USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 270 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 17 GLN : amide:sc= -2.66 K(o=-4.5,f=-0.16) USER MOD Set 1.2: A 21 ASN : amide:sc= -1.87 K(o=-4.5,f=-0.16) USER MOD Single : A 1 ARG N :NH3+ -167:sc= -0.126 (180deg=-0.459) USER MOD Single : A 13 ASN : amide:sc= -1.56 K(o=-1.6,f=-1) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 16:sc= 0.107 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot -59:sc= 0.85 USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=-0.00091) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.807 4.148 -7.081 1.00 64.44 N ATOM 2 CA ARG A 1 -1.822 5.190 -7.350 1.00 42.20 C ATOM 3 C ARG A 1 -2.457 6.575 -7.260 1.00 14.23 C ATOM 4 O ARG A 1 -2.347 7.380 -8.184 1.00 64.22 O ATOM 5 CB ARG A 1 -1.201 4.992 -8.733 1.00 74.22 C ATOM 6 CG ARG A 1 -0.613 3.606 -8.942 1.00 72.15 C ATOM 7 CD ARG A 1 -0.036 3.451 -10.342 1.00 35.44 C ATOM 8 NE ARG A 1 1.424 3.466 -10.337 1.00 64.10 N ATOM 9 CZ ARG A 1 2.167 2.439 -9.940 1.00 21.20 C ATOM 10 NH1 ARG A 1 1.591 1.321 -9.519 1.00 42.23 N ATOM 11 NH2 ARG A 1 3.491 2.528 -9.965 1.00 21.00 N ATOM 0 H1 ARG A 1 -2.321 3.241 -6.930 1.00 64.44 H new ATOM 0 H2 ARG A 1 -3.351 4.396 -6.230 1.00 64.44 H new ATOM 0 H3 ARG A 1 -3.453 4.063 -7.892 1.00 64.44 H new ATOM 0 HA ARG A 1 -1.039 5.117 -6.595 1.00 42.20 H new ATOM 0 HB2 ARG A 1 -1.961 5.174 -9.493 1.00 74.22 H new ATOM 0 HB3 ARG A 1 -0.418 5.736 -8.881 1.00 74.22 H new ATOM 0 HG2 ARG A 1 0.168 3.426 -8.203 1.00 72.15 H new ATOM 0 HG3 ARG A 1 -1.385 2.854 -8.780 1.00 72.15 H new ATOM 0 HD2 ARG A 1 -0.387 2.516 -10.777 1.00 35.44 H new ATOM 0 HD3 ARG A 1 -0.405 4.256 -10.977 1.00 35.44 H new ATOM 0 HE ARG A 1 1.899 4.311 -10.656 1.00 64.10 H new ATOM 0 HH11 ARG A 1 0.574 1.247 -9.499 1.00 42.23 H new ATOM 0 HH12 ARG A 1 2.165 0.535 -9.215 1.00 42.23 H new ATOM 0 HH21 ARG A 1 3.938 3.385 -10.289 1.00 21.00 H new ATOM 0 HH22 ARG A 1 4.061 1.739 -9.660 1.00 21.00 H new ATOM 22 N ARG A 2 -3.124 6.843 -6.141 1.00 50.34 N ATOM 23 CA ARG A 2 -3.778 8.128 -5.932 1.00 10.22 C ATOM 24 C ARG A 2 -2.753 9.220 -5.642 1.00 40.34 C ATOM 25 O ARG A 2 -1.549 8.960 -5.597 1.00 52.53 O ATOM 26 CB ARG A 2 -4.778 8.034 -4.777 1.00 24.42 C ATOM 27 CG ARG A 2 -6.150 7.537 -5.198 1.00 62.01 C ATOM 28 CD ARG A 2 -7.216 8.601 -4.986 1.00 15.35 C ATOM 29 NE ARG A 2 -8.544 8.019 -4.811 1.00 21.43 N ATOM 30 CZ ARG A 2 -8.965 7.478 -3.672 1.00 61.20 C ATOM 31 NH1 ARG A 2 -8.165 7.447 -2.614 1.00 34.22 N ATOM 32 NH2 ARG A 2 -10.187 6.967 -3.590 1.00 51.15 N ATOM 0 H ARG A 2 -3.225 6.187 -5.366 1.00 50.34 H new ATOM 0 HA ARG A 2 -4.311 8.388 -6.846 1.00 10.22 H new ATOM 0 HB2 ARG A 2 -4.377 7.366 -4.014 1.00 24.42 H new ATOM 0 HB3 ARG A 2 -4.882 9.017 -4.317 1.00 24.42 H new ATOM 0 HG2 ARG A 2 -6.127 7.247 -6.249 1.00 62.01 H new ATOM 0 HG3 ARG A 2 -6.406 6.645 -4.627 1.00 62.01 H new ATOM 0 HD2 ARG A 2 -6.963 9.197 -4.109 1.00 15.35 H new ATOM 0 HD3 ARG A 2 -7.227 9.278 -5.840 1.00 15.35 H new ATOM 0 HE ARG A 2 -9.183 8.028 -5.606 1.00 21.43 H new ATOM 0 HH11 ARG A 2 -7.225 7.839 -2.674 1.00 34.22 H new ATOM 0 HH12 ARG A 2 -8.490 7.031 -1.741 1.00 34.22 H new ATOM 0 HH21 ARG A 2 -10.805 6.989 -4.402 1.00 51.15 H new ATOM 0 HH22 ARG A 2 -10.509 6.552 -2.715 1.00 51.15 H new ATOM 43 N ARG A 3 -3.237 10.443 -5.450 1.00 63.50 N ATOM 44 CA ARG A 3 -2.362 11.575 -5.168 1.00 52.31 C ATOM 45 C ARG A 3 -3.156 12.748 -4.600 1.00 33.34 C ATOM 46 O ARG A 3 -2.983 13.890 -5.026 1.00 42.32 O ATOM 47 CB ARG A 3 -1.628 12.009 -6.438 1.00 34.44 C ATOM 48 CG ARG A 3 -0.361 12.806 -6.168 1.00 3.51 C ATOM 49 CD ARG A 3 -0.113 13.841 -7.253 1.00 53.44 C ATOM 50 NE ARG A 3 1.311 14.107 -7.441 1.00 52.20 N ATOM 51 CZ ARG A 3 1.784 14.995 -8.308 1.00 4.33 C ATOM 52 NH1 ARG A 3 0.952 15.698 -9.062 1.00 71.32 N ATOM 53 NH2 ARG A 3 3.094 15.180 -8.422 1.00 12.34 N ATOM 0 H ARG A 3 -4.230 10.675 -5.485 1.00 63.50 H new ATOM 0 HA ARG A 3 -1.630 11.260 -4.424 1.00 52.31 H new ATOM 0 HB2 ARG A 3 -1.373 11.124 -7.020 1.00 34.44 H new ATOM 0 HB3 ARG A 3 -2.301 12.610 -7.049 1.00 34.44 H new ATOM 0 HG2 ARG A 3 -0.441 13.303 -5.201 1.00 3.51 H new ATOM 0 HG3 ARG A 3 0.491 12.128 -6.108 1.00 3.51 H new ATOM 0 HD2 ARG A 3 -0.544 13.492 -8.192 1.00 53.44 H new ATOM 0 HD3 ARG A 3 -0.624 14.768 -6.993 1.00 53.44 H new ATOM 0 HE ARG A 3 1.978 13.582 -6.876 1.00 52.20 H new ATOM 0 HH11 ARG A 3 -0.055 15.558 -8.978 1.00 71.32 H new ATOM 0 HH12 ARG A 3 1.318 16.379 -9.727 1.00 71.32 H new ATOM 0 HH21 ARG A 3 3.738 14.640 -7.844 1.00 12.34 H new ATOM 0 HH22 ARG A 3 3.457 15.862 -9.088 1.00 12.34 H new ATOM 64 N ARG A 4 -4.024 12.457 -3.638 1.00 3.43 N ATOM 65 CA ARG A 4 -4.847 13.486 -3.014 1.00 41.10 C ATOM 66 C ARG A 4 -4.077 14.197 -1.904 1.00 5.10 C ATOM 67 O ARG A 4 -3.928 15.420 -1.924 1.00 11.43 O ATOM 68 CB ARG A 4 -6.128 12.873 -2.447 1.00 54.20 C ATOM 69 CG ARG A 4 -7.081 12.356 -3.515 1.00 21.42 C ATOM 70 CD ARG A 4 -8.136 13.392 -3.865 1.00 14.54 C ATOM 71 NE ARG A 4 -9.390 13.159 -3.150 1.00 64.41 N ATOM 72 CZ ARG A 4 -10.476 13.906 -3.310 1.00 23.41 C ATOM 73 NH1 ARG A 4 -10.464 14.928 -4.155 1.00 62.55 N ATOM 74 NH2 ARG A 4 -11.578 13.631 -2.624 1.00 2.41 N ATOM 0 H ARG A 4 -4.176 11.517 -3.273 1.00 3.43 H new ATOM 0 HA ARG A 4 -5.111 14.217 -3.778 1.00 41.10 H new ATOM 0 HB2 ARG A 4 -5.864 12.053 -1.780 1.00 54.20 H new ATOM 0 HB3 ARG A 4 -6.643 13.621 -1.844 1.00 54.20 H new ATOM 0 HG2 ARG A 4 -6.518 12.091 -4.410 1.00 21.42 H new ATOM 0 HG3 ARG A 4 -7.566 11.446 -3.162 1.00 21.42 H new ATOM 0 HD2 ARG A 4 -7.761 14.387 -3.625 1.00 14.54 H new ATOM 0 HD3 ARG A 4 -8.322 13.372 -4.939 1.00 14.54 H new ATOM 0 HE ARG A 4 -9.433 12.380 -2.493 1.00 64.41 H new ATOM 0 HH11 ARG A 4 -9.619 15.142 -4.684 1.00 62.55 H new ATOM 0 HH12 ARG A 4 -11.300 15.500 -4.276 1.00 62.55 H new ATOM 0 HH21 ARG A 4 -11.591 12.846 -1.973 1.00 2.41 H new ATOM 0 HH22 ARG A 4 -12.412 14.205 -2.747 1.00 2.41 H new ATOM 85 N ARG A 5 -3.592 13.424 -0.939 1.00 21.10 N ATOM 86 CA ARG A 5 -2.839 13.981 0.179 1.00 11.13 C ATOM 87 C ARG A 5 -1.484 13.294 0.318 1.00 24.11 C ATOM 88 O ARG A 5 -0.947 13.173 1.419 1.00 1.00 O ATOM 89 CB ARG A 5 -3.633 13.834 1.479 1.00 3.03 C ATOM 90 CG ARG A 5 -4.811 14.788 1.584 1.00 25.00 C ATOM 91 CD ARG A 5 -5.812 14.324 2.631 1.00 42.31 C ATOM 92 NE ARG A 5 -7.023 15.140 2.631 1.00 54.41 N ATOM 93 CZ ARG A 5 -7.113 16.323 3.227 1.00 30.15 C ATOM 94 NH1 ARG A 5 -6.068 16.826 3.869 1.00 33.53 N ATOM 95 NH2 ARG A 5 -8.250 17.006 3.182 1.00 61.30 N ATOM 0 H ARG A 5 -3.706 12.411 -0.908 1.00 21.10 H new ATOM 0 HA ARG A 5 -2.671 15.040 -0.019 1.00 11.13 H new ATOM 0 HB2 ARG A 5 -3.998 12.810 1.558 1.00 3.03 H new ATOM 0 HB3 ARG A 5 -2.965 14.001 2.324 1.00 3.03 H new ATOM 0 HG2 ARG A 5 -4.452 15.785 1.839 1.00 25.00 H new ATOM 0 HG3 ARG A 5 -5.305 14.866 0.616 1.00 25.00 H new ATOM 0 HD2 ARG A 5 -6.076 13.283 2.443 1.00 42.31 H new ATOM 0 HD3 ARG A 5 -5.349 14.363 3.617 1.00 42.31 H new ATOM 0 HE ARG A 5 -7.846 14.781 2.146 1.00 54.41 H new ATOM 0 HH11 ARG A 5 -5.192 16.304 3.906 1.00 33.53 H new ATOM 0 HH12 ARG A 5 -6.139 17.735 4.326 1.00 33.53 H new ATOM 0 HH21 ARG A 5 -9.056 16.622 2.689 1.00 61.30 H new ATOM 0 HH22 ARG A 5 -8.318 17.915 3.640 1.00 61.30 H new ATOM 106 N ARG A 6 -0.935 12.846 -0.807 1.00 31.12 N ATOM 107 CA ARG A 6 0.356 12.169 -0.811 1.00 70.11 C ATOM 108 C ARG A 6 0.354 10.988 0.156 1.00 41.21 C ATOM 109 O ARG A 6 1.028 10.995 1.186 1.00 4.54 O ATOM 110 CB ARG A 6 1.469 13.147 -0.433 1.00 44.32 C ATOM 111 CG ARG A 6 1.781 14.163 -1.520 1.00 5.30 C ATOM 112 CD ARG A 6 2.619 15.315 -0.983 1.00 15.05 C ATOM 113 NE ARG A 6 3.918 15.402 -1.644 1.00 35.24 N ATOM 114 CZ ARG A 6 4.077 15.798 -2.902 1.00 24.50 C ATOM 115 NH1 ARG A 6 3.025 16.144 -3.629 1.00 72.42 N ATOM 116 NH2 ARG A 6 5.293 15.850 -3.432 1.00 10.51 N ATOM 0 H ARG A 6 -1.365 12.940 -1.727 1.00 31.12 H new ATOM 0 HA ARG A 6 0.537 11.793 -1.818 1.00 70.11 H new ATOM 0 HB2 ARG A 6 1.183 13.676 0.476 1.00 44.32 H new ATOM 0 HB3 ARG A 6 2.374 12.584 -0.203 1.00 44.32 H new ATOM 0 HG2 ARG A 6 2.314 13.673 -2.335 1.00 5.30 H new ATOM 0 HG3 ARG A 6 0.851 14.551 -1.935 1.00 5.30 H new ATOM 0 HD2 ARG A 6 2.079 16.251 -1.121 1.00 15.05 H new ATOM 0 HD3 ARG A 6 2.766 15.187 0.089 1.00 15.05 H new ATOM 0 HE ARG A 6 4.749 15.145 -1.111 1.00 35.24 H new ATOM 0 HH11 ARG A 6 2.090 16.107 -3.223 1.00 72.42 H new ATOM 0 HH12 ARG A 6 3.150 16.448 -4.595 1.00 72.42 H new ATOM 0 HH21 ARG A 6 6.105 15.586 -2.873 1.00 10.51 H new ATOM 0 HH22 ARG A 6 5.416 16.154 -4.398 1.00 10.51 H new ATOM 127 N PRO A 7 -0.422 9.947 -0.183 1.00 61.22 N ATOM 128 CA PRO A 7 -0.530 8.740 0.640 1.00 20.34 C ATOM 129 C PRO A 7 0.752 7.913 0.630 1.00 44.33 C ATOM 130 O PRO A 7 1.674 8.165 -0.146 1.00 52.34 O ATOM 131 CB PRO A 7 -1.673 7.962 -0.019 1.00 61.04 C ATOM 132 CG PRO A 7 -1.680 8.429 -1.435 1.00 12.20 C ATOM 133 CD PRO A 7 -1.251 9.869 -1.397 1.00 44.35 C ATOM 0 HA PRO A 7 -0.706 8.977 1.689 1.00 20.34 H new ATOM 0 HB2 PRO A 7 -1.507 6.886 0.043 1.00 61.04 H new ATOM 0 HB3 PRO A 7 -2.625 8.166 0.470 1.00 61.04 H new ATOM 0 HG2 PRO A 7 -1.000 7.835 -2.045 1.00 12.20 H new ATOM 0 HG3 PRO A 7 -2.673 8.329 -1.874 1.00 12.20 H new ATOM 0 HD2 PRO A 7 -0.686 10.143 -2.288 1.00 44.35 H new ATOM 0 HD3 PRO A 7 -2.107 10.542 -1.343 1.00 44.35 H new ATOM 138 N PRO A 8 0.812 6.904 1.510 1.00 63.32 N ATOM 139 CA PRO A 8 1.978 6.020 1.622 1.00 54.34 C ATOM 140 C PRO A 8 2.126 5.104 0.412 1.00 35.12 C ATOM 141 O PRO A 8 3.209 4.991 -0.165 1.00 22.30 O ATOM 142 CB PRO A 8 1.681 5.200 2.879 1.00 33.25 C ATOM 143 CG PRO A 8 0.197 5.215 3.001 1.00 34.11 C ATOM 144 CD PRO A 8 -0.249 6.547 2.466 1.00 15.52 C ATOM 0 HA PRO A 8 2.912 6.580 1.673 1.00 54.34 H new ATOM 0 HB2 PRO A 8 2.060 4.182 2.786 1.00 33.25 H new ATOM 0 HB3 PRO A 8 2.155 5.638 3.758 1.00 33.25 H new ATOM 0 HG2 PRO A 8 -0.249 4.398 2.435 1.00 34.11 H new ATOM 0 HG3 PRO A 8 -0.111 5.089 4.039 1.00 34.11 H new ATOM 0 HD2 PRO A 8 -1.222 6.479 1.979 1.00 15.52 H new ATOM 0 HD3 PRO A 8 -0.341 7.288 3.260 1.00 15.52 H new ATOM 149 N CYS A 9 1.033 4.451 0.031 1.00 31.35 N ATOM 150 CA CYS A 9 1.043 3.543 -1.110 1.00 21.34 C ATOM 151 C CYS A 9 1.538 4.254 -2.366 1.00 24.52 C ATOM 152 O CYS A 9 2.043 3.620 -3.292 1.00 3.23 O ATOM 153 CB CYS A 9 -0.359 2.980 -1.350 1.00 53.02 C ATOM 154 SG CYS A 9 -0.395 1.185 -1.661 1.00 62.22 S ATOM 0 H CYS A 9 0.129 4.534 0.496 1.00 31.35 H new ATOM 0 HA CYS A 9 1.725 2.723 -0.885 1.00 21.34 H new ATOM 0 HB2 CYS A 9 -0.981 3.200 -0.482 1.00 53.02 H new ATOM 0 HB3 CYS A 9 -0.805 3.495 -2.201 1.00 53.02 H new ATOM 158 N GLU A 10 1.393 5.575 -2.388 1.00 14.23 N ATOM 159 CA GLU A 10 1.826 6.372 -3.530 1.00 12.51 C ATOM 160 C GLU A 10 3.327 6.636 -3.471 1.00 63.03 C ATOM 161 O GLU A 10 4.067 6.288 -4.391 1.00 13.40 O ATOM 162 CB GLU A 10 1.063 7.698 -3.573 1.00 71.22 C ATOM 163 CG GLU A 10 1.517 8.624 -4.689 1.00 14.11 C ATOM 164 CD GLU A 10 2.678 9.508 -4.278 1.00 22.24 C ATOM 165 OE1 GLU A 10 2.490 10.351 -3.375 1.00 51.03 O ATOM 166 OE2 GLU A 10 3.774 9.357 -4.858 1.00 4.31 O ATOM 0 H GLU A 10 0.979 6.116 -1.629 1.00 14.23 H new ATOM 0 HA GLU A 10 1.610 5.808 -4.438 1.00 12.51 H new ATOM 0 HB2 GLU A 10 -0.001 7.492 -3.693 1.00 71.22 H new ATOM 0 HB3 GLU A 10 1.183 8.208 -2.617 1.00 71.22 H new ATOM 0 HG2 GLU A 10 1.807 8.028 -5.554 1.00 14.11 H new ATOM 0 HG3 GLU A 10 0.681 9.250 -4.999 1.00 14.11 H new ATOM 171 N ASP A 11 3.769 7.257 -2.382 1.00 72.12 N ATOM 172 CA ASP A 11 5.182 7.569 -2.201 1.00 64.42 C ATOM 173 C ASP A 11 6.046 6.336 -2.445 1.00 13.10 C ATOM 174 O ASP A 11 6.916 6.337 -3.317 1.00 15.14 O ATOM 175 CB ASP A 11 5.429 8.110 -0.793 1.00 23.54 C ATOM 176 CG ASP A 11 5.774 9.587 -0.793 1.00 24.32 C ATOM 177 OD1 ASP A 11 4.840 10.415 -0.841 1.00 71.41 O ATOM 178 OD2 ASP A 11 6.979 9.915 -0.743 1.00 4.24 O ATOM 0 H ASP A 11 3.169 7.554 -1.612 1.00 72.12 H new ATOM 0 HA ASP A 11 5.457 8.332 -2.929 1.00 64.42 H new ATOM 0 HB2 ASP A 11 4.540 7.947 -0.183 1.00 23.54 H new ATOM 0 HB3 ASP A 11 6.241 7.550 -0.329 1.00 23.54 H new ATOM 182 N VAL A 12 5.803 5.285 -1.668 1.00 60.21 N ATOM 183 CA VAL A 12 6.558 4.045 -1.799 1.00 24.30 C ATOM 184 C VAL A 12 6.164 3.294 -3.065 1.00 34.53 C ATOM 185 O VAL A 12 6.863 2.378 -3.498 1.00 60.30 O ATOM 186 CB VAL A 12 6.346 3.127 -0.582 1.00 31.11 C ATOM 187 CG1 VAL A 12 6.663 3.868 0.709 1.00 71.34 C ATOM 188 CG2 VAL A 12 4.923 2.590 -0.561 1.00 4.53 C ATOM 0 H VAL A 12 5.088 5.268 -0.941 1.00 60.21 H new ATOM 0 HA VAL A 12 7.611 4.320 -1.856 1.00 24.30 H new ATOM 0 HB VAL A 12 7.029 2.281 -0.665 1.00 31.11 H new ATOM 0 HG11 VAL A 12 6.507 3.203 1.558 1.00 71.34 H new ATOM 0 HG12 VAL A 12 7.701 4.199 0.693 1.00 71.34 H new ATOM 0 HG13 VAL A 12 6.008 4.734 0.802 1.00 71.34 H new ATOM 0 HG21 VAL A 12 4.791 1.943 0.306 1.00 4.53 H new ATOM 0 HG22 VAL A 12 4.221 3.422 -0.503 1.00 4.53 H new ATOM 0 HG23 VAL A 12 4.736 2.020 -1.471 1.00 4.53 H new ATOM 198 N ASN A 13 5.040 3.685 -3.654 1.00 10.14 N ATOM 199 CA ASN A 13 4.552 3.048 -4.870 1.00 75.53 C ATOM 200 C ASN A 13 4.492 1.532 -4.705 1.00 62.12 C ATOM 201 O ASN A 13 4.727 0.784 -5.653 1.00 15.53 O ATOM 202 CB ASN A 13 5.450 3.406 -6.056 1.00 45.34 C ATOM 203 CG ASN A 13 5.357 4.873 -6.429 1.00 31.01 C ATOM 204 OD1 ASN A 13 4.467 5.279 -7.178 1.00 63.44 O ATOM 205 ND2 ASN A 13 6.276 5.678 -5.908 1.00 13.11 N ATOM 0 H ASN A 13 4.449 4.441 -3.308 1.00 10.14 H new ATOM 0 HA ASN A 13 3.544 3.416 -5.061 1.00 75.53 H new ATOM 0 HB2 ASN A 13 6.484 3.161 -5.813 1.00 45.34 H new ATOM 0 HB3 ASN A 13 5.172 2.797 -6.916 1.00 45.34 H new ATOM 0 HD21 ASN A 13 6.262 6.675 -6.124 1.00 13.11 H new ATOM 0 HD22 ASN A 13 6.996 5.299 -5.292 1.00 13.11 H new ATOM 211 N GLY A 14 4.176 1.086 -3.493 1.00 24.45 N ATOM 212 CA GLY A 14 4.090 -0.337 -3.224 1.00 73.14 C ATOM 213 C GLY A 14 3.059 -1.030 -4.093 1.00 45.21 C ATOM 214 O GLY A 14 2.469 -0.412 -4.979 1.00 25.50 O ATOM 0 H GLY A 14 3.978 1.686 -2.692 1.00 24.45 H new ATOM 0 HA2 GLY A 14 5.066 -0.794 -3.388 1.00 73.14 H new ATOM 0 HA3 GLY A 14 3.839 -0.491 -2.175 1.00 73.14 H new ATOM 218 N GLN A 15 2.845 -2.317 -3.840 1.00 40.25 N ATOM 219 CA GLN A 15 1.879 -3.095 -4.608 1.00 70.11 C ATOM 220 C GLN A 15 0.589 -3.293 -3.819 1.00 53.41 C ATOM 221 O GLN A 15 0.553 -3.088 -2.606 1.00 74.15 O ATOM 222 CB GLN A 15 2.474 -4.452 -4.987 1.00 13.10 C ATOM 223 CG GLN A 15 3.031 -4.499 -6.401 1.00 32.05 C ATOM 224 CD GLN A 15 2.912 -5.874 -7.029 1.00 43.22 C ATOM 225 OE1 GLN A 15 1.847 -6.258 -7.513 1.00 2.05 O ATOM 226 NE2 GLN A 15 4.009 -6.623 -7.028 1.00 12.32 N ATOM 0 H GLN A 15 3.326 -2.843 -3.110 1.00 40.25 H new ATOM 0 HA GLN A 15 1.644 -2.542 -5.518 1.00 70.11 H new ATOM 0 HB2 GLN A 15 3.269 -4.700 -4.284 1.00 13.10 H new ATOM 0 HB3 GLN A 15 1.706 -5.218 -4.882 1.00 13.10 H new ATOM 0 HG2 GLN A 15 2.503 -3.774 -7.020 1.00 32.05 H new ATOM 0 HG3 GLN A 15 4.079 -4.200 -6.385 1.00 32.05 H new ATOM 0 HE21 GLN A 15 4.871 -6.265 -6.616 1.00 12.32 H new ATOM 0 HE22 GLN A 15 3.990 -7.556 -7.439 1.00 12.32 H new ATOM 233 N CYS A 16 -0.470 -3.693 -4.517 1.00 64.14 N ATOM 234 CA CYS A 16 -1.763 -3.918 -3.884 1.00 3.10 C ATOM 235 C CYS A 16 -2.191 -5.376 -4.025 1.00 63.52 C ATOM 236 O CYS A 16 -2.455 -5.852 -5.128 1.00 2.40 O ATOM 237 CB CYS A 16 -2.823 -3.003 -4.500 1.00 73.44 C ATOM 238 SG CYS A 16 -2.553 -1.230 -4.178 1.00 2.32 S ATOM 0 H CYS A 16 -0.457 -3.868 -5.522 1.00 64.14 H new ATOM 0 HA CYS A 16 -1.665 -3.687 -2.823 1.00 3.10 H new ATOM 0 HB2 CYS A 16 -2.847 -3.166 -5.577 1.00 73.44 H new ATOM 0 HB3 CYS A 16 -3.802 -3.287 -4.113 1.00 73.44 H new ATOM 242 N GLN A 17 -2.255 -6.079 -2.898 1.00 64.43 N ATOM 243 CA GLN A 17 -2.649 -7.482 -2.895 1.00 52.11 C ATOM 244 C GLN A 17 -3.112 -7.916 -1.508 1.00 24.32 C ATOM 245 O GLN A 17 -2.851 -7.252 -0.505 1.00 25.32 O ATOM 246 CB GLN A 17 -1.485 -8.362 -3.357 1.00 4.24 C ATOM 247 CG GLN A 17 -0.129 -7.687 -3.236 1.00 34.02 C ATOM 248 CD GLN A 17 1.005 -8.566 -3.727 1.00 32.23 C ATOM 249 OE1 GLN A 17 1.453 -8.442 -4.867 1.00 4.43 O ATOM 250 NE2 GLN A 17 1.475 -9.461 -2.866 1.00 34.30 N ATOM 0 H GLN A 17 -2.039 -5.699 -1.976 1.00 64.43 H new ATOM 0 HA GLN A 17 -3.482 -7.600 -3.588 1.00 52.11 H new ATOM 0 HB2 GLN A 17 -1.479 -9.280 -2.769 1.00 4.24 H new ATOM 0 HB3 GLN A 17 -1.647 -8.650 -4.396 1.00 4.24 H new ATOM 0 HG2 GLN A 17 -0.137 -6.758 -3.806 1.00 34.02 H new ATOM 0 HG3 GLN A 17 0.048 -7.420 -2.194 1.00 34.02 H new ATOM 0 HE21 GLN A 17 1.073 -9.529 -1.931 1.00 34.30 H new ATOM 0 HE22 GLN A 17 2.238 -10.081 -3.140 1.00 34.30 H new ATOM 257 N PRO A 18 -3.816 -9.056 -1.448 1.00 4.24 N ATOM 258 CA PRO A 18 -4.329 -9.602 -0.188 1.00 15.12 C ATOM 259 C PRO A 18 -3.217 -10.128 0.712 1.00 24.31 C ATOM 260 O PRO A 18 -2.033 -9.955 0.417 1.00 32.44 O ATOM 261 CB PRO A 18 -5.235 -10.749 -0.643 1.00 55.25 C ATOM 262 CG PRO A 18 -4.695 -11.155 -1.971 1.00 42.30 C ATOM 263 CD PRO A 18 -4.164 -9.898 -2.605 1.00 1.34 C ATOM 0 HA PRO A 18 -4.841 -8.845 0.406 1.00 15.12 H new ATOM 0 HB2 PRO A 18 -5.210 -11.578 0.065 1.00 55.25 H new ATOM 0 HB3 PRO A 18 -6.273 -10.427 -0.720 1.00 55.25 H new ATOM 0 HG2 PRO A 18 -3.906 -11.899 -1.860 1.00 42.30 H new ATOM 0 HG3 PRO A 18 -5.473 -11.604 -2.588 1.00 42.30 H new ATOM 0 HD2 PRO A 18 -3.295 -10.100 -3.232 1.00 1.34 H new ATOM 0 HD3 PRO A 18 -4.911 -9.421 -3.240 1.00 1.34 H new ATOM 268 N ARG A 19 -3.603 -10.770 1.810 1.00 63.44 N ATOM 269 CA ARG A 19 -2.637 -11.319 2.753 1.00 12.05 C ATOM 270 C ARG A 19 -2.161 -12.697 2.303 1.00 60.04 C ATOM 271 O ARG A 19 -1.266 -13.284 2.909 1.00 65.31 O ATOM 272 CB ARG A 19 -3.253 -11.412 4.151 1.00 53.44 C ATOM 273 CG ARG A 19 -4.509 -12.266 4.207 1.00 31.41 C ATOM 274 CD ARG A 19 -5.651 -11.532 4.892 1.00 32.34 C ATOM 275 NE ARG A 19 -6.955 -12.060 4.501 1.00 11.10 N ATOM 276 CZ ARG A 19 -8.108 -11.576 4.948 1.00 34.25 C ATOM 277 NH1 ARG A 19 -8.119 -10.559 5.800 1.00 71.44 N ATOM 278 NH2 ARG A 19 -9.254 -12.111 4.546 1.00 63.32 N ATOM 0 H ARG A 19 -4.578 -10.922 2.068 1.00 63.44 H new ATOM 0 HA ARG A 19 -1.778 -10.649 2.786 1.00 12.05 H new ATOM 0 HB2 ARG A 19 -2.513 -11.823 4.838 1.00 53.44 H new ATOM 0 HB3 ARG A 19 -3.491 -10.408 4.502 1.00 53.44 H new ATOM 0 HG2 ARG A 19 -4.807 -12.543 3.196 1.00 31.41 H new ATOM 0 HG3 ARG A 19 -4.297 -13.192 4.742 1.00 31.41 H new ATOM 0 HD2 ARG A 19 -5.537 -11.613 5.973 1.00 32.34 H new ATOM 0 HD3 ARG A 19 -5.600 -10.472 4.644 1.00 32.34 H new ATOM 0 HE ARG A 19 -6.982 -12.844 3.849 1.00 11.10 H new ATOM 0 HH11 ARG A 19 -7.240 -10.147 6.113 1.00 71.44 H new ATOM 0 HH12 ARG A 19 -9.006 -10.189 6.142 1.00 71.44 H new ATOM 0 HH21 ARG A 19 -9.250 -12.895 3.893 1.00 63.32 H new ATOM 0 HH22 ARG A 19 -10.139 -11.739 4.890 1.00 63.32 H new ATOM 289 N GLY A 20 -2.765 -13.207 1.234 1.00 13.31 N ATOM 290 CA GLY A 20 -2.391 -14.512 0.722 1.00 41.23 C ATOM 291 C GLY A 20 -1.178 -14.452 -0.184 1.00 63.01 C ATOM 292 O GLY A 20 -1.213 -14.938 -1.313 1.00 15.21 O ATOM 0 H GLY A 20 -3.507 -12.739 0.713 1.00 13.31 H new ATOM 0 HA2 GLY A 20 -2.184 -15.181 1.557 1.00 41.23 H new ATOM 0 HA3 GLY A 20 -3.231 -14.938 0.173 1.00 41.23 H new ATOM 296 N ASN A 21 -0.100 -13.851 0.311 1.00 5.51 N ATOM 297 CA ASN A 21 1.129 -13.726 -0.463 1.00 4.01 C ATOM 298 C ASN A 21 2.316 -13.424 0.446 1.00 33.41 C ATOM 299 O ASN A 21 2.164 -12.939 1.567 1.00 70.31 O ATOM 300 CB ASN A 21 0.986 -12.624 -1.515 1.00 1.35 C ATOM 301 CG ASN A 21 0.044 -11.520 -1.071 1.00 22.43 C ATOM 302 OD1 ASN A 21 0.369 -10.734 -0.181 1.00 74.34 O ATOM 303 ND2 ASN A 21 -1.128 -11.458 -1.690 1.00 65.34 N ATOM 0 H ASN A 21 -0.053 -13.443 1.245 1.00 5.51 H new ATOM 0 HA ASN A 21 1.310 -14.677 -0.965 1.00 4.01 H new ATOM 0 HB2 ASN A 21 1.967 -12.198 -1.727 1.00 1.35 H new ATOM 0 HB3 ASN A 21 0.620 -13.058 -2.445 1.00 1.35 H new ATOM 0 HD21 ASN A 21 -1.803 -10.737 -1.434 1.00 65.34 H new ATOM 0 HD22 ASN A 21 -1.354 -12.131 -2.422 1.00 65.34 H new ATOM 309 N PRO A 22 3.529 -13.720 -0.046 1.00 5.32 N ATOM 310 CA PRO A 22 4.766 -13.488 0.705 1.00 63.31 C ATOM 311 C PRO A 22 5.082 -12.003 0.859 1.00 35.33 C ATOM 312 O PRO A 22 5.823 -11.606 1.759 1.00 73.05 O ATOM 313 CB PRO A 22 5.833 -14.176 -0.149 1.00 70.03 C ATOM 314 CG PRO A 22 5.275 -14.171 -1.529 1.00 51.13 C ATOM 315 CD PRO A 22 3.784 -14.302 -1.374 1.00 71.32 C ATOM 0 HA PRO A 22 4.703 -13.871 1.723 1.00 63.31 H new ATOM 0 HB2 PRO A 22 6.782 -13.641 -0.104 1.00 70.03 H new ATOM 0 HB3 PRO A 22 6.023 -15.192 0.197 1.00 70.03 H new ATOM 0 HG2 PRO A 22 5.534 -13.250 -2.051 1.00 51.13 H new ATOM 0 HG3 PRO A 22 5.680 -14.995 -2.117 1.00 51.13 H new ATOM 0 HD2 PRO A 22 3.249 -13.765 -2.158 1.00 71.32 H new ATOM 0 HD3 PRO A 22 3.464 -15.343 -1.425 1.00 71.32 H new ATOM 320 N CYS A 23 4.514 -11.188 -0.023 1.00 74.14 N ATOM 321 CA CYS A 23 4.734 -9.748 0.013 1.00 33.34 C ATOM 322 C CYS A 23 4.474 -9.194 1.412 1.00 41.32 C ATOM 323 O CYS A 23 3.521 -9.593 2.083 1.00 51.33 O ATOM 324 CB CYS A 23 3.829 -9.047 -1.002 1.00 25.12 C ATOM 325 SG CYS A 23 4.485 -7.459 -1.609 1.00 41.13 S ATOM 0 H CYS A 23 3.897 -11.501 -0.772 1.00 74.14 H new ATOM 0 HA CYS A 23 5.775 -9.557 -0.247 1.00 33.34 H new ATOM 0 HB2 CYS A 23 3.671 -9.711 -1.852 1.00 25.12 H new ATOM 0 HB3 CYS A 23 2.854 -8.875 -0.546 1.00 25.12 H new ATOM 329 N LEU A 24 5.328 -8.273 1.845 1.00 40.34 N ATOM 330 CA LEU A 24 5.191 -7.662 3.163 1.00 30.23 C ATOM 331 C LEU A 24 3.921 -6.822 3.245 1.00 52.51 C ATOM 332 O LEU A 24 3.107 -6.816 2.320 1.00 20.24 O ATOM 333 CB LEU A 24 6.411 -6.794 3.473 1.00 70.12 C ATOM 334 CG LEU A 24 6.861 -6.768 4.934 1.00 43.01 C ATOM 335 CD1 LEU A 24 8.059 -7.682 5.141 1.00 35.11 C ATOM 336 CD2 LEU A 24 7.194 -5.347 5.365 1.00 43.35 C ATOM 0 H LEU A 24 6.122 -7.933 1.303 1.00 40.34 H new ATOM 0 HA LEU A 24 5.124 -8.461 3.901 1.00 30.23 H new ATOM 0 HB2 LEU A 24 7.244 -7.142 2.863 1.00 70.12 H new ATOM 0 HB3 LEU A 24 6.194 -5.772 3.162 1.00 70.12 H new ATOM 0 HG LEU A 24 6.040 -7.132 5.552 1.00 43.01 H new ATOM 0 HD11 LEU A 24 8.365 -7.650 6.187 1.00 35.11 H new ATOM 0 HD12 LEU A 24 7.788 -8.703 4.873 1.00 35.11 H new ATOM 0 HD13 LEU A 24 8.884 -7.349 4.512 1.00 35.11 H new ATOM 0 HD21 LEU A 24 7.512 -5.348 6.407 1.00 43.35 H new ATOM 0 HD22 LEU A 24 7.998 -4.956 4.741 1.00 43.35 H new ATOM 0 HD23 LEU A 24 6.311 -4.717 5.256 1.00 43.35 H new ATOM 347 N ARG A 25 3.758 -6.111 4.356 1.00 71.31 N ATOM 348 CA ARG A 25 2.587 -5.267 4.558 1.00 24.10 C ATOM 349 C ARG A 25 2.999 -3.816 4.795 1.00 52.14 C ATOM 350 O ARG A 25 4.107 -3.540 5.255 1.00 15.13 O ATOM 351 CB ARG A 25 1.763 -5.773 5.743 1.00 55.14 C ATOM 352 CG ARG A 25 2.468 -5.627 7.083 1.00 33.40 C ATOM 353 CD ARG A 25 3.451 -6.763 7.321 1.00 61.43 C ATOM 354 NE ARG A 25 3.060 -7.596 8.454 1.00 2.51 N ATOM 355 CZ ARG A 25 3.670 -8.733 8.775 1.00 5.54 C ATOM 356 NH1 ARG A 25 4.693 -9.167 8.055 1.00 50.12 N ATOM 357 NH2 ARG A 25 3.254 -9.436 9.821 1.00 23.45 N ATOM 0 H ARG A 25 4.422 -6.103 5.130 1.00 71.31 H new ATOM 0 HA ARG A 25 1.977 -5.313 3.656 1.00 24.10 H new ATOM 0 HB2 ARG A 25 0.819 -5.228 5.777 1.00 55.14 H new ATOM 0 HB3 ARG A 25 1.519 -6.823 5.583 1.00 55.14 H new ATOM 0 HG2 ARG A 25 2.996 -4.674 7.116 1.00 33.40 H new ATOM 0 HG3 ARG A 25 1.729 -5.610 7.884 1.00 33.40 H new ATOM 0 HD2 ARG A 25 3.517 -7.379 6.424 1.00 61.43 H new ATOM 0 HD3 ARG A 25 4.444 -6.351 7.499 1.00 61.43 H new ATOM 0 HE ARG A 25 2.277 -7.289 9.031 1.00 2.51 H new ATOM 0 HH11 ARG A 25 5.016 -8.629 7.251 1.00 50.12 H new ATOM 0 HH12 ARG A 25 5.158 -10.040 8.304 1.00 50.12 H new ATOM 0 HH21 ARG A 25 2.467 -9.104 10.378 1.00 23.45 H new ATOM 0 HH22 ARG A 25 3.722 -10.308 10.068 1.00 23.45 H new ATOM 368 N LEU A 26 2.098 -2.892 4.477 1.00 71.24 N ATOM 369 CA LEU A 26 2.367 -1.469 4.654 1.00 75.50 C ATOM 370 C LEU A 26 1.184 -0.770 5.317 1.00 61.21 C ATOM 371 O LEU A 26 1.247 -0.401 6.490 1.00 40.13 O ATOM 372 CB LEU A 26 2.669 -0.816 3.304 1.00 2.22 C ATOM 373 CG LEU A 26 4.127 -0.871 2.843 1.00 42.52 C ATOM 374 CD1 LEU A 26 4.223 -0.609 1.348 1.00 3.22 C ATOM 375 CD2 LEU A 26 4.968 0.133 3.618 1.00 60.41 C ATOM 0 H LEU A 26 1.176 -3.103 4.096 1.00 71.24 H new ATOM 0 HA LEU A 26 3.236 -1.366 5.303 1.00 75.50 H new ATOM 0 HB2 LEU A 26 2.050 -1.295 2.545 1.00 2.22 H new ATOM 0 HB3 LEU A 26 2.363 0.229 3.352 1.00 2.22 H new ATOM 0 HG LEU A 26 4.515 -1.870 3.042 1.00 42.52 H new ATOM 0 HD11 LEU A 26 5.267 -0.652 1.037 1.00 3.22 H new ATOM 0 HD12 LEU A 26 3.653 -1.365 0.809 1.00 3.22 H new ATOM 0 HD13 LEU A 26 3.818 0.378 1.125 1.00 3.22 H new ATOM 0 HD21 LEU A 26 6.002 0.081 3.278 1.00 60.41 H new ATOM 0 HD22 LEU A 26 4.581 1.138 3.450 1.00 60.41 H new ATOM 0 HD23 LEU A 26 4.924 -0.100 4.682 1.00 60.41 H new ATOM 386 N ARG A 27 0.106 -0.594 4.559 1.00 72.40 N ATOM 387 CA ARG A 27 -1.090 0.059 5.074 1.00 30.11 C ATOM 388 C ARG A 27 -2.311 -0.306 4.234 1.00 1.31 C ATOM 389 O ARG A 27 -2.217 -1.086 3.288 1.00 62.02 O ATOM 390 CB ARG A 27 -0.903 1.578 5.088 1.00 73.41 C ATOM 391 CG ARG A 27 -0.204 2.094 6.335 1.00 13.40 C ATOM 392 CD ARG A 27 1.243 2.461 6.052 1.00 61.51 C ATOM 393 NE ARG A 27 2.056 2.462 7.265 1.00 71.25 N ATOM 394 CZ ARG A 27 3.347 2.773 7.285 1.00 74.21 C ATOM 395 NH1 ARG A 27 3.969 3.107 6.162 1.00 3.35 N ATOM 396 NH2 ARG A 27 4.019 2.751 8.429 1.00 12.42 N ATOM 0 H ARG A 27 0.037 -0.895 3.587 1.00 72.40 H new ATOM 0 HA ARG A 27 -1.253 -0.289 6.094 1.00 30.11 H new ATOM 0 HB2 ARG A 27 -0.327 1.873 4.211 1.00 73.41 H new ATOM 0 HB3 ARG A 27 -1.879 2.057 5.004 1.00 73.41 H new ATOM 0 HG2 ARG A 27 -0.734 2.967 6.715 1.00 13.40 H new ATOM 0 HG3 ARG A 27 -0.242 1.334 7.115 1.00 13.40 H new ATOM 0 HD2 ARG A 27 1.662 1.755 5.335 1.00 61.51 H new ATOM 0 HD3 ARG A 27 1.283 3.447 5.588 1.00 61.51 H new ATOM 0 HE ARG A 27 1.608 2.210 8.146 1.00 71.25 H new ATOM 0 HH11 ARG A 27 3.456 3.125 5.281 1.00 3.35 H new ATOM 0 HH12 ARG A 27 4.961 3.346 6.180 1.00 3.35 H new ATOM 0 HH21 ARG A 27 3.544 2.495 9.295 1.00 12.42 H new ATOM 0 HH22 ARG A 27 5.010 2.990 8.443 1.00 12.42 H new ATOM 407 N GLY A 28 -3.460 0.265 4.589 1.00 62.20 N ATOM 408 CA GLY A 28 -4.683 -0.013 3.860 1.00 43.24 C ATOM 409 C GLY A 28 -4.985 1.041 2.813 1.00 40.32 C ATOM 410 O GLY A 28 -6.112 1.141 2.330 1.00 14.25 O ATOM 0 H GLY A 28 -3.564 0.915 5.368 1.00 62.20 H new ATOM 0 HA2 GLY A 28 -4.602 -0.987 3.378 1.00 43.24 H new ATOM 0 HA3 GLY A 28 -5.515 -0.073 4.562 1.00 43.24 H new ATOM 414 N ALA A 29 -3.975 1.833 2.463 1.00 15.44 N ATOM 415 CA ALA A 29 -4.140 2.884 1.467 1.00 22.12 C ATOM 416 C ALA A 29 -4.628 2.312 0.140 1.00 12.03 C ATOM 417 O ALA A 29 -5.218 3.022 -0.674 1.00 44.54 O ATOM 418 CB ALA A 29 -2.830 3.634 1.272 1.00 51.04 C ATOM 0 H ALA A 29 -3.036 1.766 2.855 1.00 15.44 H new ATOM 0 HA ALA A 29 -4.895 3.581 1.830 1.00 22.12 H new ATOM 0 HB1 ALA A 29 -2.966 4.416 0.526 1.00 51.04 H new ATOM 0 HB2 ALA A 29 -2.524 4.083 2.217 1.00 51.04 H new ATOM 0 HB3 ALA A 29 -2.060 2.940 0.934 1.00 51.04 H new ATOM 424 N CYS A 30 -4.378 1.024 -0.071 1.00 4.12 N ATOM 425 CA CYS A 30 -4.791 0.356 -1.301 1.00 4.25 C ATOM 426 C CYS A 30 -6.311 0.246 -1.375 1.00 43.11 C ATOM 427 O CYS A 30 -7.019 0.391 -0.378 1.00 41.31 O ATOM 428 CB CYS A 30 -4.162 -1.036 -1.383 1.00 54.34 C ATOM 429 SG CYS A 30 -2.558 -1.078 -2.246 1.00 1.24 S ATOM 0 H CYS A 30 -3.892 0.422 0.593 1.00 4.12 H new ATOM 0 HA CYS A 30 -4.447 0.954 -2.145 1.00 4.25 H new ATOM 0 HB2 CYS A 30 -4.029 -1.423 -0.373 1.00 54.34 H new ATOM 0 HB3 CYS A 30 -4.854 -1.706 -1.893 1.00 54.34 H new ATOM 433 N PRO A 31 -6.826 -0.016 -2.585 1.00 41.31 N ATOM 434 CA PRO A 31 -8.267 -0.152 -2.820 1.00 41.11 C ATOM 435 C PRO A 31 -8.839 -1.419 -2.194 1.00 71.31 C ATOM 436 O PRO A 31 -8.111 -2.379 -1.936 1.00 45.31 O ATOM 437 CB PRO A 31 -8.373 -0.214 -4.346 1.00 72.24 C ATOM 438 CG PRO A 31 -7.051 -0.734 -4.797 1.00 5.51 C ATOM 439 CD PRO A 31 -6.041 -0.200 -3.817 1.00 41.52 C ATOM 0 HA PRO A 31 -8.832 0.666 -2.373 1.00 41.11 H new ATOM 0 HB2 PRO A 31 -9.185 -0.870 -4.660 1.00 72.24 H new ATOM 0 HB3 PRO A 31 -8.577 0.770 -4.769 1.00 72.24 H new ATOM 0 HG2 PRO A 31 -7.044 -1.824 -4.810 1.00 5.51 H new ATOM 0 HG3 PRO A 31 -6.826 -0.402 -5.810 1.00 5.51 H new ATOM 0 HD2 PRO A 31 -5.217 -0.898 -3.668 1.00 41.52 H new ATOM 0 HD3 PRO A 31 -5.605 0.738 -4.160 1.00 41.52 H new ATOM 444 N ARG A 32 -10.145 -1.415 -1.951 1.00 32.40 N ATOM 445 CA ARG A 32 -10.815 -2.565 -1.355 1.00 23.21 C ATOM 446 C ARG A 32 -10.471 -3.847 -2.108 1.00 74.04 C ATOM 447 O ARG A 32 -10.237 -3.824 -3.316 1.00 62.05 O ATOM 448 CB ARG A 32 -12.330 -2.354 -1.350 1.00 23.45 C ATOM 449 CG ARG A 32 -12.753 -0.992 -0.826 1.00 60.01 C ATOM 450 CD ARG A 32 -13.124 -0.050 -1.960 1.00 40.03 C ATOM 451 NE ARG A 32 -14.505 -0.235 -2.399 1.00 21.54 N ATOM 452 CZ ARG A 32 -15.014 0.335 -3.485 1.00 33.31 C ATOM 453 NH1 ARG A 32 -14.260 1.122 -4.240 1.00 11.30 N ATOM 454 NH2 ARG A 32 -16.280 0.117 -3.817 1.00 62.13 N ATOM 0 H ARG A 32 -10.761 -0.628 -2.157 1.00 32.40 H new ATOM 0 HA ARG A 32 -10.466 -2.664 -0.327 1.00 23.21 H new ATOM 0 HB2 ARG A 32 -12.709 -2.477 -2.365 1.00 23.45 H new ATOM 0 HB3 ARG A 32 -12.794 -3.129 -0.740 1.00 23.45 H new ATOM 0 HG2 ARG A 32 -13.604 -1.107 -0.154 1.00 60.01 H new ATOM 0 HG3 ARG A 32 -11.942 -0.558 -0.241 1.00 60.01 H new ATOM 0 HD2 ARG A 32 -12.982 0.981 -1.635 1.00 40.03 H new ATOM 0 HD3 ARG A 32 -12.451 -0.214 -2.802 1.00 40.03 H new ATOM 0 HE ARG A 32 -15.112 -0.835 -1.840 1.00 21.54 H new ATOM 0 HH11 ARG A 32 -13.286 1.291 -3.987 1.00 11.30 H new ATOM 0 HH12 ARG A 32 -14.654 1.559 -5.074 1.00 11.30 H new ATOM 0 HH21 ARG A 32 -16.862 -0.488 -3.238 1.00 62.13 H new ATOM 0 HH22 ARG A 32 -16.671 0.555 -4.651 1.00 62.13 H new ATOM 465 N GLY A 33 -10.442 -4.963 -1.386 1.00 43.43 N ATOM 466 CA GLY A 33 -10.126 -6.238 -2.005 1.00 41.10 C ATOM 467 C GLY A 33 -8.648 -6.566 -1.932 1.00 10.25 C ATOM 468 O GLY A 33 -8.258 -7.730 -2.025 1.00 10.24 O ATOM 0 H GLY A 33 -10.631 -5.007 -0.385 1.00 43.43 H new ATOM 0 HA2 GLY A 33 -10.695 -7.028 -1.515 1.00 41.10 H new ATOM 0 HA3 GLY A 33 -10.440 -6.220 -3.049 1.00 41.10 H new ATOM 472 N SER A 34 -7.821 -5.537 -1.766 1.00 1.41 N ATOM 473 CA SER A 34 -6.378 -5.722 -1.685 1.00 72.45 C ATOM 474 C SER A 34 -5.770 -4.804 -0.629 1.00 52.53 C ATOM 475 O SER A 34 -6.448 -3.932 -0.085 1.00 13.33 O ATOM 476 CB SER A 34 -5.732 -5.452 -3.045 1.00 62.05 C ATOM 477 OG SER A 34 -6.206 -4.238 -3.603 1.00 2.40 O ATOM 0 H SER A 34 -8.127 -4.567 -1.685 1.00 1.41 H new ATOM 0 HA SER A 34 -6.185 -6.755 -1.397 1.00 72.45 H new ATOM 0 HB2 SER A 34 -4.649 -5.406 -2.934 1.00 62.05 H new ATOM 0 HB3 SER A 34 -5.948 -6.277 -3.724 1.00 62.05 H new ATOM 0 HG SER A 34 -6.651 -3.710 -2.908 1.00 2.40 H new ATOM 482 N ARG A 35 -4.488 -5.006 -0.346 1.00 25.13 N ATOM 483 CA ARG A 35 -3.788 -4.198 0.645 1.00 3.22 C ATOM 484 C ARG A 35 -2.399 -3.809 0.147 1.00 44.44 C ATOM 485 O ARG A 35 -1.816 -4.490 -0.695 1.00 14.01 O ATOM 486 CB ARG A 35 -3.672 -4.961 1.967 1.00 5.52 C ATOM 487 CG ARG A 35 -5.014 -5.313 2.585 1.00 52.21 C ATOM 488 CD ARG A 35 -4.981 -6.686 3.239 1.00 3.15 C ATOM 489 NE ARG A 35 -4.848 -6.596 4.692 1.00 11.15 N ATOM 490 CZ ARG A 35 -5.813 -6.159 5.493 1.00 22.22 C ATOM 491 NH1 ARG A 35 -6.976 -5.774 4.986 1.00 24.44 N ATOM 492 NH2 ARG A 35 -5.616 -6.107 6.804 1.00 51.12 N ATOM 0 H ARG A 35 -3.913 -5.722 -0.789 1.00 25.13 H new ATOM 0 HA ARG A 35 -4.365 -3.288 0.808 1.00 3.22 H new ATOM 0 HB2 ARG A 35 -3.107 -5.878 1.799 1.00 5.52 H new ATOM 0 HB3 ARG A 35 -3.102 -4.360 2.675 1.00 5.52 H new ATOM 0 HG2 ARG A 35 -5.283 -4.561 3.327 1.00 52.21 H new ATOM 0 HG3 ARG A 35 -5.787 -5.293 1.816 1.00 52.21 H new ATOM 0 HD2 ARG A 35 -5.894 -7.228 2.991 1.00 3.15 H new ATOM 0 HD3 ARG A 35 -4.149 -7.261 2.833 1.00 3.15 H new ATOM 0 HE ARG A 35 -3.965 -6.885 5.114 1.00 11.15 H new ATOM 0 HH11 ARG A 35 -7.131 -5.813 3.979 1.00 24.44 H new ATOM 0 HH12 ARG A 35 -7.716 -5.439 5.603 1.00 24.44 H new ATOM 0 HH21 ARG A 35 -4.723 -6.403 7.198 1.00 51.12 H new ATOM 0 HH22 ARG A 35 -6.358 -5.771 7.418 1.00 51.12 H new ATOM 503 N CYS A 36 -1.874 -2.705 0.672 1.00 15.41 N ATOM 504 CA CYS A 36 -0.556 -2.224 0.282 1.00 60.22 C ATOM 505 C CYS A 36 0.540 -3.141 0.819 1.00 51.41 C ATOM 506 O CYS A 36 0.822 -3.153 2.017 1.00 63.33 O ATOM 507 CB CYS A 36 -0.339 -0.798 0.792 1.00 21.32 C ATOM 508 SG CYS A 36 0.669 0.242 -0.313 1.00 61.52 S ATOM 0 H CYS A 36 -2.344 -2.127 1.369 1.00 15.41 H new ATOM 0 HA CYS A 36 -0.504 -2.225 -0.807 1.00 60.22 H new ATOM 0 HB2 CYS A 36 -1.310 -0.323 0.935 1.00 21.32 H new ATOM 0 HB3 CYS A 36 0.141 -0.842 1.770 1.00 21.32 H new ATOM 512 N CYS A 37 1.153 -3.908 -0.077 1.00 61.11 N ATOM 513 CA CYS A 37 2.217 -4.828 0.305 1.00 70.32 C ATOM 514 C CYS A 37 3.584 -4.267 -0.075 1.00 51.43 C ATOM 515 O CYS A 37 3.729 -3.596 -1.097 1.00 11.40 O ATOM 516 CB CYS A 37 2.007 -6.188 -0.363 1.00 22.31 C ATOM 517 SG CYS A 37 2.713 -6.311 -2.037 1.00 40.04 S ATOM 0 H CYS A 37 0.931 -3.910 -1.072 1.00 61.11 H new ATOM 0 HA CYS A 37 2.184 -4.953 1.387 1.00 70.32 H new ATOM 0 HB2 CYS A 37 2.450 -6.961 0.264 1.00 22.31 H new ATOM 0 HB3 CYS A 37 0.938 -6.394 -0.415 1.00 22.31 H new ATOM 521 N MET A 38 4.584 -4.547 0.754 1.00 2.22 N ATOM 522 CA MET A 38 5.939 -4.072 0.503 1.00 23.14 C ATOM 523 C MET A 38 6.743 -5.105 -0.278 1.00 53.20 C ATOM 524 O MET A 38 6.801 -6.282 0.079 1.00 20.04 O ATOM 525 CB MET A 38 6.644 -3.755 1.825 1.00 20.32 C ATOM 526 CG MET A 38 7.180 -2.335 1.902 1.00 4.23 C ATOM 527 SD MET A 38 8.897 -2.211 1.367 1.00 63.11 S ATOM 528 CE MET A 38 9.703 -1.783 2.909 1.00 13.15 C ATOM 0 H MET A 38 4.481 -5.100 1.605 1.00 2.22 H new ATOM 0 HA MET A 38 5.873 -3.163 -0.094 1.00 23.14 H new ATOM 0 HB2 MET A 38 5.947 -3.917 2.647 1.00 20.32 H new ATOM 0 HB3 MET A 38 7.469 -4.454 1.964 1.00 20.32 H new ATOM 0 HG2 MET A 38 6.563 -1.684 1.283 1.00 4.23 H new ATOM 0 HG3 MET A 38 7.096 -1.974 2.927 1.00 4.23 H new ATOM 0 HE1 MET A 38 10.774 -1.671 2.741 1.00 13.15 H new ATOM 0 HE2 MET A 38 9.295 -0.845 3.285 1.00 13.15 H new ATOM 0 HE3 MET A 38 9.531 -2.572 3.641 1.00 13.15 H new ATOM 536 N PRO A 39 7.377 -4.659 -1.373 1.00 11.25 N ATOM 537 CA PRO A 39 8.187 -5.530 -2.229 1.00 14.10 C ATOM 538 C PRO A 39 9.476 -5.978 -1.547 1.00 41.31 C ATOM 539 O PRO A 39 9.736 -5.624 -0.397 1.00 43.23 O ATOM 540 CB PRO A 39 8.503 -4.646 -3.438 1.00 13.51 C ATOM 541 CG PRO A 39 8.416 -3.251 -2.921 1.00 30.03 C ATOM 542 CD PRO A 39 7.351 -3.270 -1.859 1.00 44.22 C ATOM 0 HA PRO A 39 7.664 -6.452 -2.482 1.00 14.10 H new ATOM 0 HB2 PRO A 39 9.495 -4.859 -3.836 1.00 13.51 H new ATOM 0 HB3 PRO A 39 7.792 -4.813 -4.247 1.00 13.51 H new ATOM 0 HG2 PRO A 39 9.372 -2.927 -2.510 1.00 30.03 H new ATOM 0 HG3 PRO A 39 8.159 -2.554 -3.719 1.00 30.03 H new ATOM 0 HD2 PRO A 39 7.568 -2.561 -1.060 1.00 44.22 H new ATOM 0 HD3 PRO A 39 6.375 -3.005 -2.265 1.00 44.22 H new ATOM 547 N THR A 40 10.278 -6.759 -2.262 1.00 62.15 N ATOM 548 CA THR A 40 11.538 -7.256 -1.725 1.00 62.24 C ATOM 549 C THR A 40 12.719 -6.449 -2.256 1.00 5.41 C ATOM 550 O THR A 40 13.785 -6.999 -2.533 1.00 53.43 O ATOM 551 CB THR A 40 11.750 -8.741 -2.070 1.00 71.25 C ATOM 552 OG1 THR A 40 12.938 -9.228 -1.438 1.00 44.14 O ATOM 553 CG2 THR A 40 11.854 -8.938 -3.575 1.00 73.23 C ATOM 0 H THR A 40 10.077 -7.061 -3.215 1.00 62.15 H new ATOM 0 HA THR A 40 11.484 -7.147 -0.642 1.00 62.24 H new ATOM 0 HB THR A 40 10.889 -9.301 -1.704 1.00 71.25 H new ATOM 0 HG1 THR A 40 13.709 -8.706 -1.744 1.00 44.14 H new ATOM 0 HG21 THR A 40 12.004 -9.995 -3.794 1.00 73.23 H new ATOM 0 HG22 THR A 40 10.935 -8.595 -4.051 1.00 73.23 H new ATOM 0 HG23 THR A 40 12.698 -8.365 -3.960 1.00 73.23 H new ATOM 561 N VAL A 41 12.521 -5.142 -2.396 1.00 24.53 N ATOM 562 CA VAL A 41 13.571 -4.260 -2.891 1.00 40.44 C ATOM 563 C VAL A 41 14.272 -3.540 -1.745 1.00 3.45 C ATOM 564 O VAL A 41 13.629 -3.085 -0.798 1.00 70.43 O ATOM 565 CB VAL A 41 13.006 -3.212 -3.871 1.00 73.34 C ATOM 566 CG1 VAL A 41 12.280 -3.894 -5.021 1.00 23.42 C ATOM 567 CG2 VAL A 41 12.083 -2.247 -3.144 1.00 43.43 C ATOM 0 H VAL A 41 11.644 -4.671 -2.174 1.00 24.53 H new ATOM 0 HA VAL A 41 14.291 -4.889 -3.415 1.00 40.44 H new ATOM 0 HB VAL A 41 13.837 -2.641 -4.285 1.00 73.34 H new ATOM 0 HG11 VAL A 41 11.888 -3.139 -5.703 1.00 23.42 H new ATOM 0 HG12 VAL A 41 12.974 -4.541 -5.557 1.00 23.42 H new ATOM 0 HG13 VAL A 41 11.457 -4.491 -4.629 1.00 23.42 H new ATOM 0 HG21 VAL A 41 11.693 -1.514 -3.851 1.00 43.43 H new ATOM 0 HG22 VAL A 41 11.255 -2.800 -2.701 1.00 43.43 H new ATOM 0 HG23 VAL A 41 12.638 -1.734 -2.359 1.00 43.43 H new ATOM 577 N ALA A 42 15.594 -3.440 -1.837 1.00 21.24 N ATOM 578 CA ALA A 42 16.382 -2.774 -0.808 1.00 72.22 C ATOM 579 C ALA A 42 16.103 -3.369 0.568 1.00 65.41 C ATOM 580 O ALA A 42 15.207 -2.918 1.280 1.00 44.42 O ATOM 581 CB ALA A 42 16.095 -1.280 -0.807 1.00 72.13 C ATOM 0 H ALA A 42 16.141 -3.812 -2.613 1.00 21.24 H new ATOM 0 HA ALA A 42 17.437 -2.930 -1.036 1.00 72.22 H new ATOM 0 HB1 ALA A 42 16.691 -0.796 -0.033 1.00 72.13 H new ATOM 0 HB2 ALA A 42 16.352 -0.859 -1.779 1.00 72.13 H new ATOM 0 HB3 ALA A 42 15.036 -1.113 -0.608 1.00 72.13 H new ATOM 587 N ALA A 43 16.879 -4.383 0.936 1.00 25.04 N ATOM 588 CA ALA A 43 16.716 -5.038 2.229 1.00 74.40 C ATOM 589 C ALA A 43 17.844 -4.659 3.181 1.00 11.35 C ATOM 590 O ALA A 43 19.023 -4.838 2.870 1.00 14.24 O ATOM 591 CB ALA A 43 16.659 -6.548 2.051 1.00 71.33 C ATOM 0 H ALA A 43 17.626 -4.769 0.358 1.00 25.04 H new ATOM 0 HA ALA A 43 15.777 -4.698 2.666 1.00 74.40 H new ATOM 0 HB1 ALA A 43 16.537 -7.025 3.024 1.00 71.33 H new ATOM 0 HB2 ALA A 43 15.815 -6.807 1.412 1.00 71.33 H new ATOM 0 HB3 ALA A 43 17.584 -6.895 1.590 1.00 71.33 H new ATOM 597 N HIS A 44 17.478 -4.133 4.346 1.00 3.24 N ATOM 598 CA HIS A 44 18.459 -3.728 5.347 1.00 52.22 C ATOM 599 C HIS A 44 19.463 -2.743 4.754 1.00 10.52 C ATOM 600 O HIS A 44 19.099 -1.634 4.359 1.00 62.32 O ATOM 601 CB HIS A 44 19.192 -4.950 5.897 1.00 35.44 C ATOM 602 CG HIS A 44 20.109 -4.636 7.039 1.00 71.13 C ATOM 603 ND1 HIS A 44 19.679 -4.050 8.209 1.00 3.13 N ATOM 604 CD2 HIS A 44 21.440 -4.832 7.185 1.00 74.12 C ATOM 605 CE1 HIS A 44 20.706 -3.896 9.025 1.00 25.51 C ATOM 606 NE2 HIS A 44 21.787 -4.363 8.428 1.00 72.42 N ATOM 0 H HIS A 44 16.508 -3.977 4.620 1.00 3.24 H new ATOM 0 HA HIS A 44 17.929 -3.235 6.162 1.00 52.22 H new ATOM 0 HB2 HIS A 44 18.458 -5.687 6.223 1.00 35.44 H new ATOM 0 HB3 HIS A 44 19.769 -5.409 5.094 1.00 35.44 H new ATOM 0 HD2 HIS A 44 22.106 -5.275 6.459 1.00 74.12 H new ATOM 0 HE1 HIS A 44 20.668 -3.462 10.013 1.00 25.51 H new ATOM 0 HE2 HIS A 44 22.726 -4.374 8.825 1.00 72.42 H new TER 613 HIS A 44