USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 342 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 34 SER OG : rot -146:sc= 1.19 USER MOD Set 1.2: A 37 THR OG1 : rot -170:sc= 1.16 USER MOD Single : A 1 ALA N :NH3+ -107:sc= 0.0833 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.09 K(o=-0.09,f=-1.9!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.857 X(o=-0.86,f=-0.39) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.994 USER MOD Single : A 27 TYR OH : rot 110:sc= -0.643 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -76:sc= 0.0569 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc=-0.00532 X(o=-0.0053,f=-0.0053) USER MOD Single : A 46 HIS : no HD1:sc= -0.172 X(o=-0.17,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.171 0.289 -0.715 1.00 11.30 N ATOM 2 CA ALA A 1 1.561 0.657 -0.953 1.00 22.30 C ATOM 3 C ALA A 1 2.399 -0.567 -1.309 1.00 41.43 C ATOM 4 O ALA A 1 2.004 -1.701 -1.041 1.00 74.21 O ATOM 5 CB ALA A 1 2.139 1.357 0.268 1.00 34.34 C ATOM 0 H1 ALA A 1 -0.414 0.609 -1.513 1.00 11.30 H new ATOM 0 H2 ALA A 1 0.096 -0.744 -0.623 1.00 11.30 H new ATOM 0 H3 ALA A 1 -0.162 0.739 0.161 1.00 11.30 H new ATOM 0 HA ALA A 1 1.589 1.344 -1.799 1.00 22.30 H new ATOM 0 HB1 ALA A 1 3.178 1.626 0.076 1.00 34.34 H new ATOM 0 HB2 ALA A 1 1.563 2.259 0.477 1.00 34.34 H new ATOM 0 HB3 ALA A 1 2.091 0.688 1.128 1.00 34.34 H new ATOM 11 N ASP A 2 3.557 -0.329 -1.915 1.00 40.53 N ATOM 12 CA ASP A 2 4.451 -1.411 -2.308 1.00 62.52 C ATOM 13 C ASP A 2 5.909 -0.973 -2.217 1.00 3.53 C ATOM 14 O ASP A 2 6.260 0.137 -2.615 1.00 53.24 O ATOM 15 CB ASP A 2 4.133 -1.873 -3.731 1.00 60.22 C ATOM 16 CG ASP A 2 2.928 -2.791 -3.786 1.00 54.02 C ATOM 17 OD1 ASP A 2 3.079 -3.989 -3.467 1.00 34.10 O ATOM 18 OD2 ASP A 2 1.833 -2.311 -4.148 1.00 20.14 O ATOM 0 H ASP A 2 3.898 0.604 -2.145 1.00 40.53 H new ATOM 0 HA ASP A 2 4.297 -2.243 -1.621 1.00 62.52 H new ATOM 0 HB2 ASP A 2 3.951 -1.002 -4.361 1.00 60.22 H new ATOM 0 HB3 ASP A 2 4.999 -2.390 -4.144 1.00 60.22 H new ATOM 23 N ASN A 3 6.754 -1.851 -1.688 1.00 24.44 N ATOM 24 CA ASN A 3 8.175 -1.554 -1.542 1.00 13.21 C ATOM 25 C ASN A 3 8.790 -1.166 -2.883 1.00 55.23 C ATOM 26 O ASN A 3 8.916 -1.995 -3.784 1.00 60.33 O ATOM 27 CB ASN A 3 8.913 -2.761 -0.960 1.00 11.11 C ATOM 28 CG ASN A 3 10.190 -2.367 -0.244 1.00 24.21 C ATOM 29 OD1 ASN A 3 10.357 -1.218 0.164 1.00 5.22 O ATOM 30 ND2 ASN A 3 11.100 -3.322 -0.088 1.00 72.43 N ATOM 0 H ASN A 3 6.480 -2.775 -1.353 1.00 24.44 H new ATOM 0 HA ASN A 3 8.276 -0.711 -0.858 1.00 13.21 H new ATOM 0 HB2 ASN A 3 8.257 -3.284 -0.265 1.00 11.11 H new ATOM 0 HB3 ASN A 3 9.150 -3.460 -1.762 1.00 11.11 H new ATOM 0 HD21 ASN A 3 11.979 -3.116 0.386 1.00 72.43 H new ATOM 0 HD22 ASN A 3 10.919 -4.261 -0.442 1.00 72.43 H new ATOM 37 N LYS A 4 9.171 0.101 -3.009 1.00 21.33 N ATOM 38 CA LYS A 4 9.775 0.600 -4.238 1.00 52.23 C ATOM 39 C LYS A 4 11.297 0.539 -4.161 1.00 10.31 C ATOM 40 O LYS A 4 11.974 0.375 -5.176 1.00 24.30 O ATOM 41 CB LYS A 4 9.324 2.038 -4.504 1.00 42.34 C ATOM 42 CG LYS A 4 7.831 2.250 -4.328 1.00 14.30 C ATOM 43 CD LYS A 4 7.031 1.471 -5.359 1.00 22.13 C ATOM 44 CE LYS A 4 6.847 2.269 -6.641 1.00 33.35 C ATOM 45 NZ LYS A 4 6.245 1.444 -7.725 1.00 45.32 N ATOM 0 H LYS A 4 9.072 0.801 -2.274 1.00 21.33 H new ATOM 0 HA LYS A 4 9.445 -0.036 -5.060 1.00 52.23 H new ATOM 0 HB2 LYS A 4 9.859 2.708 -3.831 1.00 42.34 H new ATOM 0 HB3 LYS A 4 9.605 2.316 -5.520 1.00 42.34 H new ATOM 0 HG2 LYS A 4 7.534 1.940 -3.326 1.00 14.30 H new ATOM 0 HG3 LYS A 4 7.601 3.312 -4.414 1.00 14.30 H new ATOM 0 HD2 LYS A 4 7.539 0.533 -5.583 1.00 22.13 H new ATOM 0 HD3 LYS A 4 6.056 1.214 -4.946 1.00 22.13 H new ATOM 0 HE2 LYS A 4 6.210 3.131 -6.444 1.00 33.35 H new ATOM 0 HE3 LYS A 4 7.812 2.654 -6.971 1.00 33.35 H new ATOM 0 HZ1 LYS A 4 6.136 2.023 -8.582 1.00 45.32 H new ATOM 0 HZ2 LYS A 4 6.865 0.635 -7.931 1.00 45.32 H new ATOM 0 HZ3 LYS A 4 5.313 1.097 -7.420 1.00 45.32 H new ATOM 59 N CYS A 5 11.829 0.672 -2.950 1.00 60.45 N ATOM 60 CA CYS A 5 13.271 0.631 -2.740 1.00 20.42 C ATOM 61 C CYS A 5 13.861 -0.673 -3.269 1.00 22.53 C ATOM 62 O CYS A 5 15.043 -0.740 -3.604 1.00 41.34 O ATOM 63 CB CYS A 5 13.595 0.783 -1.252 1.00 53.33 C ATOM 64 SG CYS A 5 13.170 2.415 -0.563 1.00 12.04 S ATOM 0 H CYS A 5 11.283 0.809 -2.100 1.00 60.45 H new ATOM 0 HA CYS A 5 13.717 1.460 -3.289 1.00 20.42 H new ATOM 0 HB2 CYS A 5 13.060 0.014 -0.694 1.00 53.33 H new ATOM 0 HB3 CYS A 5 14.660 0.603 -1.102 1.00 53.33 H new ATOM 69 N GLU A 6 13.029 -1.707 -3.340 1.00 33.52 N ATOM 70 CA GLU A 6 13.469 -3.009 -3.827 1.00 74.43 C ATOM 71 C GLU A 6 14.062 -2.894 -5.229 1.00 13.34 C ATOM 72 O GLU A 6 14.964 -3.645 -5.596 1.00 1.31 O ATOM 73 CB GLU A 6 12.300 -3.997 -3.836 1.00 70.02 C ATOM 74 CG GLU A 6 11.337 -3.790 -4.993 1.00 12.10 C ATOM 75 CD GLU A 6 10.000 -4.469 -4.767 1.00 53.45 C ATOM 76 OE1 GLU A 6 9.837 -5.122 -3.716 1.00 33.14 O ATOM 77 OE2 GLU A 6 9.117 -4.347 -5.642 1.00 51.11 O ATOM 0 H GLU A 6 12.047 -1.668 -3.067 1.00 33.52 H new ATOM 0 HA GLU A 6 14.242 -3.378 -3.153 1.00 74.43 H new ATOM 0 HB2 GLU A 6 12.694 -5.012 -3.879 1.00 70.02 H new ATOM 0 HB3 GLU A 6 11.752 -3.907 -2.898 1.00 70.02 H new ATOM 0 HG2 GLU A 6 11.178 -2.722 -5.142 1.00 12.10 H new ATOM 0 HG3 GLU A 6 11.786 -4.176 -5.908 1.00 12.10 H new ATOM 84 N ASN A 7 13.546 -1.947 -6.006 1.00 64.15 N ATOM 85 CA ASN A 7 14.024 -1.733 -7.368 1.00 15.01 C ATOM 86 C ASN A 7 14.899 -0.486 -7.448 1.00 22.23 C ATOM 87 O ASN A 7 15.800 -0.400 -8.282 1.00 24.53 O ATOM 88 CB ASN A 7 12.841 -1.602 -8.330 1.00 42.11 C ATOM 89 CG ASN A 7 11.853 -2.744 -8.191 1.00 42.01 C ATOM 90 OD1 ASN A 7 10.657 -2.525 -7.998 1.00 3.20 O ATOM 91 ND2 ASN A 7 12.351 -3.971 -8.289 1.00 35.42 N ATOM 0 H ASN A 7 12.798 -1.316 -5.717 1.00 64.15 H new ATOM 0 HA ASN A 7 14.625 -2.596 -7.656 1.00 15.01 H new ATOM 0 HB2 ASN A 7 12.329 -0.658 -8.145 1.00 42.11 H new ATOM 0 HB3 ASN A 7 13.211 -1.568 -9.355 1.00 42.11 H new ATOM 0 HD21 ASN A 7 11.735 -4.780 -8.204 1.00 35.42 H new ATOM 0 HD22 ASN A 7 13.349 -4.105 -8.449 1.00 35.42 H new ATOM 98 N SER A 8 14.628 0.478 -6.574 1.00 32.22 N ATOM 99 CA SER A 8 15.389 1.722 -6.547 1.00 35.41 C ATOM 100 C SER A 8 16.505 1.653 -5.509 1.00 51.33 C ATOM 101 O SER A 8 16.312 2.014 -4.347 1.00 74.14 O ATOM 102 CB SER A 8 14.465 2.903 -6.242 1.00 71.51 C ATOM 103 OG SER A 8 13.378 2.948 -7.150 1.00 60.42 O ATOM 0 H SER A 8 13.887 0.422 -5.875 1.00 32.22 H new ATOM 0 HA SER A 8 15.839 1.866 -7.529 1.00 35.41 H new ATOM 0 HB2 SER A 8 14.088 2.820 -5.223 1.00 71.51 H new ATOM 0 HB3 SER A 8 15.029 3.834 -6.299 1.00 71.51 H new ATOM 0 HG SER A 8 12.802 3.710 -6.933 1.00 60.42 H new ATOM 109 N LEU A 9 17.673 1.188 -5.937 1.00 5.32 N ATOM 110 CA LEU A 9 18.823 1.072 -5.046 1.00 32.11 C ATOM 111 C LEU A 9 19.157 2.417 -4.409 1.00 55.10 C ATOM 112 O LEU A 9 19.557 2.482 -3.247 1.00 2.42 O ATOM 113 CB LEU A 9 20.036 0.543 -5.813 1.00 30.11 C ATOM 114 CG LEU A 9 20.712 1.531 -6.764 1.00 1.22 C ATOM 115 CD1 LEU A 9 21.806 2.303 -6.042 1.00 53.22 C ATOM 116 CD2 LEU A 9 21.280 0.804 -7.974 1.00 32.22 C ATOM 0 H LEU A 9 17.849 0.885 -6.895 1.00 5.32 H new ATOM 0 HA LEU A 9 18.567 0.369 -4.253 1.00 32.11 H new ATOM 0 HB2 LEU A 9 20.777 0.201 -5.090 1.00 30.11 H new ATOM 0 HB3 LEU A 9 19.725 -0.329 -6.388 1.00 30.11 H new ATOM 0 HG LEU A 9 19.962 2.242 -7.112 1.00 1.22 H new ATOM 0 HD11 LEU A 9 22.276 3.001 -6.734 1.00 53.22 H new ATOM 0 HD12 LEU A 9 21.372 2.855 -5.208 1.00 53.22 H new ATOM 0 HD13 LEU A 9 22.555 1.606 -5.665 1.00 53.22 H new ATOM 0 HD21 LEU A 9 21.757 1.523 -8.640 1.00 32.22 H new ATOM 0 HD22 LEU A 9 22.016 0.070 -7.645 1.00 32.22 H new ATOM 0 HD23 LEU A 9 20.474 0.297 -8.505 1.00 32.22 H new ATOM 128 N ARG A 10 18.987 3.488 -5.177 1.00 55.13 N ATOM 129 CA ARG A 10 19.269 4.832 -4.688 1.00 13.12 C ATOM 130 C ARG A 10 18.255 5.248 -3.626 1.00 54.23 C ATOM 131 O ARG A 10 18.586 5.972 -2.687 1.00 72.20 O ATOM 132 CB ARG A 10 19.252 5.833 -5.844 1.00 41.15 C ATOM 133 CG ARG A 10 20.590 5.967 -6.553 1.00 50.31 C ATOM 134 CD ARG A 10 20.608 7.167 -7.487 1.00 52.21 C ATOM 135 NE ARG A 10 21.618 7.032 -8.533 1.00 71.42 N ATOM 136 CZ ARG A 10 21.487 6.226 -9.581 1.00 52.34 C ATOM 137 NH1 ARG A 10 20.394 5.489 -9.722 1.00 70.15 N ATOM 138 NH2 ARG A 10 22.450 6.158 -10.492 1.00 31.25 N ATOM 0 H ARG A 10 18.655 3.451 -6.141 1.00 55.13 H new ATOM 0 HA ARG A 10 20.261 4.826 -4.236 1.00 13.12 H new ATOM 0 HB2 ARG A 10 18.496 5.527 -6.567 1.00 41.15 H new ATOM 0 HB3 ARG A 10 18.952 6.810 -5.464 1.00 41.15 H new ATOM 0 HG2 ARG A 10 21.386 6.067 -5.815 1.00 50.31 H new ATOM 0 HG3 ARG A 10 20.795 5.059 -7.121 1.00 50.31 H new ATOM 0 HD2 ARG A 10 19.626 7.285 -7.945 1.00 52.21 H new ATOM 0 HD3 ARG A 10 20.802 8.072 -6.911 1.00 52.21 H new ATOM 0 HE ARG A 10 22.470 7.587 -8.455 1.00 71.42 H new ATOM 0 HH11 ARG A 10 19.651 5.540 -9.025 1.00 70.15 H new ATOM 0 HH12 ARG A 10 20.296 4.871 -10.528 1.00 70.15 H new ATOM 0 HH21 ARG A 10 23.292 6.725 -10.388 1.00 31.25 H new ATOM 0 HH22 ARG A 10 22.348 5.539 -11.296 1.00 31.25 H new ATOM 152 N ARG A 11 17.018 4.786 -3.783 1.00 43.32 N ATOM 153 CA ARG A 11 15.956 5.112 -2.840 1.00 34.24 C ATOM 154 C ARG A 11 16.255 4.530 -1.461 1.00 63.33 C ATOM 155 O ARG A 11 15.937 5.136 -0.439 1.00 4.20 O ATOM 156 CB ARG A 11 14.613 4.582 -3.348 1.00 4.31 C ATOM 157 CG ARG A 11 13.415 5.138 -2.596 1.00 2.31 C ATOM 158 CD ARG A 11 13.013 6.507 -3.122 1.00 42.14 C ATOM 159 NE ARG A 11 12.403 6.426 -4.447 1.00 15.54 N ATOM 160 CZ ARG A 11 11.150 6.037 -4.656 1.00 12.43 C ATOM 161 NH1 ARG A 11 10.379 5.696 -3.633 1.00 32.44 N ATOM 162 NH2 ARG A 11 10.666 5.990 -5.890 1.00 53.02 N ATOM 0 H ARG A 11 16.728 4.185 -4.554 1.00 43.32 H new ATOM 0 HA ARG A 11 15.902 6.197 -2.754 1.00 34.24 H new ATOM 0 HB2 ARG A 11 14.512 4.826 -4.406 1.00 4.31 H new ATOM 0 HB3 ARG A 11 14.608 3.495 -3.270 1.00 4.31 H new ATOM 0 HG2 ARG A 11 12.575 4.450 -2.689 1.00 2.31 H new ATOM 0 HG3 ARG A 11 13.652 5.210 -1.535 1.00 2.31 H new ATOM 0 HD2 ARG A 11 12.312 6.971 -2.428 1.00 42.14 H new ATOM 0 HD3 ARG A 11 13.891 7.151 -3.166 1.00 42.14 H new ATOM 0 HE ARG A 11 12.970 6.682 -5.255 1.00 15.54 H new ATOM 0 HH11 ARG A 11 10.747 5.732 -2.683 1.00 32.44 H new ATOM 0 HH12 ARG A 11 9.417 5.398 -3.796 1.00 32.44 H new ATOM 0 HH21 ARG A 11 11.256 6.253 -6.680 1.00 53.02 H new ATOM 0 HH22 ARG A 11 9.704 5.691 -6.049 1.00 53.02 H new ATOM 176 N GLU A 12 16.868 3.350 -1.443 1.00 41.12 N ATOM 177 CA GLU A 12 17.209 2.686 -0.190 1.00 52.34 C ATOM 178 C GLU A 12 18.342 3.418 0.522 1.00 4.24 C ATOM 179 O GLU A 12 18.231 3.758 1.701 1.00 43.54 O ATOM 180 CB GLU A 12 17.610 1.233 -0.450 1.00 74.42 C ATOM 181 CG GLU A 12 18.196 0.536 0.766 1.00 13.13 C ATOM 182 CD GLU A 12 18.202 -0.974 0.627 1.00 13.14 C ATOM 183 OE1 GLU A 12 17.552 -1.487 -0.308 1.00 4.14 O ATOM 184 OE2 GLU A 12 18.857 -1.642 1.455 1.00 74.55 O ATOM 0 H GLU A 12 17.138 2.835 -2.281 1.00 41.12 H new ATOM 0 HA GLU A 12 16.328 2.703 0.452 1.00 52.34 H new ATOM 0 HB2 GLU A 12 16.735 0.679 -0.789 1.00 74.42 H new ATOM 0 HB3 GLU A 12 18.339 1.206 -1.260 1.00 74.42 H new ATOM 0 HG2 GLU A 12 19.216 0.886 0.925 1.00 13.13 H new ATOM 0 HG3 GLU A 12 17.623 0.813 1.650 1.00 13.13 H new ATOM 191 N ILE A 13 19.432 3.656 -0.200 1.00 53.13 N ATOM 192 CA ILE A 13 20.585 4.347 0.362 1.00 0.51 C ATOM 193 C ILE A 13 20.182 5.691 0.961 1.00 45.04 C ATOM 194 O ILE A 13 20.705 6.102 1.996 1.00 13.23 O ATOM 195 CB ILE A 13 21.676 4.578 -0.700 1.00 24.42 C ATOM 196 CG1 ILE A 13 22.123 3.243 -1.301 1.00 53.44 C ATOM 197 CG2 ILE A 13 22.861 5.313 -0.091 1.00 40.12 C ATOM 198 CD1 ILE A 13 22.991 3.395 -2.531 1.00 2.24 C ATOM 0 H ILE A 13 19.540 3.380 -1.176 1.00 53.13 H new ATOM 0 HA ILE A 13 20.985 3.706 1.148 1.00 0.51 H new ATOM 0 HB ILE A 13 21.262 5.195 -1.498 1.00 24.42 H new ATOM 0 HG12 ILE A 13 22.672 2.679 -0.546 1.00 53.44 H new ATOM 0 HG13 ILE A 13 21.241 2.656 -1.559 1.00 53.44 H new ATOM 0 HG21 ILE A 13 23.624 5.469 -0.854 1.00 40.12 H new ATOM 0 HG22 ILE A 13 22.531 6.278 0.295 1.00 40.12 H new ATOM 0 HG23 ILE A 13 23.278 4.720 0.723 1.00 40.12 H new ATOM 0 HD11 ILE A 13 23.270 2.409 -2.903 1.00 2.24 H new ATOM 0 HD12 ILE A 13 22.438 3.931 -3.303 1.00 2.24 H new ATOM 0 HD13 ILE A 13 23.891 3.954 -2.275 1.00 2.24 H new ATOM 210 N ALA A 14 19.249 6.370 0.302 1.00 10.10 N ATOM 211 CA ALA A 14 18.773 7.666 0.771 1.00 70.51 C ATOM 212 C ALA A 14 17.949 7.519 2.046 1.00 45.21 C ATOM 213 O ALA A 14 18.131 8.271 3.004 1.00 31.02 O ATOM 214 CB ALA A 14 17.954 8.351 -0.313 1.00 30.30 C ATOM 0 H ALA A 14 18.808 6.044 -0.558 1.00 10.10 H new ATOM 0 HA ALA A 14 19.641 8.284 1.000 1.00 70.51 H new ATOM 0 HB1 ALA A 14 17.605 9.317 0.051 1.00 30.30 H new ATOM 0 HB2 ALA A 14 18.573 8.498 -1.198 1.00 30.30 H new ATOM 0 HB3 ALA A 14 17.097 7.729 -0.569 1.00 30.30 H new ATOM 220 N CYS A 15 17.043 6.548 2.051 1.00 21.51 N ATOM 221 CA CYS A 15 16.190 6.303 3.208 1.00 62.22 C ATOM 222 C CYS A 15 17.016 5.837 4.403 1.00 33.45 C ATOM 223 O CYS A 15 16.723 6.185 5.547 1.00 65.43 O ATOM 224 CB CYS A 15 15.125 5.257 2.870 1.00 3.35 C ATOM 225 SG CYS A 15 13.568 5.959 2.238 1.00 40.42 S ATOM 0 H CYS A 15 16.880 5.917 1.266 1.00 21.51 H new ATOM 0 HA CYS A 15 15.699 7.240 3.472 1.00 62.22 H new ATOM 0 HB2 CYS A 15 15.529 4.570 2.127 1.00 3.35 H new ATOM 0 HB3 CYS A 15 14.910 4.671 3.763 1.00 3.35 H new ATOM 230 N GLY A 16 18.049 5.046 4.130 1.00 5.20 N ATOM 231 CA GLY A 16 18.902 4.545 5.192 1.00 14.15 C ATOM 232 C GLY A 16 19.480 5.657 6.045 1.00 12.01 C ATOM 233 O GLY A 16 19.473 5.573 7.273 1.00 52.12 O ATOM 0 H GLY A 16 18.311 4.743 3.192 1.00 5.20 H new ATOM 0 HA2 GLY A 16 18.329 3.867 5.824 1.00 14.15 H new ATOM 0 HA3 GLY A 16 19.716 3.965 4.757 1.00 14.15 H new ATOM 237 N GLN A 17 19.983 6.700 5.393 1.00 52.21 N ATOM 238 CA GLN A 17 20.570 7.832 6.100 1.00 12.13 C ATOM 239 C GLN A 17 19.517 8.562 6.928 1.00 22.21 C ATOM 240 O GLN A 17 19.676 8.740 8.136 1.00 0.02 O ATOM 241 CB GLN A 17 21.217 8.800 5.109 1.00 41.35 C ATOM 242 CG GLN A 17 22.304 8.163 4.258 1.00 52.35 C ATOM 243 CD GLN A 17 22.920 9.137 3.273 1.00 52.24 C ATOM 244 OE1 GLN A 17 24.084 9.517 3.403 1.00 13.21 O ATOM 245 NE2 GLN A 17 22.140 9.547 2.279 1.00 42.22 N ATOM 0 H GLN A 17 19.996 6.785 4.377 1.00 52.21 H new ATOM 0 HA GLN A 17 21.335 7.449 6.775 1.00 12.13 H new ATOM 0 HB2 GLN A 17 20.446 9.206 4.454 1.00 41.35 H new ATOM 0 HB3 GLN A 17 21.643 9.639 5.659 1.00 41.35 H new ATOM 0 HG2 GLN A 17 23.084 7.768 4.908 1.00 52.35 H new ATOM 0 HG3 GLN A 17 21.885 7.317 3.713 1.00 52.35 H new ATOM 0 HE21 GLN A 17 21.181 9.206 2.209 1.00 42.22 H new ATOM 0 HE22 GLN A 17 22.500 10.202 1.585 1.00 42.22 H new ATOM 254 N CYS A 18 18.442 8.983 6.271 1.00 72.33 N ATOM 255 CA CYS A 18 17.363 9.694 6.945 1.00 54.12 C ATOM 256 C CYS A 18 16.799 8.864 8.094 1.00 13.15 C ATOM 257 O CYS A 18 16.351 9.407 9.105 1.00 44.23 O ATOM 258 CB CYS A 18 16.249 10.033 5.952 1.00 10.30 C ATOM 259 SG CYS A 18 16.467 11.633 5.109 1.00 53.34 S ATOM 0 H CYS A 18 18.295 8.844 5.271 1.00 72.33 H new ATOM 0 HA CYS A 18 17.771 10.619 7.354 1.00 54.12 H new ATOM 0 HB2 CYS A 18 16.193 9.244 5.202 1.00 10.30 H new ATOM 0 HB3 CYS A 18 15.296 10.039 6.480 1.00 10.30 H new ATOM 264 N ARG A 19 16.824 7.545 7.933 1.00 51.24 N ATOM 265 CA ARG A 19 16.315 6.640 8.956 1.00 53.02 C ATOM 266 C ARG A 19 17.061 6.833 10.272 1.00 23.35 C ATOM 267 O ARG A 19 16.472 6.748 11.350 1.00 31.40 O ATOM 268 CB ARG A 19 16.443 5.188 8.492 1.00 23.10 C ATOM 269 CG ARG A 19 15.989 4.175 9.530 1.00 24.40 C ATOM 270 CD ARG A 19 16.398 2.761 9.145 1.00 41.41 C ATOM 271 NE ARG A 19 15.401 1.774 9.550 1.00 63.23 N ATOM 272 CZ ARG A 19 15.216 1.389 10.808 1.00 43.43 C ATOM 273 NH1 ARG A 19 15.957 1.907 11.778 1.00 15.23 N ATOM 274 NH2 ARG A 19 14.289 0.486 11.097 1.00 30.41 N ATOM 0 H ARG A 19 17.192 7.079 7.103 1.00 51.24 H new ATOM 0 HA ARG A 19 15.262 6.870 9.118 1.00 53.02 H new ATOM 0 HB2 ARG A 19 15.856 5.053 7.584 1.00 23.10 H new ATOM 0 HB3 ARG A 19 17.483 4.989 8.232 1.00 23.10 H new ATOM 0 HG2 ARG A 19 16.419 4.428 10.499 1.00 24.40 H new ATOM 0 HG3 ARG A 19 14.906 4.225 9.639 1.00 24.40 H new ATOM 0 HD2 ARG A 19 16.544 2.707 8.066 1.00 41.41 H new ATOM 0 HD3 ARG A 19 17.355 2.521 9.609 1.00 41.41 H new ATOM 0 HE ARG A 19 14.814 1.357 8.827 1.00 63.23 H new ATOM 0 HH11 ARG A 19 16.670 2.602 11.559 1.00 15.23 H new ATOM 0 HH12 ARG A 19 15.814 1.610 12.743 1.00 15.23 H new ATOM 0 HH21 ARG A 19 13.717 0.086 10.353 1.00 30.41 H new ATOM 0 HH22 ARG A 19 14.148 0.191 12.063 1.00 30.41 H new ATOM 288 N ASP A 20 18.361 7.092 10.177 1.00 33.02 N ATOM 289 CA ASP A 20 19.188 7.297 11.360 1.00 2.33 C ATOM 290 C ASP A 20 19.059 8.729 11.872 1.00 63.32 C ATOM 291 O ASP A 20 18.776 8.956 13.048 1.00 4.23 O ATOM 292 CB ASP A 20 20.652 6.985 11.046 1.00 71.24 C ATOM 293 CG ASP A 20 21.440 6.599 12.282 1.00 62.43 C ATOM 294 OD1 ASP A 20 20.815 6.391 13.343 1.00 42.44 O ATOM 295 OD2 ASP A 20 22.682 6.504 12.188 1.00 2.34 O ATOM 0 H ASP A 20 18.864 7.165 9.293 1.00 33.02 H new ATOM 0 HA ASP A 20 18.839 6.619 12.139 1.00 2.33 H new ATOM 0 HB2 ASP A 20 20.700 6.173 10.320 1.00 71.24 H new ATOM 0 HB3 ASP A 20 21.114 7.856 10.581 1.00 71.24 H new ATOM 300 N LYS A 21 19.270 9.691 10.980 1.00 11.24 N ATOM 301 CA LYS A 21 19.177 11.101 11.340 1.00 5.30 C ATOM 302 C LYS A 21 17.812 11.421 11.940 1.00 40.53 C ATOM 303 O LYS A 21 17.715 11.890 13.074 1.00 24.42 O ATOM 304 CB LYS A 21 19.425 11.979 10.111 1.00 4.44 C ATOM 305 CG LYS A 21 20.771 11.735 9.451 1.00 41.41 C ATOM 306 CD LYS A 21 21.854 12.619 10.047 1.00 14.34 C ATOM 307 CE LYS A 21 22.589 11.914 11.177 1.00 45.35 C ATOM 308 NZ LYS A 21 23.748 11.124 10.675 1.00 35.42 N ATOM 0 H LYS A 21 19.507 9.520 10.003 1.00 11.24 H new ATOM 0 HA LYS A 21 19.941 11.310 12.089 1.00 5.30 H new ATOM 0 HB2 LYS A 21 18.635 11.801 9.382 1.00 4.44 H new ATOM 0 HB3 LYS A 21 19.358 13.027 10.404 1.00 4.44 H new ATOM 0 HG2 LYS A 21 21.050 10.688 9.568 1.00 41.41 H new ATOM 0 HG3 LYS A 21 20.692 11.926 8.381 1.00 41.41 H new ATOM 0 HD2 LYS A 21 22.564 12.901 9.270 1.00 14.34 H new ATOM 0 HD3 LYS A 21 21.408 13.541 10.421 1.00 14.34 H new ATOM 0 HE2 LYS A 21 22.938 12.652 11.900 1.00 45.35 H new ATOM 0 HE3 LYS A 21 21.899 11.254 11.703 1.00 45.35 H new ATOM 0 HZ1 LYS A 21 24.223 10.659 11.474 1.00 35.42 H new ATOM 0 HZ2 LYS A 21 23.413 10.403 10.004 1.00 35.42 H new ATOM 0 HZ3 LYS A 21 24.419 11.758 10.195 1.00 35.42 H new ATOM 322 N VAL A 22 16.758 11.165 11.171 1.00 22.22 N ATOM 323 CA VAL A 22 15.398 11.423 11.628 1.00 51.32 C ATOM 324 C VAL A 22 15.112 10.700 12.939 1.00 55.00 C ATOM 325 O VAL A 22 14.251 11.115 13.715 1.00 11.43 O ATOM 326 CB VAL A 22 14.360 10.987 10.576 1.00 24.14 C ATOM 327 CG1 VAL A 22 12.948 11.237 11.084 1.00 63.25 C ATOM 328 CG2 VAL A 22 14.599 11.712 9.260 1.00 21.43 C ATOM 0 H VAL A 22 16.820 10.779 10.229 1.00 22.22 H new ATOM 0 HA VAL A 22 15.316 12.499 11.785 1.00 51.32 H new ATOM 0 HB VAL A 22 14.473 9.917 10.400 1.00 24.14 H new ATOM 0 HG11 VAL A 22 12.228 10.923 10.328 1.00 63.25 H new ATOM 0 HG12 VAL A 22 12.784 10.668 11.999 1.00 63.25 H new ATOM 0 HG13 VAL A 22 12.818 12.300 11.290 1.00 63.25 H new ATOM 0 HG21 VAL A 22 13.857 11.392 8.528 1.00 21.43 H new ATOM 0 HG22 VAL A 22 14.514 12.787 9.416 1.00 21.43 H new ATOM 0 HG23 VAL A 22 15.597 11.477 8.891 1.00 21.43 H new ATOM 338 N LYS A 23 15.839 9.615 13.181 1.00 62.12 N ATOM 339 CA LYS A 23 15.666 8.833 14.399 1.00 21.21 C ATOM 340 C LYS A 23 14.205 8.437 14.589 1.00 62.15 C ATOM 341 O LYS A 23 13.593 8.752 15.609 1.00 33.14 O ATOM 342 CB LYS A 23 16.152 9.628 15.613 1.00 34.23 C ATOM 343 CG LYS A 23 17.664 9.727 15.710 1.00 22.23 C ATOM 344 CD LYS A 23 18.094 10.495 16.949 1.00 44.03 C ATOM 345 CE LYS A 23 19.605 10.668 17.000 1.00 13.43 C ATOM 346 NZ LYS A 23 20.032 11.461 18.186 1.00 13.41 N ATOM 0 H LYS A 23 16.555 9.257 12.549 1.00 62.12 H new ATOM 0 HA LYS A 23 16.261 7.924 14.305 1.00 21.21 H new ATOM 0 HB2 LYS A 23 15.733 10.633 15.570 1.00 34.23 H new ATOM 0 HB3 LYS A 23 15.768 9.161 16.520 1.00 34.23 H new ATOM 0 HG2 LYS A 23 18.094 8.726 15.734 1.00 22.23 H new ATOM 0 HG3 LYS A 23 18.055 10.221 14.821 1.00 22.23 H new ATOM 0 HD2 LYS A 23 17.614 11.474 16.957 1.00 44.03 H new ATOM 0 HD3 LYS A 23 17.757 9.967 17.841 1.00 44.03 H new ATOM 0 HE2 LYS A 23 20.082 9.688 17.027 1.00 13.43 H new ATOM 0 HE3 LYS A 23 19.945 11.163 16.090 1.00 13.43 H new ATOM 0 HZ1 LYS A 23 21.068 11.557 18.185 1.00 13.41 H new ATOM 0 HZ2 LYS A 23 19.597 12.405 18.147 1.00 13.41 H new ATOM 0 HZ3 LYS A 23 19.730 10.976 19.055 1.00 13.41 H new ATOM 360 N THR A 24 13.652 7.743 13.599 1.00 73.11 N ATOM 361 CA THR A 24 12.263 7.304 13.657 1.00 63.42 C ATOM 362 C THR A 24 12.115 5.878 13.137 1.00 4.20 C ATOM 363 O THR A 24 12.367 5.606 11.963 1.00 53.31 O ATOM 364 CB THR A 24 11.345 8.233 12.841 1.00 44.32 C ATOM 365 OG1 THR A 24 11.405 9.564 13.366 1.00 51.35 O ATOM 366 CG2 THR A 24 9.908 7.736 12.869 1.00 61.51 C ATOM 0 H THR A 24 14.145 7.473 12.748 1.00 73.11 H new ATOM 0 HA THR A 24 11.964 7.339 14.705 1.00 63.42 H new ATOM 0 HB THR A 24 11.692 8.234 11.808 1.00 44.32 H new ATOM 0 HG1 THR A 24 10.820 10.149 12.841 1.00 51.35 H new ATOM 0 HG21 THR A 24 9.279 8.409 12.286 1.00 61.51 H new ATOM 0 HG22 THR A 24 9.861 6.734 12.442 1.00 61.51 H new ATOM 0 HG23 THR A 24 9.552 7.709 13.899 1.00 61.51 H new ATOM 374 N ASP A 25 11.706 4.972 14.018 1.00 72.03 N ATOM 375 CA ASP A 25 11.523 3.574 13.647 1.00 75.42 C ATOM 376 C ASP A 25 10.430 3.430 12.592 1.00 32.10 C ATOM 377 O ASP A 25 9.346 3.997 12.725 1.00 30.52 O ATOM 378 CB ASP A 25 11.172 2.739 14.879 1.00 31.43 C ATOM 379 CG ASP A 25 9.815 3.095 15.453 1.00 11.34 C ATOM 380 OD1 ASP A 25 9.636 4.257 15.875 1.00 15.31 O ATOM 381 OD2 ASP A 25 8.932 2.213 15.480 1.00 30.13 O ATOM 0 H ASP A 25 11.495 5.181 14.994 1.00 72.03 H new ATOM 0 HA ASP A 25 12.460 3.210 13.226 1.00 75.42 H new ATOM 0 HB2 ASP A 25 11.185 1.682 14.613 1.00 31.43 H new ATOM 0 HB3 ASP A 25 11.936 2.885 15.643 1.00 31.43 H new ATOM 386 N GLY A 26 10.724 2.668 11.542 1.00 14.15 N ATOM 387 CA GLY A 26 9.757 2.465 10.480 1.00 73.24 C ATOM 388 C GLY A 26 9.858 3.518 9.394 1.00 1.13 C ATOM 389 O GLY A 26 9.284 3.366 8.316 1.00 71.52 O ATOM 0 H GLY A 26 11.614 2.188 11.409 1.00 14.15 H new ATOM 0 HA2 GLY A 26 9.907 1.479 10.040 1.00 73.24 H new ATOM 0 HA3 GLY A 26 8.752 2.477 10.901 1.00 73.24 H new ATOM 393 N TYR A 27 10.588 4.590 9.679 1.00 5.33 N ATOM 394 CA TYR A 27 10.760 5.675 8.721 1.00 54.55 C ATOM 395 C TYR A 27 11.297 5.150 7.393 1.00 21.20 C ATOM 396 O TYR A 27 10.777 5.477 6.326 1.00 61.00 O ATOM 397 CB TYR A 27 11.707 6.736 9.283 1.00 41.40 C ATOM 398 CG TYR A 27 11.741 8.010 8.469 1.00 5.21 C ATOM 399 CD1 TYR A 27 10.828 9.031 8.702 1.00 72.04 C ATOM 400 CD2 TYR A 27 12.687 8.193 7.467 1.00 34.33 C ATOM 401 CE1 TYR A 27 10.855 10.196 7.960 1.00 12.32 C ATOM 402 CE2 TYR A 27 12.722 9.355 6.722 1.00 50.20 C ATOM 403 CZ TYR A 27 11.804 10.354 6.972 1.00 60.11 C ATOM 404 OH TYR A 27 11.835 11.513 6.231 1.00 61.14 O ATOM 0 H TYR A 27 11.071 4.731 10.567 1.00 5.33 H new ATOM 0 HA TYR A 27 9.784 6.127 8.544 1.00 54.55 H new ATOM 0 HB2 TYR A 27 11.407 6.975 10.303 1.00 41.40 H new ATOM 0 HB3 TYR A 27 12.714 6.321 9.335 1.00 41.40 H new ATOM 0 HD1 TYR A 27 10.085 8.912 9.476 1.00 72.04 H new ATOM 0 HD2 TYR A 27 13.407 7.413 7.268 1.00 34.33 H new ATOM 0 HE1 TYR A 27 10.137 10.979 8.153 1.00 12.32 H new ATOM 0 HE2 TYR A 27 13.464 9.481 5.948 1.00 50.20 H new ATOM 0 HH TYR A 27 12.631 12.033 6.470 1.00 61.14 H new ATOM 414 N PHE A 28 12.342 4.332 7.467 1.00 11.15 N ATOM 415 CA PHE A 28 12.952 3.760 6.273 1.00 53.03 C ATOM 416 C PHE A 28 11.904 3.068 5.406 1.00 62.24 C ATOM 417 O PHE A 28 11.879 3.240 4.187 1.00 62.13 O ATOM 418 CB PHE A 28 14.048 2.765 6.660 1.00 13.11 C ATOM 419 CG PHE A 28 14.593 1.990 5.495 1.00 42.42 C ATOM 420 CD1 PHE A 28 13.999 0.804 5.095 1.00 11.32 C ATOM 421 CD2 PHE A 28 15.701 2.448 4.799 1.00 32.12 C ATOM 422 CE1 PHE A 28 14.498 0.089 4.023 1.00 61.01 C ATOM 423 CE2 PHE A 28 16.204 1.737 3.726 1.00 2.21 C ATOM 424 CZ PHE A 28 15.603 0.556 3.338 1.00 31.22 C ATOM 0 H PHE A 28 12.784 4.050 8.342 1.00 11.15 H new ATOM 0 HA PHE A 28 13.396 4.572 5.698 1.00 53.03 H new ATOM 0 HB2 PHE A 28 14.864 3.305 7.141 1.00 13.11 H new ATOM 0 HB3 PHE A 28 13.650 2.067 7.396 1.00 13.11 H new ATOM 0 HD1 PHE A 28 13.135 0.434 5.628 1.00 11.32 H new ATOM 0 HD2 PHE A 28 16.176 3.370 5.099 1.00 32.12 H new ATOM 0 HE1 PHE A 28 14.025 -0.834 3.721 1.00 61.01 H new ATOM 0 HE2 PHE A 28 17.067 2.105 3.191 1.00 2.21 H new ATOM 0 HZ PHE A 28 15.996 -0.002 2.501 1.00 31.22 H new ATOM 434 N TYR A 29 11.042 2.284 6.043 1.00 14.21 N ATOM 435 CA TYR A 29 9.993 1.563 5.331 1.00 44.00 C ATOM 436 C TYR A 29 8.870 2.507 4.914 1.00 72.25 C ATOM 437 O TYR A 29 8.140 2.237 3.960 1.00 22.53 O ATOM 438 CB TYR A 29 9.433 0.440 6.206 1.00 50.42 C ATOM 439 CG TYR A 29 8.334 -0.355 5.539 1.00 33.41 C ATOM 440 CD1 TYR A 29 8.632 -1.415 4.691 1.00 0.04 C ATOM 441 CD2 TYR A 29 6.996 -0.048 5.758 1.00 43.02 C ATOM 442 CE1 TYR A 29 7.631 -2.144 4.080 1.00 72.13 C ATOM 443 CE2 TYR A 29 5.988 -0.773 5.151 1.00 5.44 C ATOM 444 CZ TYR A 29 6.311 -1.819 4.313 1.00 72.31 C ATOM 445 OH TYR A 29 5.310 -2.544 3.707 1.00 65.14 O ATOM 0 H TYR A 29 11.049 2.131 7.051 1.00 14.21 H new ATOM 0 HA TYR A 29 10.431 1.130 4.432 1.00 44.00 H new ATOM 0 HB2 TYR A 29 10.244 -0.235 6.479 1.00 50.42 H new ATOM 0 HB3 TYR A 29 9.049 0.869 7.132 1.00 50.42 H new ATOM 0 HD1 TYR A 29 9.664 -1.673 4.507 1.00 0.04 H new ATOM 0 HD2 TYR A 29 6.740 0.771 6.414 1.00 43.02 H new ATOM 0 HE1 TYR A 29 7.880 -2.964 3.423 1.00 72.13 H new ATOM 0 HE2 TYR A 29 4.953 -0.522 5.332 1.00 5.44 H new ATOM 0 HH TYR A 29 4.438 -2.187 3.977 1.00 65.14 H new ATOM 455 N GLU A 30 8.738 3.616 5.635 1.00 65.30 N ATOM 456 CA GLU A 30 7.704 4.600 5.340 1.00 10.10 C ATOM 457 C GLU A 30 8.049 5.392 4.082 1.00 23.01 C ATOM 458 O GLU A 30 7.255 5.467 3.144 1.00 31.21 O ATOM 459 CB GLU A 30 7.524 5.554 6.523 1.00 62.21 C ATOM 460 CG GLU A 30 6.503 6.650 6.271 1.00 35.02 C ATOM 461 CD GLU A 30 6.322 7.565 7.467 1.00 71.12 C ATOM 462 OE1 GLU A 30 7.267 7.677 8.276 1.00 60.34 O ATOM 463 OE2 GLU A 30 5.236 8.169 7.594 1.00 23.41 O ATOM 0 H GLU A 30 9.334 3.855 6.427 1.00 65.30 H new ATOM 0 HA GLU A 30 6.770 4.066 5.167 1.00 10.10 H new ATOM 0 HB2 GLU A 30 7.220 4.980 7.399 1.00 62.21 H new ATOM 0 HB3 GLU A 30 8.485 6.011 6.759 1.00 62.21 H new ATOM 0 HG2 GLU A 30 6.815 7.241 5.410 1.00 35.02 H new ATOM 0 HG3 GLU A 30 5.545 6.197 6.016 1.00 35.02 H new ATOM 470 N CYS A 31 9.240 5.982 4.070 1.00 53.21 N ATOM 471 CA CYS A 31 9.692 6.770 2.929 1.00 33.33 C ATOM 472 C CYS A 31 9.822 5.898 1.684 1.00 63.32 C ATOM 473 O CYS A 31 9.685 6.378 0.558 1.00 14.55 O ATOM 474 CB CYS A 31 11.033 7.435 3.242 1.00 3.51 C ATOM 475 SG CYS A 31 12.338 6.273 3.757 1.00 41.13 S ATOM 0 H CYS A 31 9.910 5.929 4.838 1.00 53.21 H new ATOM 0 HA CYS A 31 8.948 7.542 2.734 1.00 33.33 H new ATOM 0 HB2 CYS A 31 11.372 7.977 2.359 1.00 3.51 H new ATOM 0 HB3 CYS A 31 10.885 8.172 4.032 1.00 3.51 H new ATOM 480 N CYS A 32 10.089 4.613 1.893 1.00 34.22 N ATOM 481 CA CYS A 32 10.238 3.673 0.789 1.00 22.42 C ATOM 482 C CYS A 32 8.925 3.514 0.028 1.00 20.21 C ATOM 483 O CYS A 32 8.916 3.158 -1.151 1.00 2.40 O ATOM 484 CB CYS A 32 10.706 2.312 1.310 1.00 0.21 C ATOM 485 SG CYS A 32 12.516 2.107 1.332 1.00 30.02 S ATOM 0 H CYS A 32 10.207 4.199 2.818 1.00 34.22 H new ATOM 0 HA CYS A 32 10.988 4.071 0.105 1.00 22.42 H new ATOM 0 HB2 CYS A 32 10.323 2.170 2.320 1.00 0.21 H new ATOM 0 HB3 CYS A 32 10.270 1.528 0.691 1.00 0.21 H new ATOM 490 N THR A 33 7.816 3.780 0.711 1.00 53.11 N ATOM 491 CA THR A 33 6.497 3.666 0.101 1.00 40.40 C ATOM 492 C THR A 33 5.706 4.960 0.257 1.00 35.23 C ATOM 493 O THR A 33 4.479 4.965 0.151 1.00 22.14 O ATOM 494 CB THR A 33 5.691 2.507 0.717 1.00 42.11 C ATOM 495 OG1 THR A 33 5.525 2.719 2.123 1.00 11.13 O ATOM 496 CG2 THR A 33 6.389 1.176 0.479 1.00 51.55 C ATOM 0 H THR A 33 7.805 4.076 1.687 1.00 53.11 H new ATOM 0 HA THR A 33 6.655 3.465 -0.959 1.00 40.40 H new ATOM 0 HB THR A 33 4.713 2.478 0.236 1.00 42.11 H new ATOM 0 HG1 THR A 33 6.364 2.514 2.586 1.00 11.13 H new ATOM 0 HG21 THR A 33 5.801 0.372 0.923 1.00 51.55 H new ATOM 0 HG22 THR A 33 6.488 1.004 -0.593 1.00 51.55 H new ATOM 0 HG23 THR A 33 7.378 1.197 0.936 1.00 51.55 H new ATOM 504 N SER A 34 6.415 6.055 0.509 1.00 13.43 N ATOM 505 CA SER A 34 5.777 7.355 0.683 1.00 4.33 C ATOM 506 C SER A 34 6.512 8.431 -0.110 1.00 42.25 C ATOM 507 O SER A 34 7.583 8.890 0.289 1.00 55.54 O ATOM 508 CB SER A 34 5.740 7.735 2.165 1.00 63.50 C ATOM 509 OG SER A 34 4.940 8.884 2.377 1.00 15.23 O ATOM 0 H SER A 34 7.431 6.068 0.597 1.00 13.43 H new ATOM 0 HA SER A 34 4.756 7.284 0.308 1.00 4.33 H new ATOM 0 HB2 SER A 34 5.347 6.902 2.747 1.00 63.50 H new ATOM 0 HB3 SER A 34 6.753 7.923 2.521 1.00 63.50 H new ATOM 0 HG SER A 34 5.317 9.414 3.110 1.00 15.23 H new ATOM 515 N ASP A 35 5.929 8.828 -1.236 1.00 45.43 N ATOM 516 CA ASP A 35 6.527 9.851 -2.087 1.00 41.00 C ATOM 517 C ASP A 35 6.552 11.201 -1.378 1.00 0.42 C ATOM 518 O ASP A 35 7.459 12.007 -1.587 1.00 22.34 O ATOM 519 CB ASP A 35 5.755 9.966 -3.402 1.00 73.11 C ATOM 520 CG ASP A 35 6.458 10.852 -4.411 1.00 40.21 C ATOM 521 OD1 ASP A 35 7.640 10.585 -4.713 1.00 42.54 O ATOM 522 OD2 ASP A 35 5.826 11.812 -4.899 1.00 40.12 O ATOM 0 H ASP A 35 5.043 8.457 -1.581 1.00 45.43 H new ATOM 0 HA ASP A 35 7.554 9.555 -2.302 1.00 41.00 H new ATOM 0 HB2 ASP A 35 5.619 8.972 -3.828 1.00 73.11 H new ATOM 0 HB3 ASP A 35 4.761 10.366 -3.202 1.00 73.11 H new ATOM 527 N SER A 36 5.549 11.442 -0.539 1.00 41.44 N ATOM 528 CA SER A 36 5.453 12.697 0.197 1.00 2.31 C ATOM 529 C SER A 36 6.521 12.772 1.285 1.00 75.33 C ATOM 530 O SER A 36 7.231 13.770 1.408 1.00 40.14 O ATOM 531 CB SER A 36 4.063 12.843 0.820 1.00 64.23 C ATOM 532 OG SER A 36 3.049 12.726 -0.163 1.00 44.44 O ATOM 0 H SER A 36 4.792 10.785 -0.352 1.00 41.44 H new ATOM 0 HA SER A 36 5.616 13.515 -0.505 1.00 2.31 H new ATOM 0 HB2 SER A 36 3.922 12.080 1.585 1.00 64.23 H new ATOM 0 HB3 SER A 36 3.983 13.810 1.316 1.00 64.23 H new ATOM 0 HG SER A 36 2.170 12.821 0.260 1.00 44.44 H new ATOM 538 N THR A 37 6.628 11.707 2.074 1.00 71.04 N ATOM 539 CA THR A 37 7.607 11.650 3.152 1.00 15.41 C ATOM 540 C THR A 37 9.021 11.859 2.623 1.00 73.03 C ATOM 541 O THR A 37 9.898 12.341 3.340 1.00 51.34 O ATOM 542 CB THR A 37 7.543 10.304 3.898 1.00 2.21 C ATOM 543 OG1 THR A 37 6.216 10.077 4.386 1.00 25.43 O ATOM 544 CG2 THR A 37 8.527 10.282 5.058 1.00 31.43 C ATOM 0 H THR A 37 6.048 10.872 1.986 1.00 71.04 H new ATOM 0 HA THR A 37 7.360 12.454 3.846 1.00 15.41 H new ATOM 0 HB THR A 37 7.812 9.512 3.199 1.00 2.21 H new ATOM 0 HG1 THR A 37 6.217 9.305 4.989 1.00 25.43 H new ATOM 0 HG21 THR A 37 8.464 9.322 5.570 1.00 31.43 H new ATOM 0 HG22 THR A 37 9.539 10.426 4.679 1.00 31.43 H new ATOM 0 HG23 THR A 37 8.284 11.083 5.757 1.00 31.43 H new ATOM 552 N PHE A 38 9.236 11.493 1.363 1.00 1.54 N ATOM 553 CA PHE A 38 10.545 11.641 0.738 1.00 61.42 C ATOM 554 C PHE A 38 10.916 13.114 0.593 1.00 60.43 C ATOM 555 O PHE A 38 12.088 13.482 0.679 1.00 55.52 O ATOM 556 CB PHE A 38 10.558 10.962 -0.634 1.00 15.42 C ATOM 557 CG PHE A 38 11.934 10.592 -1.107 1.00 1.21 C ATOM 558 CD1 PHE A 38 12.649 9.584 -0.480 1.00 54.02 C ATOM 559 CD2 PHE A 38 12.514 11.253 -2.178 1.00 72.32 C ATOM 560 CE1 PHE A 38 13.916 9.241 -0.913 1.00 75.53 C ATOM 561 CE2 PHE A 38 13.780 10.913 -2.616 1.00 10.31 C ATOM 562 CZ PHE A 38 14.482 9.907 -1.982 1.00 62.10 C ATOM 0 H PHE A 38 8.521 11.092 0.756 1.00 1.54 H new ATOM 0 HA PHE A 38 11.283 11.161 1.381 1.00 61.42 H new ATOM 0 HB2 PHE A 38 9.943 10.063 -0.591 1.00 15.42 H new ATOM 0 HB3 PHE A 38 10.098 11.628 -1.364 1.00 15.42 H new ATOM 0 HD1 PHE A 38 12.211 9.060 0.357 1.00 54.02 H new ATOM 0 HD2 PHE A 38 11.971 12.043 -2.676 1.00 72.32 H new ATOM 0 HE1 PHE A 38 14.463 8.453 -0.416 1.00 75.53 H new ATOM 0 HE2 PHE A 38 14.220 11.434 -3.454 1.00 10.31 H new ATOM 0 HZ PHE A 38 15.472 9.642 -2.322 1.00 62.10 H new ATOM 572 N LYS A 39 9.909 13.952 0.371 1.00 23.02 N ATOM 573 CA LYS A 39 10.127 15.385 0.214 1.00 12.24 C ATOM 574 C LYS A 39 10.909 15.949 1.396 1.00 14.43 C ATOM 575 O LYS A 39 11.942 16.595 1.219 1.00 30.13 O ATOM 576 CB LYS A 39 8.788 16.114 0.081 1.00 75.52 C ATOM 577 CG LYS A 39 8.040 15.782 -1.199 1.00 72.10 C ATOM 578 CD LYS A 39 7.088 16.899 -1.594 1.00 62.32 C ATOM 579 CE LYS A 39 5.881 16.955 -0.671 1.00 11.11 C ATOM 580 NZ LYS A 39 5.076 18.189 -0.885 1.00 52.42 N ATOM 0 H LYS A 39 8.934 13.663 0.296 1.00 23.02 H new ATOM 0 HA LYS A 39 10.711 15.541 -0.693 1.00 12.24 H new ATOM 0 HB2 LYS A 39 8.160 15.861 0.935 1.00 75.52 H new ATOM 0 HB3 LYS A 39 8.963 17.189 0.121 1.00 75.52 H new ATOM 0 HG2 LYS A 39 8.754 15.609 -2.004 1.00 72.10 H new ATOM 0 HG3 LYS A 39 7.481 14.856 -1.065 1.00 72.10 H new ATOM 0 HD2 LYS A 39 7.614 17.853 -1.566 1.00 62.32 H new ATOM 0 HD3 LYS A 39 6.755 16.749 -2.621 1.00 62.32 H new ATOM 0 HE2 LYS A 39 5.254 16.079 -0.839 1.00 11.11 H new ATOM 0 HE3 LYS A 39 6.215 16.914 0.366 1.00 11.11 H new ATOM 0 HZ1 LYS A 39 4.262 18.190 -0.237 1.00 52.42 H new ATOM 0 HZ2 LYS A 39 5.666 19.025 -0.700 1.00 52.42 H new ATOM 0 HZ3 LYS A 39 4.736 18.216 -1.868 1.00 52.42 H new ATOM 594 N LYS A 40 10.410 15.701 2.603 1.00 70.35 N ATOM 595 CA LYS A 40 11.063 16.181 3.815 1.00 54.03 C ATOM 596 C LYS A 40 12.487 15.645 3.915 1.00 61.04 C ATOM 597 O LYS A 40 13.436 16.406 4.105 1.00 50.41 O ATOM 598 CB LYS A 40 10.261 15.763 5.050 1.00 43.22 C ATOM 599 CG LYS A 40 9.124 16.712 5.386 1.00 33.23 C ATOM 600 CD LYS A 40 8.088 16.756 4.276 1.00 53.24 C ATOM 601 CE LYS A 40 6.919 17.658 4.640 1.00 54.42 C ATOM 602 NZ LYS A 40 7.262 19.100 4.489 1.00 71.54 N ATOM 0 H LYS A 40 9.555 15.170 2.767 1.00 70.35 H new ATOM 0 HA LYS A 40 11.106 17.269 3.768 1.00 54.03 H new ATOM 0 HB2 LYS A 40 9.854 14.765 4.888 1.00 43.22 H new ATOM 0 HB3 LYS A 40 10.934 15.698 5.905 1.00 43.22 H new ATOM 0 HG2 LYS A 40 8.649 16.398 6.316 1.00 33.23 H new ATOM 0 HG3 LYS A 40 9.522 17.713 5.554 1.00 33.23 H new ATOM 0 HD2 LYS A 40 8.553 17.114 3.357 1.00 53.24 H new ATOM 0 HD3 LYS A 40 7.723 15.748 4.077 1.00 53.24 H new ATOM 0 HE2 LYS A 40 6.065 17.420 4.006 1.00 54.42 H new ATOM 0 HE3 LYS A 40 6.616 17.463 5.669 1.00 54.42 H new ATOM 0 HZ1 LYS A 40 6.439 19.681 4.747 1.00 71.54 H new ATOM 0 HZ2 LYS A 40 8.060 19.334 5.113 1.00 71.54 H new ATOM 0 HZ3 LYS A 40 7.526 19.292 3.502 1.00 71.54 H new ATOM 616 N CYS A 41 12.630 14.330 3.784 1.00 43.42 N ATOM 617 CA CYS A 41 13.939 13.692 3.858 1.00 12.02 C ATOM 618 C CYS A 41 14.902 14.307 2.847 1.00 62.41 C ATOM 619 O CYS A 41 16.085 14.489 3.134 1.00 60.53 O ATOM 620 CB CYS A 41 13.811 12.188 3.608 1.00 12.13 C ATOM 621 SG CYS A 41 15.406 11.319 3.467 1.00 13.32 S ATOM 0 H CYS A 41 11.855 13.686 3.626 1.00 43.42 H new ATOM 0 HA CYS A 41 14.339 13.854 4.859 1.00 12.02 H new ATOM 0 HB2 CYS A 41 13.238 11.743 4.421 1.00 12.13 H new ATOM 0 HB3 CYS A 41 13.241 12.030 2.692 1.00 12.13 H new ATOM 626 N GLN A 42 14.386 14.624 1.664 1.00 63.12 N ATOM 627 CA GLN A 42 15.201 15.218 0.610 1.00 32.51 C ATOM 628 C GLN A 42 15.797 16.545 1.066 1.00 42.22 C ATOM 629 O GLN A 42 16.929 16.881 0.716 1.00 13.31 O ATOM 630 CB GLN A 42 14.364 15.427 -0.653 1.00 43.42 C ATOM 631 CG GLN A 42 14.245 14.183 -1.518 1.00 24.11 C ATOM 632 CD GLN A 42 15.507 13.900 -2.310 1.00 54.12 C ATOM 633 OE1 GLN A 42 16.327 13.070 -1.918 1.00 2.24 O ATOM 634 NE2 GLN A 42 15.668 14.590 -3.433 1.00 52.22 N ATOM 0 H GLN A 42 13.408 14.480 1.411 1.00 63.12 H new ATOM 0 HA GLN A 42 16.018 14.532 0.386 1.00 32.51 H new ATOM 0 HB2 GLN A 42 13.365 15.757 -0.366 1.00 43.42 H new ATOM 0 HB3 GLN A 42 14.807 16.229 -1.244 1.00 43.42 H new ATOM 0 HG2 GLN A 42 14.018 13.325 -0.885 1.00 24.11 H new ATOM 0 HG3 GLN A 42 13.408 14.302 -2.206 1.00 24.11 H new ATOM 0 HE21 GLN A 42 14.963 15.268 -3.720 1.00 52.22 H new ATOM 0 HE22 GLN A 42 16.497 14.442 -4.008 1.00 52.22 H new ATOM 643 N ASP A 43 15.029 17.296 1.847 1.00 32.13 N ATOM 644 CA ASP A 43 15.481 18.587 2.352 1.00 44.13 C ATOM 645 C ASP A 43 16.571 18.408 3.404 1.00 33.25 C ATOM 646 O ASP A 43 17.564 19.136 3.416 1.00 11.20 O ATOM 647 CB ASP A 43 14.307 19.368 2.943 1.00 33.22 C ATOM 648 CG ASP A 43 14.718 20.735 3.452 1.00 0.33 C ATOM 649 OD1 ASP A 43 15.367 20.801 4.517 1.00 43.02 O ATOM 650 OD2 ASP A 43 14.390 21.740 2.787 1.00 71.04 O ATOM 0 H ASP A 43 14.090 17.033 2.144 1.00 32.13 H new ATOM 0 HA ASP A 43 15.897 19.150 1.517 1.00 44.13 H new ATOM 0 HB2 ASP A 43 13.533 19.484 2.184 1.00 33.22 H new ATOM 0 HB3 ASP A 43 13.869 18.796 3.761 1.00 33.22 H new ATOM 655 N LEU A 44 16.378 17.435 4.288 1.00 33.21 N ATOM 656 CA LEU A 44 17.343 17.160 5.346 1.00 23.25 C ATOM 657 C LEU A 44 18.738 16.941 4.768 1.00 12.41 C ATOM 658 O LEU A 44 19.705 17.572 5.197 1.00 41.24 O ATOM 659 CB LEU A 44 16.914 15.931 6.149 1.00 35.33 C ATOM 660 CG LEU A 44 15.512 15.983 6.758 1.00 53.12 C ATOM 661 CD1 LEU A 44 15.218 14.708 7.533 1.00 62.13 C ATOM 662 CD2 LEU A 44 15.366 17.202 7.658 1.00 61.43 C ATOM 0 H LEU A 44 15.562 16.823 4.293 1.00 33.21 H new ATOM 0 HA LEU A 44 17.375 18.026 6.007 1.00 23.25 H new ATOM 0 HB2 LEU A 44 16.974 15.058 5.499 1.00 35.33 H new ATOM 0 HB3 LEU A 44 17.633 15.779 6.954 1.00 35.33 H new ATOM 0 HG LEU A 44 14.788 16.066 5.947 1.00 53.12 H new ATOM 0 HD11 LEU A 44 14.216 14.764 7.959 1.00 62.13 H new ATOM 0 HD12 LEU A 44 15.280 13.852 6.861 1.00 62.13 H new ATOM 0 HD13 LEU A 44 15.947 14.593 8.335 1.00 62.13 H new ATOM 0 HD21 LEU A 44 14.362 17.223 8.083 1.00 61.43 H new ATOM 0 HD22 LEU A 44 16.099 17.150 8.463 1.00 61.43 H new ATOM 0 HD23 LEU A 44 15.532 18.107 7.074 1.00 61.43 H new ATOM 674 N LEU A 45 18.834 16.046 3.791 1.00 12.05 N ATOM 675 CA LEU A 45 20.110 15.746 3.152 1.00 70.33 C ATOM 676 C LEU A 45 20.584 16.921 2.303 1.00 11.44 C ATOM 677 O LEU A 45 21.782 17.097 2.081 1.00 4.34 O ATOM 678 CB LEU A 45 19.985 14.493 2.283 1.00 60.20 C ATOM 679 CG LEU A 45 19.516 13.225 2.997 1.00 21.23 C ATOM 680 CD1 LEU A 45 19.153 12.147 1.988 1.00 73.11 C ATOM 681 CD2 LEU A 45 20.589 12.723 3.953 1.00 50.31 C ATOM 0 H LEU A 45 18.044 15.516 3.424 1.00 12.05 H new ATOM 0 HA LEU A 45 20.847 15.567 3.935 1.00 70.33 H new ATOM 0 HB2 LEU A 45 19.290 14.706 1.471 1.00 60.20 H new ATOM 0 HB3 LEU A 45 20.955 14.292 1.828 1.00 60.20 H new ATOM 0 HG LEU A 45 18.625 13.466 3.576 1.00 21.23 H new ATOM 0 HD11 LEU A 45 18.822 11.252 2.515 1.00 73.11 H new ATOM 0 HD12 LEU A 45 18.351 12.507 1.344 1.00 73.11 H new ATOM 0 HD13 LEU A 45 20.026 11.908 1.381 1.00 73.11 H new ATOM 0 HD21 LEU A 45 20.238 11.820 4.452 1.00 50.31 H new ATOM 0 HD22 LEU A 45 21.498 12.499 3.395 1.00 50.31 H new ATOM 0 HD23 LEU A 45 20.801 13.490 4.698 1.00 50.31 H new ATOM 693 N HIS A 46 19.636 17.725 1.833 1.00 54.40 N ATOM 694 CA HIS A 46 19.956 18.887 1.011 1.00 24.01 C ATOM 695 C HIS A 46 20.979 19.780 1.708 1.00 61.43 C ATOM 696 O HIS A 46 21.058 20.978 1.436 1.00 64.05 O ATOM 697 CB HIS A 46 18.690 19.686 0.704 1.00 13.30 C ATOM 698 CG HIS A 46 18.812 20.560 -0.506 1.00 75.14 C ATOM 699 ND1 HIS A 46 19.542 20.204 -1.621 1.00 14.32 N ATOM 700 CD2 HIS A 46 18.289 21.780 -0.774 1.00 64.30 C ATOM 701 CE1 HIS A 46 19.465 21.168 -2.521 1.00 13.32 C ATOM 702 NE2 HIS A 46 18.710 22.136 -2.032 1.00 21.22 N ATOM 0 H HIS A 46 18.640 17.593 2.007 1.00 54.40 H new ATOM 0 HA HIS A 46 20.387 18.531 0.075 1.00 24.01 H new ATOM 0 HB2 HIS A 46 17.860 18.994 0.560 1.00 13.30 H new ATOM 0 HB3 HIS A 46 18.443 20.306 1.566 1.00 13.30 H new ATOM 0 HD2 HIS A 46 17.658 22.364 -0.120 1.00 64.30 H new ATOM 0 HE1 HIS A 46 19.939 21.165 -3.492 1.00 13.32 H new ATOM 0 HE2 HIS A 46 18.478 23.006 -2.511 1.00 21.22 H new TER 710 HIS A 46