM 0 HG CYS A 2 5.689 1.296 -0.862 1.00 41.22 H new ATOM 21 N VAL A 3 3.271 4.395 -4.756 1.00 73.23 N ATOM 22 CA VAL A 3 2.865 4.716 -6.120 1.00 25.24 C ATOM 23 C VAL A 3 3.968 5.466 -6.859 1.00 21.34 C ATOM 24 O VAL A 3 4.103 5.348 -8.076 1.00 0.40 O ATOM 25 CB VAL A 3 1.581 5.565 -6.138 1.00 52.20 C ATOM 26 CG1 VAL A 3 0.448 4.835 -5.433 1.00 13.31 C ATOM 27 CG2 VAL A 3 1.831 6.923 -5.499 1.00 31.32 C ATOM 0 H VAL A 3 3.075 5.128 -4.074 1.00 73.23 H new ATOM 0 HA VAL A 3 2.672 3.769 -6.624 1.00 25.24 H new ATOM 0 HB VAL A 3 1.287 5.726 -7.175 1.00 52.20 H new ATOM 0 HG11 VAL A 3 -0.451 5.451 -5.456 1.00 13.31 H new ATOM 0 HG12 VAL A 3 0.254 3.890 -5.939 1.00 13.31 H new ATOM 0 HG13 VAL A 3 0.729 4.641 -4.398 1.00 13.31 H new ATOM 0 HG21 VAL A 3 0.913 7.510 -5.520 1.00 31.32 H new ATOM 0 HG22 VAL A 3 2.150 6.786 -4.466 1.00 31.32 H new ATOM 0 HG23 VAL A 3 2.610 7.448 -6.052 1.00 31.32 H new ATOM 37 N GLU A 4 4.755 6.236 -6.113 1.00 75.12 N ATOM 38 CA GLU A 4 5.846 7.006 -6.699 1.00 31.42 C ATOM 39 C GLU A 4 6.966 7.220 -5.685 1.00 13.13 C ATOM 40 O GLU A 4 7.554 8.298 -5.612 1.00 54.24 O ATOM 41 CB GLU A 4 5.334 8.356 -7.203 1.00 13.51 C ATOM 42 CG GLU A 4 4.800 9.255 -6.100 1.00 73.10 C ATOM 43 CD GLU A 4 4.174 10.528 -6.636 1.00 45.12 C ATOM 44 OE1 GLU A 4 3.173 10.431 -7.376 1.00 31.51 O ATOM 45 OE2 GLU A 4 4.686 11.621 -6.317 1.00 3.32 O ATOM 0 H GLU A 4 4.657 6.343 -5.103 1.00 75.12 H new ATOM 0 HA GLU A 4 6.245 6.440 -7.541 1.00 31.42 H new ATOM 0 HB2 GLU A 4 6.143 8.872 -7.721 1.00 13.51 H new ATOM 0 HB3 GLU A 4 4.545 8.185 -7.935 1.00 13.51 H new ATOM 0 HG2 GLU A 4 4.059 8.708 -5.517 1.00 73.10 H new ATOM 0 HG3 GLU A 4 5.613 9.512 -5.421 1.00 73.10 H new ATOM 52 N ASN A 5 7.254 6.185 -4.903 1.00 22.23 N ATOM 53 CA ASN A 5 8.302 6.259 -3.891 1.00 44.45 C ATOM 54 C ASN A 5 7.932 7.255 -2.796 1.00 72.13 C ATOM 55 O ASN A 5 7.773 8.448 -3.055 1.00 13.34 O ATOM 56 CB ASN A 5 9.632 6.662 -4.534 1.00 34.05 C ATOM 57 CG ASN A 5 9.790 6.102 -5.934 1.00 2.20 C ATOM 58 OD1 ASN A 5 9.718 4.891 -6.142 1.00 62.02 O ATOM 59 ND2 ASN A 5 10.008 6.984 -6.902 1.00 54.45 N ATOM 0 H ASN A 5 6.777 5.285 -4.950 1.00 22.23 H new ATOM 0 HA ASN A 5 8.407 5.273 -3.440 1.00 44.45 H new ATOM 0 HB2 ASN A 5 9.700 7.749 -4.571 1.00 34.05 H new ATOM 0 HB3 ASN A 5 10.455 6.312 -3.911 1.00 34.05 H new ATOM 0 HD21 ASN A 5 10.123 6.667 -7.865 1.00 54.45 H new ATOM 0 HD22 ASN A 5 10.060 7.979 -6.683 1.00 54.45 H new ATOM 66 N CYS A 6 7.796 6.756 -1.572 1.00 43.02 N ATOM 67 CA CYS A 6 7.445 7.600 -0.437 1.00 33.14 C ATOM 68 C CYS A 6 8.408 8.777 -0.315 1.00 1.12 C ATOM 69 O CYS A 6 8.053 9.830 0.215 1.00 44.55 O ATOM 70 CB CYS A 6 7.456 6.782 0.856 1.00 32.23 C ATOM 71 SG CYS A 6 5.802 6.471 1.554 1.00 51.12 S ATOM 0 H CYS A 6 7.924 5.771 -1.341 1.00 43.02 H new ATOM 0 HA CYS A 6 6.441 7.991 -0.604 1.00 33.14 H new ATOM 0 HB2 CYS A 6 7.943 5.826 0.664 1.00 32.23 H new ATOM 0 HB3 CYS A 6 8.060 7.304 1.598 1.00 32.23 H new ATOM 76 N ARG A 7 9.628 8.590 -0.809 1.00 34.02 N ATOM 77 CA ARG A 7 10.642 9.635 -0.755 1.00 4.33 C ATOM 78 C ARG A 7 10.146 10.911 -1.430 1.00 31.43 C ATOM 79 O ARG A 7 9.923 11.928 -0.773 1.00 22.34 O ATOM 80 CB ARG A 7 11.932 9.159 -1.426 1.00 51.12 C ATOM 81 CG ARG A 7 13.148 9.213 -0.516 1.00 42.13 C ATOM 82 CD ARG A 7 14.424 9.459 -1.306 1.00 41.41 C ATOM 83 NE ARG A 7 15.004 8.217 -1.810 1.00 4.41 N ATOM 84 CZ ARG A 7 16.017 8.175 -2.669 1.00 32.42 C ATOM 85 NH1 ARG A 7 16.558 9.299 -3.117 1.00 24.22 N ATOM 86 NH2 ARG A 7 16.490 7.005 -3.081 1.00 11.41 N ATOM 0 H ARG A 7 9.937 7.724 -1.251 1.00 34.02 H new ATOM 0 HA ARG A 7 10.845 9.855 0.293 1.00 4.33 H new ATOM 0 HB2 ARG A 7 11.794 8.135 -1.774 1.00 51.12 H new ATOM 0 HB3 ARG A 7 12.121 9.772 -2.307 1.00 51.12 H new ATOM 0 HG2 ARG A 7 13.017 10.005 0.222 1.00 42.13 H new ATOM 0 HG3 ARG A 7 13.234 8.276 0.034 1.00 42.13 H new ATOM 0 HD2 ARG A 7 14.210 10.125 -2.142 1.00 41.41 H new ATOM 0 HD3 ARG A 7 15.151 9.967 -0.672 1.00 41.41 H new ATOM 0 HE ARG A 7 14.610 7.334 -1.485 1.00 4.41 H new ATOM 0 HH11 ARG A 7 16.197 10.200 -2.802 1.00 24.22 H new ATOM 0 HH12 ARG A 7 17.335 9.263 -3.776 1.00 24.22 H new ATOM 0 HH21 ARG A 7 16.076 6.138 -2.738 1.00 11.41 H new ATOM 0 HH22 ARG A 7 17.268 6.973 -3.740 1.00 11.41 H new ATOM 100 N LYS A 8 9.975 10.849 -2.746 1.00 12.01 N ATOM 101 CA LYS A 8 9.504 11.997 -3.511 1.00 41.42 C ATOM 102 C LYS A 8 8.043 12.300 -3.195 1.00 0.45 C ATOM 103 O LYS A 8 7.632 13.461 -3.164 1.00 61.44 O ATOM 104 CB LYS A 8 9.669 11.739 -5.011 1.00 0.34 C ATOM 105 CG LYS A 8 10.105 12.965 -5.795 1.00 14.15 C ATOM 106 CD LYS A 8 11.612 13.152 -5.745 1.00 14.53 C ATOM 107 CE LYS A 8 12.123 13.886 -6.975 1.00 61.32 C ATOM 108 NZ LYS A 8 13.517 13.488 -7.318 1.00 53.33 N ATOM 0 H LYS A 8 10.156 10.015 -3.305 1.00 12.01 H new ATOM 0 HA LYS A 8 10.105 12.861 -3.228 1.00 41.42 H new ATOM 0 HB2 LYS A 8 10.402 10.946 -5.156 1.00 0.34 H new ATOM 0 HB3 LYS A 8 8.724 11.377 -5.415 1.00 0.34 H new ATOM 0 HG2 LYS A 8 9.784 12.868 -6.832 1.00 14.15 H new ATOM 0 HG3 LYS A 8 9.614 13.850 -5.391 1.00 14.15 H new ATOM 0 HD2 LYS A 8 11.881 13.711 -4.849 1.00 14.53 H new ATOM 0 HD3 LYS A 8 12.098 12.179 -5.672 1.00 14.53 H new ATOM 0 HE2 LYS A 8 11.467 13.678 -7.821 1.00 61.32 H new ATOM 0 HE3 LYS A 8 12.085 14.961 -6.799 1.00 61.32 H new ATOM 0 HZ1 LYS A 8 13.829 14.010 -8.162 1.00 53.33 H new ATOM 0 HZ2 LYS A 8 14.147 13.709 -6.521 1.00 53.33 H new ATOM 0 HZ3 LYS A 8 13.549 12.467 -7.511 1.00 53.33 H new ATOM 122 N TYR A 9 7.264 11.251 -2.958 1.00 30.12 N ATOM 123 CA TYR A 9 5.848 11.405 -2.644 1.00 44.21 C ATOM 124 C TYR A 9 5.657 12.263 -1.397 1.00 41.01 C ATOM 125 O TYR A 9 4.808 13.154 -1.366 1.00 40.42 O ATOM 126 CB TYR A 9 5.198 10.036 -2.440 1.00 13.14 C ATOM 127 CG TYR A 9 3.855 10.101 -1.747 1.00 41.12 C ATOM 128 CD1 TYR A 9 2.772 10.732 -2.347 1.00 60.33 C ATOM 129 CD2 TYR A 9 3.670 9.533 -0.493 1.00 13.11 C ATOM 130 CE1 TYR A 9 1.544 10.794 -1.718 1.00 54.33 C ATOM 131 CE2 TYR A 9 2.445 9.590 0.143 1.00 74.53 C ATOM 132 CZ TYR A 9 1.385 10.221 -0.474 1.00 12.32 C ATOM 133 OH TYR A 9 0.163 10.281 0.157 1.00 61.12 O ATOM 0 H TYR A 9 7.589 10.284 -2.977 1.00 30.12 H new ATOM 0 HA TYR A 9 5.367 11.906 -3.484 1.00 44.21 H new ATOM 0 HB2 TYR A 9 5.074 9.554 -3.410 1.00 13.14 H new ATOM 0 HB3 TYR A 9 5.870 9.408 -1.855 1.00 13.14 H new ATOM 0 HD1 TYR A 9 2.893 11.181 -3.322 1.00 60.33 H new ATOM 0 HD2 TYR A 9 4.498 9.038 -0.007 1.00 13.11 H new ATOM 0 HE1 TYR A 9 0.713 11.289 -2.198 1.00 54.33 H new ATOM 0 HE2 TYR A 9 2.318 9.143 1.118 1.00 74.53 H new ATOM 0 HH TYR A 9 0.220 9.829 1.024 1.00 61.12 H new ATOM 143 N CYS A 10 6.453 11.988 -0.370 1.00 25.44 N ATOM 144 CA CYS A 10 6.374 12.732 0.881 1.00 2.31 C ATOM 145 C CYS A 10 7.176 14.028 0.795 1.00 61.24 C ATOM 146 O CYS A 10 6.799 15.043 1.379 1.00 35.45 O ATOM 147 CB CYS A 10 6.889 11.878 2.041 1.00 34.23 C ATOM 148 SG CYS A 10 6.047 12.192 3.626 1.00 31.41 S ATOM 0 H CYS A 10 7.161 11.254 -0.379 1.00 25.44 H new ATOM 0 HA CYS A 10 5.328 12.983 1.059 1.00 2.31 H new ATOM 0 HB2 CYS A 10 6.773 10.825 1.783 1.00 34.23 H new ATOM 0 HB3 CYS A 10 7.956 12.060 2.166 1.00 34.23 H new ATOM 153 N GLN A 11 8.283 13.984 0.061 1.00 64.12 N ATOM 154 CA GLN A 11 9.138 15.154 -0.102 1.00 24.22 C ATOM 155 C GLN A 11 8.388 16.284 -0.798 1.00 73.03 C ATOM 156 O GLN A 11 8.750 17.454 -0.671 1.00 61.33 O ATOM 157 CB GLN A 11 10.391 14.789 -0.901 1.00 11.24 C ATOM 158 CG GLN A 11 11.519 14.235 -0.045 1.00 14.53 C ATOM 159 CD GLN A 11 12.541 13.464 -0.855 1.00 64.10 C ATOM 160 OE1 GLN A 11 12.760 13.748 -2.033 1.00 53.11 O ATOM 161 NE2 GLN A 11 13.176 12.481 -0.227 1.00 35.14 N ATOM 0 H GLN A 11 8.609 13.151 -0.430 1.00 64.12 H new ATOM 0 HA GLN A 11 9.435 15.497 0.889 1.00 24.22 H new ATOM 0 HB2 GLN A 11 10.126 14.052 -1.659 1.00 11.24 H new ATOM 0 HB3 GLN A 11 10.747 15.675 -1.427 1.00 11.24 H new ATOM 0 HG2 GLN A 11 12.015 15.057 0.471 1.00 14.53 H new ATOM 0 HG3 GLN A 11 11.101 13.582 0.722 1.00 14.53 H new ATOM 0 HE21 GLN A 11 12.964 12.279 0.750 1.00 35.14 H new ATOM 0 HE22 GLN A 11 13.876 11.928 -0.722 1.00 35.14 H new ATOM 170 N ASP A 12 7.341 15.927 -1.534 1.00 60.22 N ATOM 171 CA ASP A 12 6.538 16.911 -2.251 1.00 4.33 C ATOM 172 C ASP A 12 5.563 17.608 -1.307 1.00 72.41 C ATOM 173 O ASP A 12 5.077 18.702 -1.595 1.00 61.32 O ATOM 174 CB ASP A 12 5.773 16.242 -3.393 1.00 52.33 C ATOM 175 CG ASP A 12 5.609 17.155 -4.593 1.00 13.13 C ATOM 176 OD1 ASP A 12 6.532 17.204 -5.431 1.00 64.24 O ATOM 177 OD2 ASP A 12 4.557 17.821 -4.692 1.00 51.41 O ATOM 0 H ASP A 12 7.028 14.963 -1.650 1.00 60.22 H new ATOM 0 HA ASP A 12 7.211 17.661 -2.667 1.00 4.33 H new ATOM 0 HB2 ASP A 12 6.299 15.337 -3.698 1.00 52.33 H new ATOM 0 HB3 ASP A 12 4.790 15.935 -3.037 1.00 52.33 H new ATOM 182 N LYS A 13 5.279 16.966 -0.179 1.00 32.21 N ATOM 183 CA LYS A 13 4.361 17.522 0.808 1.00 3.23 C ATOM 184 C LYS A 13 5.117 18.006 2.042 1.00 61.12 C ATOM 185 O LYS A 13 4.522 18.538 2.978 1.00 74.24 O ATOM 186 CB LYS A 13 3.320 16.477 1.213 1.00 75.31 C ATOM 187 CG LYS A 13 3.910 15.105 1.489 1.00 20.20 C ATOM 188 CD LYS A 13 2.834 14.100 1.865 1.00 1.14 C ATOM 189 CE LYS A 13 2.854 13.794 3.355 1.00 11.12 C ATOM 190 NZ LYS A 13 1.822 14.573 4.095 1.00 24.21 N ATOM 0 H LYS A 13 5.672 16.059 0.075 1.00 32.21 H new ATOM 0 HA LYS A 13 3.854 18.374 0.356 1.00 3.23 H new ATOM 0 HB2 LYS A 13 2.797 16.824 2.104 1.00 75.31 H new ATOM 0 HB3 LYS A 13 2.577 16.391 0.420 1.00 75.31 H new ATOM 0 HG2 LYS A 13 4.445 14.754 0.606 1.00 20.20 H new ATOM 0 HG3 LYS A 13 4.639 15.177 2.296 1.00 20.20 H new ATOM 0 HD2 LYS A 13 1.856 14.491 1.586 1.00 1.14 H new ATOM 0 HD3 LYS A 13 2.982 13.179 1.301 1.00 1.14 H new ATOM 0 HE2 LYS A 13 2.685 12.728 3.509 1.00 11.12 H new ATOM 0 HE3 LYS A 13 3.840 14.022 3.759 1.00 11.12 H new ATOM 0 HZ1 LYS A 13 1.868 14.336 5.107 1.00 24.21 H new ATOM 0 HZ2 LYS A 13 1.998 15.590 3.969 1.00 24.21 H new ATOM 0 HZ3 LYS A 13 0.879 14.337 3.727 1.00 24.21 H new ATOM 204 N GLY A 14 6.434 17.818 2.035 1.00 15.51 N ATOM 205 CA GLY A 14 7.249 18.243 3.158 1.00 32.32 C ATOM 206 C GLY A 14 7.845 17.073 3.917 1.00 53.25 C ATOM 207 O GLY A 14 7.207 16.514 4.808 1.00 24.42 O ATOM 0 H GLY A 14 6.950 17.379 1.272 1.00 15.51 H new ATOM 0 HA2 GLY A 14 8.052 18.886 2.798 1.00 32.32 H new ATOM 0 HA3 GLY A 14 6.642 18.842 3.837 1.00 32.32 H new ATOM 211 N ALA A 15 9.070 16.702 3.561 1.00 61.14 N ATOM 212 CA ALA A 15 9.752 15.592 4.214 1.00 31.42 C ATOM 213 C ALA A 15 11.213 15.514 3.783 1.00 13.33 C ATOM 214 O ALA A 15 11.561 15.894 2.665 1.00 33.01 O ATOM 215 CB ALA A 15 9.040 14.282 3.909 1.00 13.05 C ATOM 0 H ALA A 15 9.611 17.154 2.824 1.00 61.14 H new ATOM 0 HA ALA A 15 9.727 15.766 5.290 1.00 31.42 H new ATOM 0 HB1 ALA A 15 9.560 13.461 4.403 1.00 13.05 H new ATOM 0 HB2 ALA A 15 8.014 14.332 4.273 1.00 13.05 H new ATOM 0 HB3 ALA A 15 9.035 14.113 2.832 1.00 13.05 H new ATOM 221 N ARG A 16 12.063 15.021 4.678 1.00 42.25 N ATOM 222 CA ARG A 16 13.487 14.896 4.390 1.00 50.22 C ATOM 223 C ARG A 16 13.779 13.599 3.641 1.00 55.22 C ATOM 224 O ARG A 16 14.481 13.599 2.631 1.00 74.33 O ATOM 225 CB ARG A 16 14.297 14.942 5.687 1.00 60.13 C ATOM 226 CG ARG A 16 15.229 16.139 5.781 1.00 61.22 C ATOM 227 CD ARG A 16 15.776 16.310 7.189 1.00 31.45 C ATOM 228 NE ARG A 16 16.949 17.179 7.220 1.00 62.25 N ATOM 229 CZ ARG A 16 17.383 17.790 8.316 1.00 24.43 C ATOM 230 NH1 ARG A 16 16.745 17.627 9.467 1.00 72.33 N ATOM 231 NH2 ARG A 16 18.459 18.565 8.264 1.00 71.13 N ATOM 0 H ARG A 16 11.791 14.702 5.608 1.00 42.25 H new ATOM 0 HA ARG A 16 13.779 15.734 3.757 1.00 50.22 H new ATOM 0 HB2 ARG A 16 13.611 14.959 6.534 1.00 60.13 H new ATOM 0 HB3 ARG A 16 14.884 14.028 5.771 1.00 60.13 H new ATOM 0 HG2 ARG A 16 16.055 16.014 5.081 1.00 61.22 H new ATOM 0 HG3 ARG A 16 14.695 17.042 5.485 1.00 61.22 H new ATOM 0 HD2 ARG A 16 15.000 16.726 7.831 1.00 31.45 H new ATOM 0 HD3 ARG A 16 16.038 15.334 7.597 1.00 31.45 H new ATOM 0 HE ARG A 16 17.464 17.325 6.351 1.00 62.25 H new ATOM 0 HH11 ARG A 16 15.919 17.031 9.512 1.00 72.33 H new ATOM 0 HH12 ARG A 16 17.081 18.098 10.307 1.00 72.33 H new ATOM 0 HH21 ARG A 16 18.954 18.692 7.381 1.00 71.13 H new ATOM 0 HH22 ARG A 16 18.791 19.034 9.107 1.00 71.13 H new ATOM 245 N ASN A 17 13.234 12.496 4.144 1.00 3.03 N ATOM 246 CA ASN A 17 13.437 11.192 3.524 1.00 71.14 C ATOM 247 C ASN A 17 12.260 10.265 3.809 1.00 35.32 C ATOM 248 O ASN A 17 11.901 10.037 4.964 1.00 40.02 O ATOM 249 CB ASN A 17 14.734 10.559 4.031 1.00 61.43 C ATOM 250 CG ASN A 17 15.343 9.602 3.023 1.00 12.15 C ATOM 251 OD1 ASN A 17 16.094 10.011 2.138 1.00 23.22 O ATOM 252 ND2 ASN A 17 15.020 8.321 3.154 1.00 34.34 N ATOM 0 H ASN A 17 12.649 12.479 4.979 1.00 3.03 H new ATOM 0 HA ASN A 17 13.509 11.337 2.446 1.00 71.14 H new ATOM 0 HB2 ASN A 17 15.453 11.345 4.262 1.00 61.43 H new ATOM 0 HB3 ASN A 17 14.536 10.026 4.961 1.00 61.43 H new ATOM 0 HD21 ASN A 17 15.399 7.631 2.505 1.00 34.34 H new ATOM 0 HD22 ASN A 17 14.393 8.027 3.903 1.00 34.34 H new ATOM 259 N GLY A 18 11.662 9.732 2.748 1.00 71.52 N ATOM 260 CA GLY A 18 10.532 8.835 2.905 1.00 33.13 C ATOM 261 C GLY A 18 10.762 7.490 2.245 1.00 24.14 C ATOM 262 O GLY A 18 11.575 7.371 1.328 1.00 21.32 O ATOM 0 H GLY A 18 11.940 9.905 1.782 1.00 71.52 H new ATOM 0 HA2 GLY A 18 10.335 8.686 3.967 1.00 33.13 H new ATOM 0 HA3 GLY A 18 9.643 9.298 2.478 1.00 33.13 H new ATOM 266 N LYS A 19 10.047 6.473 2.713 1.00 22.44 N ATOM 267 CA LYS A 19 10.177 5.128 2.164 1.00 42.32 C ATOM 268 C LYS A 19 8.937 4.294 2.468 1.00 22.22 C ATOM 269 O LYS A 19 7.954 4.799 3.010 1.00 11.24 O ATOM 270 CB LYS A 19 11.420 4.440 2.733 1.00 42.51 C ATOM 271 CG LYS A 19 12.039 5.178 3.908 1.00 62.13 C ATOM 272 CD LYS A 19 13.207 4.405 4.498 1.00 11.42 C ATOM 273 CE LYS A 19 12.769 3.548 5.676 1.00 64.23 C ATOM 274 NZ LYS A 19 13.916 2.824 6.291 1.00 2.11 N ATOM 0 H LYS A 19 9.371 6.554 3.472 1.00 22.44 H new ATOM 0 HA LYS A 19 10.280 5.213 1.082 1.00 42.32 H new ATOM 0 HB2 LYS A 19 11.155 3.431 3.048 1.00 42.51 H new ATOM 0 HB3 LYS A 19 12.165 4.342 1.943 1.00 42.51 H new ATOM 0 HG2 LYS A 19 12.379 6.161 3.583 1.00 62.13 H new ATOM 0 HG3 LYS A 19 11.283 5.340 4.676 1.00 62.13 H new ATOM 0 HD2 LYS A 19 13.650 3.771 3.730 1.00 11.42 H new ATOM 0 HD3 LYS A 19 13.980 5.102 4.821 1.00 11.42 H new ATOM 0 HE2 LYS A 19 12.293 4.179 6.427 1.00 64.23 H new ATOM 0 HE3 LYS A 19 12.021 2.828 5.343 1.00 64.23 H new ATOM 0 HZ1 LYS A 19 13.577 2.251 7.090 1.00 2.11 H new ATOM 0 HZ2 LYS A 19 14.355 2.203 5.582 1.00 2.11 H new ATOM 0 HZ3 LYS A 19 14.618 3.511 6.631 1.00 2.11 H new ATOM 288 N CYS A 20 8.991 3.013 2.117 1.00 13.33 N ATOM 289 CA CYS A 20 7.873 2.108 2.354 1.00 72.24 C ATOM 290 C CYS A 20 8.085 1.304 3.633 1.00 0.03 C ATOM 291 O CYS A 20 9.220 1.026 4.022 1.00 34.35 O ATOM 292 CB CYS A 20 7.698 1.160 1.166 1.00 75.51 C ATOM 293 SG CYS A 20 6.510 1.746 -0.085 1.00 44.21 S ATOM 0 H CYS A 20 9.797 2.579 1.668 1.00 13.33 H new ATOM 0 HA CYS A 20 6.970 2.708 2.469 1.00 72.24 H new ATOM 0 HB2 CYS A 20 8.667 1.010 0.689 1.00 75.51 H new ATOM 0 HB3 CYS A 20 7.370 0.188 1.536 1.00 75.51 H new ATOM 0 HG CYS A 20 7.072 2.656 -0.825 1.00 44.21 H new ATOM 298 N ILE A 21 6.986 0.934 4.282 1.00 0.42 N ATOM 299 CA ILE A 21 7.052 0.162 5.516 1.00 34.24 C ATOM 300 C ILE A 21 6.060 -0.996 5.493 1.00 31.44 C ATOM 301 O ILE A 21 5.087 -0.978 4.741 1.00 33.52 O ATOM 302 CB ILE A 21 6.767 1.042 6.748 1.00 51.35 C ATOM 303 CG1 ILE A 21 7.172 0.311 8.029 1.00 3.52 C ATOM 304 CG2 ILE A 21 5.296 1.428 6.794 1.00 51.10 C ATOM 305 CD1 ILE A 21 7.774 1.220 9.078 1.00 13.14 C ATOM 0 H ILE A 21 6.040 1.157 3.974 1.00 0.42 H new ATOM 0 HA ILE A 21 8.066 -0.231 5.588 1.00 34.24 H new ATOM 0 HB ILE A 21 7.360 1.954 6.670 1.00 51.35 H new ATOM 0 HG12 ILE A 21 6.296 -0.184 8.448 1.00 3.52 H new ATOM 0 HG13 ILE A 21 7.891 -0.470 7.781 1.00 3.52 H new ATOM 0 HG21 ILE A 21 5.110 2.050 7.670 1.00 51.10 H new ATOM 0 HG22 ILE A 21 5.037 1.984 5.893 1.00 51.10 H new ATOM 0 HG23 ILE A 21 4.685 0.527 6.852 1.00 51.10 H new ATOM 0 HD11 ILE A 21 8.038 0.635 9.959 1.00 13.14 H new ATOM 0 HD12 ILE A 21 8.669 1.695 8.677 1.00 13.14 H new ATOM 0 HD13 ILE A 21 7.050 1.986 9.355 1.00 13.14 H new ATOM 317 N ASN A 22 6.314 -2.002 6.325 1.00 74.04 N ATOM 318 CA ASN A 22 5.442 -3.169 6.401 1.00 42.02 C ATOM 319 C ASN A 22 3.974 -2.757 6.340 1.00 5.34 C ATOM 320 O ASN A 22 3.248 -3.141 5.424 1.00 62.30 O ATOM 321 CB ASN A 22 5.712 -3.949 7.689 1.00 72.52 C ATOM 322 CG ASN A 22 7.065 -4.633 7.678 1.00 5.01 C ATOM 323 OD1 ASN A 22 8.001 -4.171 7.025 1.00 63.20 O ATOM 324 ND2 ASN A 22 7.175 -5.740 8.404 1.00 51.15 N ATOM 0 H ASN A 22 7.116 -2.032 6.955 1.00 74.04 H new ATOM 0 HA ASN A 22 5.656 -3.809 5.545 1.00 42.02 H new ATOM 0 HB2 ASN A 22 5.658 -3.270 8.540 1.00 72.52 H new ATOM 0 HB3 ASN A 22 4.931 -4.697 7.828 1.00 72.52 H new ATOM 0 HD21 ASN A 22 8.062 -6.243 8.436 1.00 51.15 H new ATOM 0 HD22 ASN A 22 6.373 -6.087 8.930 1.00 51.15 H new ATOM 331 N SER A 23 3.545 -1.971 7.323 1.00 22.41 N ATOM 332 CA SER A 23 2.164 -1.509 7.384 1.00 35.10 C ATOM 333 C SER A 23 1.727 -0.924 6.044 1.00 10.24 C ATOM 334 O SER A 23 0.608 -1.155 5.589 1.00 71.11 O ATOM 335 CB SER A 23 2.002 -0.462 8.488 1.00 70.12 C ATOM 336 OG SER A 23 0.810 -0.677 9.224 1.00 4.01 O ATOM 0 H SER A 23 4.134 -1.641 8.087 1.00 22.41 H new ATOM 0 HA SER A 23 1.530 -2.366 7.611 1.00 35.10 H new ATOM 0 HB2 SER A 23 2.860 -0.501 9.159 1.00 70.12 H new ATOM 0 HB3 SER A 23 1.987 0.535 8.048 1.00 70.12 H new ATOM 0 HG SER A 23 0.731 0.004 9.924 1.00 4.01 H new ATOM 342 N ASN A 24 2.620 -0.164 5.419 1.00 60.04 N ATOM 343 CA ASN A 24 2.328 0.456 4.131 1.00 20.22 C ATOM 344 C ASN A 24 3.452 1.399 3.714 1.00 64.11 C ATOM 345 O ASN A 24 4.296 1.050 2.887 1.00 33.13 O ATOM 346 CB ASN A 24 1.004 1.220 4.198 1.00 4.43 C ATOM 347 CG ASN A 24 -0.115 0.503 3.469 1.00 12.22 C ATOM 348 OD1 ASN A 24 0.117 -0.186 2.476 1.00 43.22 O ATOM 349 ND2 ASN A 24 -1.339 0.663 3.961 1.00 64.34 N ATOM 0 H ASN A 24 3.551 0.038 5.783 1.00 60.04 H new ATOM 0 HA ASN A 24 2.246 -0.335 3.385 1.00 20.22 H new ATOM 0 HB2 ASN A 24 0.722 1.362 5.241 1.00 4.43 H new ATOM 0 HB3 ASN A 24 1.138 2.212 3.766 1.00 4.43 H new ATOM 0 HD21 ASN A 24 -2.133 0.205 3.513 1.00 64.34 H new ATOM 0 HD22 ASN A 24 -1.485 1.244 4.787 1.00 64.34 H new ATOM 356 N CYS A 25 3.459 2.595 4.292 1.00 54.42 N ATOM 357 CA CYS A 25 4.478 3.590 3.981 1.00 24.23 C ATOM 358 C CYS A 25 4.791 4.448 5.204 1.00 50.44 C ATOM 359 O CYS A 25 4.094 4.382 6.217 1.00 43.21 O ATOM 360 CB CYS A 25 4.018 4.479 2.824 1.00 23.32 C ATOM 361 SG CYS A 25 5.257 4.681 1.504 1.00 41.20 S ATOM 0 H CYS A 25 2.769 2.899 4.979 1.00 54.42 H new ATOM 0 HA CYS A 25 5.386 3.064 3.686 1.00 24.23 H new ATOM 0 HB2 CYS A 25 3.110 4.056 2.394 1.00 23.32 H new ATOM 0 HB3 CYS A 25 3.757 5.462 3.216 1.00 23.32 H new ATOM 366 N HIS A 26 5.843 5.254 5.100 1.00 2.25 N ATOM 367 CA HIS A 26 6.248 6.127 6.197 1.00 60.12 C ATOM 368 C HIS A 26 7.278 7.149 5.726 1.00 41.15 C ATOM 369 O HIS A 26 8.001 6.916 4.756 1.00 54.20 O ATOM 370 CB HIS A 26 6.822 5.301 7.349 1.00 53.33 C ATOM 371 CG HIS A 26 8.047 4.524 6.977 1.00 51.33 C ATOM 372 ND1 HIS A 26 8.472 4.368 5.674 1.00 30.43 N ATOM 373 CD2 HIS A 26 8.941 3.859 7.745 1.00 11.43 C ATOM 374 CE1 HIS A 26 9.573 3.638 5.658 1.00 45.42 C ATOM 375 NE2 HIS A 26 9.879 3.318 6.902 1.00 65.40 N ATOM 0 H HIS A 26 6.430 5.321 4.269 1.00 2.25 H new ATOM 0 HA HIS A 26 5.365 6.662 6.548 1.00 60.12 H new ATOM 0 HB2 HIS A 26 7.062 5.967 8.178 1.00 53.33 H new ATOM 0 HB3 HIS A 26 6.058 4.610 7.706 1.00 53.33 H new ATOM 0 HD1 HIS A 26 8.009 4.755 4.852 1.00 30.43 H new ATOM 0 HD2 HIS A 26 8.920 3.771 8.821 1.00 11.43 H new ATOM 0 HE1 HIS A 26 10.128 3.352 4.777 1.00 45.42 H new ATOM 383 N CYS A 27 7.340 8.282 6.417 1.00 35.02 N ATOM 384 CA CYS A 27 8.280 9.341 6.070 1.00 74.34 C ATOM 385 C CYS A 27 9.178 9.681 7.255 1.00 63.00 C ATOM 386 O CYS A 27 8.936 9.239 8.378 1.00 21.32 O ATOM 387 CB CYS A 27 7.526 10.591 5.612 1.00 74.22 C ATOM 388 SG CYS A 27 6.157 10.253 4.458 1.00 33.24 S ATOM 0 H CYS A 27 6.749 8.491 7.222 1.00 35.02 H new ATOM 0 HA CYS A 27 8.907 8.983 5.253 1.00 74.34 H new ATOM 0 HB2 CYS A 27 7.130 11.105 6.488 1.00 74.22 H new ATOM 0 HB3 CYS A 27 8.230 11.272 5.134 1.00 74.22 H new ATOM 393 N TYR A 28 10.216 10.469 6.996 1.00 14.34 N ATOM 394 CA TYR A 28 11.152 10.868 8.041 1.00 60.54 C ATOM 395 C TYR A 28 11.495 12.350 7.929 1.00 73.03 C ATOM 396 O TYR A 28 12.016 12.803 6.909 1.00 12.24 O ATOM 397 CB TYR A 28 12.429 10.030 7.956 1.00 30.33 C ATOM 398 CG TYR A 28 12.198 8.551 8.172 1.00 4.12 C ATOM 399 CD1 TYR A 28 11.609 7.769 7.187 1.00 34.43 C ATOM 400 CD2 TYR A 28 12.572 7.936 9.361 1.00 15.32 C ATOM 401 CE1 TYR A 28 11.395 6.418 7.381 1.00 64.52 C ATOM 402 CE2 TYR A 28 12.364 6.585 9.563 1.00 55.52 C ATOM 403 CZ TYR A 28 11.775 5.831 8.570 1.00 73.41 C ATOM 404 OH TYR A 28 11.565 4.485 8.766 1.00 63.31 O ATOM 0 H TYR A 28 10.430 10.844 6.072 1.00 14.34 H new ATOM 0 HA TYR A 28 10.675 10.696 9.006 1.00 60.54 H new ATOM 0 HB2 TYR A 28 12.887 10.179 6.978 1.00 30.33 H new ATOM 0 HB3 TYR A 28 13.140 10.390 8.699 1.00 30.33 H new ATOM 0 HD1 TYR A 28 11.313 8.225 6.254 1.00 34.43 H new ATOM 0 HD2 TYR A 28 13.033 8.524 10.141 1.00 15.32 H new ATOM 0 HE1 TYR A 28 10.933 5.825 6.606 1.00 64.52 H new ATOM 0 HE2 TYR A 28 12.661 6.123 10.493 1.00 55.52 H new ATOM 0 HH TYR A 28 11.337 4.062 7.912 1.00 63.31 H new ATOM 414 N TYR A 29 11.199 13.100 8.984 1.00 33.13 N ATOM 415 CA TYR A 29 11.473 14.532 9.006 1.00 60.23 C ATOM 416 C TYR A 29 12.835 14.816 9.631 1.00 2.21 C ATOM 417 O TYR A 29 13.306 14.066 10.485 1.00 51.15 O ATOM 418 CB TYR A 29 10.380 15.270 9.780 1.00 52.32 C ATOM 419 CG TYR A 29 8.980 14.819 9.430 1.00 31.31 C ATOM 420 CD1 TYR A 29 8.617 14.575 8.111 1.00 32.12 C ATOM 421 CD2 TYR A 29 8.020 14.637 10.418 1.00 61.20 C ATOM 422 CE1 TYR A 29 7.339 14.163 7.787 1.00 73.23 C ATOM 423 CE2 TYR A 29 6.740 14.224 10.103 1.00 62.51 C ATOM 424 CZ TYR A 29 6.404 13.988 8.786 1.00 43.10 C ATOM 425 OH TYR A 29 5.130 13.578 8.468 1.00 71.31 O ATOM 0 H TYR A 29 10.769 12.740 9.836 1.00 33.13 H new ATOM 0 HA TYR A 29 11.484 14.890 7.977 1.00 60.23 H new ATOM 0 HB2 TYR A 29 10.543 15.126 10.848 1.00 52.32 H new ATOM 0 HB3 TYR A 29 10.468 16.339 9.586 1.00 52.32 H new ATOM 0 HD1 TYR A 29 9.346 14.710 7.326 1.00 32.12 H new ATOM 0 HD2 TYR A 29 8.279 14.822 11.450 1.00 61.20 H new ATOM 0 HE1 TYR A 29 7.073 13.979 6.757 1.00 73.23 H new ATOM 0 HE2 TYR A 29 6.006 14.087 10.884 1.00 62.51 H new ATOM 0 HH TYR A 29 4.597 13.502 9.287 1.00 71.31 H new TER 435 TYR A 29