USER MOD reduce.3.24.130724 H: found=0, std=0, add=561, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 560 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 66 ASN : amide:sc= -0.252 K(o=0.66,f=-12!) USER MOD Set 1.2: A 70 THR OG1 : rot 180:sc= 0.913 USER MOD Set 2.1: A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 58 LYS NZ :NH3+ 159:sc= -0.762 (180deg=-1.48) USER MOD Set 3.1: A 29 THR OG1 : rot 180:sc= 0.578 USER MOD Set 3.2: A 30 SER OG : rot 114:sc= 1.24 USER MOD Set 3.3: A 33 GLN : amide:sc= 0.996 K(o=2.8,f=-3.5) USER MOD Set 4.1: A 10 TYR OH : rot 180:sc= 0.648 USER MOD Set 4.2: A 12 TYR OH : rot 81:sc= 0.724 USER MOD Single : A 4 SER OG : rot 180:sc= -0.0016 USER MOD Single : A 7 GLN : amide:sc= -0.54 X(o=-0.54,f=-1) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0127 F(o=-0.52,f=-0.013) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN :FLIP amide:sc= -2.6! F(o=-3.3,f=-2.6!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0569 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0114 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.329 X(o=-0.33,f=-0.75) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.193 K(o=-0.19,f=-3.2!) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0.0738 USER MOD Single : A 74 SER OG : rot 180:sc= 0.0307 USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N PRO A 3 0.253 4.347 -2.949 1.00 22.24 N ATOM 25 CA PRO A 3 0.013 5.791 -3.016 1.00 51.53 C ATOM 26 C PRO A 3 -1.401 6.164 -2.585 1.00 21.02 C ATOM 27 O PRO A 3 -2.374 5.549 -3.017 1.00 25.42 O ATOM 28 CB PRO A 3 0.225 6.117 -4.497 1.00 52.33 C ATOM 29 CG PRO A 3 -0.060 4.841 -5.210 1.00 61.01 C ATOM 30 CD PRO A 3 0.384 3.742 -4.285 1.00 71.24 C ATOM 0 HA PRO A 3 0.670 6.345 -2.345 1.00 51.53 H new ATOM 0 HB2 PRO A 3 -0.443 6.913 -4.827 1.00 52.33 H new ATOM 0 HB3 PRO A 3 1.243 6.457 -4.686 1.00 52.33 H new ATOM 0 HG2 PRO A 3 -1.121 4.752 -5.441 1.00 61.01 H new ATOM 0 HG3 PRO A 3 0.477 4.795 -6.157 1.00 61.01 H new ATOM 0 HD2 PRO A 3 -0.240 2.854 -4.387 1.00 71.24 H new ATOM 0 HD3 PRO A 3 1.410 3.435 -4.488 1.00 71.24 H new ATOM 38 N SER A 4 -1.506 7.176 -1.729 1.00 53.30 N ATOM 39 CA SER A 4 -2.801 7.629 -1.236 1.00 1.23 C ATOM 40 C SER A 4 -2.778 9.127 -0.944 1.00 70.21 C ATOM 41 O SER A 4 -1.752 9.786 -1.107 1.00 72.45 O ATOM 42 CB SER A 4 -3.188 6.858 0.028 1.00 45.22 C ATOM 43 OG SER A 4 -3.280 5.468 -0.231 1.00 21.10 O ATOM 0 H SER A 4 -0.710 7.697 -1.363 1.00 53.30 H new ATOM 0 HA SER A 4 -3.543 7.439 -2.011 1.00 1.23 H new ATOM 0 HB2 SER A 4 -2.448 7.038 0.808 1.00 45.22 H new ATOM 0 HB3 SER A 4 -4.143 7.225 0.404 1.00 45.22 H new ATOM 0 HG SER A 4 -3.527 4.997 0.592 1.00 21.10 H new ATOM 49 N ALA A 5 -3.917 9.657 -0.513 1.00 44.51 N ATOM 50 CA ALA A 5 -4.028 11.076 -0.195 1.00 71.53 C ATOM 51 C ALA A 5 -2.978 11.493 0.827 1.00 64.50 C ATOM 52 O ALA A 5 -2.583 12.658 0.885 1.00 75.23 O ATOM 53 CB ALA A 5 -5.424 11.394 0.319 1.00 50.33 C ATOM 0 H ALA A 5 -4.777 9.126 -0.376 1.00 44.51 H new ATOM 0 HA ALA A 5 -3.852 11.643 -1.109 1.00 71.53 H new ATOM 0 HB1 ALA A 5 -5.493 12.457 0.552 1.00 50.33 H new ATOM 0 HB2 ALA A 5 -6.159 11.142 -0.445 1.00 50.33 H new ATOM 0 HB3 ALA A 5 -5.622 10.811 1.219 1.00 50.33 H new ATOM 59 N ASP A 6 -2.528 10.536 1.631 1.00 73.12 N ATOM 60 CA ASP A 6 -1.522 10.806 2.652 1.00 73.34 C ATOM 61 C ASP A 6 -0.175 11.132 2.015 1.00 50.31 C ATOM 62 O ASP A 6 0.650 11.826 2.608 1.00 61.44 O ATOM 63 CB ASP A 6 -1.379 9.605 3.587 1.00 32.21 C ATOM 64 CG ASP A 6 -0.660 9.956 4.876 1.00 10.24 C ATOM 65 OD1 ASP A 6 -1.223 10.729 5.677 1.00 72.44 O ATOM 66 OD2 ASP A 6 0.466 9.457 5.081 1.00 60.32 O1- ATOM 0 H ASP A 6 -2.844 9.567 1.596 1.00 73.12 H new ATOM 0 HA ASP A 6 -1.850 11.670 3.230 1.00 73.34 H new ATOM 0 HB2 ASP A 6 -2.368 9.211 3.822 1.00 32.21 H new ATOM 0 HB3 ASP A 6 -0.834 8.812 3.075 1.00 32.21 H new ATOM 71 N GLN A 7 0.039 10.627 0.804 1.00 61.34 N ATOM 72 CA GLN A 7 1.287 10.865 0.088 1.00 33.32 C ATOM 73 C GLN A 7 1.345 12.292 -0.446 1.00 30.12 C ATOM 74 O GLN A 7 2.424 12.867 -0.595 1.00 65.14 O ATOM 75 CB GLN A 7 1.435 9.870 -1.064 1.00 3.44 C ATOM 76 CG GLN A 7 1.822 8.470 -0.614 1.00 3.33 C ATOM 77 CD GLN A 7 3.130 8.446 0.154 1.00 3.22 C ATOM 78 OE1 GLN A 7 3.155 8.672 1.364 1.00 64.11 O ATOM 79 NE2 GLN A 7 4.223 8.170 -0.547 1.00 43.14 N ATOM 0 H GLN A 7 -0.635 10.051 0.299 1.00 61.34 H new ATOM 0 HA GLN A 7 2.111 10.725 0.788 1.00 33.32 H new ATOM 0 HB2 GLN A 7 0.494 9.819 -1.612 1.00 3.44 H new ATOM 0 HB3 GLN A 7 2.189 10.241 -1.758 1.00 3.44 H new ATOM 0 HG2 GLN A 7 1.029 8.061 0.013 1.00 3.33 H new ATOM 0 HG3 GLN A 7 1.905 7.822 -1.486 1.00 3.33 H new ATOM 0 HE21 GLN A 7 4.154 7.989 -1.549 1.00 43.14 H new ATOM 0 HE22 GLN A 7 5.131 8.139 -0.084 1.00 43.14 H new ATOM 88 N VAL A 8 0.178 12.859 -0.735 1.00 11.23 N ATOM 89 CA VAL A 8 0.096 14.220 -1.251 1.00 70.32 C ATOM 90 C VAL A 8 -0.147 15.221 -0.127 1.00 51.41 C ATOM 91 O VAL A 8 -0.673 16.311 -0.357 1.00 2.43 O ATOM 92 CB VAL A 8 -1.027 14.356 -2.297 1.00 23.21 C ATOM 93 CG1 VAL A 8 -0.716 13.518 -3.527 1.00 70.42 C ATOM 94 CG2 VAL A 8 -2.367 13.959 -1.695 1.00 21.21 C ATOM 0 H VAL A 8 -0.724 12.397 -0.620 1.00 11.23 H new ATOM 0 HA VAL A 8 1.053 14.437 -1.725 1.00 70.32 H new ATOM 0 HB VAL A 8 -1.088 15.400 -2.605 1.00 23.21 H new ATOM 0 HG11 VAL A 8 -1.520 13.627 -4.254 1.00 70.42 H new ATOM 0 HG12 VAL A 8 0.221 13.855 -3.969 1.00 70.42 H new ATOM 0 HG13 VAL A 8 -0.626 12.470 -3.240 1.00 70.42 H new ATOM 0 HG21 VAL A 8 -3.149 14.061 -2.448 1.00 21.21 H new ATOM 0 HG22 VAL A 8 -2.322 12.924 -1.357 1.00 21.21 H new ATOM 0 HG23 VAL A 8 -2.592 14.607 -0.848 1.00 21.21 H new ATOM 104 N ARG A 9 0.241 14.845 1.086 1.00 23.24 N ATOM 105 CA ARG A 9 0.065 15.710 2.246 1.00 13.23 C ATOM 106 C ARG A 9 1.116 16.816 2.264 1.00 52.15 C ATOM 107 O ARG A 9 1.960 16.899 1.371 1.00 24.40 O ATOM 108 CB ARG A 9 0.148 14.892 3.537 1.00 64.10 C ATOM 109 CG ARG A 9 -1.155 14.200 3.904 1.00 33.12 C ATOM 110 CD ARG A 9 -2.195 15.196 4.395 1.00 30.54 C ATOM 111 NE ARG A 9 -3.195 14.563 5.250 1.00 63.31 N ATOM 112 CZ ARG A 9 -4.214 13.847 4.785 1.00 44.51 C ATOM 113 NH1 ARG A 9 -4.365 13.674 3.479 1.00 13.12 N1+ ATOM 114 NH2 ARG A 9 -5.085 13.304 5.628 1.00 52.12 N ATOM 0 H ARG A 9 0.679 13.947 1.292 1.00 23.24 H new ATOM 0 HA ARG A 9 -0.921 16.170 2.178 1.00 13.23 H new ATOM 0 HB2 ARG A 9 0.931 14.141 3.432 1.00 64.10 H new ATOM 0 HB3 ARG A 9 0.444 15.549 4.355 1.00 64.10 H new ATOM 0 HG2 ARG A 9 -1.542 13.666 3.036 1.00 33.12 H new ATOM 0 HG3 ARG A 9 -0.968 13.456 4.678 1.00 33.12 H new ATOM 0 HD2 ARG A 9 -1.700 15.995 4.946 1.00 30.54 H new ATOM 0 HD3 ARG A 9 -2.688 15.657 3.539 1.00 30.54 H new ATOM 0 HE ARG A 9 -3.107 14.676 6.260 1.00 63.31 H new ATOM 0 HH11 ARG A 9 -3.699 14.091 2.829 1.00 13.12 H new ATOM 0 HH12 ARG A 9 -5.148 13.124 3.124 1.00 13.12 H new ATOM 0 HH21 ARG A 9 -4.972 13.436 6.633 1.00 52.12 H new ATOM 0 HH22 ARG A 9 -5.867 12.755 5.270 1.00 52.12 H new ATOM 128 N TYR A 10 1.060 17.662 3.288 1.00 14.33 N ATOM 129 CA TYR A 10 2.006 18.763 3.421 1.00 71.55 C ATOM 130 C TYR A 10 2.396 18.973 4.881 1.00 52.43 C ATOM 131 O TYR A 10 1.703 18.520 5.791 1.00 74.35 O ATOM 132 CB TYR A 10 1.404 20.050 2.853 1.00 34.44 C ATOM 133 CG TYR A 10 0.263 20.601 3.678 1.00 40.24 C ATOM 134 CD1 TYR A 10 0.503 21.418 4.773 1.00 21.35 C ATOM 135 CD2 TYR A 10 -1.058 20.301 3.360 1.00 40.41 C ATOM 136 CE1 TYR A 10 -0.537 21.923 5.531 1.00 1.11 C ATOM 137 CE2 TYR A 10 -2.103 20.802 4.111 1.00 61.22 C ATOM 138 CZ TYR A 10 -1.839 21.613 5.194 1.00 2.14 C ATOM 139 OH TYR A 10 -2.878 22.112 5.945 1.00 11.10 O ATOM 0 H TYR A 10 0.370 17.606 4.037 1.00 14.33 H new ATOM 0 HA TYR A 10 2.903 18.508 2.857 1.00 71.55 H new ATOM 0 HB2 TYR A 10 2.186 20.806 2.780 1.00 34.44 H new ATOM 0 HB3 TYR A 10 1.050 19.859 1.840 1.00 34.44 H new ATOM 0 HD1 TYR A 10 1.521 21.664 5.038 1.00 21.35 H new ATOM 0 HD2 TYR A 10 -1.269 19.666 2.512 1.00 40.41 H new ATOM 0 HE1 TYR A 10 -0.332 22.556 6.382 1.00 1.11 H new ATOM 0 HE2 TYR A 10 -3.123 20.559 3.851 1.00 61.22 H new ATOM 0 HH TYR A 10 -3.729 21.800 5.573 1.00 11.10 H new ATOM 149 N ASN A 11 3.511 19.663 5.095 1.00 42.23 N ATOM 150 CA ASN A 11 3.996 19.934 6.443 1.00 42.31 C ATOM 151 C ASN A 11 4.160 21.433 6.672 1.00 20.03 C ATOM 152 O ASN A 11 4.600 22.163 5.784 1.00 44.41 O ATOM 153 CB ASN A 11 5.329 19.221 6.682 1.00 13.35 C ATOM 154 CG ASN A 11 6.030 19.710 7.934 1.00 32.15 C ATOM 155 OD1 ASN A 11 7.182 20.345 7.757 1.00 50.24 O flip ATOM 156 ND2 ASN A 11 5.540 19.519 9.048 1.00 62.24 N flip ATOM 0 H ASN A 11 4.096 20.045 4.352 1.00 42.23 H new ATOM 0 HA ASN A 11 3.258 19.555 7.150 1.00 42.31 H new ATOM 0 HB2 ASN A 11 5.155 18.148 6.762 1.00 13.35 H new ATOM 0 HB3 ASN A 11 5.980 19.375 5.821 1.00 13.35 H new ATOM 0 HD21 ASN A 11 4.652 19.026 9.137 1.00 62.24 H new ATOM 0 HD22 ASN A 11 6.023 19.854 9.882 1.00 62.24 H new ATOM 163 N TYR A 12 3.803 21.885 7.869 1.00 45.02 N ATOM 164 CA TYR A 12 3.909 23.298 8.216 1.00 72.31 C ATOM 165 C TYR A 12 5.361 23.691 8.464 1.00 31.24 C ATOM 166 O TYR A 12 6.017 23.156 9.359 1.00 51.10 O ATOM 167 CB TYR A 12 3.065 23.605 9.454 1.00 11.32 C ATOM 168 CG TYR A 12 1.576 23.569 9.197 1.00 4.11 C ATOM 169 CD1 TYR A 12 0.970 24.505 8.367 1.00 5.04 C ATOM 170 CD2 TYR A 12 0.773 22.598 9.782 1.00 12.20 C ATOM 171 CE1 TYR A 12 -0.390 24.475 8.130 1.00 33.01 C ATOM 172 CE2 TYR A 12 -0.588 22.559 9.550 1.00 33.51 C ATOM 173 CZ TYR A 12 -1.165 23.500 8.722 1.00 53.13 C ATOM 174 OH TYR A 12 -2.520 23.467 8.489 1.00 31.24 O ATOM 0 H TYR A 12 3.438 21.294 8.616 1.00 45.02 H new ATOM 0 HA TYR A 12 3.534 23.882 7.376 1.00 72.31 H new ATOM 0 HB2 TYR A 12 3.307 22.885 10.236 1.00 11.32 H new ATOM 0 HB3 TYR A 12 3.336 24.591 9.833 1.00 11.32 H new ATOM 0 HD1 TYR A 12 1.573 25.269 7.899 1.00 5.04 H new ATOM 0 HD2 TYR A 12 1.221 21.860 10.430 1.00 12.20 H new ATOM 0 HE1 TYR A 12 -0.845 25.212 7.484 1.00 33.01 H new ATOM 0 HE2 TYR A 12 -1.197 21.797 10.014 1.00 33.51 H new ATOM 0 HH TYR A 12 -2.693 23.032 7.628 1.00 31.24 H new ATOM 184 N THR A 13 5.859 24.632 7.668 1.00 52.44 N ATOM 185 CA THR A 13 7.234 25.097 7.800 1.00 21.44 C ATOM 186 C THR A 13 7.298 26.619 7.825 1.00 1.51 C ATOM 187 O THR A 13 6.312 27.296 7.537 1.00 61.40 O ATOM 188 CB THR A 13 8.117 24.576 6.650 1.00 0.51 C ATOM 189 OG1 THR A 13 7.721 25.182 5.415 1.00 12.51 O ATOM 190 CG2 THR A 13 8.014 23.062 6.533 1.00 33.31 C ATOM 0 H THR A 13 5.330 25.087 6.924 1.00 52.44 H new ATOM 0 HA THR A 13 7.612 24.704 8.744 1.00 21.44 H new ATOM 0 HB THR A 13 9.152 24.839 6.868 1.00 0.51 H new ATOM 0 HG1 THR A 13 8.288 24.847 4.689 1.00 12.51 H new ATOM 0 HG21 THR A 13 8.646 22.717 5.715 1.00 33.31 H new ATOM 0 HG22 THR A 13 8.343 22.602 7.465 1.00 33.31 H new ATOM 0 HG23 THR A 13 6.979 22.782 6.336 1.00 33.31 H new ATOM 198 N GLU A 14 8.466 27.153 8.170 1.00 33.12 N ATOM 199 CA GLU A 14 8.657 28.597 8.232 1.00 45.32 C ATOM 200 C GLU A 14 9.253 29.123 6.929 1.00 72.14 C ATOM 201 O GLU A 14 10.049 28.445 6.279 1.00 2.41 O ATOM 202 CB GLU A 14 9.567 28.963 9.407 1.00 43.44 C ATOM 203 CG GLU A 14 8.929 29.925 10.394 1.00 35.42 C ATOM 204 CD GLU A 14 9.910 30.431 11.433 1.00 64.44 C ATOM 205 OE1 GLU A 14 11.008 29.844 11.547 1.00 12.22 O ATOM 206 OE2 GLU A 14 9.582 31.411 12.132 1.00 31.43 O1- ATOM 0 H GLU A 14 9.293 26.607 8.411 1.00 33.12 H new ATOM 0 HA GLU A 14 7.682 29.061 8.379 1.00 45.32 H new ATOM 0 HB2 GLU A 14 9.851 28.052 9.933 1.00 43.44 H new ATOM 0 HB3 GLU A 14 10.484 29.407 9.021 1.00 43.44 H new ATOM 0 HG2 GLU A 14 8.511 30.773 9.851 1.00 35.42 H new ATOM 0 HG3 GLU A 14 8.099 29.428 10.896 1.00 35.42 H new ATOM 213 N LEU A 15 8.861 30.336 6.555 1.00 31.01 N ATOM 214 CA LEU A 15 9.355 30.955 5.330 1.00 75.52 C ATOM 215 C LEU A 15 10.254 32.146 5.645 1.00 52.53 C ATOM 216 O LEU A 15 10.194 32.731 6.727 1.00 52.44 O ATOM 217 CB LEU A 15 8.185 31.402 4.452 1.00 45.14 C ATOM 218 CG LEU A 15 7.552 30.321 3.575 1.00 61.13 C ATOM 219 CD1 LEU A 15 6.180 30.762 3.091 1.00 24.13 C ATOM 220 CD2 LEU A 15 8.456 29.995 2.395 1.00 34.00 C ATOM 0 H LEU A 15 8.203 30.910 7.082 1.00 31.01 H new ATOM 0 HA LEU A 15 9.943 30.213 4.790 1.00 75.52 H new ATOM 0 HB2 LEU A 15 7.411 31.818 5.097 1.00 45.14 H new ATOM 0 HB3 LEU A 15 8.529 32.210 3.806 1.00 45.14 H new ATOM 0 HG LEU A 15 7.430 29.419 4.175 1.00 61.13 H new ATOM 0 HD11 LEU A 15 5.745 29.980 2.468 1.00 24.13 H new ATOM 0 HD12 LEU A 15 5.533 30.945 3.949 1.00 24.13 H new ATOM 0 HD13 LEU A 15 6.277 31.678 2.508 1.00 24.13 H new ATOM 0 HD21 LEU A 15 7.990 29.224 1.782 1.00 34.00 H new ATOM 0 HD22 LEU A 15 8.609 30.892 1.795 1.00 34.00 H new ATOM 0 HD23 LEU A 15 9.417 29.635 2.762 1.00 34.00 H new ATOM 232 N PRO A 16 11.105 32.518 4.678 1.00 52.33 N ATOM 233 CA PRO A 16 12.031 33.646 4.828 1.00 73.22 C ATOM 234 C PRO A 16 11.309 34.989 4.846 1.00 42.24 C ATOM 235 O PRO A 16 11.919 36.027 5.094 1.00 30.55 O ATOM 236 CB PRO A 16 12.928 33.534 3.593 1.00 54.14 C ATOM 237 CG PRO A 16 12.097 32.818 2.585 1.00 53.42 C ATOM 238 CD PRO A 16 11.230 31.867 3.363 1.00 70.53 C ATOM 0 HA PRO A 16 12.576 33.605 5.771 1.00 73.22 H new ATOM 0 HB2 PRO A 16 13.229 34.517 3.232 1.00 54.14 H new ATOM 0 HB3 PRO A 16 13.842 32.983 3.816 1.00 54.14 H new ATOM 0 HG2 PRO A 16 11.490 33.518 2.011 1.00 53.42 H new ATOM 0 HG3 PRO A 16 12.724 32.281 1.873 1.00 53.42 H new ATOM 0 HD2 PRO A 16 10.258 31.729 2.889 1.00 70.53 H new ATOM 0 HD3 PRO A 16 11.687 30.881 3.444 1.00 70.53 H new ATOM 246 N ASN A 17 10.007 34.959 4.579 1.00 3.13 N ATOM 247 CA ASN A 17 9.203 36.176 4.563 1.00 21.43 C ATOM 248 C ASN A 17 8.507 36.386 5.905 1.00 30.55 C ATOM 249 O ASN A 17 7.832 37.391 6.116 1.00 12.42 O ATOM 250 CB ASN A 17 8.165 36.111 3.442 1.00 30.03 C ATOM 251 CG ASN A 17 7.689 34.697 3.176 1.00 50.24 C ATOM 252 OD1 ASN A 17 6.607 34.301 3.836 1.00 12.44 O flip ATOM 253 ND2 ASN A 17 8.287 33.967 2.385 1.00 24.23 N flip ATOM 0 H ASN A 17 9.487 34.107 4.371 1.00 3.13 H new ATOM 0 HA ASN A 17 9.869 37.020 4.384 1.00 21.43 H new ATOM 0 HB2 ASN A 17 7.311 36.735 3.705 1.00 30.03 H new ATOM 0 HB3 ASN A 17 8.594 36.525 2.529 1.00 30.03 H new ATOM 0 HD21 ASN A 17 9.115 34.312 1.899 1.00 24.23 H new ATOM 0 HD22 ASN A 17 7.955 33.018 2.216 1.00 24.23 H new ATOM 260 N GLY A 18 8.679 35.427 6.811 1.00 75.24 N ATOM 261 CA GLY A 18 8.062 35.525 8.120 1.00 63.13 C ATOM 262 C GLY A 18 6.852 34.622 8.260 1.00 23.55 C ATOM 263 O GLY A 18 6.500 34.213 9.366 1.00 61.41 O ATOM 0 H GLY A 18 9.235 34.585 6.661 1.00 75.24 H new ATOM 0 HA2 GLY A 18 8.795 35.266 8.884 1.00 63.13 H new ATOM 0 HA3 GLY A 18 7.764 36.558 8.301 1.00 63.13 H new ATOM 267 N GLU A 19 6.213 34.312 7.137 1.00 64.42 N ATOM 268 CA GLU A 19 5.034 33.455 7.140 1.00 70.10 C ATOM 269 C GLU A 19 5.431 31.984 7.245 1.00 45.33 C ATOM 270 O GLU A 19 6.611 31.657 7.372 1.00 50.13 O ATOM 271 CB GLU A 19 4.207 33.682 5.873 1.00 2.11 C ATOM 272 CG GLU A 19 3.895 35.145 5.603 1.00 53.05 C ATOM 273 CD GLU A 19 2.407 35.429 5.578 1.00 73.31 C ATOM 274 OE1 GLU A 19 1.663 34.765 6.330 1.00 64.10 O ATOM 275 OE2 GLU A 19 1.985 36.316 4.807 1.00 52.10 O1- ATOM 0 H GLU A 19 6.492 34.642 6.213 1.00 64.42 H new ATOM 0 HA GLU A 19 4.430 33.714 8.010 1.00 70.10 H new ATOM 0 HB2 GLU A 19 4.746 33.271 5.019 1.00 2.11 H new ATOM 0 HB3 GLU A 19 3.271 33.129 5.956 1.00 2.11 H new ATOM 0 HG2 GLU A 19 4.366 35.760 6.370 1.00 53.05 H new ATOM 0 HG3 GLU A 19 4.333 35.436 4.648 1.00 53.05 H new ATOM 282 N TYR A 20 4.438 31.105 7.191 1.00 61.53 N ATOM 283 CA TYR A 20 4.681 29.671 7.282 1.00 34.14 C ATOM 284 C TYR A 20 4.674 29.027 5.899 1.00 55.31 C ATOM 285 O TYR A 20 5.712 28.590 5.399 1.00 31.44 O ATOM 286 CB TYR A 20 3.625 29.008 8.168 1.00 60.13 C ATOM 287 CG TYR A 20 4.065 28.834 9.605 1.00 60.13 C ATOM 288 CD1 TYR A 20 3.853 29.836 10.544 1.00 0.13 C ATOM 289 CD2 TYR A 20 4.690 27.665 10.024 1.00 15.40 C ATOM 290 CE1 TYR A 20 4.251 29.680 11.857 1.00 4.43 C ATOM 291 CE2 TYR A 20 5.093 27.501 11.335 1.00 61.50 C ATOM 292 CZ TYR A 20 4.872 28.512 12.248 1.00 52.13 C ATOM 293 OH TYR A 20 5.270 28.352 13.555 1.00 70.22 O ATOM 0 H TYR A 20 3.456 31.360 7.085 1.00 61.53 H new ATOM 0 HA TYR A 20 5.665 29.524 7.727 1.00 34.14 H new ATOM 0 HB2 TYR A 20 2.715 29.607 8.145 1.00 60.13 H new ATOM 0 HB3 TYR A 20 3.374 28.032 7.752 1.00 60.13 H new ATOM 0 HD1 TYR A 20 3.369 30.753 10.242 1.00 0.13 H new ATOM 0 HD2 TYR A 20 4.863 26.871 9.312 1.00 15.40 H new ATOM 0 HE1 TYR A 20 4.077 30.469 12.574 1.00 4.43 H new ATOM 0 HE2 TYR A 20 5.578 26.587 11.644 1.00 61.50 H new ATOM 0 HH TYR A 20 5.690 27.473 13.664 1.00 70.22 H new ATOM 303 N CYS A 21 3.499 28.975 5.282 1.00 45.41 N ATOM 304 CA CYS A 21 3.354 28.385 3.957 1.00 22.34 C ATOM 305 C CYS A 21 1.927 28.549 3.441 1.00 21.40 C ATOM 306 O CYS A 21 0.974 28.565 4.219 1.00 34.13 O ATOM 307 CB CYS A 21 3.729 26.902 3.991 1.00 14.31 C ATOM 308 SG CYS A 21 2.498 25.844 4.817 1.00 72.04 S ATOM 0 H CYS A 21 2.631 29.335 5.679 1.00 45.41 H new ATOM 0 HA CYS A 21 4.029 28.907 3.279 1.00 22.34 H new ATOM 0 HB2 CYS A 21 3.868 26.550 2.969 1.00 14.31 H new ATOM 0 HB3 CYS A 21 4.687 26.792 4.499 1.00 14.31 H new ATOM 313 N TYR A 22 1.790 28.672 2.125 1.00 73.41 N ATOM 314 CA TYR A 22 0.481 28.837 1.506 1.00 25.14 C ATOM 315 C TYR A 22 -0.182 27.483 1.265 1.00 21.32 C ATOM 316 O TYR A 22 0.373 26.619 0.584 1.00 14.24 O ATOM 317 CB TYR A 22 0.611 29.596 0.185 1.00 71.24 C ATOM 318 CG TYR A 22 0.723 31.094 0.357 1.00 53.20 C ATOM 319 CD1 TYR A 22 -0.151 31.785 1.187 1.00 71.22 C ATOM 320 CD2 TYR A 22 1.703 31.818 -0.311 1.00 33.03 C ATOM 321 CE1 TYR A 22 -0.052 33.153 1.347 1.00 43.51 C ATOM 322 CE2 TYR A 22 1.810 33.187 -0.156 1.00 75.54 C ATOM 323 CZ TYR A 22 0.930 33.850 0.673 1.00 12.31 C ATOM 324 OH TYR A 22 1.032 35.213 0.830 1.00 10.53 O ATOM 0 H TYR A 22 2.569 28.660 1.467 1.00 73.41 H new ATOM 0 HA TYR A 22 -0.146 29.412 2.188 1.00 25.14 H new ATOM 0 HB2 TYR A 22 1.490 29.233 -0.348 1.00 71.24 H new ATOM 0 HB3 TYR A 22 -0.255 29.374 -0.439 1.00 71.24 H new ATOM 0 HD1 TYR A 22 -0.921 31.243 1.716 1.00 71.22 H new ATOM 0 HD2 TYR A 22 2.393 31.302 -0.962 1.00 33.03 H new ATOM 0 HE1 TYR A 22 -0.740 33.675 1.996 1.00 43.51 H new ATOM 0 HE2 TYR A 22 2.579 33.735 -0.681 1.00 75.54 H new ATOM 0 HH TYR A 22 1.775 35.550 0.288 1.00 10.53 H new ATOM 334 N THR A 23 -1.375 27.306 1.825 1.00 31.22 N ATOM 335 CA THR A 23 -2.114 26.060 1.672 1.00 12.23 C ATOM 336 C THR A 23 -2.187 25.641 0.208 1.00 3.11 C ATOM 337 O THR A 23 -1.975 26.440 -0.703 1.00 50.51 O ATOM 338 CB THR A 23 -3.544 26.183 2.231 1.00 70.34 C ATOM 339 OG1 THR A 23 -3.968 27.549 2.195 1.00 51.01 O ATOM 340 CG2 THR A 23 -3.613 25.662 3.659 1.00 42.22 C ATOM 0 H THR A 23 -1.850 28.011 2.389 1.00 31.22 H new ATOM 0 HA THR A 23 -1.575 25.301 2.238 1.00 12.23 H new ATOM 0 HB THR A 23 -4.207 25.581 1.609 1.00 70.34 H new ATOM 0 HG1 THR A 23 -4.879 27.618 2.550 1.00 51.01 H new ATOM 0 HG21 THR A 23 -4.632 25.759 4.033 1.00 42.22 H new ATOM 0 HG22 THR A 23 -3.318 24.613 3.678 1.00 42.22 H new ATOM 0 HG23 THR A 23 -2.938 26.240 4.290 1.00 42.22 H new ATOM 348 N PRO A 24 -2.496 24.356 -0.026 1.00 10.51 N ATOM 349 CA PRO A 24 -2.605 23.801 -1.378 1.00 1.33 C ATOM 350 C PRO A 24 -3.824 24.331 -2.125 1.00 0.42 C ATOM 351 O PRO A 24 -4.808 24.748 -1.511 1.00 21.20 O ATOM 352 CB PRO A 24 -2.740 22.296 -1.134 1.00 42.41 C ATOM 353 CG PRO A 24 -3.315 22.185 0.236 1.00 13.41 C ATOM 354 CD PRO A 24 -2.761 23.346 1.013 1.00 22.44 C ATOM 0 HA PRO A 24 -1.751 24.071 -2.000 1.00 1.33 H new ATOM 0 HB2 PRO A 24 -3.390 21.831 -1.875 1.00 42.41 H new ATOM 0 HB3 PRO A 24 -1.774 21.796 -1.200 1.00 42.41 H new ATOM 0 HG2 PRO A 24 -4.404 22.220 0.206 1.00 13.41 H new ATOM 0 HG3 PRO A 24 -3.039 21.238 0.700 1.00 13.41 H new ATOM 0 HD2 PRO A 24 -3.472 23.709 1.755 1.00 22.44 H new ATOM 0 HD3 PRO A 24 -1.852 23.073 1.550 1.00 22.44 H new ATOM 362 N ARG A 25 -3.753 24.314 -3.451 1.00 41.50 N ATOM 363 CA ARG A 25 -4.853 24.794 -4.283 1.00 11.30 C ATOM 364 C ARG A 25 -5.078 26.288 -4.073 1.00 42.24 C ATOM 365 O ARG A 25 -6.145 26.814 -4.387 1.00 30.50 O ATOM 366 CB ARG A 25 -6.135 24.023 -3.962 1.00 71.35 C ATOM 367 CG ARG A 25 -6.499 22.985 -5.012 1.00 24.20 C ATOM 368 CD ARG A 25 -5.417 21.925 -5.146 1.00 13.12 C ATOM 369 NE ARG A 25 -4.437 22.270 -6.172 1.00 61.42 N ATOM 370 CZ ARG A 25 -4.696 22.240 -7.474 1.00 63.21 C ATOM 371 NH1 ARG A 25 -5.897 21.886 -7.908 1.00 60.40 N1+ ATOM 372 NH2 ARG A 25 -3.751 22.567 -8.348 1.00 31.52 N ATOM 0 H ARG A 25 -2.946 23.973 -3.974 1.00 41.50 H new ATOM 0 HA ARG A 25 -4.589 24.627 -5.327 1.00 11.30 H new ATOM 0 HB2 ARG A 25 -6.020 23.528 -2.998 1.00 71.35 H new ATOM 0 HB3 ARG A 25 -6.959 24.730 -3.861 1.00 71.35 H new ATOM 0 HG2 ARG A 25 -7.443 22.511 -4.744 1.00 24.20 H new ATOM 0 HG3 ARG A 25 -6.650 23.476 -5.973 1.00 24.20 H new ATOM 0 HD2 ARG A 25 -4.911 21.801 -4.189 1.00 13.12 H new ATOM 0 HD3 ARG A 25 -5.876 20.967 -5.391 1.00 13.12 H new ATOM 0 HE ARG A 25 -3.503 22.549 -5.872 1.00 61.42 H new ATOM 0 HH11 ARG A 25 -6.627 21.635 -7.241 1.00 60.40 H new ATOM 0 HH12 ARG A 25 -6.092 21.864 -8.909 1.00 60.40 H new ATOM 0 HH21 ARG A 25 -2.825 22.841 -8.019 1.00 31.52 H new ATOM 0 HH22 ARG A 25 -3.951 22.544 -9.348 1.00 31.52 H new ATOM 386 N ARG A 26 -4.067 26.966 -3.541 1.00 23.54 N ATOM 387 CA ARG A 26 -4.155 28.400 -3.289 1.00 14.21 C ATOM 388 C ARG A 26 -3.266 29.177 -4.255 1.00 22.51 C ATOM 389 O ARG A 26 -2.166 28.740 -4.591 1.00 34.12 O ATOM 390 CB ARG A 26 -3.753 28.710 -1.846 1.00 32.13 C ATOM 391 CG ARG A 26 -4.689 29.685 -1.150 1.00 14.42 C ATOM 392 CD ARG A 26 -4.075 31.074 -1.053 1.00 12.23 C ATOM 393 NE ARG A 26 -4.985 32.031 -0.431 1.00 53.14 N ATOM 394 CZ ARG A 26 -6.089 32.484 -1.015 1.00 71.13 C ATOM 395 NH1 ARG A 26 -6.418 32.066 -2.230 1.00 44.20 N1+ ATOM 396 NH2 ARG A 26 -6.866 33.355 -0.384 1.00 33.14 N ATOM 0 H ARG A 26 -3.176 26.545 -3.276 1.00 23.54 H new ATOM 0 HA ARG A 26 -5.188 28.709 -3.446 1.00 14.21 H new ATOM 0 HB2 ARG A 26 -3.723 27.780 -1.278 1.00 32.13 H new ATOM 0 HB3 ARG A 26 -2.743 29.121 -1.839 1.00 32.13 H new ATOM 0 HG2 ARG A 26 -5.631 29.740 -1.696 1.00 14.42 H new ATOM 0 HG3 ARG A 26 -4.921 29.318 -0.150 1.00 14.42 H new ATOM 0 HD2 ARG A 26 -3.152 31.023 -0.475 1.00 12.23 H new ATOM 0 HD3 ARG A 26 -3.808 31.423 -2.050 1.00 12.23 H new ATOM 0 HE ARG A 26 -4.761 32.371 0.504 1.00 53.14 H new ATOM 0 HH11 ARG A 26 -5.823 31.396 -2.717 1.00 44.20 H new ATOM 0 HH12 ARG A 26 -7.266 32.415 -2.677 1.00 44.20 H new ATOM 0 HH21 ARG A 26 -6.616 33.678 0.551 1.00 33.14 H new ATOM 0 HH22 ARG A 26 -7.713 33.702 -0.834 1.00 33.14 H new ATOM 410 N ARG A 27 -3.753 30.333 -4.698 1.00 50.31 N ATOM 411 CA ARG A 27 -3.005 31.170 -5.627 1.00 40.43 C ATOM 412 C ARG A 27 -1.711 31.669 -4.988 1.00 64.30 C ATOM 413 O ARG A 27 -1.737 32.417 -4.011 1.00 33.14 O ATOM 414 CB ARG A 27 -3.857 32.359 -6.074 1.00 5.30 C ATOM 415 CG ARG A 27 -3.082 33.398 -6.870 1.00 61.13 C ATOM 416 CD ARG A 27 -3.958 34.585 -7.236 1.00 24.42 C ATOM 417 NE ARG A 27 -4.290 35.401 -6.071 1.00 40.41 N ATOM 418 CZ ARG A 27 -5.090 36.461 -6.119 1.00 44.13 C ATOM 419 NH1 ARG A 27 -5.638 36.830 -7.269 1.00 21.21 N1+ ATOM 420 NH2 ARG A 27 -5.344 37.153 -5.015 1.00 21.32 N ATOM 0 H ARG A 27 -4.662 30.710 -4.428 1.00 50.31 H new ATOM 0 HA ARG A 27 -2.751 30.566 -6.498 1.00 40.43 H new ATOM 0 HB2 ARG A 27 -4.686 31.994 -6.680 1.00 5.30 H new ATOM 0 HB3 ARG A 27 -4.290 32.836 -5.195 1.00 5.30 H new ATOM 0 HG2 ARG A 27 -2.227 33.741 -6.287 1.00 61.13 H new ATOM 0 HG3 ARG A 27 -2.687 32.942 -7.778 1.00 61.13 H new ATOM 0 HD2 ARG A 27 -3.444 35.200 -7.975 1.00 24.42 H new ATOM 0 HD3 ARG A 27 -4.876 34.228 -7.702 1.00 24.42 H new ATOM 0 HE ARG A 27 -3.885 35.143 -5.171 1.00 40.41 H new ATOM 0 HH11 ARG A 27 -5.446 36.300 -8.119 1.00 21.21 H new ATOM 0 HH12 ARG A 27 -6.252 37.644 -7.304 1.00 21.21 H new ATOM 0 HH21 ARG A 27 -4.925 36.871 -4.129 1.00 21.32 H new ATOM 0 HH22 ARG A 27 -5.958 37.966 -5.053 1.00 21.32 H new ATOM 434 N CYS A 28 -0.582 31.248 -5.547 1.00 43.33 N ATOM 435 CA CYS A 28 0.722 31.650 -5.032 1.00 31.31 C ATOM 436 C CYS A 28 1.524 32.388 -6.100 1.00 63.13 C ATOM 437 O CYS A 28 1.062 32.568 -7.227 1.00 50.44 O ATOM 438 CB CYS A 28 1.502 30.426 -4.548 1.00 52.41 C ATOM 439 SG CYS A 28 1.597 29.075 -5.766 1.00 5.44 S ATOM 0 H CYS A 28 -0.543 30.629 -6.357 1.00 43.33 H new ATOM 0 HA CYS A 28 0.561 32.325 -4.192 1.00 31.31 H new ATOM 0 HB2 CYS A 28 2.514 30.734 -4.284 1.00 52.41 H new ATOM 0 HB3 CYS A 28 1.036 30.048 -3.638 1.00 52.41 H new ATOM 444 N THR A 29 2.731 32.813 -5.737 1.00 73.01 N ATOM 445 CA THR A 29 3.597 33.532 -6.662 1.00 32.12 C ATOM 446 C THR A 29 4.925 32.805 -6.850 1.00 33.55 C ATOM 447 O THR A 29 5.508 32.828 -7.933 1.00 51.13 O ATOM 448 CB THR A 29 3.875 34.967 -6.174 1.00 20.25 C ATOM 449 OG1 THR A 29 4.378 34.939 -4.835 1.00 30.25 O ATOM 450 CG2 THR A 29 2.611 35.810 -6.228 1.00 44.55 C ATOM 0 H THR A 29 3.130 32.671 -4.809 1.00 73.01 H new ATOM 0 HA THR A 29 3.071 33.577 -7.616 1.00 32.12 H new ATOM 0 HB THR A 29 4.620 35.414 -6.832 1.00 20.25 H new ATOM 0 HG1 THR A 29 4.554 35.854 -4.532 1.00 30.25 H new ATOM 0 HG21 THR A 29 2.831 36.819 -5.879 1.00 44.55 H new ATOM 0 HG22 THR A 29 2.246 35.853 -7.254 1.00 44.55 H new ATOM 0 HG23 THR A 29 1.848 35.364 -5.590 1.00 44.55 H new ATOM 458 N SER A 30 5.397 32.162 -5.787 1.00 63.54 N ATOM 459 CA SER A 30 6.658 31.431 -5.834 1.00 12.44 C ATOM 460 C SER A 30 6.492 30.027 -5.260 1.00 32.23 C ATOM 461 O SER A 30 5.770 29.824 -4.285 1.00 42.24 O ATOM 462 CB SER A 30 7.739 32.186 -5.060 1.00 1.42 C ATOM 463 OG SER A 30 7.647 33.583 -5.286 1.00 24.25 O ATOM 0 H SER A 30 4.926 32.132 -4.883 1.00 63.54 H new ATOM 0 HA SER A 30 6.962 31.346 -6.877 1.00 12.44 H new ATOM 0 HB2 SER A 30 7.639 31.979 -3.994 1.00 1.42 H new ATOM 0 HB3 SER A 30 8.724 31.830 -5.363 1.00 1.42 H new ATOM 0 HG SER A 30 7.397 34.033 -4.452 1.00 24.25 H new ATOM 469 N ALA A 31 7.170 29.061 -5.873 1.00 62.45 N ATOM 470 CA ALA A 31 7.100 27.676 -5.424 1.00 32.30 C ATOM 471 C ALA A 31 7.594 27.539 -3.987 1.00 10.12 C ATOM 472 O ALA A 31 7.049 26.761 -3.205 1.00 65.45 O ATOM 473 CB ALA A 31 7.909 26.780 -6.350 1.00 44.20 C ATOM 0 H ALA A 31 7.773 29.213 -6.681 1.00 62.45 H new ATOM 0 HA ALA A 31 6.056 27.362 -5.453 1.00 32.30 H new ATOM 0 HB1 ALA A 31 7.848 25.749 -6.003 1.00 44.20 H new ATOM 0 HB2 ALA A 31 7.509 26.847 -7.362 1.00 44.20 H new ATOM 0 HB3 ALA A 31 8.950 27.102 -6.350 1.00 44.20 H new ATOM 479 N ASP A 32 8.629 28.301 -3.648 1.00 12.20 N ATOM 480 CA ASP A 32 9.196 28.265 -2.305 1.00 73.45 C ATOM 481 C ASP A 32 8.125 28.546 -1.255 1.00 71.20 C ATOM 482 O ASP A 32 8.219 28.081 -0.121 1.00 64.22 O ATOM 483 CB ASP A 32 10.330 29.284 -2.180 1.00 74.03 C ATOM 484 CG ASP A 32 11.502 28.749 -1.382 1.00 11.45 C ATOM 485 OD1 ASP A 32 11.366 28.613 -0.149 1.00 51.42 O1- ATOM 486 OD2 ASP A 32 12.557 28.469 -1.992 1.00 52.31 O ATOM 0 H ASP A 32 9.092 28.950 -4.284 1.00 12.20 H new ATOM 0 HA ASP A 32 9.595 27.265 -2.132 1.00 73.45 H new ATOM 0 HB2 ASP A 32 10.671 29.568 -3.176 1.00 74.03 H new ATOM 0 HB3 ASP A 32 9.952 30.188 -1.703 1.00 74.03 H new ATOM 491 N GLN A 33 7.110 29.311 -1.643 1.00 13.05 N ATOM 492 CA GLN A 33 6.022 29.655 -0.735 1.00 61.53 C ATOM 493 C GLN A 33 5.087 28.468 -0.529 1.00 21.20 C ATOM 494 O GLN A 33 4.657 28.189 0.591 1.00 62.33 O ATOM 495 CB GLN A 33 5.236 30.851 -1.275 1.00 1.33 C ATOM 496 CG GLN A 33 6.012 32.157 -1.237 1.00 24.41 C ATOM 497 CD GLN A 33 5.588 33.121 -2.327 1.00 55.02 C ATOM 498 OE1 GLN A 33 6.426 33.733 -2.990 1.00 20.05 O ATOM 499 NE2 GLN A 33 4.282 33.259 -2.521 1.00 41.24 N ATOM 0 H GLN A 33 7.018 29.704 -2.580 1.00 13.05 H new ATOM 0 HA GLN A 33 6.458 29.921 0.228 1.00 61.53 H new ATOM 0 HB2 GLN A 33 4.938 30.645 -2.303 1.00 1.33 H new ATOM 0 HB3 GLN A 33 4.320 30.965 -0.695 1.00 1.33 H new ATOM 0 HG2 GLN A 33 5.872 32.630 -0.265 1.00 24.41 H new ATOM 0 HG3 GLN A 33 7.076 31.946 -1.338 1.00 24.41 H new ATOM 0 HE21 GLN A 33 3.623 32.732 -1.948 1.00 41.24 H new ATOM 0 HE22 GLN A 33 3.938 33.892 -3.243 1.00 41.24 H new ATOM 508 N CYS A 34 4.778 27.770 -1.617 1.00 20.44 N ATOM 509 CA CYS A 34 3.894 26.613 -1.558 1.00 42.12 C ATOM 510 C CYS A 34 4.355 25.629 -0.486 1.00 14.23 C ATOM 511 O CYS A 34 5.507 25.190 -0.487 1.00 24.15 O ATOM 512 CB CYS A 34 3.842 25.915 -2.918 1.00 20.31 C ATOM 513 SG CYS A 34 2.943 24.330 -2.907 1.00 43.23 S ATOM 0 H CYS A 34 5.127 27.986 -2.551 1.00 20.44 H new ATOM 0 HA CYS A 34 2.895 26.964 -1.298 1.00 42.12 H new ATOM 0 HB2 CYS A 34 3.371 26.583 -3.639 1.00 20.31 H new ATOM 0 HB3 CYS A 34 4.861 25.740 -3.264 1.00 20.31 H new ATOM 518 N CYS A 35 3.451 25.288 0.425 1.00 63.44 N ATOM 519 CA CYS A 35 3.765 24.356 1.502 1.00 62.12 C ATOM 520 C CYS A 35 4.381 23.075 0.951 1.00 75.41 C ATOM 521 O CYS A 35 3.838 22.457 0.035 1.00 52.33 O ATOM 522 CB CYS A 35 2.503 24.026 2.302 1.00 15.41 C ATOM 523 SG CYS A 35 2.753 23.993 4.105 1.00 54.35 S ATOM 0 H CYS A 35 2.495 25.643 0.440 1.00 63.44 H new ATOM 0 HA CYS A 35 4.491 24.832 2.161 1.00 62.12 H new ATOM 0 HB2 CYS A 35 1.734 24.761 2.066 1.00 15.41 H new ATOM 0 HB3 CYS A 35 2.125 23.055 1.981 1.00 15.41 H new ATOM 528 N ARG A 36 5.518 22.680 1.516 1.00 74.42 N ATOM 529 CA ARG A 36 6.208 21.472 1.081 1.00 31.31 C ATOM 530 C ARG A 36 5.451 20.224 1.523 1.00 11.50 C ATOM 531 O ARG A 36 4.625 20.258 2.435 1.00 64.44 O ATOM 532 CB ARG A 36 7.631 21.443 1.641 1.00 74.21 C ATOM 533 CG ARG A 36 8.653 22.125 0.746 1.00 33.43 C ATOM 534 CD ARG A 36 9.781 22.741 1.557 1.00 52.41 C ATOM 535 NE ARG A 36 10.690 21.731 2.089 1.00 64.13 N ATOM 536 CZ ARG A 36 11.659 21.167 1.378 1.00 24.21 C ATOM 537 NH1 ARG A 36 11.846 21.515 0.112 1.00 61.22 N1+ ATOM 538 NH2 ARG A 36 12.446 20.254 1.933 1.00 13.25 N ATOM 0 H ARG A 36 5.980 23.179 2.276 1.00 74.42 H new ATOM 0 HA ARG A 36 6.253 21.482 -0.008 1.00 31.31 H new ATOM 0 HB2 ARG A 36 7.637 21.926 2.618 1.00 74.21 H new ATOM 0 HB3 ARG A 36 7.930 20.406 1.795 1.00 74.21 H new ATOM 0 HG2 ARG A 36 9.063 21.400 0.042 1.00 33.43 H new ATOM 0 HG3 ARG A 36 8.162 22.899 0.156 1.00 33.43 H new ATOM 0 HD2 ARG A 36 10.339 23.437 0.930 1.00 52.41 H new ATOM 0 HD3 ARG A 36 9.361 23.320 2.380 1.00 52.41 H new ATOM 0 HE ARG A 36 10.575 21.442 3.061 1.00 64.13 H new ATOM 0 HH11 ARG A 36 11.245 22.218 -0.318 1.00 61.22 H new ATOM 0 HH12 ARG A 36 12.591 21.080 -0.432 1.00 61.22 H new ATOM 0 HH21 ARG A 36 12.307 19.985 2.907 1.00 13.25 H new ATOM 0 HH22 ARG A 36 13.190 19.821 1.386 1.00 13.25 H new ATOM 552 N PRO A 37 5.736 19.092 0.860 1.00 2.54 N ATOM 553 CA PRO A 37 5.093 17.811 1.167 1.00 73.11 C ATOM 554 C PRO A 37 5.533 17.250 2.515 1.00 25.00 C ATOM 555 O PRO A 37 6.665 17.464 2.948 1.00 22.30 O ATOM 556 CB PRO A 37 5.559 16.898 0.030 1.00 11.35 C ATOM 557 CG PRO A 37 6.847 17.491 -0.428 1.00 4.20 C ATOM 558 CD PRO A 37 6.710 18.977 -0.237 1.00 42.10 C ATOM 0 HA PRO A 37 4.010 17.906 1.239 1.00 73.11 H new ATOM 0 HB2 PRO A 37 5.696 15.873 0.376 1.00 11.35 H new ATOM 0 HB3 PRO A 37 4.828 16.867 -0.778 1.00 11.35 H new ATOM 0 HG2 PRO A 37 7.684 17.099 0.149 1.00 4.20 H new ATOM 0 HG3 PRO A 37 7.039 17.248 -1.473 1.00 4.20 H new ATOM 0 HD2 PRO A 37 7.663 19.438 0.022 1.00 42.10 H new ATOM 0 HD3 PRO A 37 6.354 19.467 -1.143 1.00 42.10 H new ATOM 566 N TYR A 38 4.632 16.530 3.173 1.00 62.25 N ATOM 567 CA TYR A 38 4.927 15.938 4.473 1.00 14.44 C ATOM 568 C TYR A 38 6.214 15.122 4.420 1.00 34.42 C ATOM 569 O TYR A 38 6.927 15.001 5.417 1.00 11.41 O ATOM 570 CB TYR A 38 3.766 15.052 4.929 1.00 22.13 C ATOM 571 CG TYR A 38 3.761 14.779 6.416 1.00 14.52 C ATOM 572 CD1 TYR A 38 4.696 13.925 6.988 1.00 30.11 C ATOM 573 CD2 TYR A 38 2.822 15.375 7.250 1.00 41.20 C ATOM 574 CE1 TYR A 38 4.695 13.672 8.346 1.00 14.55 C ATOM 575 CE2 TYR A 38 2.815 15.128 8.609 1.00 22.03 C ATOM 576 CZ TYR A 38 3.752 14.275 9.152 1.00 53.42 C ATOM 577 OH TYR A 38 3.749 14.026 10.506 1.00 22.44 O ATOM 0 H TYR A 38 3.691 16.342 2.828 1.00 62.25 H new ATOM 0 HA TYR A 38 5.061 16.747 5.191 1.00 14.44 H new ATOM 0 HB2 TYR A 38 2.826 15.529 4.652 1.00 22.13 H new ATOM 0 HB3 TYR A 38 3.812 14.103 4.394 1.00 22.13 H new ATOM 0 HD1 TYR A 38 5.436 13.451 6.360 1.00 30.11 H new ATOM 0 HD2 TYR A 38 2.085 16.043 6.828 1.00 41.20 H new ATOM 0 HE1 TYR A 38 5.429 13.005 8.774 1.00 14.55 H new ATOM 0 HE2 TYR A 38 2.079 15.601 9.243 1.00 22.03 H new ATOM 0 HH TYR A 38 3.022 14.529 10.929 1.00 22.44 H new ATOM 587 N ASP A 39 6.505 14.563 3.250 1.00 32.30 N ATOM 588 CA ASP A 39 7.708 13.759 3.066 1.00 33.55 C ATOM 589 C ASP A 39 8.375 14.079 1.732 1.00 15.11 C ATOM 590 O ASP A 39 8.010 13.527 0.693 1.00 13.04 O ATOM 591 CB ASP A 39 7.366 12.270 3.136 1.00 24.25 C ATOM 592 CG ASP A 39 6.943 11.838 4.525 1.00 54.15 C ATOM 593 OD1 ASP A 39 7.559 12.305 5.505 1.00 23.30 O1- ATOM 594 OD2 ASP A 39 5.996 11.029 4.632 1.00 4.51 O ATOM 0 H ASP A 39 5.925 14.652 2.416 1.00 32.30 H new ATOM 0 HA ASP A 39 8.405 14.002 3.868 1.00 33.55 H new ATOM 0 HB2 ASP A 39 6.564 12.051 2.431 1.00 24.25 H new ATOM 0 HB3 ASP A 39 8.232 11.686 2.825 1.00 24.25 H new ATOM 599 N THR A 40 9.356 14.976 1.767 1.00 42.33 N ATOM 600 CA THR A 40 10.074 15.371 0.562 1.00 51.22 C ATOM 601 C THR A 40 10.702 14.165 -0.126 1.00 5.24 C ATOM 602 O THR A 40 10.949 14.183 -1.333 1.00 55.42 O ATOM 603 CB THR A 40 11.176 16.401 0.875 1.00 52.44 C ATOM 604 OG1 THR A 40 11.801 16.081 2.124 1.00 3.03 O ATOM 605 CG2 THR A 40 10.602 17.808 0.935 1.00 32.04 C ATOM 0 H THR A 40 9.671 15.443 2.618 1.00 42.33 H new ATOM 0 HA THR A 40 9.342 15.825 -0.105 1.00 51.22 H new ATOM 0 HB THR A 40 11.917 16.363 0.076 1.00 52.44 H new ATOM 0 HG1 THR A 40 12.502 16.738 2.317 1.00 3.03 H new ATOM 0 HG21 THR A 40 11.399 18.517 1.157 1.00 32.04 H new ATOM 0 HG22 THR A 40 10.151 18.058 -0.025 1.00 32.04 H new ATOM 0 HG23 THR A 40 9.843 17.858 1.716 1.00 32.04 H new ATOM 613 N THR A 41 10.957 13.115 0.649 1.00 61.40 N ATOM 614 CA THR A 41 11.557 11.899 0.114 1.00 21.31 C ATOM 615 C THR A 41 10.548 11.102 -0.705 1.00 74.10 C ATOM 616 O THR A 41 10.921 10.233 -1.492 1.00 32.32 O ATOM 617 CB THR A 41 12.110 11.004 1.240 1.00 11.20 C ATOM 618 OG1 THR A 41 12.871 9.927 0.681 1.00 50.03 O ATOM 619 CG2 THR A 41 10.979 10.443 2.090 1.00 40.10 C ATOM 0 H THR A 41 10.757 13.082 1.649 1.00 61.40 H new ATOM 0 HA THR A 41 12.379 12.209 -0.531 1.00 21.31 H new ATOM 0 HB THR A 41 12.754 11.613 1.875 1.00 11.20 H new ATOM 0 HG1 THR A 41 13.220 9.364 1.403 1.00 50.03 H new ATOM 0 HG21 THR A 41 11.394 9.814 2.878 1.00 40.10 H new ATOM 0 HG22 THR A 41 10.419 11.264 2.537 1.00 40.10 H new ATOM 0 HG23 THR A 41 10.314 9.848 1.464 1.00 40.10 H new ATOM 627 N ALA A 42 9.268 11.404 -0.514 1.00 33.42 N ATOM 628 CA ALA A 42 8.205 10.717 -1.237 1.00 33.24 C ATOM 629 C ALA A 42 7.256 11.714 -1.893 1.00 22.22 C ATOM 630 O ALA A 42 6.107 11.385 -2.192 1.00 41.33 O ATOM 631 CB ALA A 42 7.441 9.794 -0.301 1.00 72.43 C ATOM 0 H ALA A 42 8.942 12.120 0.135 1.00 33.42 H new ATOM 0 HA ALA A 42 8.662 10.118 -2.025 1.00 33.24 H new ATOM 0 HB1 ALA A 42 6.650 9.288 -0.855 1.00 72.43 H new ATOM 0 HB2 ALA A 42 8.123 9.053 0.116 1.00 72.43 H new ATOM 0 HB3 ALA A 42 7.001 10.378 0.507 1.00 72.43 H new ATOM 637 N ALA A 43 7.742 12.930 -2.114 1.00 12.24 N ATOM 638 CA ALA A 43 6.936 13.973 -2.736 1.00 72.33 C ATOM 639 C ALA A 43 7.739 15.258 -2.906 1.00 51.10 C ATOM 640 O ALA A 43 8.828 15.400 -2.351 1.00 33.12 O ATOM 641 CB ALA A 43 5.684 14.235 -1.912 1.00 43.44 C ATOM 0 H ALA A 43 8.690 13.218 -1.872 1.00 12.24 H new ATOM 0 HA ALA A 43 6.639 13.627 -3.726 1.00 72.33 H new ATOM 0 HB1 ALA A 43 5.092 15.016 -2.388 1.00 43.44 H new ATOM 0 HB2 ALA A 43 5.094 13.321 -1.847 1.00 43.44 H new ATOM 0 HB3 ALA A 43 5.968 14.556 -0.910 1.00 43.44 H new ATOM 647 N PHE A 44 7.193 16.194 -3.677 1.00 14.41 N ATOM 648 CA PHE A 44 7.859 17.468 -3.921 1.00 61.30 C ATOM 649 C PHE A 44 6.868 18.625 -3.836 1.00 33.54 C ATOM 650 O PHE A 44 5.679 18.423 -3.588 1.00 25.14 O ATOM 651 CB PHE A 44 8.535 17.459 -5.294 1.00 4.30 C ATOM 652 CG PHE A 44 7.655 16.932 -6.391 1.00 44.33 C ATOM 653 CD1 PHE A 44 7.577 15.571 -6.640 1.00 14.45 C ATOM 654 CD2 PHE A 44 6.907 17.796 -7.174 1.00 25.23 C ATOM 655 CE1 PHE A 44 6.769 15.080 -7.648 1.00 52.44 C ATOM 656 CE2 PHE A 44 6.097 17.312 -8.184 1.00 31.10 C ATOM 657 CZ PHE A 44 6.028 15.952 -8.421 1.00 44.43 C ATOM 0 H PHE A 44 6.291 16.094 -4.143 1.00 14.41 H new ATOM 0 HA PHE A 44 8.618 17.607 -3.151 1.00 61.30 H new ATOM 0 HB2 PHE A 44 8.846 18.473 -5.544 1.00 4.30 H new ATOM 0 HB3 PHE A 44 9.439 16.853 -5.241 1.00 4.30 H new ATOM 0 HD1 PHE A 44 8.155 14.885 -6.039 1.00 14.45 H new ATOM 0 HD2 PHE A 44 6.957 18.860 -6.993 1.00 25.23 H new ATOM 0 HE1 PHE A 44 6.717 14.017 -7.831 1.00 52.44 H new ATOM 0 HE2 PHE A 44 5.519 17.996 -8.787 1.00 31.10 H new ATOM 0 HZ PHE A 44 5.395 15.572 -9.210 1.00 44.43 H new ATOM 667 N HIS A 45 7.367 19.840 -4.042 1.00 30.01 N ATOM 668 CA HIS A 45 6.527 21.031 -3.990 1.00 13.52 C ATOM 669 C HIS A 45 6.724 21.891 -5.236 1.00 32.25 C ATOM 670 O HIS A 45 7.643 21.663 -6.020 1.00 34.05 O ATOM 671 CB HIS A 45 6.841 21.849 -2.737 1.00 41.02 C ATOM 672 CG HIS A 45 8.119 22.624 -2.834 1.00 44.22 C ATOM 673 ND1 HIS A 45 9.341 22.112 -2.453 1.00 74.21 N ATOM 674 CD2 HIS A 45 8.360 23.883 -3.274 1.00 33.33 C ATOM 675 CE1 HIS A 45 10.278 23.022 -2.652 1.00 71.35 C ATOM 676 NE2 HIS A 45 9.709 24.105 -3.150 1.00 4.31 N ATOM 0 H HIS A 45 8.349 20.025 -4.246 1.00 30.01 H new ATOM 0 HA HIS A 45 5.486 20.709 -3.953 1.00 13.52 H new ATOM 0 HB2 HIS A 45 6.020 22.540 -2.549 1.00 41.02 H new ATOM 0 HB3 HIS A 45 6.896 21.178 -1.879 1.00 41.02 H new ATOM 0 HD2 HIS A 45 7.628 24.581 -3.652 1.00 33.33 H new ATOM 0 HE1 HIS A 45 11.331 22.901 -2.443 1.00 71.35 H new ATOM 0 HE2 HIS A 45 10.193 24.967 -3.402 1.00 4.31 H new ATOM 684 N GLY A 46 5.850 22.877 -5.411 1.00 15.53 N ATOM 685 CA GLY A 46 5.944 23.755 -6.563 1.00 51.15 C ATOM 686 C GLY A 46 4.667 24.534 -6.805 1.00 30.33 C ATOM 687 O GLY A 46 3.599 24.152 -6.326 1.00 1.11 O ATOM 0 H GLY A 46 5.079 23.084 -4.776 1.00 15.53 H new ATOM 0 HA2 GLY A 46 6.769 24.452 -6.418 1.00 51.15 H new ATOM 0 HA3 GLY A 46 6.178 23.164 -7.448 1.00 51.15 H new ATOM 691 N CYS A 47 4.775 25.629 -7.550 1.00 73.31 N ATOM 692 CA CYS A 47 3.620 26.465 -7.854 1.00 12.40 C ATOM 693 C CYS A 47 3.252 26.368 -9.332 1.00 61.22 C ATOM 694 O CYS A 47 4.063 26.674 -10.205 1.00 61.52 O ATOM 695 CB CYS A 47 3.907 27.922 -7.483 1.00 0.44 C ATOM 696 SG CYS A 47 3.459 28.356 -5.771 1.00 52.01 S ATOM 0 H CYS A 47 5.652 25.958 -7.955 1.00 73.31 H new ATOM 0 HA CYS A 47 2.777 26.106 -7.264 1.00 12.40 H new ATOM 0 HB2 CYS A 47 4.968 28.121 -7.631 1.00 0.44 H new ATOM 0 HB3 CYS A 47 3.362 28.574 -8.166 1.00 0.44 H new ATOM 701 N GLY A 48 2.023 25.940 -9.602 1.00 51.40 N ATOM 702 CA GLY A 48 1.568 25.811 -10.974 1.00 22.12 C ATOM 703 C GLY A 48 0.177 25.215 -11.071 1.00 74.05 C ATOM 704 O GLY A 48 -0.613 25.312 -10.132 1.00 74.34 O ATOM 0 H GLY A 48 1.334 25.680 -8.896 1.00 51.40 H new ATOM 0 HA2 GLY A 48 1.573 26.792 -11.449 1.00 22.12 H new ATOM 0 HA3 GLY A 48 2.267 25.185 -11.528 1.00 22.12 H new ATOM 708 N ARG A 49 -0.123 24.598 -12.208 1.00 34.44 N ATOM 709 CA ARG A 49 -1.429 23.988 -12.425 1.00 43.42 C ATOM 710 C ARG A 49 -1.284 22.598 -13.039 1.00 72.42 C ATOM 711 O ARG A 49 -0.573 22.417 -14.028 1.00 32.25 O ATOM 712 CB ARG A 49 -2.285 24.872 -13.333 1.00 63.11 C ATOM 713 CG ARG A 49 -2.451 26.291 -12.820 1.00 51.12 C ATOM 714 CD ARG A 49 -2.656 27.276 -13.961 1.00 22.53 C ATOM 715 NE ARG A 49 -1.528 27.283 -14.888 1.00 64.14 N ATOM 716 CZ ARG A 49 -0.403 27.955 -14.672 1.00 64.40 C ATOM 717 NH1 ARG A 49 -0.257 28.673 -13.566 1.00 71.52 N1+ ATOM 718 NH2 ARG A 49 0.579 27.912 -15.563 1.00 63.11 N ATOM 0 H ARG A 49 0.521 24.507 -12.994 1.00 34.44 H new ATOM 0 HA ARG A 49 -1.921 23.890 -11.458 1.00 43.42 H new ATOM 0 HB2 ARG A 49 -1.834 24.904 -14.325 1.00 63.11 H new ATOM 0 HB3 ARG A 49 -3.269 24.418 -13.445 1.00 63.11 H new ATOM 0 HG2 ARG A 49 -3.303 26.336 -12.141 1.00 51.12 H new ATOM 0 HG3 ARG A 49 -1.570 26.577 -12.245 1.00 51.12 H new ATOM 0 HD2 ARG A 49 -3.567 27.020 -14.501 1.00 22.53 H new ATOM 0 HD3 ARG A 49 -2.797 28.277 -13.554 1.00 22.53 H new ATOM 0 HE ARG A 49 -1.608 26.742 -15.749 1.00 64.14 H new ATOM 0 HH11 ARG A 49 -1.010 28.710 -12.879 1.00 71.52 H new ATOM 0 HH12 ARG A 49 0.608 29.188 -13.403 1.00 71.52 H new ATOM 0 HH21 ARG A 49 0.471 27.362 -16.415 1.00 63.11 H new ATOM 0 HH22 ARG A 49 1.442 28.429 -15.396 1.00 63.11 H new ATOM 732 N ILE A 50 -1.962 21.621 -12.446 1.00 45.20 N ATOM 733 CA ILE A 50 -1.909 20.248 -12.935 1.00 24.22 C ATOM 734 C ILE A 50 -3.279 19.784 -13.419 1.00 32.02 C ATOM 735 O ILE A 50 -3.387 18.815 -14.169 1.00 4.22 O ATOM 736 CB ILE A 50 -1.407 19.282 -11.846 1.00 43.24 C ATOM 737 CG1 ILE A 50 -2.433 19.174 -10.717 1.00 33.24 C ATOM 738 CG2 ILE A 50 -0.063 19.746 -11.306 1.00 11.30 C ATOM 739 CD1 ILE A 50 -2.004 18.252 -9.597 1.00 33.13 C ATOM 0 H ILE A 50 -2.554 21.754 -11.626 1.00 45.20 H new ATOM 0 HA ILE A 50 -1.208 20.237 -13.770 1.00 24.22 H new ATOM 0 HB ILE A 50 -1.277 18.294 -12.288 1.00 43.24 H new ATOM 0 HG12 ILE A 50 -2.617 20.168 -10.308 1.00 33.24 H new ATOM 0 HG13 ILE A 50 -3.378 18.818 -11.128 1.00 33.24 H new ATOM 0 HG21 ILE A 50 0.279 19.053 -10.537 1.00 11.30 H new ATOM 0 HG22 ILE A 50 0.664 19.776 -12.117 1.00 11.30 H new ATOM 0 HG23 ILE A 50 -0.168 20.742 -10.876 1.00 11.30 H new ATOM 0 HD11 ILE A 50 -2.780 18.224 -8.832 1.00 33.13 H new ATOM 0 HD12 ILE A 50 -1.847 17.248 -9.992 1.00 33.13 H new ATOM 0 HD13 ILE A 50 -1.076 18.619 -9.159 1.00 33.13 H new ATOM 751 N TRP A 51 -4.321 20.483 -12.984 1.00 65.10 N ATOM 752 CA TRP A 51 -5.685 20.144 -13.374 1.00 64.31 C ATOM 753 C TRP A 51 -6.198 21.099 -14.445 1.00 21.13 C ATOM 754 O TRP A 51 -5.738 22.234 -14.571 1.00 63.40 O ATOM 755 CB TRP A 51 -6.610 20.178 -12.156 1.00 25.32 C ATOM 756 CG TRP A 51 -6.308 19.108 -11.150 1.00 35.44 C ATOM 757 CD1 TRP A 51 -5.634 19.259 -9.972 1.00 65.11 C ATOM 758 CD2 TRP A 51 -6.668 17.725 -11.236 1.00 50.02 C ATOM 759 NE1 TRP A 51 -5.553 18.052 -9.320 1.00 72.11 N ATOM 760 CE2 TRP A 51 -6.181 17.096 -10.074 1.00 35.13 C ATOM 761 CE3 TRP A 51 -7.357 16.958 -12.179 1.00 1.24 C ATOM 762 CZ2 TRP A 51 -6.359 15.736 -9.834 1.00 0.23 C ATOM 763 CZ3 TRP A 51 -7.532 15.609 -11.939 1.00 32.24 C ATOM 764 CH2 TRP A 51 -7.037 15.009 -10.775 1.00 32.35 C ATOM 0 H TRP A 51 -4.248 21.288 -12.361 1.00 65.10 H new ATOM 0 HA TRP A 51 -5.678 19.135 -13.787 1.00 64.31 H new ATOM 0 HB2 TRP A 51 -6.529 21.153 -11.675 1.00 25.32 H new ATOM 0 HB3 TRP A 51 -7.642 20.072 -12.490 1.00 25.32 H new ATOM 0 HD1 TRP A 51 -5.225 20.189 -9.607 1.00 65.11 H new ATOM 0 HE1 TRP A 51 -5.099 17.894 -8.420 1.00 72.11 H new ATOM 0 HE3 TRP A 51 -7.746 17.411 -13.079 1.00 1.24 H new ATOM 0 HZ2 TRP A 51 -5.976 15.271 -8.937 1.00 0.23 H new ATOM 0 HZ3 TRP A 51 -8.060 15.006 -12.663 1.00 32.24 H new ATOM 0 HH2 TRP A 51 -7.193 13.952 -10.616 1.00 32.35 H new ATOM 775 N PRO A 52 -7.176 20.632 -15.237 1.00 33.22 N ATOM 776 CA PRO A 52 -7.774 21.430 -16.311 1.00 11.42 C ATOM 777 C PRO A 52 -8.622 22.579 -15.776 1.00 61.34 C ATOM 778 O PRO A 52 -8.925 23.530 -16.498 1.00 42.35 O ATOM 779 CB PRO A 52 -8.650 20.421 -17.057 1.00 73.34 C ATOM 780 CG PRO A 52 -8.974 19.379 -16.044 1.00 72.40 C ATOM 781 CD PRO A 52 -7.773 19.289 -15.144 1.00 33.43 C ATOM 0 HA PRO A 52 -7.017 21.903 -16.937 1.00 11.42 H new ATOM 0 HB2 PRO A 52 -9.554 20.891 -17.444 1.00 73.34 H new ATOM 0 HB3 PRO A 52 -8.123 19.994 -17.910 1.00 73.34 H new ATOM 0 HG2 PRO A 52 -9.866 19.648 -15.479 1.00 72.40 H new ATOM 0 HG3 PRO A 52 -9.177 18.420 -16.521 1.00 72.40 H new ATOM 0 HD2 PRO A 52 -8.056 19.045 -14.120 1.00 33.43 H new ATOM 0 HD3 PRO A 52 -7.079 18.517 -15.476 1.00 33.43 H new ATOM 789 N LYS A 53 -9.002 22.487 -14.507 1.00 42.35 N ATOM 790 CA LYS A 53 -9.814 23.519 -13.873 1.00 54.32 C ATOM 791 C LYS A 53 -8.990 24.775 -13.612 1.00 33.53 C ATOM 792 O LYS A 53 -9.444 25.892 -13.867 1.00 74.30 O ATOM 793 CB LYS A 53 -10.402 23.000 -12.559 1.00 22.44 C ATOM 794 CG LYS A 53 -11.718 22.259 -12.731 1.00 55.12 C ATOM 795 CD LYS A 53 -12.551 22.297 -11.461 1.00 65.22 C ATOM 796 CE LYS A 53 -13.112 23.688 -11.207 1.00 22.10 C ATOM 797 NZ LYS A 53 -14.168 23.675 -10.157 1.00 32.33 N1+ ATOM 0 H LYS A 53 -8.760 21.707 -13.896 1.00 42.35 H new ATOM 0 HA LYS A 53 -10.628 23.774 -14.552 1.00 54.32 H new ATOM 0 HB2 LYS A 53 -9.680 22.335 -12.085 1.00 22.44 H new ATOM 0 HB3 LYS A 53 -10.554 23.840 -11.882 1.00 22.44 H new ATOM 0 HG2 LYS A 53 -12.282 22.704 -13.551 1.00 55.12 H new ATOM 0 HG3 LYS A 53 -11.520 21.223 -13.006 1.00 55.12 H new ATOM 0 HD2 LYS A 53 -13.370 21.582 -11.539 1.00 65.22 H new ATOM 0 HD3 LYS A 53 -11.939 21.989 -10.613 1.00 65.22 H new ATOM 0 HE2 LYS A 53 -12.305 24.355 -10.903 1.00 22.10 H new ATOM 0 HE3 LYS A 53 -13.525 24.088 -12.133 1.00 22.10 H new ATOM 0 HZ1 LYS A 53 -14.526 24.641 -10.012 1.00 32.33 H new ATOM 0 HZ2 LYS A 53 -14.949 23.058 -10.458 1.00 32.33 H new ATOM 0 HZ3 LYS A 53 -13.768 23.317 -9.266 1.00 32.33 H new ATOM 811 N ASP A 54 -7.777 24.587 -13.103 1.00 52.15 N ATOM 812 CA ASP A 54 -6.889 25.705 -12.810 1.00 1.22 C ATOM 813 C ASP A 54 -6.211 26.209 -14.081 1.00 22.44 C ATOM 814 O ASP A 54 -5.867 27.386 -14.190 1.00 3.21 O ATOM 815 CB ASP A 54 -5.832 25.289 -11.785 1.00 23.13 C ATOM 816 CG ASP A 54 -6.446 24.770 -10.500 1.00 24.34 C ATOM 817 OD1 ASP A 54 -7.318 25.464 -9.936 1.00 70.21 O1- ATOM 818 OD2 ASP A 54 -6.055 23.670 -10.057 1.00 52.31 O ATOM 0 H ASP A 54 -7.387 23.670 -12.885 1.00 52.15 H new ATOM 0 HA ASP A 54 -7.489 26.514 -12.394 1.00 1.22 H new ATOM 0 HB2 ASP A 54 -5.194 24.518 -12.217 1.00 23.13 H new ATOM 0 HB3 ASP A 54 -5.192 26.142 -11.560 1.00 23.13 H new ATOM 823 N LYS A 55 -6.021 25.309 -15.040 1.00 0.11 N ATOM 824 CA LYS A 55 -5.385 25.661 -16.304 1.00 71.30 C ATOM 825 C LYS A 55 -6.230 26.670 -17.076 1.00 30.04 C ATOM 826 O LYS A 55 -5.723 27.693 -17.537 1.00 33.44 O ATOM 827 CB LYS A 55 -5.166 24.407 -17.155 1.00 4.34 C ATOM 828 CG LYS A 55 -4.675 24.704 -18.561 1.00 61.13 C ATOM 829 CD LYS A 55 -5.662 24.222 -19.610 1.00 32.24 C ATOM 830 CE LYS A 55 -5.659 25.123 -20.836 1.00 73.20 C ATOM 831 NZ LYS A 55 -4.452 24.902 -21.681 1.00 23.02 N1+ ATOM 0 H LYS A 55 -6.298 24.330 -14.966 1.00 0.11 H new ATOM 0 HA LYS A 55 -4.420 26.116 -16.082 1.00 71.30 H new ATOM 0 HB2 LYS A 55 -4.444 23.761 -16.656 1.00 4.34 H new ATOM 0 HB3 LYS A 55 -6.102 23.851 -17.216 1.00 4.34 H new ATOM 0 HG2 LYS A 55 -4.518 25.777 -18.673 1.00 61.13 H new ATOM 0 HG3 LYS A 55 -3.710 24.222 -18.720 1.00 61.13 H new ATOM 0 HD2 LYS A 55 -5.411 23.203 -19.906 1.00 32.24 H new ATOM 0 HD3 LYS A 55 -6.664 24.192 -19.182 1.00 32.24 H new ATOM 0 HE2 LYS A 55 -6.556 24.936 -21.427 1.00 73.20 H new ATOM 0 HE3 LYS A 55 -5.696 26.166 -20.521 1.00 73.20 H new ATOM 0 HZ1 LYS A 55 -4.486 25.534 -22.507 1.00 23.02 H new ATOM 0 HZ2 LYS A 55 -3.597 25.105 -21.125 1.00 23.02 H new ATOM 0 HZ3 LYS A 55 -4.430 23.913 -22.002 1.00 23.02 H new ATOM 845 N ARG A 56 -7.520 26.376 -17.211 1.00 42.23 N ATOM 846 CA ARG A 56 -8.432 27.257 -17.927 1.00 60.15 C ATOM 847 C ARG A 56 -8.448 28.650 -17.299 1.00 33.12 C ATOM 848 O ARG A 56 -8.764 29.635 -17.963 1.00 23.12 O ATOM 849 CB ARG A 56 -9.846 26.671 -17.927 1.00 63.23 C ATOM 850 CG ARG A 56 -10.606 26.915 -16.635 1.00 4.43 C ATOM 851 CD ARG A 56 -11.576 25.781 -16.337 1.00 71.40 C ATOM 852 NE ARG A 56 -12.400 26.058 -15.164 1.00 11.52 N ATOM 853 CZ ARG A 56 -13.552 25.447 -14.915 1.00 41.21 C ATOM 854 NH1 ARG A 56 -14.014 24.529 -15.751 1.00 51.32 N1+ ATOM 855 NH2 ARG A 56 -14.245 25.755 -13.826 1.00 63.40 N ATOM 0 H ARG A 56 -7.955 25.534 -16.834 1.00 42.23 H new ATOM 0 HA ARG A 56 -8.081 27.344 -18.955 1.00 60.15 H new ATOM 0 HB2 ARG A 56 -10.408 27.101 -18.756 1.00 63.23 H new ATOM 0 HB3 ARG A 56 -9.785 25.597 -18.106 1.00 63.23 H new ATOM 0 HG2 ARG A 56 -9.901 27.018 -15.810 1.00 4.43 H new ATOM 0 HG3 ARG A 56 -11.154 27.855 -16.705 1.00 4.43 H new ATOM 0 HD2 ARG A 56 -12.220 25.618 -17.202 1.00 71.40 H new ATOM 0 HD3 ARG A 56 -11.017 24.859 -16.178 1.00 71.40 H new ATOM 0 HE ARG A 56 -12.073 26.759 -14.500 1.00 11.52 H new ATOM 0 HH11 ARG A 56 -13.484 24.290 -16.589 1.00 51.32 H new ATOM 0 HH12 ARG A 56 -14.899 24.062 -15.557 1.00 51.32 H new ATOM 0 HH21 ARG A 56 -13.893 26.461 -13.180 1.00 63.40 H new ATOM 0 HH22 ARG A 56 -15.130 25.285 -13.635 1.00 63.40 H new ATOM 869 N GLU A 57 -8.105 28.718 -16.018 1.00 1.14 N ATOM 870 CA GLU A 57 -8.081 29.988 -15.301 1.00 73.50 C ATOM 871 C GLU A 57 -6.726 30.672 -15.450 1.00 75.12 C ATOM 872 O GLU A 57 -6.608 31.887 -15.290 1.00 65.11 O ATOM 873 CB GLU A 57 -8.394 29.769 -13.819 1.00 24.12 C ATOM 874 CG GLU A 57 -9.870 29.544 -13.535 1.00 62.23 C ATOM 875 CD GLU A 57 -10.188 29.564 -12.053 1.00 4.11 C ATOM 876 OE1 GLU A 57 -10.443 30.663 -11.516 1.00 2.34 O ATOM 877 OE2 GLU A 57 -10.183 28.482 -11.430 1.00 34.10 O1- ATOM 0 H GLU A 57 -7.840 27.910 -15.455 1.00 1.14 H new ATOM 0 HA GLU A 57 -8.844 30.634 -15.734 1.00 73.50 H new ATOM 0 HB2 GLU A 57 -7.828 28.909 -13.460 1.00 24.12 H new ATOM 0 HB3 GLU A 57 -8.051 30.635 -13.252 1.00 24.12 H new ATOM 0 HG2 GLU A 57 -10.455 30.314 -14.039 1.00 62.23 H new ATOM 0 HG3 GLU A 57 -10.175 28.586 -13.955 1.00 62.23 H new ATOM 884 N LYS A 58 -5.702 29.882 -15.758 1.00 50.53 N ATOM 885 CA LYS A 58 -4.353 30.409 -15.931 1.00 42.02 C ATOM 886 C LYS A 58 -3.887 31.133 -14.672 1.00 73.23 C ATOM 887 O LYS A 58 -3.487 32.295 -14.724 1.00 73.04 O ATOM 888 CB LYS A 58 -4.305 31.361 -17.128 1.00 61.50 C ATOM 889 CG LYS A 58 -4.718 30.713 -18.437 1.00 44.31 C ATOM 890 CD LYS A 58 -3.513 30.235 -19.227 1.00 22.35 C ATOM 891 CE LYS A 58 -3.218 28.765 -18.959 1.00 42.41 C ATOM 892 NZ LYS A 58 -3.878 27.877 -19.954 1.00 3.31 N1+ ATOM 0 H LYS A 58 -5.781 28.874 -15.893 1.00 50.53 H new ATOM 0 HA LYS A 58 -3.682 29.570 -16.116 1.00 42.02 H new ATOM 0 HB2 LYS A 58 -4.958 32.212 -16.931 1.00 61.50 H new ATOM 0 HB3 LYS A 58 -3.293 31.753 -17.230 1.00 61.50 H new ATOM 0 HG2 LYS A 58 -5.379 29.870 -18.234 1.00 44.31 H new ATOM 0 HG3 LYS A 58 -5.286 31.427 -19.034 1.00 44.31 H new ATOM 0 HD2 LYS A 58 -3.693 30.383 -20.292 1.00 22.35 H new ATOM 0 HD3 LYS A 58 -2.642 30.836 -18.964 1.00 22.35 H new ATOM 0 HE2 LYS A 58 -2.141 28.600 -18.984 1.00 42.41 H new ATOM 0 HE3 LYS A 58 -3.558 28.503 -17.957 1.00 42.41 H new ATOM 0 HZ1 LYS A 58 -3.394 26.957 -19.973 1.00 3.31 H new ATOM 0 HZ2 LYS A 58 -4.874 27.739 -19.689 1.00 3.31 H new ATOM 0 HZ3 LYS A 58 -3.828 28.314 -20.896 1.00 3.31 H new ATOM 906 N VAL A 59 -3.941 30.437 -13.540 1.00 2.35 N ATOM 907 CA VAL A 59 -3.521 31.013 -12.268 1.00 3.13 C ATOM 908 C VAL A 59 -2.683 30.025 -11.467 1.00 32.04 C ATOM 909 O VAL A 59 -3.173 28.977 -11.047 1.00 24.43 O ATOM 910 CB VAL A 59 -4.734 31.447 -11.421 1.00 0.14 C ATOM 911 CG1 VAL A 59 -5.721 30.299 -11.276 1.00 75.04 C ATOM 912 CG2 VAL A 59 -4.279 31.946 -10.058 1.00 61.33 C ATOM 0 H VAL A 59 -4.271 29.474 -13.478 1.00 2.35 H new ATOM 0 HA VAL A 59 -2.917 31.890 -12.501 1.00 3.13 H new ATOM 0 HB VAL A 59 -5.239 32.266 -11.932 1.00 0.14 H new ATOM 0 HG11 VAL A 59 -6.571 30.623 -10.675 1.00 75.04 H new ATOM 0 HG12 VAL A 59 -6.070 29.992 -12.262 1.00 75.04 H new ATOM 0 HG13 VAL A 59 -5.231 29.457 -10.787 1.00 75.04 H new ATOM 0 HG21 VAL A 59 -5.147 32.248 -9.473 1.00 61.33 H new ATOM 0 HG22 VAL A 59 -3.750 31.148 -9.537 1.00 61.33 H new ATOM 0 HG23 VAL A 59 -3.613 32.799 -10.187 1.00 61.33 H new ATOM 922 N ASP A 60 -1.416 30.365 -11.258 1.00 14.15 N ATOM 923 CA ASP A 60 -0.507 29.508 -10.505 1.00 22.51 C ATOM 924 C ASP A 60 -1.058 29.226 -9.110 1.00 13.20 C ATOM 925 O ASP A 60 -1.457 30.145 -8.392 1.00 44.21 O ATOM 926 CB ASP A 60 0.873 30.159 -10.401 1.00 60.44 C ATOM 927 CG ASP A 60 0.793 31.652 -10.148 1.00 44.41 C ATOM 928 OD1 ASP A 60 -0.188 32.093 -9.514 1.00 45.21 O ATOM 929 OD2 ASP A 60 1.710 32.377 -10.584 1.00 43.53 O1- ATOM 0 H ASP A 60 -0.995 31.229 -11.600 1.00 14.15 H new ATOM 0 HA ASP A 60 -0.413 28.561 -11.037 1.00 22.51 H new ATOM 0 HB2 ASP A 60 1.434 29.687 -9.595 1.00 60.44 H new ATOM 0 HB3 ASP A 60 1.426 29.979 -11.323 1.00 60.44 H new ATOM 934 N ARG A 61 -1.075 27.953 -8.732 1.00 3.03 N ATOM 935 CA ARG A 61 -1.578 27.550 -7.424 1.00 14.00 C ATOM 936 C ARG A 61 -0.677 26.489 -6.799 1.00 1.23 C ATOM 937 O ARG A 61 -0.108 25.651 -7.499 1.00 63.34 O ATOM 938 CB ARG A 61 -3.005 27.016 -7.545 1.00 5.22 C ATOM 939 CG ARG A 61 -3.981 28.018 -8.141 1.00 53.15 C ATOM 940 CD ARG A 61 -5.061 28.407 -7.142 1.00 54.13 C ATOM 941 NE ARG A 61 -6.242 27.557 -7.253 1.00 11.11 N ATOM 942 CZ ARG A 61 -7.443 27.904 -6.802 1.00 44.10 C ATOM 943 NH1 ARG A 61 -7.619 29.079 -6.213 1.00 75.50 N1+ ATOM 944 NH2 ARG A 61 -8.469 27.075 -6.940 1.00 12.20 N ATOM 0 H ARG A 61 -0.746 27.182 -9.313 1.00 3.03 H new ATOM 0 HA ARG A 61 -1.580 28.427 -6.777 1.00 14.00 H new ATOM 0 HB2 ARG A 61 -2.997 26.118 -8.163 1.00 5.22 H new ATOM 0 HB3 ARG A 61 -3.358 26.720 -6.557 1.00 5.22 H new ATOM 0 HG2 ARG A 61 -3.440 28.909 -8.459 1.00 53.15 H new ATOM 0 HG3 ARG A 61 -4.444 27.591 -9.031 1.00 53.15 H new ATOM 0 HD2 ARG A 61 -4.660 28.340 -6.131 1.00 54.13 H new ATOM 0 HD3 ARG A 61 -5.346 29.447 -7.303 1.00 54.13 H new ATOM 0 HE ARG A 61 -6.140 26.647 -7.701 1.00 11.11 H new ATOM 0 HH11 ARG A 61 -6.832 29.719 -6.105 1.00 75.50 H new ATOM 0 HH12 ARG A 61 -8.542 29.343 -5.868 1.00 75.50 H new ATOM 0 HH21 ARG A 61 -8.337 26.170 -7.392 1.00 12.20 H new ATOM 0 HH22 ARG A 61 -9.391 27.342 -6.594 1.00 12.20 H new ATOM 958 N CYS A 62 -0.553 26.531 -5.477 1.00 42.04 N ATOM 959 CA CYS A 62 0.278 25.574 -4.756 1.00 0.35 C ATOM 960 C CYS A 62 -0.213 24.147 -4.983 1.00 41.03 C ATOM 961 O CYS A 62 -1.397 23.853 -4.815 1.00 41.35 O ATOM 962 CB CYS A 62 0.279 25.893 -3.259 1.00 62.15 C ATOM 963 SG CYS A 62 1.097 24.631 -2.231 1.00 73.51 S ATOM 0 H CYS A 62 -1.018 27.218 -4.883 1.00 42.04 H new ATOM 0 HA CYS A 62 1.296 25.654 -5.138 1.00 0.35 H new ATOM 0 HB2 CYS A 62 0.775 26.851 -3.103 1.00 62.15 H new ATOM 0 HB3 CYS A 62 -0.751 26.009 -2.922 1.00 62.15 H new ATOM 968 N TYR A 63 0.704 23.265 -5.363 1.00 45.52 N ATOM 969 CA TYR A 63 0.364 21.869 -5.615 1.00 14.20 C ATOM 970 C TYR A 63 1.397 20.935 -4.992 1.00 21.05 C ATOM 971 O TYR A 63 2.551 21.316 -4.788 1.00 3.33 O ATOM 972 CB TYR A 63 0.268 21.610 -7.119 1.00 45.41 C ATOM 973 CG TYR A 63 1.610 21.569 -7.814 1.00 52.45 C ATOM 974 CD1 TYR A 63 2.335 20.387 -7.899 1.00 1.01 C ATOM 975 CD2 TYR A 63 2.152 22.712 -8.387 1.00 72.13 C ATOM 976 CE1 TYR A 63 3.563 20.346 -8.533 1.00 53.34 C ATOM 977 CE2 TYR A 63 3.378 22.681 -9.024 1.00 13.22 C ATOM 978 CZ TYR A 63 4.080 21.496 -9.093 1.00 70.24 C ATOM 979 OH TYR A 63 5.300 21.458 -9.726 1.00 43.32 O ATOM 0 H TYR A 63 1.689 23.491 -5.503 1.00 45.52 H new ATOM 0 HA TYR A 63 -0.604 21.669 -5.155 1.00 14.20 H new ATOM 0 HB2 TYR A 63 -0.246 20.663 -7.284 1.00 45.41 H new ATOM 0 HB3 TYR A 63 -0.344 22.388 -7.575 1.00 45.41 H new ATOM 0 HD1 TYR A 63 1.933 19.485 -7.462 1.00 1.01 H new ATOM 0 HD2 TYR A 63 1.605 23.642 -8.334 1.00 72.13 H new ATOM 0 HE1 TYR A 63 4.114 19.419 -8.590 1.00 53.34 H new ATOM 0 HE2 TYR A 63 3.784 23.579 -9.465 1.00 13.22 H new ATOM 0 HH TYR A 63 5.520 22.350 -10.066 1.00 43.32 H new ATOM 989 N ILE A 64 0.975 19.712 -4.692 1.00 55.33 N ATOM 990 CA ILE A 64 1.863 18.723 -4.092 1.00 5.43 C ATOM 991 C ILE A 64 1.542 17.320 -4.595 1.00 12.54 C ATOM 992 O ILE A 64 0.422 16.834 -4.435 1.00 4.15 O ATOM 993 CB ILE A 64 1.771 18.741 -2.556 1.00 2.33 C ATOM 994 CG1 ILE A 64 2.176 20.113 -2.014 1.00 75.43 C ATOM 995 CG2 ILE A 64 2.648 17.649 -1.960 1.00 44.01 C ATOM 996 CD1 ILE A 64 2.022 20.239 -0.514 1.00 11.12 C ATOM 0 H ILE A 64 0.024 19.381 -4.854 1.00 55.33 H new ATOM 0 HA ILE A 64 2.878 18.989 -4.388 1.00 5.43 H new ATOM 0 HB ILE A 64 0.738 18.549 -2.267 1.00 2.33 H new ATOM 0 HG12 ILE A 64 3.214 20.309 -2.282 1.00 75.43 H new ATOM 0 HG13 ILE A 64 1.571 20.879 -2.499 1.00 75.43 H new ATOM 0 HG21 ILE A 64 2.572 17.674 -0.873 1.00 44.01 H new ATOM 0 HG22 ILE A 64 2.316 16.677 -2.324 1.00 44.01 H new ATOM 0 HG23 ILE A 64 3.684 17.813 -2.256 1.00 44.01 H new ATOM 0 HD11 ILE A 64 2.327 21.237 -0.199 1.00 11.12 H new ATOM 0 HD12 ILE A 64 0.980 20.075 -0.240 1.00 11.12 H new ATOM 0 HD13 ILE A 64 2.648 19.496 -0.020 1.00 11.12 H new ATOM 1008 N CYS A 65 2.532 16.674 -5.202 1.00 21.21 N ATOM 1009 CA CYS A 65 2.356 15.325 -5.727 1.00 73.21 C ATOM 1010 C CYS A 65 3.355 14.360 -5.094 1.00 10.41 C ATOM 1011 O CYS A 65 4.338 14.781 -4.485 1.00 53.41 O ATOM 1012 CB CYS A 65 2.519 15.322 -7.248 1.00 24.12 C ATOM 1013 SG CYS A 65 1.268 16.308 -8.132 1.00 3.43 S ATOM 0 H CYS A 65 3.464 17.063 -5.343 1.00 21.21 H new ATOM 0 HA CYS A 65 1.349 14.993 -5.476 1.00 73.21 H new ATOM 0 HB2 CYS A 65 3.509 15.703 -7.497 1.00 24.12 H new ATOM 0 HB3 CYS A 65 2.474 14.293 -7.605 1.00 24.12 H new ATOM 1018 N ASN A 66 3.097 13.065 -5.247 1.00 44.32 N ATOM 1019 CA ASN A 66 3.973 12.041 -4.690 1.00 53.41 C ATOM 1020 C ASN A 66 5.218 11.865 -5.554 1.00 40.54 C ATOM 1021 O ASN A 66 5.256 12.300 -6.703 1.00 42.44 O ATOM 1022 CB ASN A 66 3.227 10.710 -4.575 1.00 4.34 C ATOM 1023 CG ASN A 66 2.773 10.183 -5.922 1.00 53.40 C ATOM 1024 OD1 ASN A 66 2.762 10.910 -6.913 1.00 23.11 O ATOM 1025 ND2 ASN A 66 2.395 8.910 -5.961 1.00 12.22 N ATOM 0 H ASN A 66 2.289 12.700 -5.752 1.00 44.32 H new ATOM 0 HA ASN A 66 4.283 12.363 -3.696 1.00 53.41 H new ATOM 0 HB2 ASN A 66 3.875 9.974 -4.100 1.00 4.34 H new ATOM 0 HB3 ASN A 66 2.360 10.838 -3.927 1.00 4.34 H new ATOM 0 HD21 ASN A 66 2.079 8.498 -6.839 1.00 12.22 H new ATOM 0 HD22 ASN A 66 2.421 8.344 -5.113 1.00 12.22 H new ATOM 1032 N ASN A 67 6.236 11.222 -4.990 1.00 11.55 N ATOM 1033 CA ASN A 67 7.484 10.987 -5.707 1.00 15.23 C ATOM 1034 C ASN A 67 7.235 10.195 -6.987 1.00 64.24 C ATOM 1035 O ASN A 67 7.957 10.347 -7.972 1.00 61.44 O ATOM 1036 CB ASN A 67 8.477 10.237 -4.815 1.00 20.14 C ATOM 1037 CG ASN A 67 8.014 8.830 -4.492 1.00 74.45 C ATOM 1038 OD1 ASN A 67 6.853 8.610 -4.146 1.00 73.43 O ATOM 1039 ND2 ASN A 67 8.922 7.868 -4.605 1.00 24.13 N ATOM 0 H ASN A 67 6.221 10.855 -4.039 1.00 11.55 H new ATOM 0 HA ASN A 67 7.907 11.955 -5.976 1.00 15.23 H new ATOM 0 HB2 ASN A 67 9.446 10.193 -5.312 1.00 20.14 H new ATOM 0 HB3 ASN A 67 8.619 10.792 -3.888 1.00 20.14 H new ATOM 0 HD21 ASN A 67 8.669 6.901 -4.402 1.00 24.13 H new ATOM 0 HD22 ASN A 67 9.873 8.096 -4.895 1.00 24.13 H new ATOM 1046 N GLU A 68 6.207 9.352 -6.965 1.00 2.34 N ATOM 1047 CA GLU A 68 5.863 8.538 -8.124 1.00 64.21 C ATOM 1048 C GLU A 68 5.124 9.365 -9.171 1.00 23.15 C ATOM 1049 O GLU A 68 4.905 8.913 -10.295 1.00 62.10 O ATOM 1050 CB GLU A 68 5.003 7.345 -7.700 1.00 13.03 C ATOM 1051 CG GLU A 68 5.673 6.447 -6.674 1.00 32.42 C ATOM 1052 CD GLU A 68 6.304 5.217 -7.299 1.00 43.55 C ATOM 1053 OE1 GLU A 68 5.555 4.373 -7.834 1.00 12.11 O ATOM 1054 OE2 GLU A 68 7.546 5.100 -7.253 1.00 63.23 O1- ATOM 0 H GLU A 68 5.599 9.215 -6.158 1.00 2.34 H new ATOM 0 HA GLU A 68 6.790 8.171 -8.565 1.00 64.21 H new ATOM 0 HB2 GLU A 68 4.063 7.713 -7.290 1.00 13.03 H new ATOM 0 HB3 GLU A 68 4.756 6.754 -8.582 1.00 13.03 H new ATOM 0 HG2 GLU A 68 6.439 7.014 -6.145 1.00 32.42 H new ATOM 0 HG3 GLU A 68 4.937 6.136 -5.933 1.00 32.42 H new ATOM 1061 N LYS A 69 4.738 10.580 -8.793 1.00 71.44 N ATOM 1062 CA LYS A 69 4.024 11.473 -9.698 1.00 40.30 C ATOM 1063 C LYS A 69 2.760 10.807 -10.231 1.00 12.13 C ATOM 1064 O LYS A 69 2.269 11.155 -11.307 1.00 32.33 O ATOM 1065 CB LYS A 69 4.928 11.884 -10.861 1.00 41.01 C ATOM 1066 CG LYS A 69 5.987 12.902 -10.478 1.00 21.00 C ATOM 1067 CD LYS A 69 6.873 13.258 -11.660 1.00 71.15 C ATOM 1068 CE LYS A 69 8.090 14.061 -11.225 1.00 4.11 C ATOM 1069 NZ LYS A 69 9.152 13.190 -10.651 1.00 61.00 N1+ ATOM 0 H LYS A 69 4.908 10.968 -7.865 1.00 71.44 H new ATOM 0 HA LYS A 69 3.737 12.364 -9.139 1.00 40.30 H new ATOM 0 HB2 LYS A 69 5.418 10.996 -11.261 1.00 41.01 H new ATOM 0 HB3 LYS A 69 4.312 12.296 -11.661 1.00 41.01 H new ATOM 0 HG2 LYS A 69 5.506 13.803 -10.099 1.00 21.00 H new ATOM 0 HG3 LYS A 69 6.600 12.504 -9.670 1.00 21.00 H new ATOM 0 HD2 LYS A 69 7.198 12.346 -12.160 1.00 71.15 H new ATOM 0 HD3 LYS A 69 6.298 13.832 -12.387 1.00 71.15 H new ATOM 0 HE2 LYS A 69 8.490 14.606 -12.080 1.00 4.11 H new ATOM 0 HE3 LYS A 69 7.790 14.803 -10.485 1.00 4.11 H new ATOM 0 HZ1 LYS A 69 9.964 13.774 -10.367 1.00 61.00 H new ATOM 0 HZ2 LYS A 69 8.778 12.689 -9.820 1.00 61.00 H new ATOM 0 HZ3 LYS A 69 9.457 12.498 -11.365 1.00 61.00 H new ATOM 1083 N THR A 70 2.235 9.847 -9.476 1.00 30.31 N ATOM 1084 CA THR A 70 1.029 9.134 -9.874 1.00 22.31 C ATOM 1085 C THR A 70 -0.210 9.755 -9.240 1.00 43.33 C ATOM 1086 O THR A 70 -1.275 9.811 -9.859 1.00 43.31 O ATOM 1087 CB THR A 70 1.101 7.647 -9.481 1.00 53.45 C ATOM 1088 OG1 THR A 70 1.127 7.517 -8.054 1.00 5.25 O ATOM 1089 CG2 THR A 70 2.337 6.988 -10.077 1.00 43.40 C ATOM 0 H THR A 70 2.627 9.546 -8.584 1.00 30.31 H new ATOM 0 HA THR A 70 0.958 9.213 -10.959 1.00 22.31 H new ATOM 0 HB THR A 70 0.216 7.148 -9.875 1.00 53.45 H new ATOM 0 HG1 THR A 70 1.172 6.568 -7.813 1.00 5.25 H new ATOM 0 HG21 THR A 70 2.366 5.938 -9.785 1.00 43.40 H new ATOM 0 HG22 THR A 70 2.300 7.062 -11.164 1.00 43.40 H new ATOM 0 HG23 THR A 70 3.231 7.491 -9.709 1.00 43.40 H new ATOM 1097 N LEU A 71 -0.067 10.222 -8.005 1.00 55.15 N ATOM 1098 CA LEU A 71 -1.178 10.842 -7.288 1.00 63.21 C ATOM 1099 C LEU A 71 -0.876 12.304 -6.976 1.00 74.32 C ATOM 1100 O LEU A 71 0.275 12.677 -6.748 1.00 71.24 O ATOM 1101 CB LEU A 71 -1.461 10.080 -5.992 1.00 51.23 C ATOM 1102 CG LEU A 71 -2.825 10.334 -5.350 1.00 34.13 C ATOM 1103 CD1 LEU A 71 -3.856 9.349 -5.879 1.00 32.00 C ATOM 1104 CD2 LEU A 71 -2.727 10.242 -3.834 1.00 23.13 C ATOM 0 H LEU A 71 0.806 10.184 -7.479 1.00 55.15 H new ATOM 0 HA LEU A 71 -2.060 10.801 -7.927 1.00 63.21 H new ATOM 0 HB2 LEU A 71 -1.370 9.013 -6.194 1.00 51.23 H new ATOM 0 HB3 LEU A 71 -0.687 10.335 -5.268 1.00 51.23 H new ATOM 0 HG LEU A 71 -3.146 11.342 -5.613 1.00 34.13 H new ATOM 0 HD11 LEU A 71 -4.820 9.545 -5.411 1.00 32.00 H new ATOM 0 HD12 LEU A 71 -3.947 9.463 -6.959 1.00 32.00 H new ATOM 0 HD13 LEU A 71 -3.540 8.332 -5.647 1.00 32.00 H new ATOM 0 HD21 LEU A 71 -3.707 10.426 -3.394 1.00 23.13 H new ATOM 0 HD22 LEU A 71 -2.383 9.247 -3.551 1.00 23.13 H new ATOM 0 HD23 LEU A 71 -2.020 10.987 -3.469 1.00 23.13 H new ATOM 1116 N CYS A 72 -1.918 13.128 -6.965 1.00 53.03 N ATOM 1117 CA CYS A 72 -1.766 14.550 -6.679 1.00 32.24 C ATOM 1118 C CYS A 72 -2.981 15.087 -5.928 1.00 44.23 C ATOM 1119 O CYS A 72 -4.036 14.452 -5.897 1.00 42.24 O ATOM 1120 CB CYS A 72 -1.568 15.334 -7.978 1.00 15.44 C ATOM 1121 SG CYS A 72 -0.053 14.894 -8.890 1.00 43.01 S ATOM 0 H CYS A 72 -2.877 12.836 -7.151 1.00 53.03 H new ATOM 0 HA CYS A 72 -0.886 14.676 -6.048 1.00 32.24 H new ATOM 0 HB2 CYS A 72 -2.430 15.168 -8.625 1.00 15.44 H new ATOM 0 HB3 CYS A 72 -1.544 16.399 -7.747 1.00 15.44 H new ATOM 1126 N THR A 73 -2.826 16.261 -5.324 1.00 61.13 N ATOM 1127 CA THR A 73 -3.909 16.883 -4.573 1.00 22.22 C ATOM 1128 C THR A 73 -5.183 16.959 -5.406 1.00 44.15 C ATOM 1129 O THR A 73 -5.133 17.175 -6.617 1.00 61.12 O ATOM 1130 CB THR A 73 -3.527 18.300 -4.109 1.00 35.12 C ATOM 1131 OG1 THR A 73 -2.450 18.805 -4.906 1.00 31.14 O ATOM 1132 CG2 THR A 73 -3.122 18.299 -2.642 1.00 55.11 C ATOM 0 H THR A 73 -1.960 16.800 -5.340 1.00 61.13 H new ATOM 0 HA THR A 73 -4.088 16.258 -3.698 1.00 22.22 H new ATOM 0 HB THR A 73 -4.399 18.943 -4.229 1.00 35.12 H new ATOM 0 HG1 THR A 73 -2.215 19.707 -4.605 1.00 31.14 H new ATOM 0 HG21 THR A 73 -2.856 19.311 -2.337 1.00 55.11 H new ATOM 0 HG22 THR A 73 -3.955 17.944 -2.035 1.00 55.11 H new ATOM 0 HG23 THR A 73 -2.264 17.641 -2.502 1.00 55.11 H new ATOM 1140 N SER A 74 -6.326 16.782 -4.750 1.00 30.10 N ATOM 1141 CA SER A 74 -7.613 16.828 -5.431 1.00 62.43 C ATOM 1142 C SER A 74 -7.770 18.131 -6.209 1.00 35.40 C ATOM 1143 O SER A 74 -7.217 19.162 -5.831 1.00 60.23 O ATOM 1144 CB SER A 74 -8.754 16.681 -4.422 1.00 23.42 C ATOM 1145 OG SER A 74 -9.995 17.049 -4.997 1.00 21.12 O ATOM 0 H SER A 74 -6.386 16.605 -3.747 1.00 30.10 H new ATOM 0 HA SER A 74 -7.653 15.998 -6.136 1.00 62.43 H new ATOM 0 HB2 SER A 74 -8.803 15.650 -4.072 1.00 23.42 H new ATOM 0 HB3 SER A 74 -8.555 17.304 -3.550 1.00 23.42 H new ATOM 0 HG SER A 74 -10.707 16.944 -4.332 1.00 21.12 H new ATOM 1151 N VAL A 75 -8.531 18.075 -7.297 1.00 55.43 N ATOM 1152 CA VAL A 75 -8.763 19.250 -8.129 1.00 11.13 C ATOM 1153 C VAL A 75 -9.274 20.420 -7.297 1.00 25.41 C ATOM 1154 O VAL A 75 -9.051 21.581 -7.637 1.00 24.22 O ATOM 1155 CB VAL A 75 -9.776 18.952 -9.251 1.00 13.53 C ATOM 1156 CG1 VAL A 75 -11.153 18.673 -8.668 1.00 14.01 C ATOM 1157 CG2 VAL A 75 -9.830 20.106 -10.241 1.00 0.01 C ATOM 0 H VAL A 75 -8.997 17.229 -7.623 1.00 55.43 H new ATOM 0 HA VAL A 75 -7.805 19.516 -8.575 1.00 11.13 H new ATOM 0 HB VAL A 75 -9.447 18.061 -9.785 1.00 13.53 H new ATOM 0 HG11 VAL A 75 -11.855 18.465 -9.476 1.00 14.01 H new ATOM 0 HG12 VAL A 75 -11.099 17.811 -8.003 1.00 14.01 H new ATOM 0 HG13 VAL A 75 -11.494 19.543 -8.107 1.00 14.01 H new ATOM 0 HG21 VAL A 75 -10.551 19.878 -11.026 1.00 0.01 H new ATOM 0 HG22 VAL A 75 -10.133 21.016 -9.723 1.00 0.01 H new ATOM 0 HG23 VAL A 75 -8.845 20.252 -10.684 1.00 0.01 H new ATOM 1167 N MET A 76 -9.962 20.105 -6.202 1.00 43.31 N ATOM 1168 CA MET A 76 -10.503 21.132 -5.319 1.00 43.13 C ATOM 1169 C MET A 76 -10.204 20.805 -3.860 1.00 51.03 C ATOM 1170 O MET A 76 -10.259 21.679 -2.994 1.00 70.34 O ATOM 1171 CB MET A 76 -12.013 21.267 -5.525 1.00 71.42 C ATOM 1172 CG MET A 76 -12.389 22.189 -6.674 1.00 32.35 C ATOM 1173 SD MET A 76 -13.999 22.968 -6.440 1.00 71.52 S ATOM 1174 CE MET A 76 -15.094 21.591 -6.771 1.00 75.53 C ATOM 0 H MET A 76 -10.157 19.148 -5.906 1.00 43.31 H new ATOM 0 HA MET A 76 -10.024 22.079 -5.566 1.00 43.13 H new ATOM 0 HB2 MET A 76 -12.436 20.279 -5.709 1.00 71.42 H new ATOM 0 HB3 MET A 76 -12.465 21.641 -4.606 1.00 71.42 H new ATOM 0 HG2 MET A 76 -11.627 22.962 -6.779 1.00 32.35 H new ATOM 0 HG3 MET A 76 -12.396 21.620 -7.604 1.00 32.35 H new ATOM 0 HE1 MET A 76 -16.129 21.916 -6.666 1.00 75.53 H new ATOM 0 HE2 MET A 76 -14.928 21.230 -7.786 1.00 75.53 H new ATOM 0 HE3 MET A 76 -14.892 20.787 -6.063 1.00 75.53 H new