USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=11 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 3 ASN : amide:sc= -0.0645 K(o=-0.064,f=-0.91!) USER MOD Set 1.2: A 29 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 7 ASN : amide:sc= -1.26 K(o=-1.3,f=-0.63) USER MOD Set 2.2: A 8 SER OG : rot 180:sc= -0.0832 USER MOD Single : A 1 ALA N :NH3+ 143:sc= 0.038 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -143:sc= -0.113 (180deg=-0.534) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -170:sc=-6.31e-05 (180deg=-0.0815) USER MOD Single : A 24 THR OG1 : rot 171:sc= -1.29 USER MOD Single : A 27 TYR OH : rot 110:sc= -0.69 USER MOD Single : A 33 THR OG1 : rot -95:sc= 1.3 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0545 USER MOD Single : A 37 THR OG1 : rot -150: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= -0.907 K(o=-0.91,f=-1.6) USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.912 -1.043 0.156 1.00 41.43 N ATOM 2 CA ALA A 1 1.865 -0.235 -0.595 1.00 41.22 C ATOM 3 C ALA A 1 3.061 -1.070 -1.041 1.00 52.53 C ATOM 4 O ALA A 1 3.463 -2.010 -0.357 1.00 23.15 O ATOM 5 CB ALA A 1 2.328 0.949 0.241 1.00 31.01 C ATOM 0 H1 ALA A 1 0.505 -0.474 0.926 1.00 41.43 H new ATOM 0 H2 ALA A 1 0.152 -1.362 -0.478 1.00 41.43 H new ATOM 0 H3 ALA A 1 1.398 -1.870 0.557 1.00 41.43 H new ATOM 0 HA ALA A 1 1.363 0.139 -1.487 1.00 41.22 H new ATOM 0 HB1 ALA A 1 3.039 1.543 -0.333 1.00 31.01 H new ATOM 0 HB2 ALA A 1 1.469 1.566 0.505 1.00 31.01 H new ATOM 0 HB3 ALA A 1 2.808 0.587 1.150 1.00 31.01 H new ATOM 11 N ASP A 2 3.624 -0.720 -2.193 1.00 13.04 N ATOM 12 CA ASP A 2 4.774 -1.437 -2.730 1.00 61.10 C ATOM 13 C ASP A 2 6.079 -0.789 -2.277 1.00 34.23 C ATOM 14 O ASP A 2 6.136 0.417 -2.044 1.00 54.54 O ATOM 15 CB ASP A 2 4.712 -1.473 -4.258 1.00 12.52 C ATOM 16 CG ASP A 2 3.712 -2.489 -4.773 1.00 52.11 C ATOM 17 OD1 ASP A 2 3.870 -3.687 -4.460 1.00 72.33 O ATOM 18 OD2 ASP A 2 2.772 -2.086 -5.490 1.00 15.02 O ATOM 0 H ASP A 2 3.302 0.056 -2.772 1.00 13.04 H new ATOM 0 HA ASP A 2 4.744 -2.458 -2.349 1.00 61.10 H new ATOM 0 HB2 ASP A 2 4.446 -0.484 -4.631 1.00 12.52 H new ATOM 0 HB3 ASP A 2 5.700 -1.708 -4.653 1.00 12.52 H new ATOM 23 N ASN A 3 7.124 -1.600 -2.152 1.00 62.20 N ATOM 24 CA ASN A 3 8.428 -1.106 -1.725 1.00 21.13 C ATOM 25 C ASN A 3 9.146 -0.403 -2.872 1.00 41.44 C ATOM 26 O ASN A 3 9.802 -1.043 -3.694 1.00 45.53 O ATOM 27 CB ASN A 3 9.287 -2.259 -1.201 1.00 40.11 C ATOM 28 CG ASN A 3 9.122 -2.471 0.291 1.00 31.53 C ATOM 29 OD1 ASN A 3 8.242 -1.883 0.920 1.00 72.23 O ATOM 30 ND2 ASN A 3 9.971 -3.316 0.866 1.00 53.30 N ATOM 0 H ASN A 3 7.093 -2.602 -2.340 1.00 62.20 H new ATOM 0 HA ASN A 3 8.270 -0.385 -0.923 1.00 21.13 H new ATOM 0 HB2 ASN A 3 9.020 -3.176 -1.727 1.00 40.11 H new ATOM 0 HB3 ASN A 3 10.335 -2.058 -1.423 1.00 40.11 H new ATOM 0 HD21 ASN A 3 9.909 -3.499 1.867 1.00 53.30 H new ATOM 0 HD22 ASN A 3 10.685 -3.782 0.306 1.00 53.30 H new ATOM 37 N LYS A 4 9.018 0.919 -2.922 1.00 35.10 N ATOM 38 CA LYS A 4 9.655 1.711 -3.967 1.00 12.52 C ATOM 39 C LYS A 4 11.170 1.543 -3.929 1.00 44.41 C ATOM 40 O LYS A 4 11.850 1.721 -4.940 1.00 63.24 O ATOM 41 CB LYS A 4 9.291 3.189 -3.808 1.00 52.41 C ATOM 42 CG LYS A 4 7.794 3.449 -3.797 1.00 4.45 C ATOM 43 CD LYS A 4 7.250 3.636 -5.203 1.00 31.22 C ATOM 44 CE LYS A 4 7.724 4.945 -5.815 1.00 64.33 C ATOM 45 NZ LYS A 4 8.751 4.723 -6.871 1.00 54.14 N ATOM 0 H LYS A 4 8.478 1.464 -2.250 1.00 35.10 H new ATOM 0 HA LYS A 4 9.292 1.355 -4.931 1.00 12.52 H new ATOM 0 HB2 LYS A 4 9.723 3.563 -2.880 1.00 52.41 H new ATOM 0 HB3 LYS A 4 9.744 3.756 -4.622 1.00 52.41 H new ATOM 0 HG2 LYS A 4 7.283 2.615 -3.316 1.00 4.45 H new ATOM 0 HG3 LYS A 4 7.583 4.338 -3.203 1.00 4.45 H new ATOM 0 HD2 LYS A 4 7.568 2.804 -5.831 1.00 31.22 H new ATOM 0 HD3 LYS A 4 6.160 3.618 -5.178 1.00 31.22 H new ATOM 0 HE2 LYS A 4 6.873 5.476 -6.242 1.00 64.33 H new ATOM 0 HE3 LYS A 4 8.138 5.582 -5.034 1.00 64.33 H new ATOM 0 HZ1 LYS A 4 9.463 5.480 -6.827 1.00 54.14 H new ATOM 0 HZ2 LYS A 4 9.213 3.804 -6.718 1.00 54.14 H new ATOM 0 HZ3 LYS A 4 8.295 4.730 -7.806 1.00 54.14 H new ATOM 59 N CYS A 5 11.694 1.199 -2.757 1.00 50.14 N ATOM 60 CA CYS A 5 13.129 1.006 -2.588 1.00 30.33 C ATOM 61 C CYS A 5 13.565 -0.346 -3.145 1.00 23.34 C ATOM 62 O CYS A 5 14.695 -0.502 -3.607 1.00 72.42 O ATOM 63 CB CYS A 5 13.507 1.106 -1.109 1.00 11.35 C ATOM 64 SG CYS A 5 13.344 2.782 -0.412 1.00 22.31 S ATOM 0 H CYS A 5 11.146 1.048 -1.910 1.00 50.14 H new ATOM 0 HA CYS A 5 13.644 1.791 -3.142 1.00 30.33 H new ATOM 0 HB2 CYS A 5 12.878 0.423 -0.537 1.00 11.35 H new ATOM 0 HB3 CYS A 5 14.537 0.771 -0.985 1.00 11.35 H new ATOM 69 N GLU A 6 12.661 -1.320 -3.096 1.00 42.22 N ATOM 70 CA GLU A 6 12.953 -2.658 -3.595 1.00 65.34 C ATOM 71 C GLU A 6 13.345 -2.616 -5.070 1.00 12.32 C ATOM 72 O GLU A 6 14.125 -3.443 -5.540 1.00 15.12 O ATOM 73 CB GLU A 6 11.742 -3.574 -3.404 1.00 44.31 C ATOM 74 CG GLU A 6 11.880 -4.919 -4.098 1.00 4.52 C ATOM 75 CD GLU A 6 13.031 -5.741 -3.552 1.00 21.33 C ATOM 76 OE1 GLU A 6 13.053 -5.993 -2.329 1.00 23.01 O ATOM 77 OE2 GLU A 6 13.909 -6.134 -4.348 1.00 44.32 O ATOM 0 H GLU A 6 11.721 -1.207 -2.716 1.00 42.22 H new ATOM 0 HA GLU A 6 13.793 -3.055 -3.025 1.00 65.34 H new ATOM 0 HB2 GLU A 6 11.587 -3.739 -2.338 1.00 44.31 H new ATOM 0 HB3 GLU A 6 10.852 -3.070 -3.781 1.00 44.31 H new ATOM 0 HG2 GLU A 6 10.952 -5.479 -3.984 1.00 4.52 H new ATOM 0 HG3 GLU A 6 12.027 -4.759 -5.166 1.00 4.52 H new ATOM 84 N ASN A 7 12.796 -1.645 -5.794 1.00 24.24 N ATOM 85 CA ASN A 7 13.087 -1.495 -7.215 1.00 13.41 C ATOM 86 C ASN A 7 14.156 -0.430 -7.442 1.00 21.41 C ATOM 87 O ASN A 7 14.878 -0.463 -8.439 1.00 34.53 O ATOM 88 CB ASN A 7 11.814 -1.126 -7.980 1.00 61.34 C ATOM 89 CG ASN A 7 11.377 0.303 -7.722 1.00 62.20 C ATOM 90 OD1 ASN A 7 10.533 0.560 -6.863 1.00 63.04 O ATOM 91 ND2 ASN A 7 11.951 1.241 -8.467 1.00 24.45 N ATOM 0 H ASN A 7 12.148 -0.952 -5.420 1.00 24.24 H new ATOM 0 HA ASN A 7 13.464 -2.448 -7.586 1.00 13.41 H new ATOM 0 HB2 ASN A 7 11.983 -1.264 -9.048 1.00 61.34 H new ATOM 0 HB3 ASN A 7 11.011 -1.806 -7.693 1.00 61.34 H new ATOM 0 HD21 ASN A 7 11.697 2.220 -8.339 1.00 24.45 H new ATOM 0 HD22 ASN A 7 12.646 0.982 -9.167 1.00 24.45 H new ATOM 98 N SER A 8 14.252 0.512 -6.510 1.00 3.32 N ATOM 99 CA SER A 8 15.231 1.589 -6.609 1.00 62.53 C ATOM 100 C SER A 8 16.291 1.461 -5.520 1.00 3.15 C ATOM 101 O SER A 8 16.005 1.637 -4.335 1.00 32.05 O ATOM 102 CB SER A 8 14.538 2.948 -6.506 1.00 11.34 C ATOM 103 OG SER A 8 13.836 3.255 -7.698 1.00 33.03 O ATOM 0 H SER A 8 13.664 0.552 -5.677 1.00 3.32 H new ATOM 0 HA SER A 8 15.722 1.513 -7.579 1.00 62.53 H new ATOM 0 HB2 SER A 8 13.846 2.944 -5.664 1.00 11.34 H new ATOM 0 HB3 SER A 8 15.278 3.723 -6.307 1.00 11.34 H new ATOM 0 HG SER A 8 13.400 4.128 -7.606 1.00 33.03 H new ATOM 109 N LEU A 9 17.517 1.154 -5.929 1.00 22.02 N ATOM 110 CA LEU A 9 18.622 1.002 -4.989 1.00 3.45 C ATOM 111 C LEU A 9 18.989 2.342 -4.359 1.00 1.42 C ATOM 112 O LEU A 9 19.351 2.409 -3.184 1.00 64.01 O ATOM 113 CB LEU A 9 19.841 0.407 -5.695 1.00 44.44 C ATOM 114 CG LEU A 9 20.626 1.361 -6.597 1.00 61.02 C ATOM 115 CD1 LEU A 9 21.721 2.062 -5.808 1.00 60.12 C ATOM 116 CD2 LEU A 9 21.217 0.610 -7.781 1.00 71.05 C ATOM 0 H LEU A 9 17.771 1.005 -6.906 1.00 22.02 H new ATOM 0 HA LEU A 9 18.302 0.324 -4.198 1.00 3.45 H new ATOM 0 HB2 LEU A 9 20.519 0.015 -4.937 1.00 44.44 H new ATOM 0 HB3 LEU A 9 19.510 -0.440 -6.296 1.00 44.44 H new ATOM 0 HG LEU A 9 19.940 2.118 -6.978 1.00 61.02 H new ATOM 0 HD11 LEU A 9 22.269 2.736 -6.466 1.00 60.12 H new ATOM 0 HD12 LEU A 9 21.274 2.633 -4.994 1.00 60.12 H new ATOM 0 HD13 LEU A 9 22.406 1.320 -5.398 1.00 60.12 H new ATOM 0 HD21 LEU A 9 21.772 1.304 -8.412 1.00 71.05 H new ATOM 0 HD22 LEU A 9 21.889 -0.168 -7.419 1.00 71.05 H new ATOM 0 HD23 LEU A 9 20.414 0.155 -8.361 1.00 71.05 H new ATOM 128 N ARG A 10 18.890 3.408 -5.147 1.00 65.33 N ATOM 129 CA ARG A 10 19.211 4.746 -4.667 1.00 11.33 C ATOM 130 C ARG A 10 18.205 5.201 -3.613 1.00 24.43 C ATOM 131 O ARG A 10 18.555 5.920 -2.677 1.00 32.14 O ATOM 132 CB ARG A 10 19.229 5.739 -5.831 1.00 30.51 C ATOM 133 CG ARG A 10 20.600 5.910 -6.464 1.00 22.03 C ATOM 134 CD ARG A 10 20.530 6.758 -7.724 1.00 1.42 C ATOM 135 NE ARG A 10 20.086 5.985 -8.880 1.00 52.23 N ATOM 136 CZ ARG A 10 20.221 6.397 -10.136 1.00 12.42 C ATOM 137 NH1 ARG A 10 20.785 7.569 -10.395 1.00 61.24 N ATOM 138 NH2 ARG A 10 19.791 5.637 -11.135 1.00 25.01 N ATOM 0 H ARG A 10 18.590 3.370 -6.121 1.00 65.33 H new ATOM 0 HA ARG A 10 20.201 4.713 -4.211 1.00 11.33 H new ATOM 0 HB2 ARG A 10 18.525 5.405 -6.593 1.00 30.51 H new ATOM 0 HB3 ARG A 10 18.878 6.708 -5.476 1.00 30.51 H new ATOM 0 HG2 ARG A 10 21.277 6.376 -5.748 1.00 22.03 H new ATOM 0 HG3 ARG A 10 21.015 4.931 -6.705 1.00 22.03 H new ATOM 0 HD2 ARG A 10 19.847 7.592 -7.562 1.00 1.42 H new ATOM 0 HD3 ARG A 10 21.512 7.185 -7.929 1.00 1.42 H new ATOM 0 HE ARG A 10 19.648 5.079 -8.714 1.00 52.23 H new ATOM 0 HH11 ARG A 10 21.116 8.156 -9.629 1.00 61.24 H new ATOM 0 HH12 ARG A 10 20.888 7.883 -11.360 1.00 61.24 H new ATOM 0 HH21 ARG A 10 19.356 4.735 -10.939 1.00 25.01 H new ATOM 0 HH22 ARG A 10 19.895 5.954 -12.099 1.00 25.01 H new ATOM 152 N ARG A 11 16.956 4.776 -3.772 1.00 41.33 N ATOM 153 CA ARG A 11 15.900 5.141 -2.836 1.00 31.21 C ATOM 154 C ARG A 11 16.160 4.534 -1.460 1.00 51.41 C ATOM 155 O ARG A 11 15.842 5.137 -0.436 1.00 12.42 O ATOM 156 CB ARG A 11 14.540 4.676 -3.361 1.00 44.03 C ATOM 157 CG ARG A 11 13.363 5.391 -2.719 1.00 74.42 C ATOM 158 CD ARG A 11 13.147 6.767 -3.328 1.00 3.52 C ATOM 159 NE ARG A 11 12.315 6.712 -4.526 1.00 73.04 N ATOM 160 CZ ARG A 11 12.013 7.776 -5.262 1.00 1.54 C ATOM 161 NH1 ARG A 11 12.474 8.973 -4.923 1.00 33.45 N ATOM 162 NH2 ARG A 11 11.249 7.646 -6.339 1.00 24.52 N ATOM 0 H ARG A 11 16.651 4.179 -4.540 1.00 41.33 H new ATOM 0 HA ARG A 11 15.893 6.227 -2.741 1.00 31.21 H new ATOM 0 HB2 ARG A 11 14.504 4.831 -4.439 1.00 44.03 H new ATOM 0 HB3 ARG A 11 14.441 3.604 -3.189 1.00 44.03 H new ATOM 0 HG2 ARG A 11 12.461 4.792 -2.842 1.00 74.42 H new ATOM 0 HG3 ARG A 11 13.536 5.489 -1.647 1.00 74.42 H new ATOM 0 HD2 ARG A 11 12.679 7.420 -2.591 1.00 3.52 H new ATOM 0 HD3 ARG A 11 14.112 7.208 -3.577 1.00 3.52 H new ATOM 0 HE ARG A 11 11.945 5.806 -4.814 1.00 73.04 H new ATOM 0 HH11 ARG A 11 13.062 9.078 -4.096 1.00 33.45 H new ATOM 0 HH12 ARG A 11 12.241 9.789 -5.490 1.00 33.45 H new ATOM 0 HH21 ARG A 11 10.892 6.728 -6.603 1.00 24.52 H new ATOM 0 HH22 ARG A 11 11.018 8.464 -6.903 1.00 24.52 H new ATOM 176 N GLU A 12 16.739 3.338 -1.446 1.00 45.02 N ATOM 177 CA GLU A 12 17.040 2.650 -0.196 1.00 44.22 C ATOM 178 C GLU A 12 18.182 3.342 0.544 1.00 32.41 C ATOM 179 O GLU A 12 18.060 3.671 1.724 1.00 24.04 O ATOM 180 CB GLU A 12 17.405 1.189 -0.467 1.00 52.02 C ATOM 181 CG GLU A 12 17.951 0.462 0.750 1.00 3.21 C ATOM 182 CD GLU A 12 17.806 -1.044 0.644 1.00 11.55 C ATOM 183 OE1 GLU A 12 16.973 -1.503 -0.165 1.00 31.13 O ATOM 184 OE2 GLU A 12 18.524 -1.762 1.370 1.00 2.15 O ATOM 0 H GLU A 12 17.009 2.825 -2.286 1.00 45.02 H new ATOM 0 HA GLU A 12 16.149 2.684 0.431 1.00 44.22 H new ATOM 0 HB2 GLU A 12 16.521 0.663 -0.827 1.00 52.02 H new ATOM 0 HB3 GLU A 12 18.146 1.151 -1.265 1.00 52.02 H new ATOM 0 HG2 GLU A 12 19.004 0.714 0.877 1.00 3.21 H new ATOM 0 HG3 GLU A 12 17.430 0.812 1.641 1.00 3.21 H new ATOM 191 N ILE A 13 19.289 3.557 -0.158 1.00 3.34 N ATOM 192 CA ILE A 13 20.452 4.209 0.432 1.00 12.42 C ATOM 193 C ILE A 13 20.083 5.571 1.012 1.00 22.21 C ATOM 194 O ILE A 13 20.620 5.985 2.039 1.00 14.12 O ATOM 195 CB ILE A 13 21.579 4.392 -0.601 1.00 3.21 C ATOM 196 CG1 ILE A 13 21.994 3.038 -1.181 1.00 11.34 C ATOM 197 CG2 ILE A 13 22.772 5.090 0.035 1.00 3.10 C ATOM 198 CD1 ILE A 13 22.806 3.149 -2.452 1.00 70.50 C ATOM 0 H ILE A 13 19.405 3.290 -1.135 1.00 3.34 H new ATOM 0 HA ILE A 13 20.806 3.559 1.232 1.00 12.42 H new ATOM 0 HB ILE A 13 21.209 5.016 -1.414 1.00 3.21 H new ATOM 0 HG12 ILE A 13 22.574 2.495 -0.435 1.00 11.34 H new ATOM 0 HG13 ILE A 13 21.100 2.448 -1.381 1.00 11.34 H new ATOM 0 HG21 ILE A 13 23.560 5.212 -0.708 1.00 3.10 H new ATOM 0 HG22 ILE A 13 22.466 6.069 0.404 1.00 3.10 H new ATOM 0 HG23 ILE A 13 23.145 4.490 0.865 1.00 3.10 H new ATOM 0 HD11 ILE A 13 23.065 2.151 -2.807 1.00 70.50 H new ATOM 0 HD12 ILE A 13 22.221 3.664 -3.214 1.00 70.50 H new ATOM 0 HD13 ILE A 13 23.718 3.712 -2.253 1.00 70.50 H new ATOM 210 N ALA A 14 19.163 6.261 0.347 1.00 14.33 N ATOM 211 CA ALA A 14 18.719 7.574 0.799 1.00 51.44 C ATOM 212 C ALA A 14 17.896 7.466 2.078 1.00 5.11 C ATOM 213 O ALA A 14 18.126 8.200 3.040 1.00 23.31 O ATOM 214 CB ALA A 14 17.913 8.263 -0.293 1.00 33.12 C ATOM 0 H ALA A 14 18.711 5.933 -0.506 1.00 14.33 H new ATOM 0 HA ALA A 14 19.603 8.174 1.017 1.00 51.44 H new ATOM 0 HB1 ALA A 14 17.588 9.242 0.058 1.00 33.12 H new ATOM 0 HB2 ALA A 14 18.533 8.383 -1.182 1.00 33.12 H new ATOM 0 HB3 ALA A 14 17.041 7.657 -0.538 1.00 33.12 H new ATOM 220 N CYS A 15 16.936 6.547 2.083 1.00 44.41 N ATOM 221 CA CYS A 15 16.078 6.343 3.244 1.00 42.54 C ATOM 222 C CYS A 15 16.885 5.829 4.433 1.00 54.14 C ATOM 223 O CYS A 15 16.652 6.227 5.573 1.00 15.01 O ATOM 224 CB CYS A 15 14.958 5.357 2.908 1.00 15.44 C ATOM 225 SG CYS A 15 13.460 6.138 2.224 1.00 24.23 S ATOM 0 H CYS A 15 16.733 5.931 1.295 1.00 44.41 H new ATOM 0 HA CYS A 15 15.639 7.303 3.514 1.00 42.54 H new ATOM 0 HB2 CYS A 15 15.334 4.627 2.191 1.00 15.44 H new ATOM 0 HB3 CYS A 15 14.689 4.808 3.810 1.00 15.44 H new ATOM 230 N GLY A 16 17.835 4.941 4.156 1.00 2.24 N ATOM 231 CA GLY A 16 18.662 4.387 5.213 1.00 72.25 C ATOM 232 C GLY A 16 19.312 5.460 6.064 1.00 71.55 C ATOM 233 O GLY A 16 19.351 5.349 7.289 1.00 65.25 O ATOM 0 H GLY A 16 18.047 4.596 3.220 1.00 2.24 H new ATOM 0 HA2 GLY A 16 18.052 3.744 5.848 1.00 72.25 H new ATOM 0 HA3 GLY A 16 19.436 3.758 4.773 1.00 72.25 H new ATOM 237 N GLN A 17 19.824 6.499 5.413 1.00 41.20 N ATOM 238 CA GLN A 17 20.478 7.595 6.119 1.00 72.21 C ATOM 239 C GLN A 17 19.476 8.369 6.969 1.00 2.04 C ATOM 240 O GLN A 17 19.665 8.533 8.175 1.00 21.31 O ATOM 241 CB GLN A 17 21.156 8.538 5.124 1.00 64.22 C ATOM 242 CG GLN A 17 22.339 7.912 4.402 1.00 2.33 C ATOM 243 CD GLN A 17 23.048 8.891 3.486 1.00 31.54 C ATOM 244 OE1 GLN A 17 23.101 10.089 3.762 1.00 44.51 O ATOM 245 NE2 GLN A 17 23.597 8.383 2.389 1.00 2.02 N ATOM 0 H GLN A 17 19.799 6.605 4.399 1.00 41.20 H new ATOM 0 HA GLN A 17 21.234 7.169 6.778 1.00 72.21 H new ATOM 0 HB2 GLN A 17 20.422 8.864 4.387 1.00 64.22 H new ATOM 0 HB3 GLN A 17 21.494 9.429 5.653 1.00 64.22 H new ATOM 0 HG2 GLN A 17 23.047 7.530 5.137 1.00 2.33 H new ATOM 0 HG3 GLN A 17 21.994 7.059 3.818 1.00 2.33 H new ATOM 0 HE21 GLN A 17 23.528 7.383 2.201 1.00 2.02 H new ATOM 0 HE22 GLN A 17 24.087 8.993 1.735 1.00 2.02 H new ATOM 254 N CYS A 18 18.410 8.844 6.334 1.00 44.13 N ATOM 255 CA CYS A 18 17.378 9.602 7.031 1.00 45.22 C ATOM 256 C CYS A 18 16.796 8.793 8.186 1.00 4.25 C ATOM 257 O CYS A 18 16.391 9.351 9.206 1.00 4.43 O ATOM 258 CB CYS A 18 16.265 10.000 6.060 1.00 33.41 C ATOM 259 SG CYS A 18 16.504 11.628 5.280 1.00 44.11 S ATOM 0 H CYS A 18 18.238 8.717 5.337 1.00 44.13 H new ATOM 0 HA CYS A 18 17.836 10.504 7.437 1.00 45.22 H new ATOM 0 HB2 CYS A 18 16.191 9.243 5.279 1.00 33.41 H new ATOM 0 HB3 CYS A 18 15.315 10.001 6.594 1.00 33.41 H new ATOM 264 N ARG A 19 16.759 7.475 8.019 1.00 55.41 N ATOM 265 CA ARG A 19 16.226 6.590 9.047 1.00 74.51 C ATOM 266 C ARG A 19 16.987 6.759 10.358 1.00 21.53 C ATOM 267 O ARG A 19 16.403 6.694 11.440 1.00 74.41 O ATOM 268 CB ARG A 19 16.301 5.133 8.585 1.00 45.23 C ATOM 269 CG ARG A 19 15.942 4.131 9.669 1.00 22.40 C ATOM 270 CD ARG A 19 16.094 2.700 9.177 1.00 23.32 C ATOM 271 NE ARG A 19 16.580 1.809 10.227 1.00 31.44 N ATOM 272 CZ ARG A 19 15.824 1.372 11.229 1.00 51.33 C ATOM 273 NH1 ARG A 19 14.554 1.743 11.315 1.00 73.41 N ATOM 274 NH2 ARG A 19 16.338 0.563 12.146 1.00 0.22 N ATOM 0 H ARG A 19 17.092 6.997 7.182 1.00 55.41 H new ATOM 0 HA ARG A 19 15.183 6.857 9.216 1.00 74.51 H new ATOM 0 HB2 ARG A 19 15.630 4.995 7.737 1.00 45.23 H new ATOM 0 HB3 ARG A 19 17.310 4.925 8.230 1.00 45.23 H new ATOM 0 HG2 ARG A 19 16.582 4.288 10.538 1.00 22.40 H new ATOM 0 HG3 ARG A 19 14.915 4.298 9.995 1.00 22.40 H new ATOM 0 HD2 ARG A 19 15.133 2.339 8.811 1.00 23.32 H new ATOM 0 HD3 ARG A 19 16.785 2.678 8.334 1.00 23.32 H new ATOM 0 HE ARG A 19 17.553 1.505 10.189 1.00 31.44 H new ATOM 0 HH11 ARG A 19 14.156 2.365 10.611 1.00 73.41 H new ATOM 0 HH12 ARG A 19 13.975 1.407 12.085 1.00 73.41 H new ATOM 0 HH21 ARG A 19 17.315 0.276 12.083 1.00 0.22 H new ATOM 0 HH22 ARG A 19 15.757 0.228 12.914 1.00 0.22 H new ATOM 288 N ASP A 20 18.294 6.975 10.254 1.00 34.20 N ATOM 289 CA ASP A 20 19.135 7.154 11.431 1.00 24.33 C ATOM 290 C ASP A 20 19.058 8.589 11.942 1.00 41.24 C ATOM 291 O ASP A 20 18.751 8.829 13.109 1.00 34.15 O ATOM 292 CB ASP A 20 20.586 6.792 11.107 1.00 33.23 C ATOM 293 CG ASP A 20 21.405 6.514 12.352 1.00 21.02 C ATOM 294 OD1 ASP A 20 20.824 6.042 13.351 1.00 32.14 O ATOM 295 OD2 ASP A 20 22.627 6.769 12.328 1.00 45.43 O ATOM 0 H ASP A 20 18.794 7.030 9.366 1.00 34.20 H new ATOM 0 HA ASP A 20 18.768 6.489 12.213 1.00 24.33 H new ATOM 0 HB2 ASP A 20 20.603 5.914 10.461 1.00 33.23 H new ATOM 0 HB3 ASP A 20 21.045 7.608 10.548 1.00 33.23 H new ATOM 300 N LYS A 21 19.340 9.541 11.059 1.00 3.50 N ATOM 301 CA LYS A 21 19.303 10.954 11.419 1.00 51.05 C ATOM 302 C LYS A 21 17.949 11.329 12.013 1.00 61.40 C ATOM 303 O LYS A 21 17.868 11.810 13.143 1.00 52.41 O ATOM 304 CB LYS A 21 19.591 11.822 10.191 1.00 35.41 C ATOM 305 CG LYS A 21 21.071 11.975 9.888 1.00 71.21 C ATOM 306 CD LYS A 21 21.715 13.028 10.773 1.00 25.15 C ATOM 307 CE LYS A 21 23.129 13.352 10.316 1.00 64.42 C ATOM 308 NZ LYS A 21 23.737 14.446 11.123 1.00 71.22 N ATOM 0 H LYS A 21 19.597 9.360 10.089 1.00 3.50 H new ATOM 0 HA LYS A 21 20.072 11.132 12.171 1.00 51.05 H new ATOM 0 HB2 LYS A 21 19.094 11.386 9.324 1.00 35.41 H new ATOM 0 HB3 LYS A 21 19.156 12.810 10.345 1.00 35.41 H new ATOM 0 HG2 LYS A 21 21.574 11.019 10.034 1.00 71.21 H new ATOM 0 HG3 LYS A 21 21.203 12.248 8.841 1.00 71.21 H new ATOM 0 HD2 LYS A 21 21.111 13.935 10.760 1.00 25.15 H new ATOM 0 HD3 LYS A 21 21.737 12.674 11.804 1.00 25.15 H new ATOM 0 HE2 LYS A 21 23.748 12.458 10.391 1.00 64.42 H new ATOM 0 HE3 LYS A 21 23.113 13.642 9.265 1.00 64.42 H new ATOM 0 HZ1 LYS A 21 24.700 14.636 10.780 1.00 71.22 H new ATOM 0 HZ2 LYS A 21 23.160 15.307 11.031 1.00 71.22 H new ATOM 0 HZ3 LYS A 21 23.776 14.160 12.122 1.00 71.22 H new ATOM 322 N VAL A 22 16.888 11.103 11.245 1.00 33.32 N ATOM 323 CA VAL A 22 15.537 11.414 11.697 1.00 11.02 C ATOM 324 C VAL A 22 15.219 10.704 13.008 1.00 10.45 C ATOM 325 O VAL A 22 14.365 11.148 13.777 1.00 42.14 O ATOM 326 CB VAL A 22 14.487 11.016 10.643 1.00 13.21 C ATOM 327 CG1 VAL A 22 13.083 11.312 11.150 1.00 62.54 C ATOM 328 CG2 VAL A 22 14.751 11.737 9.330 1.00 61.02 C ATOM 0 H VAL A 22 16.938 10.706 10.307 1.00 33.32 H new ATOM 0 HA VAL A 22 15.495 12.492 11.852 1.00 11.02 H new ATOM 0 HB VAL A 22 14.565 9.944 10.464 1.00 13.21 H new ATOM 0 HG11 VAL A 22 12.354 11.024 10.392 1.00 62.54 H new ATOM 0 HG12 VAL A 22 12.899 10.746 12.063 1.00 62.54 H new ATOM 0 HG13 VAL A 22 12.989 12.378 11.358 1.00 62.54 H new ATOM 0 HG21 VAL A 22 14.000 11.444 8.597 1.00 61.02 H new ATOM 0 HG22 VAL A 22 14.701 12.814 9.490 1.00 61.02 H new ATOM 0 HG23 VAL A 22 15.741 11.470 8.961 1.00 61.02 H new ATOM 338 N LYS A 23 15.912 9.599 13.260 1.00 71.24 N ATOM 339 CA LYS A 23 15.706 8.827 14.479 1.00 20.31 C ATOM 340 C LYS A 23 14.230 8.494 14.670 1.00 54.11 C ATOM 341 O LYS A 23 13.649 8.776 15.719 1.00 51.23 O ATOM 342 CB LYS A 23 16.226 9.602 15.692 1.00 71.21 C ATOM 343 CG LYS A 23 17.740 9.590 15.818 1.00 15.11 C ATOM 344 CD LYS A 23 18.182 9.843 17.250 1.00 52.45 C ATOM 345 CE LYS A 23 19.686 9.682 17.405 1.00 62.30 C ATOM 346 NZ LYS A 23 20.104 8.255 17.309 1.00 15.42 N ATOM 0 H LYS A 23 16.622 9.218 12.635 1.00 71.24 H new ATOM 0 HA LYS A 23 16.261 7.894 14.386 1.00 20.31 H new ATOM 0 HB2 LYS A 23 15.883 10.635 15.627 1.00 71.21 H new ATOM 0 HB3 LYS A 23 15.791 9.178 16.597 1.00 71.21 H new ATOM 0 HG2 LYS A 23 18.126 8.628 15.481 1.00 15.11 H new ATOM 0 HG3 LYS A 23 18.167 10.351 15.165 1.00 15.11 H new ATOM 0 HD2 LYS A 23 17.890 10.849 17.550 1.00 52.45 H new ATOM 0 HD3 LYS A 23 17.670 9.150 17.918 1.00 52.45 H new ATOM 0 HE2 LYS A 23 20.195 10.262 16.635 1.00 62.30 H new ATOM 0 HE3 LYS A 23 19.997 10.088 18.368 1.00 62.30 H new ATOM 0 HZ1 LYS A 23 21.102 8.166 17.586 1.00 15.42 H new ATOM 0 HZ2 LYS A 23 19.516 7.678 17.943 1.00 15.42 H new ATOM 0 HZ3 LYS A 23 19.986 7.924 16.330 1.00 15.42 H new ATOM 360 N THR A 24 13.627 7.891 13.650 1.00 53.33 N ATOM 361 CA THR A 24 12.218 7.520 13.705 1.00 5.03 C ATOM 362 C THR A 24 12.001 6.108 13.174 1.00 32.23 C ATOM 363 O THR A 24 12.238 5.833 11.998 1.00 44.31 O ATOM 364 CB THR A 24 11.347 8.500 12.898 1.00 52.04 C ATOM 365 OG1 THR A 24 11.475 9.823 13.430 1.00 11.02 O ATOM 366 CG2 THR A 24 9.886 8.075 12.927 1.00 43.45 C ATOM 0 H THR A 24 14.093 7.649 12.775 1.00 53.33 H new ATOM 0 HA THR A 24 11.921 7.561 14.753 1.00 5.03 H new ATOM 0 HB THR A 24 11.692 8.491 11.864 1.00 52.04 H new ATOM 0 HG1 THR A 24 11.037 10.461 12.829 1.00 11.02 H new ATOM 0 HG21 THR A 24 9.290 8.782 12.350 1.00 43.45 H new ATOM 0 HG22 THR A 24 9.788 7.080 12.494 1.00 43.45 H new ATOM 0 HG23 THR A 24 9.532 8.058 13.958 1.00 43.45 H new ATOM 374 N ASP A 25 11.547 5.216 14.048 1.00 63.20 N ATOM 375 CA ASP A 25 11.296 3.831 13.666 1.00 13.00 C ATOM 376 C ASP A 25 10.186 3.748 12.623 1.00 53.22 C ATOM 377 O ASP A 25 9.155 4.408 12.745 1.00 52.43 O ATOM 378 CB ASP A 25 10.921 3.001 14.895 1.00 72.23 C ATOM 379 CG ASP A 25 11.491 1.597 14.841 1.00 73.04 C ATOM 380 OD1 ASP A 25 10.902 0.744 14.144 1.00 71.41 O ATOM 381 OD2 ASP A 25 12.526 1.352 15.494 1.00 31.22 O ATOM 0 H ASP A 25 11.345 5.427 15.025 1.00 63.20 H new ATOM 0 HA ASP A 25 12.210 3.428 13.230 1.00 13.00 H new ATOM 0 HB2 ASP A 25 11.283 3.503 15.793 1.00 72.23 H new ATOM 0 HB3 ASP A 25 9.835 2.946 14.976 1.00 72.23 H new ATOM 386 N GLY A 26 10.405 2.933 11.596 1.00 61.42 N ATOM 387 CA GLY A 26 9.415 2.780 10.546 1.00 64.55 C ATOM 388 C GLY A 26 9.550 3.833 9.464 1.00 65.44 C ATOM 389 O GLY A 26 8.886 3.759 8.430 1.00 40.13 O ATOM 0 H GLY A 26 11.250 2.376 11.472 1.00 61.42 H new ATOM 0 HA2 GLY A 26 9.513 1.790 10.100 1.00 64.55 H new ATOM 0 HA3 GLY A 26 8.417 2.836 10.981 1.00 64.55 H new ATOM 393 N TYR A 27 10.411 4.816 9.702 1.00 62.13 N ATOM 394 CA TYR A 27 10.628 5.891 8.741 1.00 1.11 C ATOM 395 C TYR A 27 11.133 5.340 7.411 1.00 31.11 C ATOM 396 O TYR A 27 10.611 5.677 6.348 1.00 63.41 O ATOM 397 CB TYR A 27 11.628 6.906 9.297 1.00 13.54 C ATOM 398 CG TYR A 27 11.711 8.180 8.487 1.00 2.43 C ATOM 399 CD1 TYR A 27 10.843 9.238 8.728 1.00 10.13 C ATOM 400 CD2 TYR A 27 12.657 8.326 7.480 1.00 3.04 C ATOM 401 CE1 TYR A 27 10.915 10.404 7.990 1.00 30.22 C ATOM 402 CE2 TYR A 27 12.738 9.488 6.738 1.00 14.54 C ATOM 403 CZ TYR A 27 11.864 10.524 6.997 1.00 42.32 C ATOM 404 OH TYR A 27 11.940 11.683 6.259 1.00 50.31 O ATOM 0 H TYR A 27 10.970 4.891 10.552 1.00 62.13 H new ATOM 0 HA TYR A 27 9.673 6.388 8.569 1.00 1.11 H new ATOM 0 HB2 TYR A 27 11.350 7.154 10.321 1.00 13.54 H new ATOM 0 HB3 TYR A 27 12.615 6.446 9.337 1.00 13.54 H new ATOM 0 HD1 TYR A 27 10.099 9.147 9.506 1.00 10.13 H new ATOM 0 HD2 TYR A 27 13.341 7.516 7.274 1.00 3.04 H new ATOM 0 HE1 TYR A 27 10.232 11.216 8.190 1.00 30.22 H new ATOM 0 HE2 TYR A 27 13.481 9.585 5.960 1.00 14.54 H new ATOM 0 HH TYR A 27 12.759 12.168 6.494 1.00 50.31 H new ATOM 414 N PHE A 28 12.152 4.489 7.479 1.00 12.42 N ATOM 415 CA PHE A 28 12.729 3.890 6.281 1.00 10.45 C ATOM 416 C PHE A 28 11.650 3.224 5.433 1.00 61.21 C ATOM 417 O PHE A 28 11.611 3.393 4.214 1.00 52.20 O ATOM 418 CB PHE A 28 13.799 2.866 6.663 1.00 22.41 C ATOM 419 CG PHE A 28 14.307 2.067 5.497 1.00 62.20 C ATOM 420 CD1 PHE A 28 15.386 2.514 4.751 1.00 54.20 C ATOM 421 CD2 PHE A 28 13.706 0.869 5.146 1.00 32.24 C ATOM 422 CE1 PHE A 28 15.856 1.781 3.677 1.00 11.45 C ATOM 423 CE2 PHE A 28 14.172 0.132 4.074 1.00 32.54 C ATOM 424 CZ PHE A 28 15.247 0.589 3.338 1.00 23.02 C ATOM 0 H PHE A 28 12.595 4.199 8.351 1.00 12.42 H new ATOM 0 HA PHE A 28 13.189 4.684 5.693 1.00 10.45 H new ATOM 0 HB2 PHE A 28 14.636 3.384 7.130 1.00 22.41 H new ATOM 0 HB3 PHE A 28 13.389 2.185 7.409 1.00 22.41 H new ATOM 0 HD1 PHE A 28 15.865 3.446 5.012 1.00 54.20 H new ATOM 0 HD2 PHE A 28 12.864 0.507 5.717 1.00 32.24 H new ATOM 0 HE1 PHE A 28 16.698 2.140 3.104 1.00 11.45 H new ATOM 0 HE2 PHE A 28 13.695 -0.801 3.812 1.00 32.54 H new ATOM 0 HZ PHE A 28 15.611 0.015 2.499 1.00 23.02 H new ATOM 434 N TYR A 29 10.777 2.465 6.086 1.00 1.10 N ATOM 435 CA TYR A 29 9.699 1.770 5.392 1.00 3.04 C ATOM 436 C TYR A 29 8.595 2.742 4.988 1.00 3.42 C ATOM 437 O TYR A 29 7.848 2.491 4.044 1.00 53.02 O ATOM 438 CB TYR A 29 9.122 0.666 6.280 1.00 61.13 C ATOM 439 CG TYR A 29 8.455 -0.448 5.504 1.00 1.42 C ATOM 440 CD1 TYR A 29 7.132 -0.339 5.093 1.00 24.32 C ATOM 441 CD2 TYR A 29 9.148 -1.608 5.181 1.00 5.24 C ATOM 442 CE1 TYR A 29 6.519 -1.355 4.385 1.00 0.52 C ATOM 443 CE2 TYR A 29 8.544 -2.628 4.472 1.00 14.54 C ATOM 444 CZ TYR A 29 7.229 -2.496 4.077 1.00 73.40 C ATOM 445 OH TYR A 29 6.622 -3.509 3.371 1.00 74.44 O ATOM 0 H TYR A 29 10.795 2.315 7.095 1.00 1.10 H new ATOM 0 HA TYR A 29 10.112 1.322 4.488 1.00 3.04 H new ATOM 0 HB2 TYR A 29 9.922 0.245 6.888 1.00 61.13 H new ATOM 0 HB3 TYR A 29 8.397 1.104 6.966 1.00 61.13 H new ATOM 0 HD1 TYR A 29 6.574 0.554 5.331 1.00 24.32 H new ATOM 0 HD2 TYR A 29 10.177 -1.714 5.490 1.00 5.24 H new ATOM 0 HE1 TYR A 29 5.489 -1.256 4.075 1.00 0.52 H new ATOM 0 HE2 TYR A 29 9.098 -3.523 4.229 1.00 14.54 H new ATOM 0 HH TYR A 29 7.259 -4.241 3.236 1.00 74.44 H new ATOM 455 N GLU A 30 8.501 3.854 5.711 1.00 10.11 N ATOM 456 CA GLU A 30 7.489 4.865 5.428 1.00 34.33 C ATOM 457 C GLU A 30 7.833 5.639 4.159 1.00 14.23 C ATOM 458 O GLU A 30 6.983 5.838 3.290 1.00 2.33 O ATOM 459 CB GLU A 30 7.356 5.830 6.608 1.00 3.11 C ATOM 460 CG GLU A 30 6.194 6.799 6.474 1.00 12.21 C ATOM 461 CD GLU A 30 4.887 6.216 6.975 1.00 21.34 C ATOM 462 OE1 GLU A 30 4.781 5.955 8.192 1.00 52.41 O ATOM 463 OE2 GLU A 30 3.970 6.020 6.150 1.00 23.21 O ATOM 0 H GLU A 30 9.113 4.077 6.496 1.00 10.11 H new ATOM 0 HA GLU A 30 6.537 4.357 5.275 1.00 34.33 H new ATOM 0 HB2 GLU A 30 7.234 5.254 7.525 1.00 3.11 H new ATOM 0 HB3 GLU A 30 8.281 6.397 6.709 1.00 3.11 H new ATOM 0 HG2 GLU A 30 6.419 7.709 7.031 1.00 12.21 H new ATOM 0 HG3 GLU A 30 6.083 7.085 5.428 1.00 12.21 H new ATOM 470 N CYS A 31 9.084 6.075 4.060 1.00 61.41 N ATOM 471 CA CYS A 31 9.542 6.828 2.899 1.00 2.31 C ATOM 472 C CYS A 31 9.706 5.915 1.688 1.00 61.13 C ATOM 473 O CYS A 31 9.579 6.353 0.544 1.00 44.30 O ATOM 474 CB CYS A 31 10.868 7.526 3.209 1.00 61.03 C ATOM 475 SG CYS A 31 12.199 6.396 3.728 1.00 45.12 S ATOM 0 H CYS A 31 9.799 5.920 4.770 1.00 61.41 H new ATOM 0 HA CYS A 31 8.789 7.580 2.665 1.00 2.31 H new ATOM 0 HB2 CYS A 31 11.194 8.072 2.324 1.00 61.03 H new ATOM 0 HB3 CYS A 31 10.704 8.262 3.996 1.00 61.03 H new ATOM 480 N CYS A 32 9.989 4.643 1.947 1.00 75.41 N ATOM 481 CA CYS A 32 10.170 3.666 0.880 1.00 42.34 C ATOM 482 C CYS A 32 8.830 3.286 0.257 1.00 62.24 C ATOM 483 O CYS A 32 8.767 2.858 -0.897 1.00 4.14 O ATOM 484 CB CYS A 32 10.869 2.416 1.417 1.00 34.34 C ATOM 485 SG CYS A 32 12.687 2.530 1.438 1.00 15.33 S ATOM 0 H CYS A 32 10.098 4.264 2.888 1.00 75.41 H new ATOM 0 HA CYS A 32 10.793 4.119 0.109 1.00 42.34 H new ATOM 0 HB2 CYS A 32 10.516 2.223 2.430 1.00 34.34 H new ATOM 0 HB3 CYS A 32 10.577 1.560 0.809 1.00 34.34 H new ATOM 490 N THR A 33 7.759 3.445 1.028 1.00 71.53 N ATOM 491 CA THR A 33 6.420 3.117 0.553 1.00 3.41 C ATOM 492 C THR A 33 5.655 4.375 0.156 1.00 63.43 C ATOM 493 O THR A 33 4.727 4.319 -0.651 1.00 44.02 O ATOM 494 CB THR A 33 5.615 2.357 1.623 1.00 30.15 C ATOM 495 OG1 THR A 33 5.616 3.093 2.852 1.00 61.30 O ATOM 496 CG2 THR A 33 6.198 0.971 1.856 1.00 54.00 C ATOM 0 H THR A 33 7.793 3.799 1.984 1.00 71.53 H new ATOM 0 HA THR A 33 6.542 2.477 -0.321 1.00 3.41 H new ATOM 0 HB THR A 33 4.591 2.248 1.266 1.00 30.15 H new ATOM 0 HG1 THR A 33 6.335 2.763 3.430 1.00 61.30 H new ATOM 0 HG21 THR A 33 5.613 0.453 2.616 1.00 54.00 H new ATOM 0 HG22 THR A 33 6.169 0.403 0.926 1.00 54.00 H new ATOM 0 HG23 THR A 33 7.230 1.063 2.193 1.00 54.00 H new ATOM 504 N SER A 34 6.051 5.508 0.727 1.00 72.22 N ATOM 505 CA SER A 34 5.400 6.779 0.434 1.00 13.21 C ATOM 506 C SER A 34 6.396 7.779 -0.145 1.00 51.12 C ATOM 507 O SER A 34 7.367 8.156 0.511 1.00 14.34 O ATOM 508 CB SER A 34 4.762 7.353 1.701 1.00 53.24 C ATOM 509 OG SER A 34 3.663 8.190 1.384 1.00 73.11 O ATOM 0 H SER A 34 6.819 5.572 1.395 1.00 72.22 H new ATOM 0 HA SER A 34 4.621 6.598 -0.307 1.00 13.21 H new ATOM 0 HB2 SER A 34 4.429 6.539 2.345 1.00 53.24 H new ATOM 0 HB3 SER A 34 5.505 7.920 2.262 1.00 53.24 H new ATOM 0 HG SER A 34 3.272 8.543 2.210 1.00 73.11 H new ATOM 515 N ASP A 35 6.148 8.204 -1.379 1.00 70.02 N ATOM 516 CA ASP A 35 7.022 9.161 -2.048 1.00 74.13 C ATOM 517 C ASP A 35 6.980 10.516 -1.349 1.00 53.11 C ATOM 518 O ASP A 35 7.994 11.206 -1.250 1.00 42.21 O ATOM 519 CB ASP A 35 6.615 9.317 -3.514 1.00 71.34 C ATOM 520 CG ASP A 35 5.269 9.996 -3.673 1.00 32.02 C ATOM 521 OD1 ASP A 35 4.277 9.483 -3.115 1.00 75.21 O ATOM 522 OD2 ASP A 35 5.207 11.040 -4.355 1.00 44.41 O ATOM 0 H ASP A 35 5.349 7.901 -1.936 1.00 70.02 H new ATOM 0 HA ASP A 35 8.042 8.779 -2.001 1.00 74.13 H new ATOM 0 HB2 ASP A 35 7.375 9.896 -4.039 1.00 71.34 H new ATOM 0 HB3 ASP A 35 6.581 8.335 -3.985 1.00 71.34 H new ATOM 527 N SER A 36 5.799 10.891 -0.867 1.00 3.32 N ATOM 528 CA SER A 36 5.624 12.166 -0.181 1.00 51.32 C ATOM 529 C SER A 36 6.587 12.287 0.996 1.00 44.35 C ATOM 530 O SER A 36 7.306 13.279 1.126 1.00 22.21 O ATOM 531 CB SER A 36 4.182 12.312 0.309 1.00 71.23 C ATOM 532 OG SER A 36 3.282 11.621 -0.541 1.00 44.31 O ATOM 0 H SER A 36 4.950 10.330 -0.939 1.00 3.32 H new ATOM 0 HA SER A 36 5.842 12.964 -0.890 1.00 51.32 H new ATOM 0 HB2 SER A 36 4.099 11.924 1.324 1.00 71.23 H new ATOM 0 HB3 SER A 36 3.913 13.368 0.348 1.00 71.23 H new ATOM 0 HG SER A 36 2.367 11.728 -0.205 1.00 44.31 H new ATOM 538 N THR A 37 6.597 11.270 1.852 1.00 50.24 N ATOM 539 CA THR A 37 7.470 11.262 3.018 1.00 21.55 C ATOM 540 C THR A 37 8.926 11.465 2.617 1.00 44.40 C ATOM 541 O THR A 37 9.736 11.953 3.406 1.00 51.31 O ATOM 542 CB THR A 37 7.346 9.942 3.803 1.00 13.04 C ATOM 543 OG1 THR A 37 5.992 9.751 4.228 1.00 33.43 O ATOM 544 CG2 THR A 37 8.267 9.944 5.014 1.00 70.40 C ATOM 0 H THR A 37 6.010 10.441 1.759 1.00 50.24 H new ATOM 0 HA THR A 37 7.153 12.088 3.655 1.00 21.55 H new ATOM 0 HB THR A 37 7.639 9.124 3.145 1.00 13.04 H new ATOM 0 HG1 THR A 37 5.981 9.240 5.064 1.00 33.43 H new ATOM 0 HG21 THR A 37 8.162 9.002 5.552 1.00 70.40 H new ATOM 0 HG22 THR A 37 9.300 10.061 4.686 1.00 70.40 H new ATOM 0 HG23 THR A 37 8.000 10.770 5.673 1.00 70.40 H new ATOM 552 N PHE A 38 9.254 11.089 1.385 1.00 11.32 N ATOM 553 CA PHE A 38 10.614 11.231 0.879 1.00 61.12 C ATOM 554 C PHE A 38 10.966 12.701 0.667 1.00 34.44 C ATOM 555 O PHE A 38 12.119 13.103 0.818 1.00 3.20 O ATOM 556 CB PHE A 38 10.775 10.462 -0.435 1.00 14.45 C ATOM 557 CG PHE A 38 12.205 10.167 -0.785 1.00 71.22 C ATOM 558 CD1 PHE A 38 12.951 9.285 -0.020 1.00 64.15 C ATOM 559 CD2 PHE A 38 12.803 10.770 -1.880 1.00 14.43 C ATOM 560 CE1 PHE A 38 14.268 9.012 -0.341 1.00 32.24 C ATOM 561 CE2 PHE A 38 14.119 10.501 -2.205 1.00 32.10 C ATOM 562 CZ PHE A 38 14.852 9.620 -1.435 1.00 31.41 C ATOM 0 H PHE A 38 8.596 10.684 0.719 1.00 11.32 H new ATOM 0 HA PHE A 38 11.296 10.816 1.621 1.00 61.12 H new ATOM 0 HB2 PHE A 38 10.225 9.523 -0.367 1.00 14.45 H new ATOM 0 HB3 PHE A 38 10.323 11.039 -1.242 1.00 14.45 H new ATOM 0 HD1 PHE A 38 12.499 8.806 0.836 1.00 64.15 H new ATOM 0 HD2 PHE A 38 12.234 11.459 -2.487 1.00 14.43 H new ATOM 0 HE1 PHE A 38 14.840 8.324 0.264 1.00 32.24 H new ATOM 0 HE2 PHE A 38 14.573 10.979 -3.060 1.00 32.10 H new ATOM 0 HZ PHE A 38 15.880 9.407 -1.688 1.00 31.41 H new ATOM 572 N LYS A 39 9.962 13.498 0.317 1.00 43.03 N ATOM 573 CA LYS A 39 10.162 14.924 0.085 1.00 65.54 C ATOM 574 C LYS A 39 10.878 15.572 1.266 1.00 72.15 C ATOM 575 O LYS A 39 11.908 16.225 1.098 1.00 23.44 O ATOM 576 CB LYS A 39 8.819 15.616 -0.154 1.00 72.01 C ATOM 577 CG LYS A 39 8.150 15.214 -1.457 1.00 45.15 C ATOM 578 CD LYS A 39 7.140 16.255 -1.910 1.00 63.13 C ATOM 579 CE LYS A 39 5.822 16.114 -1.165 1.00 21.34 C ATOM 580 NZ LYS A 39 5.108 17.415 -1.049 1.00 2.44 N ATOM 0 H LYS A 39 9.001 13.181 0.188 1.00 43.03 H new ATOM 0 HA LYS A 39 10.785 15.039 -0.802 1.00 65.54 H new ATOM 0 HB2 LYS A 39 8.149 15.386 0.674 1.00 72.01 H new ATOM 0 HB3 LYS A 39 8.971 16.695 -0.151 1.00 72.01 H new ATOM 0 HG2 LYS A 39 8.907 15.080 -2.230 1.00 45.15 H new ATOM 0 HG3 LYS A 39 7.651 14.253 -1.330 1.00 45.15 H new ATOM 0 HD2 LYS A 39 7.547 17.253 -1.747 1.00 63.13 H new ATOM 0 HD3 LYS A 39 6.966 16.153 -2.981 1.00 63.13 H new ATOM 0 HE2 LYS A 39 5.187 15.396 -1.684 1.00 21.34 H new ATOM 0 HE3 LYS A 39 6.009 15.712 -0.169 1.00 21.34 H new ATOM 0 HZ1 LYS A 39 4.215 17.276 -0.535 1.00 2.44 H new ATOM 0 HZ2 LYS A 39 5.703 18.093 -0.532 1.00 2.44 H new ATOM 0 HZ3 LYS A 39 4.906 17.786 -1.999 1.00 2.44 H new ATOM 594 N LYS A 40 10.326 15.387 2.460 1.00 73.22 N ATOM 595 CA LYS A 40 10.912 15.951 3.670 1.00 72.11 C ATOM 596 C LYS A 40 12.365 15.513 3.826 1.00 52.53 C ATOM 597 O LYS A 40 13.251 16.338 4.054 1.00 32.51 O ATOM 598 CB LYS A 40 10.105 15.524 4.899 1.00 42.54 C ATOM 599 CG LYS A 40 9.001 16.499 5.270 1.00 41.34 C ATOM 600 CD LYS A 40 8.013 16.683 4.130 1.00 43.23 C ATOM 601 CE LYS A 40 8.380 17.878 3.262 1.00 73.50 C ATOM 602 NZ LYS A 40 7.177 18.513 2.657 1.00 53.13 N ATOM 0 H LYS A 40 9.473 14.850 2.616 1.00 73.22 H new ATOM 0 HA LYS A 40 10.885 17.037 3.584 1.00 72.11 H new ATOM 0 HB2 LYS A 40 9.665 14.544 4.712 1.00 42.54 H new ATOM 0 HB3 LYS A 40 10.781 15.414 5.747 1.00 42.54 H new ATOM 0 HG2 LYS A 40 8.475 16.136 6.153 1.00 41.34 H new ATOM 0 HG3 LYS A 40 9.438 17.462 5.533 1.00 41.34 H new ATOM 0 HD2 LYS A 40 7.989 15.781 3.518 1.00 43.23 H new ATOM 0 HD3 LYS A 40 7.010 16.820 4.535 1.00 43.23 H new ATOM 0 HE2 LYS A 40 8.915 18.613 3.863 1.00 73.50 H new ATOM 0 HE3 LYS A 40 9.058 17.558 2.471 1.00 73.50 H new ATOM 0 HZ1 LYS A 40 7.468 19.323 2.073 1.00 53.13 H new ATOM 0 HZ2 LYS A 40 6.680 17.819 2.063 1.00 53.13 H new ATOM 0 HZ3 LYS A 40 6.541 18.841 3.412 1.00 53.13 H new ATOM 616 N CYS A 41 12.603 14.212 3.699 1.00 0.33 N ATOM 617 CA CYS A 41 13.948 13.665 3.825 1.00 64.01 C ATOM 618 C CYS A 41 14.889 14.294 2.802 1.00 43.34 C ATOM 619 O CYS A 41 16.019 14.658 3.125 1.00 5.33 O ATOM 620 CB CYS A 41 13.923 12.146 3.644 1.00 75.03 C ATOM 621 SG CYS A 41 15.573 11.380 3.552 1.00 32.11 S ATOM 0 H CYS A 41 11.881 13.517 3.509 1.00 0.33 H new ATOM 0 HA CYS A 41 14.316 13.899 4.824 1.00 64.01 H new ATOM 0 HB2 CYS A 41 13.374 11.701 4.474 1.00 75.03 H new ATOM 0 HB3 CYS A 41 13.373 11.908 2.734 1.00 75.03 H new ATOM 626 N GLN A 42 14.414 14.419 1.567 1.00 72.23 N ATOM 627 CA GLN A 42 15.213 15.004 0.496 1.00 32.44 C ATOM 628 C GLN A 42 15.766 16.363 0.911 1.00 65.12 C ATOM 629 O GLN A 42 16.881 16.730 0.537 1.00 14.44 O ATOM 630 CB GLN A 42 14.374 15.147 -0.775 1.00 10.33 C ATOM 631 CG GLN A 42 14.207 13.847 -1.544 1.00 32.44 C ATOM 632 CD GLN A 42 15.486 13.403 -2.224 1.00 64.45 C ATOM 633 OE1 GLN A 42 16.370 12.822 -1.593 1.00 72.32 O ATOM 634 NE2 GLN A 42 15.593 13.674 -3.520 1.00 31.10 N ATOM 0 H GLN A 42 13.480 14.123 1.283 1.00 72.23 H new ATOM 0 HA GLN A 42 16.051 14.337 0.295 1.00 32.44 H new ATOM 0 HB2 GLN A 42 13.389 15.531 -0.509 1.00 10.33 H new ATOM 0 HB3 GLN A 42 14.839 15.887 -1.426 1.00 10.33 H new ATOM 0 HG2 GLN A 42 13.873 13.066 -0.861 1.00 32.44 H new ATOM 0 HG3 GLN A 42 13.425 13.971 -2.294 1.00 32.44 H new ATOM 0 HE21 GLN A 42 14.836 14.157 -4.004 1.00 31.10 H new ATOM 0 HE22 GLN A 42 16.432 13.399 -4.031 1.00 31.10 H new ATOM 643 N ASP A 43 14.981 17.105 1.684 1.00 44.13 N ATOM 644 CA ASP A 43 15.393 18.424 2.150 1.00 43.13 C ATOM 645 C ASP A 43 16.501 18.311 3.192 1.00 21.43 C ATOM 646 O ASP A 43 17.453 19.093 3.191 1.00 75.04 O ATOM 647 CB ASP A 43 14.199 19.177 2.737 1.00 54.33 C ATOM 648 CG ASP A 43 14.598 20.500 3.362 1.00 70.45 C ATOM 649 OD1 ASP A 43 14.819 21.470 2.607 1.00 65.11 O ATOM 650 OD2 ASP A 43 14.688 20.564 4.605 1.00 2.42 O ATOM 0 H ASP A 43 14.056 16.816 2.001 1.00 44.13 H new ATOM 0 HA ASP A 43 15.778 18.980 1.295 1.00 43.13 H new ATOM 0 HB2 ASP A 43 13.465 19.356 1.952 1.00 54.33 H new ATOM 0 HB3 ASP A 43 13.715 18.554 3.490 1.00 54.33 H new ATOM 655 N LEU A 44 16.371 17.333 4.082 1.00 31.12 N ATOM 656 CA LEU A 44 17.360 17.117 5.132 1.00 5.21 C ATOM 657 C LEU A 44 18.742 16.867 4.535 1.00 33.14 C ATOM 658 O LEU A 44 19.718 17.520 4.907 1.00 70.30 O ATOM 659 CB LEU A 44 16.950 15.935 6.012 1.00 63.45 C ATOM 660 CG LEU A 44 15.594 16.054 6.707 1.00 74.13 C ATOM 661 CD1 LEU A 44 15.362 14.869 7.632 1.00 1.50 C ATOM 662 CD2 LEU A 44 15.503 17.362 7.479 1.00 42.02 C ATOM 0 H LEU A 44 15.590 16.677 4.097 1.00 31.12 H new ATOM 0 HA LEU A 44 17.406 18.018 5.744 1.00 5.21 H new ATOM 0 HB2 LEU A 44 16.943 15.035 5.397 1.00 63.45 H new ATOM 0 HB3 LEU A 44 17.716 15.793 6.775 1.00 63.45 H new ATOM 0 HG LEU A 44 14.815 16.051 5.944 1.00 74.13 H new ATOM 0 HD11 LEU A 44 14.392 14.971 8.118 1.00 1.50 H new ATOM 0 HD12 LEU A 44 15.382 13.946 7.053 1.00 1.50 H new ATOM 0 HD13 LEU A 44 16.146 14.840 8.389 1.00 1.50 H new ATOM 0 HD21 LEU A 44 14.531 17.429 7.967 1.00 42.02 H new ATOM 0 HD22 LEU A 44 16.290 17.396 8.232 1.00 42.02 H new ATOM 0 HD23 LEU A 44 15.623 18.199 6.791 1.00 42.02 H new ATOM 674 N LEU A 45 18.817 15.919 3.607 1.00 15.52 N ATOM 675 CA LEU A 45 20.078 15.584 2.956 1.00 3.03 C ATOM 676 C LEU A 45 20.576 16.746 2.102 1.00 30.50 C ATOM 677 O LEU A 45 21.777 16.890 1.871 1.00 71.13 O ATOM 678 CB LEU A 45 19.912 14.334 2.091 1.00 74.04 C ATOM 679 CG LEU A 45 19.192 13.155 2.746 1.00 72.31 C ATOM 680 CD1 LEU A 45 19.198 11.946 1.823 1.00 21.10 C ATOM 681 CD2 LEU A 45 19.836 12.812 4.081 1.00 20.02 C ATOM 0 H LEU A 45 18.019 15.369 3.289 1.00 15.52 H new ATOM 0 HA LEU A 45 20.817 15.385 3.732 1.00 3.03 H new ATOM 0 HB2 LEU A 45 19.367 14.611 1.189 1.00 74.04 H new ATOM 0 HB3 LEU A 45 20.901 14.000 1.776 1.00 74.04 H new ATOM 0 HG LEU A 45 18.156 13.442 2.928 1.00 72.31 H new ATOM 0 HD11 LEU A 45 18.681 11.117 2.306 1.00 21.10 H new ATOM 0 HD12 LEU A 45 18.690 12.197 0.892 1.00 21.10 H new ATOM 0 HD13 LEU A 45 20.227 11.657 1.609 1.00 21.10 H new ATOM 0 HD21 LEU A 45 19.311 11.971 4.533 1.00 20.02 H new ATOM 0 HD22 LEU A 45 20.881 12.545 3.923 1.00 20.02 H new ATOM 0 HD23 LEU A 45 19.779 13.675 4.745 1.00 20.02 H new ATOM 693 N HIS A 46 19.645 17.573 1.637 1.00 22.03 N ATOM 694 CA HIS A 46 19.990 18.724 0.811 1.00 53.34 C ATOM 695 C HIS A 46 20.779 19.753 1.614 1.00 3.21 C ATOM 696 O HIS A 46 21.958 19.991 1.348 1.00 52.25 O ATOM 697 CB HIS A 46 18.724 19.367 0.241 1.00 25.31 C ATOM 698 CG HIS A 46 18.991 20.326 -0.878 1.00 4.25 C ATOM 699 ND1 HIS A 46 18.848 19.990 -2.207 1.00 44.53 N ATOM 700 CD2 HIS A 46 19.393 21.619 -0.858 1.00 70.44 C ATOM 701 CE1 HIS A 46 19.152 21.034 -2.958 1.00 2.33 C ATOM 702 NE2 HIS A 46 19.486 22.036 -2.163 1.00 74.45 N ATOM 0 H HIS A 46 18.647 17.467 1.818 1.00 22.03 H new ATOM 0 HA HIS A 46 20.614 18.375 -0.012 1.00 53.34 H new ATOM 0 HB2 HIS A 46 18.057 18.582 -0.115 1.00 25.31 H new ATOM 0 HB3 HIS A 46 18.201 19.891 1.041 1.00 25.31 H new ATOM 0 HD2 HIS A 46 19.602 22.212 0.020 1.00 70.44 H new ATOM 0 HE1 HIS A 46 19.131 21.064 -4.037 1.00 2.33 H new ATOM 0 HE2 HIS A 46 19.767 22.967 -2.469 1.00 74.45 H new TER 710 HIS A 46