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 -144:sc= 1.21 USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc= 1.05 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.256 K(o=-0.26,f=-2.3) USER MOD Single : A 4 LYS NZ :NH3+ -136:sc= -0.18 (180deg=-0.927) USER MOD Single : A 7 ASN : amide:sc= -0.0291 K(o=-0.029,f=-0.86) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.13) 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 170:sc= -1.48! USER MOD Single : A 27 TYR OH : rot 110:sc= -0.729 USER MOD Single : A 29 TYR OH : rot 180:sc=-0.000795 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0077 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 X(o=0,f=-0.077) USER MOD Single : A 46 HIS : no HD1:sc= -0.022 X(o=-0.022,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.944 -2.743 0.430 1.00 52.13 N ATOM 2 CA ALA A 1 2.147 -1.920 0.408 1.00 73.12 C ATOM 3 C ALA A 1 3.148 -2.439 -0.618 1.00 62.14 C ATOM 4 O ALA A 1 3.424 -3.637 -0.679 1.00 64.34 O ATOM 5 CB ALA A 1 2.780 -1.875 1.790 1.00 3.34 C ATOM 0 H1 ALA A 1 0.280 -2.368 1.137 1.00 52.13 H new ATOM 0 H2 ALA A 1 0.496 -2.728 -0.508 1.00 52.13 H new ATOM 0 H3 ALA A 1 1.197 -3.721 0.678 1.00 52.13 H new ATOM 0 HA ALA A 1 1.861 -0.909 0.118 1.00 73.12 H new ATOM 0 HB1 ALA A 1 3.677 -1.257 1.759 1.00 3.34 H new ATOM 0 HB2 ALA A 1 2.071 -1.450 2.501 1.00 3.34 H new ATOM 0 HB3 ALA A 1 3.046 -2.885 2.102 1.00 3.34 H new ATOM 11 N ASP A 2 3.688 -1.530 -1.423 1.00 23.41 N ATOM 12 CA ASP A 2 4.660 -1.897 -2.447 1.00 11.31 C ATOM 13 C ASP A 2 6.029 -1.300 -2.135 1.00 71.21 C ATOM 14 O ASP A 2 6.215 -0.085 -2.191 1.00 34.41 O ATOM 15 CB ASP A 2 4.185 -1.425 -3.822 1.00 65.03 C ATOM 16 CG ASP A 2 3.678 0.003 -3.801 1.00 42.53 C ATOM 17 OD1 ASP A 2 2.492 0.206 -3.470 1.00 13.43 O ATOM 18 OD2 ASP A 2 4.468 0.918 -4.117 1.00 55.54 O ATOM 0 H ASP A 2 3.469 -0.534 -1.386 1.00 23.41 H new ATOM 0 HA ASP A 2 4.751 -2.983 -2.455 1.00 11.31 H new ATOM 0 HB2 ASP A 2 5.006 -1.505 -4.534 1.00 65.03 H new ATOM 0 HB3 ASP A 2 3.392 -2.084 -4.175 1.00 65.03 H new ATOM 23 N ASN A 3 6.984 -2.164 -1.806 1.00 10.21 N ATOM 24 CA ASN A 3 8.336 -1.722 -1.483 1.00 71.04 C ATOM 25 C ASN A 3 9.053 -1.212 -2.730 1.00 2.25 C ATOM 26 O ASN A 3 9.766 -1.960 -3.399 1.00 51.55 O ATOM 27 CB ASN A 3 9.133 -2.867 -0.856 1.00 31.25 C ATOM 28 CG ASN A 3 10.202 -2.372 0.099 1.00 63.11 C ATOM 29 OD1 ASN A 3 10.478 -1.174 0.173 1.00 72.51 O ATOM 30 ND2 ASN A 3 10.811 -3.294 0.835 1.00 21.52 N ATOM 0 H ASN A 3 6.847 -3.174 -1.756 1.00 10.21 H new ATOM 0 HA ASN A 3 8.263 -0.904 -0.766 1.00 71.04 H new ATOM 0 HB2 ASN A 3 8.452 -3.531 -0.323 1.00 31.25 H new ATOM 0 HB3 ASN A 3 9.599 -3.456 -1.645 1.00 31.25 H new ATOM 0 HD21 ASN A 3 11.540 -3.021 1.494 1.00 21.52 H new ATOM 0 HD22 ASN A 3 10.550 -4.276 0.741 1.00 21.52 H new ATOM 37 N LYS A 4 8.860 0.067 -3.035 1.00 23.04 N ATOM 38 CA LYS A 4 9.489 0.680 -4.199 1.00 24.35 C ATOM 39 C LYS A 4 11.010 0.618 -4.091 1.00 73.42 C ATOM 40 O LYS A 4 11.714 0.611 -5.101 1.00 52.14 O ATOM 41 CB LYS A 4 9.037 2.135 -4.342 1.00 33.41 C ATOM 42 CG LYS A 4 7.528 2.298 -4.416 1.00 64.34 C ATOM 43 CD LYS A 4 7.024 2.171 -5.844 1.00 13.20 C ATOM 44 CE LYS A 4 7.459 3.354 -6.696 1.00 31.21 C ATOM 45 NZ LYS A 4 8.576 2.995 -7.613 1.00 4.54 N ATOM 0 H LYS A 4 8.272 0.699 -2.492 1.00 23.04 H new ATOM 0 HA LYS A 4 9.181 0.122 -5.083 1.00 24.35 H new ATOM 0 HB2 LYS A 4 9.415 2.709 -3.496 1.00 33.41 H new ATOM 0 HB3 LYS A 4 9.485 2.559 -5.241 1.00 33.41 H new ATOM 0 HG2 LYS A 4 7.048 1.544 -3.791 1.00 64.34 H new ATOM 0 HG3 LYS A 4 7.246 3.271 -4.015 1.00 64.34 H new ATOM 0 HD2 LYS A 4 7.401 1.247 -6.283 1.00 13.20 H new ATOM 0 HD3 LYS A 4 5.936 2.103 -5.842 1.00 13.20 H new ATOM 0 HE2 LYS A 4 6.611 3.713 -7.279 1.00 31.21 H new ATOM 0 HE3 LYS A 4 7.770 4.174 -6.048 1.00 31.21 H new ATOM 0 HZ1 LYS A 4 9.292 3.749 -7.600 1.00 4.54 H new ATOM 0 HZ2 LYS A 4 9.008 2.102 -7.301 1.00 4.54 H new ATOM 0 HZ3 LYS A 4 8.209 2.883 -8.580 1.00 4.54 H new ATOM 59 N CYS A 5 11.510 0.570 -2.861 1.00 50.51 N ATOM 60 CA CYS A 5 12.947 0.508 -2.621 1.00 74.43 C ATOM 61 C CYS A 5 13.559 -0.712 -3.303 1.00 60.43 C ATOM 62 O CYS A 5 14.754 -0.738 -3.594 1.00 43.23 O ATOM 63 CB CYS A 5 13.232 0.463 -1.119 1.00 25.31 C ATOM 64 SG CYS A 5 13.045 2.068 -0.278 1.00 62.02 S ATOM 0 H CYS A 5 10.941 0.573 -2.014 1.00 50.51 H new ATOM 0 HA CYS A 5 13.401 1.405 -3.043 1.00 74.43 H new ATOM 0 HB2 CYS A 5 12.561 -0.259 -0.654 1.00 25.31 H new ATOM 0 HB3 CYS A 5 14.248 0.100 -0.964 1.00 25.31 H new ATOM 69 N GLU A 6 12.730 -1.721 -3.555 1.00 64.01 N ATOM 70 CA GLU A 6 13.191 -2.944 -4.202 1.00 40.23 C ATOM 71 C GLU A 6 13.508 -2.694 -5.674 1.00 25.11 C ATOM 72 O GLU A 6 14.336 -3.385 -6.267 1.00 10.31 O ATOM 73 CB GLU A 6 12.134 -4.043 -4.077 1.00 21.04 C ATOM 74 CG GLU A 6 12.164 -4.767 -2.741 1.00 4.31 C ATOM 75 CD GLU A 6 13.429 -5.580 -2.547 1.00 23.13 C ATOM 76 OE1 GLU A 6 14.116 -5.857 -3.552 1.00 70.15 O ATOM 77 OE2 GLU A 6 13.732 -5.940 -1.390 1.00 44.30 O ATOM 0 H GLU A 6 11.737 -1.715 -3.321 1.00 64.01 H new ATOM 0 HA GLU A 6 14.103 -3.268 -3.701 1.00 40.23 H new ATOM 0 HB2 GLU A 6 11.147 -3.604 -4.221 1.00 21.04 H new ATOM 0 HB3 GLU A 6 12.280 -4.769 -4.877 1.00 21.04 H new ATOM 0 HG2 GLU A 6 12.078 -4.038 -1.935 1.00 4.31 H new ATOM 0 HG3 GLU A 6 11.299 -5.426 -2.669 1.00 4.31 H new ATOM 84 N ASN A 7 12.843 -1.702 -6.257 1.00 3.15 N ATOM 85 CA ASN A 7 13.053 -1.361 -7.659 1.00 21.00 C ATOM 86 C ASN A 7 14.122 -0.282 -7.803 1.00 24.35 C ATOM 87 O ASN A 7 14.833 -0.228 -8.806 1.00 23.21 O ATOM 88 CB ASN A 7 11.744 -0.884 -8.291 1.00 33.31 C ATOM 89 CG ASN A 7 11.769 -0.967 -9.805 1.00 34.41 C ATOM 90 OD1 ASN A 7 12.330 -1.901 -10.377 1.00 63.53 O ATOM 91 ND2 ASN A 7 11.158 0.012 -10.461 1.00 41.51 N ATOM 0 H ASN A 7 12.154 -1.120 -5.780 1.00 3.15 H new ATOM 0 HA ASN A 7 13.394 -2.257 -8.177 1.00 21.00 H new ATOM 0 HB2 ASN A 7 10.919 -1.487 -7.910 1.00 33.31 H new ATOM 0 HB3 ASN A 7 11.552 0.146 -7.989 1.00 33.31 H new ATOM 0 HD21 ASN A 7 11.141 0.009 -11.481 1.00 41.51 H new ATOM 0 HD22 ASN A 7 10.706 0.767 -9.945 1.00 41.51 H new ATOM 98 N SER A 8 14.230 0.574 -6.792 1.00 44.40 N ATOM 99 CA SER A 8 15.211 1.654 -6.807 1.00 35.05 C ATOM 100 C SER A 8 16.204 1.501 -5.659 1.00 11.33 C ATOM 101 O SER A 8 15.832 1.573 -4.487 1.00 2.05 O ATOM 102 CB SER A 8 14.508 3.010 -6.711 1.00 65.05 C ATOM 103 OG SER A 8 15.449 4.069 -6.669 1.00 11.24 O ATOM 0 H SER A 8 13.651 0.541 -5.953 1.00 44.40 H new ATOM 0 HA SER A 8 15.759 1.602 -7.748 1.00 35.05 H new ATOM 0 HB2 SER A 8 13.846 3.141 -7.567 1.00 65.05 H new ATOM 0 HB3 SER A 8 13.884 3.038 -5.818 1.00 65.05 H new ATOM 0 HG SER A 8 14.976 4.925 -6.609 1.00 11.24 H new ATOM 109 N LEU A 9 17.469 1.290 -6.004 1.00 42.21 N ATOM 110 CA LEU A 9 18.518 1.127 -5.004 1.00 3.14 C ATOM 111 C LEU A 9 18.780 2.439 -4.270 1.00 62.43 C ATOM 112 O LEU A 9 19.135 2.442 -3.091 1.00 73.03 O ATOM 113 CB LEU A 9 19.807 0.632 -5.663 1.00 52.32 C ATOM 114 CG LEU A 9 20.671 1.701 -6.333 1.00 50.13 C ATOM 115 CD1 LEU A 9 21.687 2.260 -5.349 1.00 54.42 C ATOM 116 CD2 LEU A 9 21.371 1.130 -7.558 1.00 52.31 C ATOM 0 H LEU A 9 17.793 1.228 -6.969 1.00 42.21 H new ATOM 0 HA LEU A 9 18.181 0.387 -4.278 1.00 3.14 H new ATOM 0 HB2 LEU A 9 20.409 0.129 -4.906 1.00 52.32 H new ATOM 0 HB3 LEU A 9 19.545 -0.116 -6.411 1.00 52.32 H new ATOM 0 HG LEU A 9 20.022 2.515 -6.656 1.00 50.13 H new ATOM 0 HD11 LEU A 9 22.293 3.019 -5.844 1.00 54.42 H new ATOM 0 HD12 LEU A 9 21.166 2.706 -4.502 1.00 54.42 H new ATOM 0 HD13 LEU A 9 22.332 1.455 -4.995 1.00 54.42 H new ATOM 0 HD21 LEU A 9 21.981 1.905 -8.022 1.00 52.31 H new ATOM 0 HD22 LEU A 9 22.007 0.297 -7.258 1.00 52.31 H new ATOM 0 HD23 LEU A 9 20.626 0.779 -8.272 1.00 52.31 H new ATOM 128 N ARG A 10 18.601 3.551 -4.975 1.00 61.24 N ATOM 129 CA ARG A 10 18.817 4.869 -4.391 1.00 70.01 C ATOM 130 C ARG A 10 17.789 5.155 -3.300 1.00 41.13 C ATOM 131 O ARG A 10 18.093 5.812 -2.305 1.00 13.44 O ATOM 132 CB ARG A 10 18.742 5.948 -5.473 1.00 4.22 C ATOM 133 CG ARG A 10 20.082 6.251 -6.125 1.00 33.33 C ATOM 134 CD ARG A 10 20.674 7.551 -5.603 1.00 61.44 C ATOM 135 NE ARG A 10 19.794 8.690 -5.848 1.00 41.12 N ATOM 136 CZ ARG A 10 19.723 9.327 -7.012 1.00 0.24 C ATOM 137 NH1 ARG A 10 20.476 8.938 -8.031 1.00 74.24 N ATOM 138 NH2 ARG A 10 18.897 10.356 -7.157 1.00 25.21 N ATOM 0 H ARG A 10 18.307 3.565 -5.952 1.00 61.24 H new ATOM 0 HA ARG A 10 19.810 4.882 -3.943 1.00 70.01 H new ATOM 0 HB2 ARG A 10 18.037 5.632 -6.242 1.00 4.22 H new ATOM 0 HB3 ARG A 10 18.346 6.864 -5.034 1.00 4.22 H new ATOM 0 HG2 ARG A 10 20.775 5.432 -5.933 1.00 33.33 H new ATOM 0 HG3 ARG A 10 19.956 6.315 -7.206 1.00 33.33 H new ATOM 0 HD2 ARG A 10 20.860 7.461 -4.533 1.00 61.44 H new ATOM 0 HD3 ARG A 10 21.638 7.728 -6.081 1.00 61.44 H new ATOM 0 HE ARG A 10 19.201 9.014 -5.084 1.00 41.12 H new ATOM 0 HH11 ARG A 10 21.112 8.148 -7.923 1.00 74.24 H new ATOM 0 HH12 ARG A 10 20.420 9.429 -8.923 1.00 74.24 H new ATOM 0 HH21 ARG A 10 18.316 10.658 -6.375 1.00 25.21 H new ATOM 0 HH22 ARG A 10 18.843 10.845 -8.051 1.00 25.21 H new ATOM 152 N ARG A 11 16.572 4.658 -3.496 1.00 23.42 N ATOM 153 CA ARG A 11 15.499 4.861 -2.530 1.00 4.20 C ATOM 154 C ARG A 11 15.853 4.236 -1.184 1.00 65.40 C ATOM 155 O ARG A 11 15.595 4.818 -0.131 1.00 42.24 O ATOM 156 CB ARG A 11 14.192 4.264 -3.054 1.00 63.41 C ATOM 157 CG ARG A 11 12.950 4.986 -2.558 1.00 44.14 C ATOM 158 CD ARG A 11 12.775 6.330 -3.249 1.00 33.34 C ATOM 159 NE ARG A 11 12.189 6.189 -4.579 1.00 12.20 N ATOM 160 CZ ARG A 11 11.597 7.184 -5.230 1.00 43.34 C ATOM 161 NH1 ARG A 11 11.514 8.386 -4.677 1.00 41.31 N ATOM 162 NH2 ARG A 11 11.088 6.978 -6.438 1.00 50.22 N ATOM 0 H ARG A 11 16.305 4.112 -4.315 1.00 23.42 H new ATOM 0 HA ARG A 11 15.369 5.934 -2.390 1.00 4.20 H new ATOM 0 HB2 ARG A 11 14.204 4.286 -4.144 1.00 63.41 H new ATOM 0 HB3 ARG A 11 14.136 3.217 -2.757 1.00 63.41 H new ATOM 0 HG2 ARG A 11 12.071 4.366 -2.737 1.00 44.14 H new ATOM 0 HG3 ARG A 11 13.020 5.136 -1.481 1.00 44.14 H new ATOM 0 HD2 ARG A 11 12.139 6.971 -2.639 1.00 33.34 H new ATOM 0 HD3 ARG A 11 13.743 6.825 -3.330 1.00 33.34 H new ATOM 0 HE ARG A 11 12.237 5.277 -5.033 1.00 12.20 H new ATOM 0 HH11 ARG A 11 11.905 8.549 -3.749 1.00 41.31 H new ATOM 0 HH12 ARG A 11 11.059 9.148 -5.179 1.00 41.31 H new ATOM 0 HH21 ARG A 11 11.151 6.055 -6.867 1.00 50.22 H new ATOM 0 HH22 ARG A 11 10.634 7.743 -6.937 1.00 50.22 H new ATOM 176 N GLU A 12 16.446 3.046 -1.227 1.00 55.15 N ATOM 177 CA GLU A 12 16.833 2.342 -0.011 1.00 63.30 C ATOM 178 C GLU A 12 18.036 3.013 0.647 1.00 73.04 C ATOM 179 O GLU A 12 18.011 3.326 1.837 1.00 15.32 O ATOM 180 CB GLU A 12 17.159 0.880 -0.324 1.00 23.24 C ATOM 181 CG GLU A 12 17.811 0.141 0.833 1.00 31.31 C ATOM 182 CD GLU A 12 19.326 0.175 0.768 1.00 15.32 C ATOM 183 OE1 GLU A 12 19.892 -0.416 -0.175 1.00 51.32 O ATOM 184 OE2 GLU A 12 19.944 0.792 1.660 1.00 2.40 O ATOM 0 H GLU A 12 16.668 2.551 -2.090 1.00 55.15 H new ATOM 0 HA GLU A 12 15.993 2.379 0.683 1.00 63.30 H new ATOM 0 HB2 GLU A 12 16.241 0.363 -0.603 1.00 23.24 H new ATOM 0 HB3 GLU A 12 17.822 0.841 -1.189 1.00 23.24 H new ATOM 0 HG2 GLU A 12 17.481 0.583 1.773 1.00 31.31 H new ATOM 0 HG3 GLU A 12 17.474 -0.896 0.833 1.00 31.31 H new ATOM 191 N ILE A 13 19.087 3.230 -0.137 1.00 74.31 N ATOM 192 CA ILE A 13 20.298 3.864 0.368 1.00 31.33 C ATOM 193 C ILE A 13 20.002 5.255 0.919 1.00 72.43 C ATOM 194 O ILE A 13 20.571 5.668 1.928 1.00 22.02 O ATOM 195 CB ILE A 13 21.374 3.976 -0.728 1.00 31.01 C ATOM 196 CG1 ILE A 13 21.752 2.587 -1.246 1.00 71.12 C ATOM 197 CG2 ILE A 13 22.601 4.700 -0.194 1.00 33.14 C ATOM 198 CD1 ILE A 13 22.773 2.616 -2.362 1.00 21.52 C ATOM 0 H ILE A 13 19.124 2.976 -1.124 1.00 74.31 H new ATOM 0 HA ILE A 13 20.674 3.230 1.171 1.00 31.33 H new ATOM 0 HB ILE A 13 20.967 4.554 -1.558 1.00 31.01 H new ATOM 0 HG12 ILE A 13 22.145 1.995 -0.420 1.00 71.12 H new ATOM 0 HG13 ILE A 13 20.853 2.083 -1.600 1.00 71.12 H new ATOM 0 HG21 ILE A 13 23.352 4.771 -0.980 1.00 33.14 H new ATOM 0 HG22 ILE A 13 22.320 5.702 0.131 1.00 33.14 H new ATOM 0 HG23 ILE A 13 23.011 4.146 0.651 1.00 33.14 H new ATOM 0 HD11 ILE A 13 22.994 1.597 -2.680 1.00 21.52 H new ATOM 0 HD12 ILE A 13 22.375 3.181 -3.205 1.00 21.52 H new ATOM 0 HD13 ILE A 13 23.687 3.091 -2.006 1.00 21.52 H new ATOM 210 N ALA A 14 19.106 5.972 0.249 1.00 75.43 N ATOM 211 CA ALA A 14 18.730 7.315 0.673 1.00 63.23 C ATOM 212 C ALA A 14 17.921 7.277 1.965 1.00 61.43 C ATOM 213 O ALA A 14 18.147 8.075 2.875 1.00 51.15 O ATOM 214 CB ALA A 14 17.943 8.014 -0.425 1.00 54.13 C ATOM 0 H ALA A 14 18.627 5.645 -0.590 1.00 75.43 H new ATOM 0 HA ALA A 14 19.644 7.878 0.864 1.00 63.23 H new ATOM 0 HB1 ALA A 14 17.669 9.016 -0.095 1.00 54.13 H new ATOM 0 HB2 ALA A 14 18.556 8.083 -1.324 1.00 54.13 H new ATOM 0 HB3 ALA A 14 17.040 7.444 -0.644 1.00 54.13 H new ATOM 220 N CYS A 15 16.977 6.344 2.039 1.00 40.53 N ATOM 221 CA CYS A 15 16.133 6.203 3.219 1.00 72.53 C ATOM 222 C CYS A 15 16.954 5.757 4.425 1.00 63.41 C ATOM 223 O CYS A 15 16.650 6.113 5.562 1.00 3.04 O ATOM 224 CB CYS A 15 15.012 5.196 2.951 1.00 14.53 C ATOM 225 SG CYS A 15 13.502 5.935 2.247 1.00 65.20 S ATOM 0 H CYS A 15 16.778 5.675 1.296 1.00 40.53 H new ATOM 0 HA CYS A 15 15.694 7.176 3.440 1.00 72.53 H new ATOM 0 HB2 CYS A 15 15.381 4.430 2.269 1.00 14.53 H new ATOM 0 HB3 CYS A 15 14.757 4.695 3.885 1.00 14.53 H new ATOM 230 N GLY A 16 17.998 4.974 4.167 1.00 72.13 N ATOM 231 CA GLY A 16 18.847 4.492 5.240 1.00 2.12 C ATOM 232 C GLY A 16 19.433 5.620 6.066 1.00 25.33 C ATOM 233 O GLY A 16 19.425 5.565 7.296 1.00 45.13 O ATOM 0 H GLY A 16 18.270 4.665 3.234 1.00 72.13 H new ATOM 0 HA2 GLY A 16 18.269 3.833 5.888 1.00 2.12 H new ATOM 0 HA3 GLY A 16 19.656 3.896 4.819 1.00 2.12 H new ATOM 237 N GLN A 17 19.945 6.643 5.390 1.00 55.14 N ATOM 238 CA GLN A 17 20.540 7.787 6.070 1.00 12.10 C ATOM 239 C GLN A 17 19.495 8.538 6.888 1.00 55.30 C ATOM 240 O GLN A 17 19.650 8.722 8.096 1.00 45.55 O ATOM 241 CB GLN A 17 21.186 8.732 5.055 1.00 74.31 C ATOM 242 CG GLN A 17 22.095 8.027 4.061 1.00 55.12 C ATOM 243 CD GLN A 17 22.807 8.993 3.135 1.00 52.32 C ATOM 244 OE1 GLN A 17 23.391 9.981 3.580 1.00 4.21 O ATOM 245 NE2 GLN A 17 22.762 8.713 1.838 1.00 73.44 N ATOM 0 H GLN A 17 19.960 6.703 4.372 1.00 55.14 H new ATOM 0 HA GLN A 17 21.308 7.415 6.749 1.00 12.10 H new ATOM 0 HB2 GLN A 17 20.402 9.257 4.509 1.00 74.31 H new ATOM 0 HB3 GLN A 17 21.762 9.487 5.590 1.00 74.31 H new ATOM 0 HG2 GLN A 17 22.834 7.439 4.604 1.00 55.12 H new ATOM 0 HG3 GLN A 17 21.505 7.328 3.467 1.00 55.12 H new ATOM 0 HE21 GLN A 17 22.266 7.883 1.512 1.00 73.44 H new ATOM 0 HE22 GLN A 17 23.223 9.328 1.167 1.00 73.44 H new ATOM 254 N CYS A 18 18.429 8.971 6.223 1.00 74.23 N ATOM 255 CA CYS A 18 17.357 9.703 6.887 1.00 42.01 C ATOM 256 C CYS A 18 16.776 8.890 8.040 1.00 61.20 C ATOM 257 O CYS A 18 16.331 9.447 9.044 1.00 63.13 O ATOM 258 CB CYS A 18 16.253 10.051 5.887 1.00 50.43 C ATOM 259 SG CYS A 18 16.622 11.500 4.846 1.00 4.21 S ATOM 0 H CYS A 18 18.285 8.827 5.224 1.00 74.23 H new ATOM 0 HA CYS A 18 17.776 10.625 7.290 1.00 42.01 H new ATOM 0 HB2 CYS A 18 16.076 9.190 5.243 1.00 50.43 H new ATOM 0 HB3 CYS A 18 15.328 10.235 6.433 1.00 50.43 H new ATOM 264 N ARG A 19 16.784 7.570 7.889 1.00 70.55 N ATOM 265 CA ARG A 19 16.257 6.679 8.916 1.00 2.51 C ATOM 266 C ARG A 19 16.999 6.873 10.235 1.00 11.24 C ATOM 267 O ARG A 19 16.402 6.805 11.310 1.00 24.22 O ATOM 268 CB ARG A 19 16.369 5.222 8.465 1.00 44.01 C ATOM 269 CG ARG A 19 15.894 4.223 9.507 1.00 1.45 C ATOM 270 CD ARG A 19 16.289 2.802 9.138 1.00 5.15 C ATOM 271 NE ARG A 19 17.521 2.386 9.804 1.00 42.30 N ATOM 272 CZ ARG A 19 17.888 1.117 9.945 1.00 42.45 C ATOM 273 NH1 ARG A 19 17.122 0.146 9.468 1.00 24.41 N ATOM 274 NH2 ARG A 19 19.024 0.819 10.562 1.00 31.43 N ATOM 0 H ARG A 19 17.150 7.093 7.065 1.00 70.55 H new ATOM 0 HA ARG A 19 15.206 6.924 9.070 1.00 2.51 H new ATOM 0 HB2 ARG A 19 15.787 5.087 7.553 1.00 44.01 H new ATOM 0 HB3 ARG A 19 17.408 5.007 8.215 1.00 44.01 H new ATOM 0 HG2 ARG A 19 16.318 4.479 10.478 1.00 1.45 H new ATOM 0 HG3 ARG A 19 14.810 4.286 9.606 1.00 1.45 H new ATOM 0 HD2 ARG A 19 15.483 2.120 9.408 1.00 5.15 H new ATOM 0 HD3 ARG A 19 16.419 2.731 8.058 1.00 5.15 H new ATOM 0 HE ARG A 19 18.133 3.110 10.181 1.00 42.30 H new ATOM 0 HH11 ARG A 19 16.249 0.373 8.992 1.00 24.41 H new ATOM 0 HH12 ARG A 19 17.406 -0.828 9.577 1.00 24.41 H new ATOM 0 HH21 ARG A 19 19.616 1.564 10.928 1.00 31.43 H new ATOM 0 HH22 ARG A 19 19.305 -0.155 10.670 1.00 31.43 H new ATOM 288 N ASP A 20 18.302 7.114 10.146 1.00 41.55 N ATOM 289 CA ASP A 20 19.126 7.319 11.332 1.00 75.33 C ATOM 290 C ASP A 20 19.014 8.756 11.830 1.00 14.11 C ATOM 291 O ASP A 20 18.730 8.998 13.003 1.00 34.35 O ATOM 292 CB ASP A 20 20.587 6.983 11.028 1.00 14.23 C ATOM 293 CG ASP A 20 21.505 7.291 12.194 1.00 5.22 C ATOM 294 OD1 ASP A 20 21.092 7.065 13.350 1.00 24.35 O ATOM 295 OD2 ASP A 20 22.637 7.760 11.950 1.00 24.43 O ATOM 0 H ASP A 20 18.811 7.172 9.264 1.00 41.55 H new ATOM 0 HA ASP A 20 18.764 6.653 12.116 1.00 75.33 H new ATOM 0 HB2 ASP A 20 20.669 5.926 10.774 1.00 14.23 H new ATOM 0 HB3 ASP A 20 20.912 7.547 10.154 1.00 14.23 H new ATOM 300 N LYS A 21 19.240 9.708 10.931 1.00 73.11 N ATOM 301 CA LYS A 21 19.164 11.122 11.278 1.00 44.13 C ATOM 302 C LYS A 21 17.797 11.468 11.859 1.00 61.21 C ATOM 303 O LYS A 21 17.693 11.931 12.995 1.00 63.50 O ATOM 304 CB LYS A 21 19.439 11.986 10.045 1.00 45.02 C ATOM 305 CG LYS A 21 20.870 11.892 9.543 1.00 71.52 C ATOM 306 CD LYS A 21 21.776 12.886 10.249 1.00 13.13 C ATOM 307 CE LYS A 21 22.391 12.286 11.504 1.00 63.41 C ATOM 308 NZ LYS A 21 23.687 12.932 11.850 1.00 44.22 N ATOM 0 H LYS A 21 19.477 9.526 9.956 1.00 73.11 H new ATOM 0 HA LYS A 21 19.922 11.326 12.034 1.00 44.13 H new ATOM 0 HB2 LYS A 21 18.762 11.688 9.245 1.00 45.02 H new ATOM 0 HB3 LYS A 21 19.214 13.026 10.283 1.00 45.02 H new ATOM 0 HG2 LYS A 21 21.246 10.881 9.700 1.00 71.52 H new ATOM 0 HG3 LYS A 21 20.892 12.077 8.469 1.00 71.52 H new ATOM 0 HD2 LYS A 21 22.568 13.204 9.571 1.00 13.13 H new ATOM 0 HD3 LYS A 21 21.205 13.777 10.512 1.00 13.13 H new ATOM 0 HE2 LYS A 21 21.697 12.396 12.337 1.00 63.41 H new ATOM 0 HE3 LYS A 21 22.546 11.217 11.357 1.00 63.41 H new ATOM 0 HZ1 LYS A 21 24.074 12.495 12.711 1.00 44.22 H new ATOM 0 HZ2 LYS A 21 24.358 12.805 11.066 1.00 44.22 H new ATOM 0 HZ3 LYS A 21 23.535 13.948 12.015 1.00 44.22 H new ATOM 322 N VAL A 22 16.750 11.239 11.073 1.00 71.12 N ATOM 323 CA VAL A 22 15.389 11.524 11.511 1.00 74.34 C ATOM 324 C VAL A 22 15.079 10.827 12.831 1.00 51.11 C ATOM 325 O VAL A 22 14.238 11.285 13.605 1.00 22.22 O ATOM 326 CB VAL A 22 14.356 11.083 10.456 1.00 41.51 C ATOM 327 CG1 VAL A 22 12.942 11.360 10.944 1.00 4.42 C ATOM 328 CG2 VAL A 22 14.618 11.783 9.131 1.00 72.35 C ATOM 0 H VAL A 22 16.818 10.857 10.130 1.00 71.12 H new ATOM 0 HA VAL A 22 15.320 12.603 11.648 1.00 74.34 H new ATOM 0 HB VAL A 22 14.457 10.009 10.300 1.00 41.51 H new ATOM 0 HG11 VAL A 22 12.227 11.042 10.186 1.00 4.42 H new ATOM 0 HG12 VAL A 22 12.761 10.809 11.867 1.00 4.42 H new ATOM 0 HG13 VAL A 22 12.824 12.428 11.129 1.00 4.42 H new ATOM 0 HG21 VAL A 22 13.880 11.460 8.397 1.00 72.35 H new ATOM 0 HG22 VAL A 22 14.545 12.862 9.269 1.00 72.35 H new ATOM 0 HG23 VAL A 22 15.617 11.529 8.777 1.00 72.35 H new ATOM 338 N LYS A 23 15.764 9.717 13.083 1.00 61.14 N ATOM 339 CA LYS A 23 15.565 8.956 14.310 1.00 32.13 C ATOM 340 C LYS A 23 14.094 8.595 14.494 1.00 62.42 C ATOM 341 O LYS A 23 13.499 8.880 15.533 1.00 14.12 O ATOM 342 CB LYS A 23 16.058 9.757 15.517 1.00 5.21 C ATOM 343 CG LYS A 23 17.572 9.815 15.631 1.00 50.34 C ATOM 344 CD LYS A 23 18.017 9.969 17.075 1.00 3.22 C ATOM 345 CE LYS A 23 19.532 10.060 17.185 1.00 34.20 C ATOM 346 NZ LYS A 23 19.956 10.786 18.414 1.00 62.21 N ATOM 0 H LYS A 23 16.463 9.324 12.453 1.00 61.14 H new ATOM 0 HA LYS A 23 16.141 8.034 14.233 1.00 32.13 H new ATOM 0 HB2 LYS A 23 15.668 10.773 15.453 1.00 5.21 H new ATOM 0 HB3 LYS A 23 15.650 9.316 16.426 1.00 5.21 H new ATOM 0 HG2 LYS A 23 18.004 8.907 15.211 1.00 50.34 H new ATOM 0 HG3 LYS A 23 17.950 10.650 15.042 1.00 50.34 H new ATOM 0 HD2 LYS A 23 17.566 10.864 17.502 1.00 3.22 H new ATOM 0 HD3 LYS A 23 17.659 9.122 17.660 1.00 3.22 H new ATOM 0 HE2 LYS A 23 19.957 9.056 17.191 1.00 34.20 H new ATOM 0 HE3 LYS A 23 19.930 10.569 16.307 1.00 34.20 H new ATOM 0 HZ1 LYS A 23 20.994 10.827 18.452 1.00 62.21 H new ATOM 0 HZ2 LYS A 23 19.572 11.752 18.396 1.00 62.21 H new ATOM 0 HZ3 LYS A 23 19.598 10.287 19.253 1.00 62.21 H new ATOM 360 N THR A 24 13.513 7.963 13.478 1.00 3.41 N ATOM 361 CA THR A 24 12.113 7.563 13.528 1.00 71.33 C ATOM 362 C THR A 24 11.936 6.123 13.060 1.00 22.43 C ATOM 363 O THR A 24 12.200 5.799 11.902 1.00 22.02 O ATOM 364 CB THR A 24 11.234 8.483 12.660 1.00 1.52 C ATOM 365 OG1 THR A 24 11.320 9.832 13.134 1.00 22.13 O ATOM 366 CG2 THR A 24 9.784 8.025 12.682 1.00 72.34 C ATOM 0 H THR A 24 13.991 7.718 12.611 1.00 3.41 H new ATOM 0 HA THR A 24 11.798 7.647 14.568 1.00 71.33 H new ATOM 0 HB THR A 24 11.598 8.434 11.634 1.00 1.52 H new ATOM 0 HG1 THR A 24 10.893 10.433 12.489 1.00 22.13 H new ATOM 0 HG21 THR A 24 9.183 8.690 12.062 1.00 72.34 H new ATOM 0 HG22 THR A 24 9.718 7.009 12.294 1.00 72.34 H new ATOM 0 HG23 THR A 24 9.411 8.048 13.706 1.00 72.34 H new ATOM 374 N ASP A 25 11.488 5.262 13.968 1.00 72.05 N ATOM 375 CA ASP A 25 11.274 3.855 13.647 1.00 11.52 C ATOM 376 C ASP A 25 10.174 3.697 12.602 1.00 12.41 C ATOM 377 O ASP A 25 9.104 4.294 12.717 1.00 42.11 O ATOM 378 CB ASP A 25 10.911 3.072 14.910 1.00 44.22 C ATOM 379 CG ASP A 25 9.686 3.631 15.606 1.00 73.43 C ATOM 380 OD1 ASP A 25 9.745 4.786 16.077 1.00 61.13 O ATOM 381 OD2 ASP A 25 8.667 2.913 15.678 1.00 34.24 O ATOM 0 H ASP A 25 11.266 5.513 14.931 1.00 72.05 H new ATOM 0 HA ASP A 25 12.201 3.456 13.235 1.00 11.52 H new ATOM 0 HB2 ASP A 25 10.732 2.029 14.648 1.00 44.22 H new ATOM 0 HB3 ASP A 25 11.756 3.088 15.599 1.00 44.22 H new ATOM 386 N GLY A 26 10.445 2.889 11.582 1.00 44.33 N ATOM 387 CA GLY A 26 9.470 2.668 10.530 1.00 13.34 C ATOM 388 C GLY A 26 9.587 3.680 9.408 1.00 5.30 C ATOM 389 O GLY A 26 8.998 3.506 8.341 1.00 22.21 O ATOM 0 H GLY A 26 11.323 2.383 11.465 1.00 44.33 H new ATOM 0 HA2 GLY A 26 9.599 1.664 10.125 1.00 13.34 H new ATOM 0 HA3 GLY A 26 8.467 2.714 10.953 1.00 13.34 H new ATOM 393 N TYR A 27 10.349 4.742 9.648 1.00 31.24 N ATOM 394 CA TYR A 27 10.539 5.788 8.651 1.00 54.13 C ATOM 395 C TYR A 27 11.090 5.208 7.351 1.00 13.55 C ATOM 396 O TYR A 27 10.583 5.494 6.266 1.00 11.03 O ATOM 397 CB TYR A 27 11.485 6.865 9.184 1.00 63.31 C ATOM 398 CG TYR A 27 11.551 8.099 8.313 1.00 72.23 C ATOM 399 CD1 TYR A 27 10.561 9.071 8.376 1.00 13.40 C ATOM 400 CD2 TYR A 27 12.604 8.293 7.427 1.00 73.51 C ATOM 401 CE1 TYR A 27 10.616 10.200 7.581 1.00 22.04 C ATOM 402 CE2 TYR A 27 12.668 9.419 6.629 1.00 22.24 C ATOM 403 CZ TYR A 27 11.672 10.369 6.710 1.00 51.31 C ATOM 404 OH TYR A 27 11.732 11.493 5.918 1.00 74.13 O ATOM 0 H TYR A 27 10.845 4.901 10.525 1.00 31.24 H new ATOM 0 HA TYR A 27 9.568 6.238 8.444 1.00 54.13 H new ATOM 0 HB2 TYR A 27 11.165 7.154 10.185 1.00 63.31 H new ATOM 0 HB3 TYR A 27 12.486 6.443 9.278 1.00 63.31 H new ATOM 0 HD1 TYR A 27 9.734 8.942 9.058 1.00 13.40 H new ATOM 0 HD2 TYR A 27 13.386 7.551 7.361 1.00 73.51 H new ATOM 0 HE1 TYR A 27 9.837 10.945 7.641 1.00 22.04 H new ATOM 0 HE2 TYR A 27 13.493 9.554 5.946 1.00 22.24 H new ATOM 0 HH TYR A 27 12.462 12.071 6.225 1.00 74.13 H new ATOM 414 N PHE A 28 12.131 4.392 7.471 1.00 62.34 N ATOM 415 CA PHE A 28 12.753 3.771 6.307 1.00 71.13 C ATOM 416 C PHE A 28 11.714 3.044 5.458 1.00 32.10 C ATOM 417 O PHE A 28 11.698 3.170 4.233 1.00 1.24 O ATOM 418 CB PHE A 28 13.844 2.792 6.746 1.00 1.50 C ATOM 419 CG PHE A 28 14.400 1.969 5.619 1.00 3.44 C ATOM 420 CD1 PHE A 28 13.809 0.768 5.264 1.00 31.10 C ATOM 421 CD2 PHE A 28 15.515 2.397 4.916 1.00 12.10 C ATOM 422 CE1 PHE A 28 14.318 0.008 4.228 1.00 51.25 C ATOM 423 CE2 PHE A 28 16.028 1.642 3.878 1.00 11.04 C ATOM 424 CZ PHE A 28 15.430 0.446 3.535 1.00 74.55 C ATOM 0 H PHE A 28 12.562 4.145 8.362 1.00 62.34 H new ATOM 0 HA PHE A 28 13.203 4.559 5.704 1.00 71.13 H new ATOM 0 HB2 PHE A 28 14.656 3.350 7.212 1.00 1.50 H new ATOM 0 HB3 PHE A 28 13.438 2.125 7.506 1.00 1.50 H new ATOM 0 HD1 PHE A 28 12.940 0.421 5.803 1.00 31.10 H new ATOM 0 HD2 PHE A 28 15.988 3.331 5.182 1.00 12.10 H new ATOM 0 HE1 PHE A 28 13.847 -0.927 3.961 1.00 51.25 H new ATOM 0 HE2 PHE A 28 16.896 1.987 3.336 1.00 11.04 H new ATOM 0 HZ PHE A 28 15.831 -0.147 2.726 1.00 74.55 H new ATOM 434 N TYR A 29 10.848 2.282 6.118 1.00 41.53 N ATOM 435 CA TYR A 29 9.807 1.532 5.425 1.00 43.31 C ATOM 436 C TYR A 29 8.684 2.457 4.965 1.00 61.42 C ATOM 437 O TYR A 29 7.950 2.141 4.029 1.00 23.40 O ATOM 438 CB TYR A 29 9.244 0.441 6.336 1.00 34.23 C ATOM 439 CG TYR A 29 8.035 -0.263 5.762 1.00 61.21 C ATOM 440 CD1 TYR A 29 8.149 -1.084 4.647 1.00 63.21 C ATOM 441 CD2 TYR A 29 6.779 -0.108 6.335 1.00 12.11 C ATOM 442 CE1 TYR A 29 7.048 -1.729 4.118 1.00 14.45 C ATOM 443 CE2 TYR A 29 5.672 -0.750 5.814 1.00 12.33 C ATOM 444 CZ TYR A 29 5.811 -1.558 4.706 1.00 62.43 C ATOM 445 OH TYR A 29 4.712 -2.200 4.183 1.00 15.22 O ATOM 0 H TYR A 29 10.847 2.168 7.132 1.00 41.53 H new ATOM 0 HA TYR A 29 10.253 1.067 4.546 1.00 43.31 H new ATOM 0 HB2 TYR A 29 10.024 -0.295 6.532 1.00 34.23 H new ATOM 0 HB3 TYR A 29 8.975 0.883 7.295 1.00 34.23 H new ATOM 0 HD1 TYR A 29 9.116 -1.220 4.186 1.00 63.21 H new ATOM 0 HD2 TYR A 29 6.666 0.525 7.203 1.00 12.11 H new ATOM 0 HE1 TYR A 29 7.154 -2.363 3.250 1.00 14.45 H new ATOM 0 HE2 TYR A 29 4.703 -0.619 6.273 1.00 12.33 H new ATOM 0 HH TYR A 29 3.919 -1.976 4.713 1.00 15.22 H new ATOM 455 N GLU A 30 8.558 3.601 5.630 1.00 31.54 N ATOM 456 CA GLU A 30 7.524 4.571 5.290 1.00 4.33 C ATOM 457 C GLU A 30 7.879 5.316 4.006 1.00 33.12 C ATOM 458 O GLU A 30 7.092 5.354 3.060 1.00 61.54 O ATOM 459 CB GLU A 30 7.334 5.569 6.435 1.00 74.50 C ATOM 460 CG GLU A 30 6.139 6.488 6.248 1.00 13.32 C ATOM 461 CD GLU A 30 4.829 5.828 6.632 1.00 14.10 C ATOM 462 OE1 GLU A 30 4.480 4.799 6.017 1.00 31.33 O ATOM 463 OE2 GLU A 30 4.152 6.341 7.548 1.00 4.40 O ATOM 0 H GLU A 30 9.158 3.878 6.406 1.00 31.54 H new ATOM 0 HA GLU A 30 6.592 4.030 5.130 1.00 4.33 H new ATOM 0 HB2 GLU A 30 7.217 5.020 7.369 1.00 74.50 H new ATOM 0 HB3 GLU A 30 8.235 6.174 6.532 1.00 74.50 H new ATOM 0 HG2 GLU A 30 6.279 7.386 6.849 1.00 13.32 H new ATOM 0 HG3 GLU A 30 6.090 6.806 5.207 1.00 13.32 H new ATOM 470 N CYS A 31 9.068 5.908 3.982 1.00 60.03 N ATOM 471 CA CYS A 31 9.528 6.653 2.816 1.00 61.10 C ATOM 472 C CYS A 31 9.663 5.736 1.603 1.00 11.43 C ATOM 473 O CYS A 31 9.533 6.177 0.461 1.00 73.23 O ATOM 474 CB CYS A 31 10.870 7.326 3.112 1.00 53.22 C ATOM 475 SG CYS A 31 12.165 6.182 3.686 1.00 24.32 S ATOM 0 H CYS A 31 9.731 5.886 4.757 1.00 60.03 H new ATOM 0 HA CYS A 31 8.787 7.419 2.590 1.00 61.10 H new ATOM 0 HB2 CYS A 31 11.219 7.829 2.210 1.00 53.22 H new ATOM 0 HB3 CYS A 31 10.719 8.096 3.869 1.00 53.22 H new ATOM 480 N CYS A 32 9.924 4.459 1.860 1.00 3.21 N ATOM 481 CA CYS A 32 10.077 3.479 0.791 1.00 2.54 C ATOM 482 C CYS A 32 8.804 3.383 -0.044 1.00 31.40 C ATOM 483 O CYS A 32 8.839 2.977 -1.206 1.00 60.22 O ATOM 484 CB CYS A 32 10.424 2.108 1.374 1.00 35.12 C ATOM 485 SG CYS A 32 12.212 1.781 1.495 1.00 53.31 S ATOM 0 H CYS A 32 10.034 4.078 2.800 1.00 3.21 H new ATOM 0 HA CYS A 32 10.891 3.807 0.144 1.00 2.54 H new ATOM 0 HB2 CYS A 32 9.983 2.025 2.367 1.00 35.12 H new ATOM 0 HB3 CYS A 32 9.965 1.336 0.756 1.00 35.12 H new ATOM 490 N THR A 33 7.679 3.758 0.556 1.00 13.54 N ATOM 491 CA THR A 33 6.394 3.714 -0.130 1.00 61.45 C ATOM 492 C THR A 33 5.623 5.014 0.060 1.00 12.54 C ATOM 493 O THR A 33 4.405 5.056 -0.111 1.00 74.13 O ATOM 494 CB THR A 33 5.531 2.540 0.369 1.00 34.03 C ATOM 495 OG1 THR A 33 5.039 2.819 1.685 1.00 23.20 O ATOM 496 CG2 THR A 33 6.332 1.247 0.385 1.00 32.11 C ATOM 0 H THR A 33 7.632 4.096 1.517 1.00 13.54 H new ATOM 0 HA THR A 33 6.607 3.574 -1.190 1.00 61.45 H new ATOM 0 HB THR A 33 4.691 2.419 -0.315 1.00 34.03 H new ATOM 0 HG1 THR A 33 4.490 2.069 1.995 1.00 23.20 H new ATOM 0 HG21 THR A 33 5.701 0.433 0.741 1.00 32.11 H new ATOM 0 HG22 THR A 33 6.680 1.022 -0.623 1.00 32.11 H new ATOM 0 HG23 THR A 33 7.189 1.358 1.049 1.00 32.11 H new ATOM 504 N SER A 34 6.340 6.076 0.416 1.00 60.40 N ATOM 505 CA SER A 34 5.722 7.378 0.633 1.00 13.22 C ATOM 506 C SER A 34 6.489 8.473 -0.102 1.00 55.04 C ATOM 507 O SER A 34 7.553 8.905 0.340 1.00 10.22 O ATOM 508 CB SER A 34 5.665 7.696 2.129 1.00 52.34 C ATOM 509 OG SER A 34 4.904 8.867 2.372 1.00 21.24 O ATOM 0 H SER A 34 7.350 6.059 0.560 1.00 60.40 H new ATOM 0 HA SER A 34 4.707 7.341 0.237 1.00 13.22 H new ATOM 0 HB2 SER A 34 5.226 6.855 2.666 1.00 52.34 H new ATOM 0 HB3 SER A 34 6.676 7.829 2.515 1.00 52.34 H new ATOM 0 HG SER A 34 5.298 9.364 3.119 1.00 21.24 H new ATOM 515 N ASP A 35 5.940 8.917 -1.228 1.00 33.42 N ATOM 516 CA ASP A 35 6.570 9.962 -2.026 1.00 23.22 C ATOM 517 C ASP A 35 6.591 11.286 -1.268 1.00 61.23 C ATOM 518 O ASP A 35 7.534 12.068 -1.391 1.00 73.11 O ATOM 519 CB ASP A 35 5.834 10.132 -3.355 1.00 51.24 C ATOM 520 CG ASP A 35 5.934 8.901 -4.235 1.00 4.41 C ATOM 521 OD1 ASP A 35 6.951 8.762 -4.946 1.00 43.40 O ATOM 522 OD2 ASP A 35 4.996 8.078 -4.213 1.00 31.54 O ATOM 0 H ASP A 35 5.060 8.569 -1.608 1.00 33.42 H new ATOM 0 HA ASP A 35 7.599 9.662 -2.226 1.00 23.22 H new ATOM 0 HB2 ASP A 35 4.784 10.351 -3.160 1.00 51.24 H new ATOM 0 HB3 ASP A 35 6.245 10.990 -3.887 1.00 51.24 H new ATOM 527 N SER A 36 5.545 11.531 -0.486 1.00 32.31 N ATOM 528 CA SER A 36 5.441 12.762 0.288 1.00 54.32 C ATOM 529 C SER A 36 6.503 12.808 1.381 1.00 4.44 C ATOM 530 O SER A 36 7.140 13.839 1.603 1.00 14.41 O ATOM 531 CB SER A 36 4.048 12.883 0.909 1.00 33.22 C ATOM 532 OG SER A 36 3.059 12.338 0.053 1.00 34.53 O ATOM 0 H SER A 36 4.757 10.893 -0.372 1.00 32.31 H new ATOM 0 HA SER A 36 5.604 13.602 -0.388 1.00 54.32 H new ATOM 0 HB2 SER A 36 4.028 12.366 1.868 1.00 33.22 H new ATOM 0 HB3 SER A 36 3.824 13.931 1.107 1.00 33.22 H new ATOM 0 HG SER A 36 2.178 12.426 0.473 1.00 34.53 H new ATOM 538 N THR A 37 6.691 11.683 2.064 1.00 60.24 N ATOM 539 CA THR A 37 7.675 11.593 3.135 1.00 50.41 C ATOM 540 C THR A 37 9.088 11.800 2.602 1.00 22.21 C ATOM 541 O THR A 37 9.981 12.230 3.333 1.00 63.44 O ATOM 542 CB THR A 37 7.603 10.232 3.852 1.00 54.10 C ATOM 543 OG1 THR A 37 6.290 10.029 4.387 1.00 52.15 O ATOM 544 CG2 THR A 37 8.629 10.155 4.972 1.00 42.10 C ATOM 0 H THR A 37 6.174 10.821 1.894 1.00 60.24 H new ATOM 0 HA THR A 37 7.439 12.383 3.848 1.00 50.41 H new ATOM 0 HB THR A 37 7.824 9.451 3.124 1.00 54.10 H new ATOM 0 HG1 THR A 37 6.252 9.161 4.840 1.00 52.15 H new ATOM 0 HG21 THR A 37 8.559 9.185 5.464 1.00 42.10 H new ATOM 0 HG22 THR A 37 9.630 10.281 4.558 1.00 42.10 H new ATOM 0 HG23 THR A 37 8.435 10.944 5.698 1.00 42.10 H new ATOM 552 N PHE A 38 9.285 11.491 1.325 1.00 52.45 N ATOM 553 CA PHE A 38 10.591 11.643 0.694 1.00 53.14 C ATOM 554 C PHE A 38 10.961 13.117 0.557 1.00 0.13 C ATOM 555 O PHE A 38 12.133 13.486 0.643 1.00 34.31 O ATOM 556 CB PHE A 38 10.597 10.975 -0.683 1.00 34.33 C ATOM 557 CG PHE A 38 11.954 10.493 -1.110 1.00 12.53 C ATOM 558 CD1 PHE A 38 12.462 9.297 -0.630 1.00 11.25 C ATOM 559 CD2 PHE A 38 12.721 11.237 -1.992 1.00 3.14 C ATOM 560 CE1 PHE A 38 13.711 8.853 -1.020 1.00 72.43 C ATOM 561 CE2 PHE A 38 13.971 10.797 -2.386 1.00 52.33 C ATOM 562 CZ PHE A 38 14.466 9.603 -1.901 1.00 33.13 C ATOM 0 H PHE A 38 8.557 11.134 0.706 1.00 52.45 H new ATOM 0 HA PHE A 38 11.332 11.158 1.329 1.00 53.14 H new ATOM 0 HB2 PHE A 38 9.908 10.131 -0.671 1.00 34.33 H new ATOM 0 HB3 PHE A 38 10.222 11.682 -1.423 1.00 34.33 H new ATOM 0 HD1 PHE A 38 11.875 8.705 0.057 1.00 11.25 H new ATOM 0 HD2 PHE A 38 12.338 12.171 -2.376 1.00 3.14 H new ATOM 0 HE1 PHE A 38 14.097 7.920 -0.636 1.00 72.43 H new ATOM 0 HE2 PHE A 38 14.560 11.387 -3.073 1.00 52.33 H new ATOM 0 HZ PHE A 38 15.441 9.256 -2.210 1.00 33.13 H new ATOM 572 N LYS A 39 9.954 13.957 0.344 1.00 75.44 N ATOM 573 CA LYS A 39 10.170 15.391 0.196 1.00 63.24 C ATOM 574 C LYS A 39 10.974 15.943 1.368 1.00 2.52 C ATOM 575 O LYS A 39 11.956 16.661 1.178 1.00 43.11 O ATOM 576 CB LYS A 39 8.830 16.122 0.093 1.00 50.14 C ATOM 577 CG LYS A 39 8.655 16.892 -1.205 1.00 3.11 C ATOM 578 CD LYS A 39 7.729 18.084 -1.026 1.00 65.40 C ATOM 579 CE LYS A 39 7.800 19.028 -2.216 1.00 43.21 C ATOM 580 NZ LYS A 39 6.893 20.198 -2.051 1.00 21.52 N ATOM 0 H LYS A 39 8.978 13.669 0.270 1.00 75.44 H new ATOM 0 HA LYS A 39 10.737 15.555 -0.720 1.00 63.24 H new ATOM 0 HB2 LYS A 39 8.022 15.397 0.187 1.00 50.14 H new ATOM 0 HB3 LYS A 39 8.737 16.813 0.931 1.00 50.14 H new ATOM 0 HG2 LYS A 39 9.627 17.235 -1.559 1.00 3.11 H new ATOM 0 HG3 LYS A 39 8.252 16.229 -1.971 1.00 3.11 H new ATOM 0 HD2 LYS A 39 6.705 17.734 -0.898 1.00 65.40 H new ATOM 0 HD3 LYS A 39 7.998 18.622 -0.117 1.00 65.40 H new ATOM 0 HE2 LYS A 39 8.825 19.378 -2.341 1.00 43.21 H new ATOM 0 HE3 LYS A 39 7.534 18.488 -3.125 1.00 43.21 H new ATOM 0 HZ1 LYS A 39 6.971 20.817 -2.883 1.00 21.52 H new ATOM 0 HZ2 LYS A 39 5.912 19.866 -1.957 1.00 21.52 H new ATOM 0 HZ3 LYS A 39 7.162 20.729 -1.198 1.00 21.52 H new ATOM 594 N LYS A 40 10.552 15.604 2.581 1.00 20.34 N ATOM 595 CA LYS A 40 11.234 16.063 3.786 1.00 54.03 C ATOM 596 C LYS A 40 12.647 15.495 3.861 1.00 43.21 C ATOM 597 O LYS A 40 13.612 16.230 4.073 1.00 1.41 O ATOM 598 CB LYS A 40 10.442 15.656 5.031 1.00 43.31 C ATOM 599 CG LYS A 40 9.246 16.550 5.310 1.00 4.04 C ATOM 600 CD LYS A 40 8.080 16.223 4.393 1.00 12.42 C ATOM 601 CE LYS A 40 6.777 16.804 4.921 1.00 53.35 C ATOM 602 NZ LYS A 40 5.686 16.726 3.910 1.00 14.01 N ATOM 0 H LYS A 40 9.740 15.012 2.756 1.00 20.34 H new ATOM 0 HA LYS A 40 11.300 17.150 3.744 1.00 54.03 H new ATOM 0 HB2 LYS A 40 10.097 14.629 4.912 1.00 43.31 H new ATOM 0 HB3 LYS A 40 11.106 15.672 5.895 1.00 43.31 H new ATOM 0 HG2 LYS A 40 8.937 16.433 6.349 1.00 4.04 H new ATOM 0 HG3 LYS A 40 9.532 17.594 5.178 1.00 4.04 H new ATOM 0 HD2 LYS A 40 8.278 16.617 3.396 1.00 12.42 H new ATOM 0 HD3 LYS A 40 7.984 15.142 4.295 1.00 12.42 H new ATOM 0 HE2 LYS A 40 6.478 16.266 5.821 1.00 53.35 H new ATOM 0 HE3 LYS A 40 6.933 17.844 5.208 1.00 53.35 H new ATOM 0 HZ1 LYS A 40 4.815 17.132 4.307 1.00 14.01 H new ATOM 0 HZ2 LYS A 40 5.961 17.260 3.061 1.00 14.01 H new ATOM 0 HZ3 LYS A 40 5.520 15.732 3.655 1.00 14.01 H new ATOM 616 N CYS A 41 12.763 14.183 3.684 1.00 3.34 N ATOM 617 CA CYS A 41 14.059 13.516 3.731 1.00 11.51 C ATOM 618 C CYS A 41 15.020 14.123 2.712 1.00 34.41 C ATOM 619 O CYS A 41 16.227 14.179 2.941 1.00 4.23 O ATOM 620 CB CYS A 41 13.895 12.019 3.466 1.00 72.33 C ATOM 621 SG CYS A 41 15.468 11.119 3.284 1.00 45.12 S ATOM 0 H CYS A 41 11.975 13.560 3.507 1.00 3.34 H new ATOM 0 HA CYS A 41 14.477 13.658 4.728 1.00 11.51 H new ATOM 0 HB2 CYS A 41 13.328 11.576 4.285 1.00 72.33 H new ATOM 0 HB3 CYS A 41 13.305 11.884 2.560 1.00 72.33 H new ATOM 626 N GLN A 42 14.473 14.574 1.588 1.00 43.03 N ATOM 627 CA GLN A 42 15.282 15.175 0.534 1.00 40.41 C ATOM 628 C GLN A 42 15.958 16.450 1.027 1.00 2.31 C ATOM 629 O GLN A 42 17.109 16.726 0.687 1.00 71.20 O ATOM 630 CB GLN A 42 14.417 15.483 -0.689 1.00 54.32 C ATOM 631 CG GLN A 42 14.238 14.297 -1.622 1.00 70.35 C ATOM 632 CD GLN A 42 13.739 14.704 -2.995 1.00 34.52 C ATOM 633 OE1 GLN A 42 12.636 15.233 -3.135 1.00 33.10 O ATOM 634 NE2 GLN A 42 14.550 14.458 -4.017 1.00 52.10 N ATOM 0 H GLN A 42 13.474 14.535 1.384 1.00 43.03 H new ATOM 0 HA GLN A 42 16.056 14.461 0.253 1.00 40.41 H new ATOM 0 HB2 GLN A 42 13.437 15.822 -0.354 1.00 54.32 H new ATOM 0 HB3 GLN A 42 14.867 16.306 -1.244 1.00 54.32 H new ATOM 0 HG2 GLN A 42 15.189 13.774 -1.726 1.00 70.35 H new ATOM 0 HG3 GLN A 42 13.534 13.593 -1.178 1.00 70.35 H new ATOM 0 HE21 GLN A 42 15.456 14.018 -3.855 1.00 52.10 H new ATOM 0 HE22 GLN A 42 14.267 14.709 -4.964 1.00 52.10 H new ATOM 643 N ASP A 43 15.236 17.224 1.830 1.00 42.43 N ATOM 644 CA ASP A 43 15.767 18.470 2.371 1.00 54.54 C ATOM 645 C ASP A 43 16.877 18.196 3.380 1.00 64.35 C ATOM 646 O ASP A 43 17.856 18.939 3.459 1.00 65.11 O ATOM 647 CB ASP A 43 14.650 19.281 3.031 1.00 61.03 C ATOM 648 CG ASP A 43 15.063 20.712 3.313 1.00 52.32 C ATOM 649 OD1 ASP A 43 15.952 21.225 2.601 1.00 51.10 O ATOM 650 OD2 ASP A 43 14.496 21.320 4.245 1.00 60.13 O ATOM 0 H ASP A 43 14.282 17.011 2.121 1.00 42.43 H new ATOM 0 HA ASP A 43 16.186 19.046 1.546 1.00 54.54 H new ATOM 0 HB2 ASP A 43 13.773 19.280 2.384 1.00 61.03 H new ATOM 0 HB3 ASP A 43 14.358 18.799 3.964 1.00 61.03 H new ATOM 655 N LEU A 44 16.718 17.125 4.149 1.00 25.24 N ATOM 656 CA LEU A 44 17.707 16.752 5.155 1.00 65.12 C ATOM 657 C LEU A 44 19.060 16.469 4.509 1.00 3.04 C ATOM 658 O LEU A 44 20.084 17.013 4.925 1.00 43.34 O ATOM 659 CB LEU A 44 17.234 15.523 5.933 1.00 0.01 C ATOM 660 CG LEU A 44 15.843 15.621 6.561 1.00 61.24 C ATOM 661 CD1 LEU A 44 15.515 14.352 7.333 1.00 44.24 C ATOM 662 CD2 LEU A 44 15.752 16.839 7.469 1.00 62.52 C ATOM 0 H LEU A 44 15.914 16.499 4.096 1.00 25.24 H new ATOM 0 HA LEU A 44 17.821 17.589 5.844 1.00 65.12 H new ATOM 0 HB2 LEU A 44 17.248 14.665 5.261 1.00 0.01 H new ATOM 0 HB3 LEU A 44 17.955 15.319 6.725 1.00 0.01 H new ATOM 0 HG LEU A 44 15.111 15.734 5.761 1.00 61.24 H new ATOM 0 HD11 LEU A 44 14.522 14.440 7.773 1.00 44.24 H new ATOM 0 HD12 LEU A 44 15.538 13.498 6.656 1.00 44.24 H new ATOM 0 HD13 LEU A 44 16.250 14.207 8.124 1.00 44.24 H new ATOM 0 HD21 LEU A 44 14.755 16.893 7.907 1.00 62.52 H new ATOM 0 HD22 LEU A 44 16.494 16.757 8.264 1.00 62.52 H new ATOM 0 HD23 LEU A 44 15.942 17.741 6.888 1.00 62.52 H new ATOM 674 N LEU A 45 19.057 15.616 3.491 1.00 41.43 N ATOM 675 CA LEU A 45 20.284 15.263 2.785 1.00 30.42 C ATOM 676 C LEU A 45 20.783 16.431 1.941 1.00 2.14 C ATOM 677 O LEU A 45 21.980 16.554 1.678 1.00 71.31 O ATOM 678 CB LEU A 45 20.050 14.040 1.896 1.00 10.02 C ATOM 679 CG LEU A 45 19.615 12.762 2.614 1.00 71.32 C ATOM 680 CD1 LEU A 45 19.285 11.671 1.607 1.00 33.42 C ATOM 681 CD2 LEU A 45 20.699 12.294 3.574 1.00 72.11 C ATOM 0 H LEU A 45 18.219 15.156 3.136 1.00 41.43 H new ATOM 0 HA LEU A 45 21.045 15.025 3.528 1.00 30.42 H new ATOM 0 HB2 LEU A 45 19.291 14.294 1.156 1.00 10.02 H new ATOM 0 HB3 LEU A 45 20.970 13.831 1.350 1.00 10.02 H new ATOM 0 HG LEU A 45 18.716 12.980 3.191 1.00 71.32 H new ATOM 0 HD11 LEU A 45 18.977 10.769 2.136 1.00 33.42 H new ATOM 0 HD12 LEU A 45 18.475 12.006 0.960 1.00 33.42 H new ATOM 0 HD13 LEU A 45 20.166 11.455 1.003 1.00 33.42 H new ATOM 0 HD21 LEU A 45 20.372 11.383 4.076 1.00 72.11 H new ATOM 0 HD22 LEU A 45 21.615 12.093 3.018 1.00 72.11 H new ATOM 0 HD23 LEU A 45 20.887 13.070 4.316 1.00 72.11 H new ATOM 693 N HIS A 46 19.859 17.289 1.522 1.00 75.02 N ATOM 694 CA HIS A 46 20.205 18.450 0.710 1.00 42.11 C ATOM 695 C HIS A 46 20.124 19.732 1.533 1.00 43.20 C ATOM 696 O HIS A 46 19.487 20.704 1.125 1.00 70.20 O ATOM 697 CB HIS A 46 19.276 18.548 -0.501 1.00 4.03 C ATOM 698 CG HIS A 46 19.879 19.279 -1.660 1.00 42.44 C ATOM 699 ND1 HIS A 46 20.933 20.159 -1.530 1.00 23.30 N ATOM 700 CD2 HIS A 46 19.571 19.257 -2.978 1.00 72.22 C ATOM 701 CE1 HIS A 46 21.246 20.647 -2.717 1.00 62.31 C ATOM 702 NE2 HIS A 46 20.435 20.115 -3.613 1.00 75.02 N ATOM 0 H HIS A 46 18.864 17.202 1.731 1.00 75.02 H new ATOM 0 HA HIS A 46 21.231 18.326 0.362 1.00 42.11 H new ATOM 0 HB2 HIS A 46 19.000 17.543 -0.820 1.00 4.03 H new ATOM 0 HB3 HIS A 46 18.356 19.051 -0.203 1.00 4.03 H new ATOM 0 HD2 HIS A 46 18.791 18.673 -3.444 1.00 72.22 H new ATOM 0 HE1 HIS A 46 22.032 21.360 -2.920 1.00 62.31 H new ATOM 0 HE2 HIS A 46 20.448 20.310 -4.614 1.00 75.02 H new TER 710 HIS A 46