USER MOD reduce.3.24.130724 H: found=0, std=0, add=386, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 380 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 74 LYS NZ :NH3+ -141:sc= 0.161 (180deg=-0.391) USER MOD Set 1.2: A 78 ASN : amide:sc= -1.49 K(o=-1.3,f=-7.2!) USER MOD Set 2.1: A 42 CYS SG : rot 156:sc= -68.8! USER MOD Set 2.2: A 44 ASN : amide:sc= -6.16! C(o=-2.3e+02!,f=-4e+02!) USER MOD Set 2.3: A 47 CYS SG : rot -113:sc= -46.4! USER MOD Set 2.4: A 69 CYS SG : rot 137:sc= -64.6! USER MOD Set 2.5: A 73 CYS SG : rot -150:sc= -47.8! USER MOD Set 3.1: A 29 CYS SG : rot -135:sc= -38.2! USER MOD Set 3.2: A 31 CYS SG : rot 71:sc= -39.2! USER MOD Set 3.3: A 33 ASN : amide:sc= -6.9! K(o=-1.5e+02!,f=-1.4e+02) USER MOD Set 3.4: A 36 TYR OH : rot 87:sc= 0.441 USER MOD Set 3.5: A 39 MET CE :methyl -113:sc= -6.51! (180deg=-6.29!) USER MOD Set 3.6: A 53 HIS : no HD1:sc= -14.3! C(o=-1.5e+02!,f=-1.4e+02!) USER MOD Set 3.7: A 56 CYS SG : rot -128:sc= -40.4! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 138:sc= -1.79! USER MOD Single : A 54 TYR OH : rot 40:sc= -0.704! USER MOD Single : A 60 LYS NZ :NH3+ -127:sc= -0.443 (180deg=-1.92!) USER MOD Single : A 61 GLN : amide:sc= -0.0978 X(o=-0.098,f=-0.29) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ -161:sc= -0.0253 (180deg=-0.36) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 56:sc= 0.818 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 48 N VAL A 27 -8.472 8.972 -4.937 1.00 12.50 N ATOM 49 CA VAL A 27 -7.707 7.929 -5.628 1.00 12.50 C ATOM 50 C VAL A 27 -6.346 7.735 -4.962 1.00 12.50 C ATOM 51 O VAL A 27 -5.804 8.671 -4.375 1.00 12.50 O ATOM 52 CB VAL A 27 -7.517 8.332 -7.100 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.344 7.568 -7.726 1.00 16.66 C ATOM 54 CG2 VAL A 27 -8.796 8.022 -7.881 1.00 16.66 C ATOM 0 HA VAL A 27 -8.255 6.988 -5.572 1.00 12.50 H new ATOM 0 HB VAL A 27 -7.301 9.400 -7.143 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -6.228 7.869 -8.767 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.429 7.794 -7.179 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.540 6.497 -7.678 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.663 8.307 -8.925 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -9.010 6.955 -7.821 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.628 8.583 -7.455 1.00 16.66 H new ATOM 64 N TYR A 28 -5.797 6.519 -5.053 1.00 12.50 N ATOM 65 CA TYR A 28 -4.498 6.241 -4.445 1.00 12.50 C ATOM 66 C TYR A 28 -3.619 5.361 -5.354 1.00 12.50 C ATOM 67 O TYR A 28 -2.826 5.881 -6.142 1.00 12.50 O ATOM 68 CB TYR A 28 -4.692 5.561 -3.084 1.00 12.50 C ATOM 69 CG TYR A 28 -5.362 6.506 -2.106 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.816 7.772 -1.859 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.519 6.100 -1.426 1.00 12.50 C ATOM 72 CE1 TYR A 28 -5.426 8.632 -0.935 1.00 12.50 C ATOM 73 CE2 TYR A 28 -7.131 6.961 -0.506 1.00 12.50 C ATOM 74 CZ TYR A 28 -6.583 8.225 -0.260 1.00 12.50 C ATOM 75 OH TYR A 28 -7.185 9.069 0.653 1.00 12.50 O ATOM 0 H TYR A 28 -6.225 5.727 -5.533 1.00 12.50 H new ATOM 0 HA TYR A 28 -3.984 7.192 -4.308 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.298 4.663 -3.203 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.727 5.244 -2.689 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.924 8.086 -2.381 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -6.939 5.122 -1.612 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -5.004 9.608 -0.744 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -8.025 6.650 0.013 1.00 12.50 H new ATOM 0 HH TYR A 28 -7.977 8.632 1.030 1.00 12.50 H new ATOM 85 N CYS A 29 -3.749 4.033 -5.224 1.00 12.50 N ATOM 86 CA CYS A 29 -2.947 3.080 -6.019 1.00 12.50 C ATOM 87 C CYS A 29 -2.917 3.465 -7.501 1.00 12.50 C ATOM 88 O CYS A 29 -3.872 4.046 -8.020 1.00 12.50 O ATOM 89 CB CYS A 29 -3.494 1.648 -5.808 1.00 12.50 C ATOM 90 SG CYS A 29 -3.934 0.826 -7.389 1.00 12.50 S ATOM 0 H CYS A 29 -4.401 3.590 -4.577 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.914 3.114 -5.673 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.747 1.050 -5.287 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -4.374 1.689 -5.166 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.091 0.245 -7.269 1.00 12.50 H new ATOM 95 N PHE A 30 -1.795 3.156 -8.169 1.00 12.50 N ATOM 96 CA PHE A 30 -1.624 3.488 -9.590 1.00 12.50 C ATOM 97 C PHE A 30 -2.800 2.981 -10.421 1.00 12.50 C ATOM 98 O PHE A 30 -2.929 3.303 -11.603 1.00 12.50 O ATOM 99 CB PHE A 30 -0.307 2.904 -10.136 1.00 16.66 C ATOM 100 CG PHE A 30 0.015 1.570 -9.491 1.00 16.66 C ATOM 101 CD1 PHE A 30 -0.930 0.536 -9.481 1.00 16.66 C ATOM 102 CD2 PHE A 30 1.276 1.369 -8.913 1.00 16.66 C ATOM 103 CE1 PHE A 30 -0.615 -0.695 -8.892 1.00 50.00 C ATOM 104 CE2 PHE A 30 1.591 0.139 -8.324 1.00 50.00 C ATOM 105 CZ PHE A 30 0.646 -0.893 -8.313 1.00 50.00 C ATOM 0 H PHE A 30 -0.997 2.679 -7.750 1.00 12.50 H new ATOM 0 HA PHE A 30 -1.587 4.574 -9.669 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.383 2.779 -11.216 1.00 16.66 H new ATOM 0 HB3 PHE A 30 0.507 3.605 -9.953 1.00 16.66 H new ATOM 0 HD1 PHE A 30 -1.902 0.688 -9.928 1.00 16.66 H new ATOM 0 HD2 PHE A 30 2.006 2.165 -8.922 1.00 16.66 H new ATOM 0 HE1 PHE A 30 -1.344 -1.492 -8.884 1.00 50.00 H new ATOM 0 HE2 PHE A 30 2.563 -0.014 -7.878 1.00 50.00 H new ATOM 0 HZ PHE A 30 0.888 -1.842 -7.858 1.00 50.00 H new ATOM 115 N CYS A 31 -3.659 2.204 -9.778 1.00 12.50 N ATOM 116 CA CYS A 31 -4.842 1.654 -10.420 1.00 12.50 C ATOM 117 C CYS A 31 -5.944 2.718 -10.470 1.00 12.50 C ATOM 118 O CYS A 31 -7.127 2.415 -10.639 1.00 12.50 O ATOM 119 CB CYS A 31 -5.298 0.418 -9.641 1.00 12.50 C ATOM 120 SG CYS A 31 -4.363 0.317 -8.067 1.00 12.50 S ATOM 0 H CYS A 31 -3.555 1.938 -8.799 1.00 12.50 H new ATOM 0 HA CYS A 31 -4.615 1.358 -11.444 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.368 0.475 -9.439 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -5.133 -0.482 -10.234 1.00 12.50 H new ATOM 0 HG CYS A 31 -4.757 1.262 -7.267 1.00 12.50 H new ATOM 125 N ARG A 32 -5.507 3.973 -10.350 1.00 12.50 N ATOM 126 CA ARG A 32 -6.377 5.150 -10.400 1.00 12.50 C ATOM 127 C ARG A 32 -7.793 4.921 -9.848 1.00 12.50 C ATOM 128 O ARG A 32 -8.772 5.226 -10.524 1.00 12.50 O ATOM 129 CB ARG A 32 -6.472 5.662 -11.847 1.00 12.50 C ATOM 130 CG ARG A 32 -6.762 4.510 -12.827 1.00 12.50 C ATOM 131 CD ARG A 32 -6.832 5.074 -14.249 1.00 50.00 C ATOM 132 NE ARG A 32 -6.608 4.027 -15.244 1.00 50.00 N ATOM 133 CZ ARG A 32 -5.382 3.615 -15.561 1.00 50.00 C ATOM 134 NH1 ARG A 32 -4.342 4.062 -14.908 1.00 50.00 N ATOM 135 NH2 ARG A 32 -5.224 2.744 -16.518 1.00 50.00 N ATOM 0 H ARG A 32 -4.523 4.204 -10.213 1.00 12.50 H new ATOM 0 HA ARG A 32 -5.913 5.889 -9.747 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -7.260 6.412 -11.919 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -5.539 6.153 -12.124 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -5.981 3.753 -12.760 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -7.702 4.023 -12.568 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -7.807 5.533 -14.413 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -6.085 5.859 -14.369 1.00 50.00 H new ATOM 0 HE ARG A 32 -7.411 3.601 -15.707 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -4.466 4.732 -14.149 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -3.407 3.741 -15.158 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -6.036 2.383 -17.018 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -4.288 2.424 -16.767 1.00 50.00 H new ATOM 149 N ASN A 33 -7.913 4.443 -8.608 1.00 12.50 N ATOM 150 CA ASN A 33 -9.247 4.264 -8.014 1.00 12.50 C ATOM 151 C ASN A 33 -9.236 4.664 -6.546 1.00 12.50 C ATOM 152 O ASN A 33 -8.180 4.858 -5.945 1.00 12.50 O ATOM 153 CB ASN A 33 -9.783 2.833 -8.169 1.00 12.50 C ATOM 154 CG ASN A 33 -8.684 1.809 -7.970 1.00 12.50 C ATOM 155 OD1 ASN A 33 -8.662 0.778 -8.644 1.00 50.00 O ATOM 156 ND2 ASN A 33 -7.766 2.027 -7.081 1.00 50.00 N ATOM 0 H ASN A 33 -7.132 4.179 -8.008 1.00 12.50 H new ATOM 0 HA ASN A 33 -9.923 4.918 -8.564 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.579 2.660 -7.445 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.221 2.712 -9.160 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -7.022 1.344 -6.938 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -7.787 2.882 -6.525 1.00 50.00 H new ATOM 163 N VAL A 34 -10.433 4.826 -6.001 1.00 12.50 N ATOM 164 CA VAL A 34 -10.600 5.260 -4.619 1.00 12.50 C ATOM 165 C VAL A 34 -10.480 4.094 -3.639 1.00 12.50 C ATOM 166 O VAL A 34 -10.492 2.924 -4.030 1.00 12.50 O ATOM 167 CB VAL A 34 -11.964 5.952 -4.495 1.00 12.50 C ATOM 168 CG1 VAL A 34 -12.446 5.968 -3.045 1.00 12.50 C ATOM 169 CG2 VAL A 34 -11.841 7.391 -4.993 1.00 12.50 C ATOM 0 H VAL A 34 -11.309 4.663 -6.497 1.00 12.50 H new ATOM 0 HA VAL A 34 -9.804 5.958 -4.361 1.00 12.50 H new ATOM 0 HB VAL A 34 -12.687 5.398 -5.094 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -13.415 6.465 -2.989 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -12.541 4.945 -2.682 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -11.726 6.506 -2.428 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -12.807 7.889 -4.908 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -11.104 7.923 -4.391 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -11.524 7.389 -6.036 1.00 12.50 H new ATOM 179 N SER A 35 -10.356 4.444 -2.362 1.00 12.50 N ATOM 180 CA SER A 35 -10.216 3.463 -1.292 1.00 12.50 C ATOM 181 C SER A 35 -11.526 2.734 -1.024 1.00 12.50 C ATOM 182 O SER A 35 -12.392 3.244 -0.310 1.00 12.50 O ATOM 183 CB SER A 35 -9.787 4.178 -0.012 1.00 12.50 C ATOM 184 OG SER A 35 -9.697 3.241 1.053 1.00 12.50 O ATOM 0 H SER A 35 -10.350 5.412 -2.041 1.00 12.50 H new ATOM 0 HA SER A 35 -9.470 2.731 -1.602 1.00 12.50 H new ATOM 0 HB2 SER A 35 -8.824 4.666 -0.162 1.00 12.50 H new ATOM 0 HB3 SER A 35 -10.505 4.959 0.238 1.00 12.50 H new ATOM 0 HG SER A 35 -8.892 3.423 1.582 1.00 12.50 H new ATOM 190 N TYR A 36 -11.662 1.534 -1.579 1.00 12.50 N ATOM 191 CA TYR A 36 -12.874 0.751 -1.360 1.00 12.50 C ATOM 192 C TYR A 36 -13.005 0.402 0.123 1.00 12.50 C ATOM 193 O TYR A 36 -14.055 0.612 0.735 1.00 12.50 O ATOM 194 CB TYR A 36 -12.861 -0.545 -2.185 1.00 12.50 C ATOM 195 CG TYR A 36 -11.677 -0.586 -3.128 1.00 12.50 C ATOM 196 CD1 TYR A 36 -11.646 0.240 -4.258 1.00 12.50 C ATOM 197 CD2 TYR A 36 -10.624 -1.473 -2.879 1.00 12.50 C ATOM 198 CE1 TYR A 36 -10.562 0.176 -5.143 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.537 -1.534 -3.760 1.00 12.50 C ATOM 200 CZ TYR A 36 -9.508 -0.709 -4.894 1.00 12.50 C ATOM 201 OH TYR A 36 -8.445 -0.780 -5.772 1.00 12.50 O ATOM 0 H TYR A 36 -10.963 1.088 -2.173 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.724 1.355 -1.679 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -12.825 -1.404 -1.515 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.786 -0.624 -2.756 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.458 0.927 -4.447 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -10.649 -2.111 -2.008 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -10.540 0.810 -6.017 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -8.722 -2.216 -3.566 1.00 12.50 H new ATOM 0 HH TYR A 36 -7.777 -0.105 -5.532 1.00 12.50 H new ATOM 211 N GLY A 37 -11.929 -0.134 0.693 1.00 16.66 N ATOM 212 CA GLY A 37 -11.927 -0.509 2.102 1.00 16.66 C ATOM 213 C GLY A 37 -10.501 -0.707 2.605 1.00 16.66 C ATOM 214 O GLY A 37 -9.753 0.258 2.754 1.00 16.66 O ATOM 0 H GLY A 37 -11.053 -0.317 0.204 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.421 0.264 2.690 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.497 -1.428 2.240 1.00 16.66 H new ATOM 218 N PRO A 38 -10.120 -1.935 2.854 1.00 12.50 N ATOM 219 CA PRO A 38 -8.750 -2.287 3.342 1.00 12.50 C ATOM 220 C PRO A 38 -7.653 -1.550 2.563 1.00 12.50 C ATOM 221 O PRO A 38 -7.393 -1.854 1.397 1.00 12.50 O ATOM 222 CB PRO A 38 -8.682 -3.796 3.111 1.00 50.00 C ATOM 223 CG PRO A 38 -10.090 -4.276 3.205 1.00 50.00 C ATOM 224 CD PRO A 38 -10.965 -3.134 2.699 1.00 50.00 C ATOM 0 HA PRO A 38 -8.586 -2.000 4.381 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.253 -4.025 2.135 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -8.052 -4.279 3.857 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -10.236 -5.174 2.604 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.345 -4.535 4.233 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.255 -3.285 1.659 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.885 -3.051 3.278 1.00 50.00 H new ATOM 232 N MET A 39 -7.033 -0.564 3.216 1.00 12.50 N ATOM 233 CA MET A 39 -5.983 0.235 2.583 1.00 12.50 C ATOM 234 C MET A 39 -4.668 0.158 3.358 1.00 12.50 C ATOM 235 O MET A 39 -4.603 -0.435 4.436 1.00 12.50 O ATOM 236 CB MET A 39 -6.439 1.694 2.507 1.00 12.50 C ATOM 237 CG MET A 39 -7.149 1.936 1.177 1.00 12.50 C ATOM 238 SD MET A 39 -6.866 3.644 0.657 1.00 12.50 S ATOM 239 CE MET A 39 -5.298 3.348 -0.191 1.00 12.50 C ATOM 0 H MET A 39 -7.240 -0.301 4.180 1.00 12.50 H new ATOM 0 HA MET A 39 -5.809 -0.166 1.584 1.00 12.50 H new ATOM 0 HB2 MET A 39 -7.110 1.920 3.336 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.581 2.360 2.600 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.775 1.246 0.420 1.00 12.50 H new ATOM 0 HG3 MET A 39 -8.217 1.747 1.281 1.00 12.50 H new ATOM 0 HE1 MET A 39 -4.493 3.846 0.349 1.00 12.50 H new ATOM 0 HE2 MET A 39 -5.102 2.277 -0.229 1.00 12.50 H new ATOM 0 HE3 MET A 39 -5.353 3.743 -1.205 1.00 12.50 H new ATOM 249 N VAL A 40 -3.623 0.770 2.796 1.00 12.50 N ATOM 250 CA VAL A 40 -2.305 0.774 3.429 1.00 12.50 C ATOM 251 C VAL A 40 -1.427 1.876 2.831 1.00 12.50 C ATOM 252 O VAL A 40 -1.653 2.315 1.703 1.00 12.50 O ATOM 253 CB VAL A 40 -1.629 -0.586 3.231 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.504 -0.890 1.733 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.235 -0.572 3.866 1.00 12.50 C ATOM 0 H VAL A 40 -3.665 1.267 1.906 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.432 0.965 4.495 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.235 -1.356 3.708 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -1.023 -1.858 1.597 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.496 -0.912 1.282 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.904 -0.116 1.254 1.00 12.50 H new ATOM 0 HG21 VAL A 40 0.240 -1.542 3.722 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.371 0.203 3.396 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.323 -0.366 4.933 1.00 12.50 H new ATOM 265 N ALA A 41 -0.425 2.311 3.595 1.00 12.50 N ATOM 266 CA ALA A 41 0.490 3.358 3.135 1.00 12.50 C ATOM 267 C ALA A 41 1.877 2.778 2.856 1.00 12.50 C ATOM 268 O ALA A 41 2.385 1.968 3.633 1.00 12.50 O ATOM 269 CB ALA A 41 0.600 4.455 4.196 1.00 50.00 C ATOM 0 H ALA A 41 -0.226 1.957 4.531 1.00 12.50 H new ATOM 0 HA ALA A 41 0.094 3.780 2.212 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.282 5.231 3.848 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.384 4.890 4.373 1.00 50.00 H new ATOM 0 HB3 ALA A 41 0.980 4.027 5.124 1.00 50.00 H new ATOM 275 N CYS A 42 2.486 3.199 1.744 1.00 12.50 N ATOM 276 CA CYS A 42 3.816 2.711 1.373 1.00 12.50 C ATOM 277 C CYS A 42 4.810 2.943 2.510 1.00 12.50 C ATOM 278 O CYS A 42 5.226 4.075 2.765 1.00 12.50 O ATOM 279 CB CYS A 42 4.314 3.414 0.100 1.00 12.50 C ATOM 280 SG CYS A 42 5.225 2.182 -0.982 1.00 12.50 S ATOM 0 H CYS A 42 2.083 3.871 1.090 1.00 12.50 H new ATOM 0 HA CYS A 42 3.741 1.641 1.181 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.472 3.840 -0.446 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.974 4.240 0.363 1.00 12.50 H new ATOM 0 HG CYS A 42 5.206 2.591 -2.216 1.00 12.50 H new ATOM 285 N ASP A 43 5.188 1.859 3.185 1.00 12.50 N ATOM 286 CA ASP A 43 6.134 1.941 4.294 1.00 12.50 C ATOM 287 C ASP A 43 7.563 1.995 3.762 1.00 12.50 C ATOM 288 O ASP A 43 8.512 1.648 4.466 1.00 12.50 O ATOM 289 CB ASP A 43 5.969 0.720 5.208 1.00 12.50 C ATOM 290 CG ASP A 43 4.495 0.512 5.541 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.928 1.369 6.198 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.953 -0.499 5.130 1.00 12.50 O ATOM 0 H ASP A 43 4.854 0.916 2.983 1.00 12.50 H new ATOM 0 HA ASP A 43 5.933 2.848 4.863 1.00 12.50 H new ATOM 0 HB2 ASP A 43 6.368 -0.168 4.718 1.00 12.50 H new ATOM 0 HB3 ASP A 43 6.541 0.862 6.125 1.00 12.50 H new ATOM 297 N ASN A 44 7.701 2.419 2.508 1.00 12.50 N ATOM 298 CA ASN A 44 9.010 2.502 1.867 1.00 12.50 C ATOM 299 C ASN A 44 9.394 3.957 1.589 1.00 12.50 C ATOM 300 O ASN A 44 8.700 4.663 0.860 1.00 12.50 O ATOM 301 CB ASN A 44 8.976 1.698 0.560 1.00 12.50 C ATOM 302 CG ASN A 44 10.045 2.186 -0.419 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.764 2.349 -1.606 1.00 12.50 O ATOM 304 ND2 ASN A 44 11.257 2.420 0.001 1.00 12.50 N ATOM 0 H ASN A 44 6.923 2.710 1.916 1.00 12.50 H new ATOM 0 HA ASN A 44 9.762 2.085 2.536 1.00 12.50 H new ATOM 0 HB2 ASN A 44 9.133 0.641 0.776 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.991 1.787 0.101 1.00 12.50 H new ATOM 0 HD21 ASN A 44 11.971 2.738 -0.654 1.00 12.50 H new ATOM 0 HD22 ASN A 44 11.491 2.285 0.985 1.00 12.50 H new ATOM 311 N PRO A 45 10.487 4.407 2.157 1.00 12.50 N ATOM 312 CA PRO A 45 10.996 5.799 1.973 1.00 12.50 C ATOM 313 C PRO A 45 10.876 6.304 0.531 1.00 12.50 C ATOM 314 O PRO A 45 10.704 7.502 0.303 1.00 12.50 O ATOM 315 CB PRO A 45 12.461 5.684 2.393 1.00 25.00 C ATOM 316 CG PRO A 45 12.483 4.603 3.420 1.00 25.00 C ATOM 317 CD PRO A 45 11.363 3.628 3.053 1.00 25.00 C ATOM 0 HA PRO A 45 10.421 6.522 2.552 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.097 5.435 1.544 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.830 6.625 2.802 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.449 4.098 3.430 1.00 25.00 H new ATOM 0 HG3 PRO A 45 12.328 5.013 4.418 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.754 2.741 2.555 1.00 25.00 H new ATOM 0 HD3 PRO A 45 10.826 3.287 3.938 1.00 25.00 H new ATOM 325 N ALA A 46 10.964 5.390 -0.436 1.00 12.50 N ATOM 326 CA ALA A 46 10.858 5.768 -1.845 1.00 12.50 C ATOM 327 C ALA A 46 9.394 5.818 -2.280 1.00 12.50 C ATOM 328 O ALA A 46 8.898 6.877 -2.657 1.00 12.50 O ATOM 329 CB ALA A 46 11.621 4.771 -2.722 1.00 50.00 C ATOM 0 H ALA A 46 11.107 4.393 -0.272 1.00 12.50 H new ATOM 0 HA ALA A 46 11.296 6.759 -1.965 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.533 5.065 -3.768 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.672 4.763 -2.434 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.201 3.774 -2.589 1.00 50.00 H new ATOM 335 N CYS A 47 8.721 4.658 -2.210 1.00 12.50 N ATOM 336 CA CYS A 47 7.299 4.524 -2.579 1.00 12.50 C ATOM 337 C CYS A 47 6.728 5.818 -3.183 1.00 12.50 C ATOM 338 O CYS A 47 6.414 6.760 -2.453 1.00 12.50 O ATOM 339 CB CYS A 47 6.484 4.180 -1.329 1.00 12.50 C ATOM 340 SG CYS A 47 6.084 2.379 -1.233 1.00 12.50 S ATOM 0 H CYS A 47 9.146 3.785 -1.896 1.00 12.50 H new ATOM 0 HA CYS A 47 7.232 3.736 -3.329 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.042 4.475 -0.440 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.559 4.757 -1.330 1.00 12.50 H new ATOM 0 HG CYS A 47 4.803 2.211 -1.376 1.00 12.50 H new ATOM 345 N PRO A 48 6.584 5.878 -4.485 1.00 12.50 N ATOM 346 CA PRO A 48 6.033 7.079 -5.193 1.00 12.50 C ATOM 347 C PRO A 48 4.794 7.680 -4.511 1.00 12.50 C ATOM 348 O PRO A 48 4.572 8.891 -4.579 1.00 12.50 O ATOM 349 CB PRO A 48 5.686 6.541 -6.582 1.00 25.00 C ATOM 350 CG PRO A 48 6.636 5.411 -6.809 1.00 25.00 C ATOM 351 CD PRO A 48 6.934 4.806 -5.435 1.00 25.00 C ATOM 0 HA PRO A 48 6.750 7.900 -5.202 1.00 12.50 H new ATOM 0 HB2 PRO A 48 4.651 6.201 -6.626 1.00 25.00 H new ATOM 0 HB3 PRO A 48 5.801 7.312 -7.344 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.199 4.666 -7.474 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.552 5.764 -7.283 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.342 3.908 -5.258 1.00 25.00 H new ATOM 0 HD3 PRO A 48 7.982 4.520 -5.344 1.00 25.00 H new ATOM 359 N PHE A 49 3.994 6.835 -3.857 1.00 12.50 N ATOM 360 CA PHE A 49 2.786 7.303 -3.167 1.00 12.50 C ATOM 361 C PHE A 49 2.782 6.796 -1.724 1.00 12.50 C ATOM 362 O PHE A 49 3.715 6.111 -1.304 1.00 12.50 O ATOM 363 CB PHE A 49 1.534 6.803 -3.906 1.00 50.00 C ATOM 364 CG PHE A 49 1.146 7.783 -4.988 1.00 50.00 C ATOM 365 CD1 PHE A 49 0.395 8.922 -4.670 1.00 50.00 C ATOM 366 CD2 PHE A 49 1.531 7.547 -6.314 1.00 50.00 C ATOM 367 CE1 PHE A 49 0.031 9.824 -5.678 1.00 50.00 C ATOM 368 CE2 PHE A 49 1.166 8.448 -7.321 1.00 50.00 C ATOM 369 CZ PHE A 49 0.417 9.586 -7.004 1.00 50.00 C ATOM 0 H PHE A 49 4.157 5.830 -3.790 1.00 12.50 H new ATOM 0 HA PHE A 49 2.779 8.393 -3.159 1.00 12.50 H new ATOM 0 HB2 PHE A 49 1.727 5.823 -4.343 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.711 6.681 -3.202 1.00 50.00 H new ATOM 0 HD1 PHE A 49 0.097 9.105 -3.648 1.00 50.00 H new ATOM 0 HD2 PHE A 49 2.110 6.669 -6.560 1.00 50.00 H new ATOM 0 HE1 PHE A 49 -0.547 10.703 -5.433 1.00 50.00 H new ATOM 0 HE2 PHE A 49 1.463 8.265 -8.343 1.00 50.00 H new ATOM 0 HZ PHE A 49 0.136 10.281 -7.781 1.00 50.00 H new ATOM 379 N GLU A 50 1.737 7.132 -0.963 1.00 12.50 N ATOM 380 CA GLU A 50 1.653 6.692 0.434 1.00 12.50 C ATOM 381 C GLU A 50 0.253 6.172 0.760 1.00 12.50 C ATOM 382 O GLU A 50 -0.202 6.248 1.901 1.00 12.50 O ATOM 383 CB GLU A 50 2.031 7.842 1.380 1.00 12.50 C ATOM 384 CG GLU A 50 3.512 7.717 1.759 1.00 12.50 C ATOM 385 CD GLU A 50 3.898 8.761 2.811 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.164 9.723 2.973 1.00 12.50 O ATOM 387 OE2 GLU A 50 4.931 8.583 3.438 1.00 12.50 O ATOM 0 H GLU A 50 0.950 7.697 -1.282 1.00 12.50 H new ATOM 0 HA GLU A 50 2.360 5.875 0.576 1.00 12.50 H new ATOM 0 HB2 GLU A 50 1.847 8.802 0.897 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.410 7.811 2.275 1.00 12.50 H new ATOM 0 HG2 GLU A 50 3.710 6.717 2.144 1.00 12.50 H new ATOM 0 HG3 GLU A 50 4.131 7.844 0.871 1.00 12.50 H new ATOM 394 N TRP A 51 -0.411 5.626 -0.255 1.00 12.50 N ATOM 395 CA TRP A 51 -1.752 5.069 -0.093 1.00 12.50 C ATOM 396 C TRP A 51 -2.039 4.095 -1.238 1.00 12.50 C ATOM 397 O TRP A 51 -1.896 4.448 -2.408 1.00 12.50 O ATOM 398 CB TRP A 51 -2.803 6.186 -0.099 1.00 12.50 C ATOM 399 CG TRP A 51 -2.814 6.914 1.213 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.370 8.180 1.396 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.292 6.457 2.517 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.540 8.528 2.723 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.103 7.502 3.455 1.00 12.50 C ATOM 404 CE3 TRP A 51 -3.861 5.254 2.976 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.467 7.361 4.795 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.227 5.109 4.326 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.031 6.161 5.233 1.00 12.50 C ATOM 0 H TRP A 51 -0.041 5.557 -1.203 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.802 4.546 0.862 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.591 6.886 -0.907 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.789 5.763 -0.294 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.951 8.815 0.629 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.281 9.434 3.114 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -4.017 4.437 2.287 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.313 8.175 5.489 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -4.662 4.181 4.667 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.316 6.043 6.268 1.00 12.50 H new ATOM 418 N PHE A 52 -2.419 2.866 -0.896 1.00 12.50 N ATOM 419 CA PHE A 52 -2.705 1.849 -1.909 1.00 12.50 C ATOM 420 C PHE A 52 -3.757 0.875 -1.389 1.00 12.50 C ATOM 421 O PHE A 52 -3.690 0.425 -0.246 1.00 12.50 O ATOM 422 CB PHE A 52 -1.428 1.073 -2.278 1.00 12.50 C ATOM 423 CG PHE A 52 -0.298 2.033 -2.595 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.262 2.811 -1.576 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.189 2.146 -3.905 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.303 3.698 -1.860 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.234 3.037 -4.188 1.00 12.50 C ATOM 428 CZ PHE A 52 1.790 3.810 -3.163 1.00 12.50 C ATOM 0 H PHE A 52 -2.536 2.550 0.067 1.00 12.50 H new ATOM 0 HA PHE A 52 -3.081 2.352 -2.800 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.140 0.422 -1.453 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.621 0.432 -3.138 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.112 2.725 -0.566 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.240 1.548 -4.695 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.731 4.298 -1.071 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.609 3.127 -5.197 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.597 4.494 -3.380 1.00 12.50 H new ATOM 438 N HIS A 53 -4.733 0.563 -2.235 1.00 12.50 N ATOM 439 CA HIS A 53 -5.807 -0.355 -1.853 1.00 12.50 C ATOM 440 C HIS A 53 -5.342 -1.797 -1.996 1.00 12.50 C ATOM 441 O HIS A 53 -4.363 -2.072 -2.691 1.00 12.50 O ATOM 442 CB HIS A 53 -7.039 -0.111 -2.732 1.00 12.50 C ATOM 443 CG HIS A 53 -6.958 1.264 -3.337 1.00 12.50 C ATOM 444 ND1 HIS A 53 -6.538 1.470 -4.635 1.00 12.50 N ATOM 445 CD2 HIS A 53 -7.205 2.511 -2.822 1.00 12.50 C ATOM 446 CE1 HIS A 53 -6.538 2.797 -4.856 1.00 12.50 C ATOM 447 NE2 HIS A 53 -6.937 3.476 -3.785 1.00 12.50 N ATOM 0 H HIS A 53 -4.805 0.928 -3.185 1.00 12.50 H new ATOM 0 HA HIS A 53 -6.071 -0.174 -0.811 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.093 -0.864 -3.519 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.948 -0.206 -2.138 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -7.555 2.712 -1.820 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -6.249 3.255 -5.790 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -7.027 4.488 -3.691 1.00 12.50 H new ATOM 456 N TYR A 54 -6.036 -2.718 -1.332 1.00 12.50 N ATOM 457 CA TYR A 54 -5.660 -4.127 -1.400 1.00 12.50 C ATOM 458 C TYR A 54 -6.105 -4.739 -2.725 1.00 12.50 C ATOM 459 O TYR A 54 -5.572 -5.764 -3.148 1.00 12.50 O ATOM 460 CB TYR A 54 -6.265 -4.896 -0.223 1.00 12.50 C ATOM 461 CG TYR A 54 -5.694 -4.379 1.087 1.00 12.50 C ATOM 462 CD1 TYR A 54 -4.699 -3.385 1.098 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.170 -4.891 2.297 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.194 -2.916 2.311 1.00 12.50 C ATOM 465 CE2 TYR A 54 -5.662 -4.416 3.510 1.00 12.50 C ATOM 466 CZ TYR A 54 -4.675 -3.429 3.518 1.00 50.00 C ATOM 467 OH TYR A 54 -4.175 -2.963 4.716 1.00 50.00 O ATOM 0 H TYR A 54 -6.849 -2.519 -0.749 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.574 -4.198 -1.339 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.349 -4.785 -0.225 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.053 -5.960 -0.326 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.326 -2.985 0.167 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -6.933 -5.656 2.295 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.429 -2.154 2.317 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.034 -4.814 4.443 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.048 -1.993 4.662 1.00 50.00 H new ATOM 477 N GLY A 55 -7.058 -4.081 -3.388 1.00 12.50 N ATOM 478 CA GLY A 55 -7.539 -4.547 -4.686 1.00 12.50 C ATOM 479 C GLY A 55 -6.498 -4.222 -5.745 1.00 12.50 C ATOM 480 O GLY A 55 -6.296 -4.973 -6.700 1.00 12.50 O ATOM 0 H GLY A 55 -7.508 -3.231 -3.049 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -7.723 -5.621 -4.656 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.487 -4.068 -4.930 1.00 12.50 H new ATOM 484 N CYS A 56 -5.828 -3.095 -5.536 1.00 12.50 N ATOM 485 CA CYS A 56 -4.775 -2.636 -6.428 1.00 12.50 C ATOM 486 C CYS A 56 -3.576 -3.568 -6.332 1.00 12.50 C ATOM 487 O CYS A 56 -3.065 -4.060 -7.337 1.00 12.50 O ATOM 488 CB CYS A 56 -4.343 -1.227 -5.996 1.00 12.50 C ATOM 489 SG CYS A 56 -4.310 -0.077 -7.419 1.00 12.50 S ATOM 0 H CYS A 56 -6.000 -2.476 -4.744 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.145 -2.625 -7.453 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.029 -0.851 -5.237 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.355 -1.271 -5.538 1.00 12.50 H new ATOM 0 HG CYS A 56 -3.158 0.523 -7.465 1.00 12.50 H new ATOM 494 N VAL A 57 -3.122 -3.773 -5.102 1.00 12.50 N ATOM 495 CA VAL A 57 -1.960 -4.611 -4.835 1.00 12.50 C ATOM 496 C VAL A 57 -2.361 -6.067 -4.581 1.00 12.50 C ATOM 497 O VAL A 57 -3.299 -6.580 -5.201 1.00 12.50 O ATOM 498 CB VAL A 57 -1.223 -4.053 -3.617 1.00 12.50 C ATOM 499 CG1 VAL A 57 -0.933 -2.564 -3.841 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.095 -4.221 -2.364 1.00 12.50 C ATOM 0 H VAL A 57 -3.545 -3.367 -4.267 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.311 -4.599 -5.711 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.287 -4.593 -3.479 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.407 -2.161 -2.975 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.313 -2.444 -4.730 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -1.872 -2.027 -3.978 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.567 -3.823 -1.497 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -3.032 -3.681 -2.498 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.305 -5.279 -2.206 1.00 12.50 H new ATOM 510 N GLY A 58 -1.634 -6.726 -3.672 1.00 12.50 N ATOM 511 CA GLY A 58 -1.906 -8.128 -3.355 1.00 12.50 C ATOM 512 C GLY A 58 -1.632 -8.463 -1.885 1.00 12.50 C ATOM 513 O GLY A 58 -0.479 -8.603 -1.477 1.00 12.50 O ATOM 0 H GLY A 58 -0.861 -6.314 -3.149 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -2.947 -8.354 -3.588 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.292 -8.766 -3.990 1.00 12.50 H new ATOM 517 N LEU A 59 -2.711 -8.636 -1.111 1.00 12.50 N ATOM 518 CA LEU A 59 -2.607 -9.008 0.305 1.00 12.50 C ATOM 519 C LEU A 59 -3.980 -9.051 0.977 1.00 12.50 C ATOM 520 O LEU A 59 -4.946 -8.457 0.499 1.00 12.50 O ATOM 521 CB LEU A 59 -1.672 -8.078 1.117 1.00 12.50 C ATOM 522 CG LEU A 59 -1.747 -6.586 0.707 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.054 -6.228 -0.006 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.637 -5.725 1.968 1.00 12.50 C ATOM 0 H LEU A 59 -3.669 -8.524 -1.443 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.166 -10.005 0.306 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -1.921 -8.165 2.175 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -0.645 -8.424 1.001 1.00 12.50 H new ATOM 0 HG LEU A 59 -0.928 -6.400 0.012 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.047 -5.170 -0.268 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.150 -6.826 -0.912 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -3.897 -6.433 0.654 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.688 -4.671 1.695 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.457 -5.965 2.645 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.687 -5.925 2.464 1.00 12.50 H new ATOM 536 N LYS A 60 -4.039 -9.764 2.103 1.00 12.50 N ATOM 537 CA LYS A 60 -5.270 -9.892 2.881 1.00 12.50 C ATOM 538 C LYS A 60 -5.063 -9.248 4.240 1.00 12.50 C ATOM 539 O LYS A 60 -4.553 -9.885 5.163 1.00 12.50 O ATOM 540 CB LYS A 60 -5.632 -11.369 3.077 1.00 50.00 C ATOM 541 CG LYS A 60 -5.758 -12.066 1.720 1.00 50.00 C ATOM 542 CD LYS A 60 -5.929 -13.577 1.934 1.00 50.00 C ATOM 543 CE LYS A 60 -4.584 -14.202 2.326 1.00 50.00 C ATOM 544 NZ LYS A 60 -4.505 -14.329 3.810 1.00 50.00 N ATOM 0 H LYS A 60 -3.242 -10.264 2.498 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.081 -9.399 2.345 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -4.868 -11.862 3.678 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -6.571 -11.451 3.625 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -6.611 -11.667 1.172 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -4.872 -11.872 1.116 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -6.667 -13.762 2.714 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -6.305 -14.042 1.023 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -4.478 -15.182 1.861 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -3.764 -13.584 1.960 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -3.630 -13.882 4.151 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -5.325 -13.858 4.243 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -4.505 -15.335 4.073 1.00 50.00 H new ATOM 558 N GLN A 61 -5.441 -7.976 4.353 1.00 12.50 N ATOM 559 CA GLN A 61 -5.274 -7.237 5.603 1.00 12.50 C ATOM 560 C GLN A 61 -3.797 -6.915 5.824 1.00 12.50 C ATOM 561 O GLN A 61 -2.958 -7.816 5.851 1.00 12.50 O ATOM 562 CB GLN A 61 -5.812 -8.043 6.795 1.00 25.00 C ATOM 563 CG GLN A 61 -7.209 -8.591 6.475 1.00 25.00 C ATOM 564 CD GLN A 61 -8.171 -7.444 6.181 1.00 50.00 C ATOM 565 OE1 GLN A 61 -8.215 -6.463 6.922 1.00 50.00 O ATOM 566 NE2 GLN A 61 -8.952 -7.512 5.137 1.00 50.00 N ATOM 0 H GLN A 61 -5.864 -7.437 3.597 1.00 12.50 H new ATOM 0 HA GLN A 61 -5.842 -6.310 5.529 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -5.134 -8.865 7.023 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.856 -7.410 7.682 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -7.157 -9.261 5.616 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.578 -9.179 7.316 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -8.914 -8.326 4.524 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -9.600 -6.751 4.935 1.00 50.00 H new ATOM 575 N ALA A 62 -3.488 -5.626 5.968 1.00 12.50 N ATOM 576 CA ALA A 62 -2.106 -5.183 6.173 1.00 12.50 C ATOM 577 C ALA A 62 -1.357 -6.120 7.130 1.00 12.50 C ATOM 578 O ALA A 62 -1.577 -6.084 8.341 1.00 12.50 O ATOM 579 CB ALA A 62 -2.088 -3.757 6.740 1.00 50.00 C ATOM 0 H ALA A 62 -4.173 -4.871 5.947 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.604 -5.201 5.206 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -1.057 -3.438 6.889 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.580 -3.081 6.041 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.615 -3.738 7.694 1.00 50.00 H new ATOM 585 N PRO A 63 -0.479 -6.953 6.609 1.00 16.66 N ATOM 586 CA PRO A 63 0.323 -7.913 7.430 1.00 16.66 C ATOM 587 C PRO A 63 1.026 -7.231 8.604 1.00 16.66 C ATOM 588 O PRO A 63 1.619 -6.162 8.449 1.00 16.66 O ATOM 589 CB PRO A 63 1.354 -8.495 6.446 1.00 16.66 C ATOM 590 CG PRO A 63 1.244 -7.687 5.192 1.00 16.66 C ATOM 591 CD PRO A 63 -0.154 -7.080 5.184 1.00 16.66 C ATOM 0 HA PRO A 63 -0.314 -8.674 7.881 1.00 16.66 H new ATOM 0 HB2 PRO A 63 2.361 -8.436 6.859 1.00 16.66 H new ATOM 0 HB3 PRO A 63 1.151 -9.548 6.249 1.00 16.66 H new ATOM 0 HG2 PRO A 63 2.005 -6.907 5.166 1.00 16.66 H new ATOM 0 HG3 PRO A 63 1.399 -8.313 4.313 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -0.169 -6.113 4.681 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -0.867 -7.721 4.665 1.00 16.66 H new ATOM 599 N LYS A 64 0.953 -7.866 9.775 1.00 25.00 N ATOM 600 CA LYS A 64 1.581 -7.335 10.985 1.00 25.00 C ATOM 601 C LYS A 64 1.203 -5.867 11.196 1.00 25.00 C ATOM 602 O LYS A 64 0.042 -5.556 11.466 1.00 25.00 O ATOM 603 CB LYS A 64 3.105 -7.494 10.897 1.00 25.00 C ATOM 604 CG LYS A 64 3.454 -8.986 10.870 1.00 25.00 C ATOM 605 CD LYS A 64 4.970 -9.168 10.988 1.00 25.00 C ATOM 606 CE LYS A 64 5.318 -10.649 10.806 1.00 25.00 C ATOM 607 NZ LYS A 64 6.777 -10.849 11.028 1.00 25.00 N ATOM 0 H LYS A 64 0.464 -8.751 9.911 1.00 25.00 H new ATOM 0 HA LYS A 64 1.217 -7.901 11.843 1.00 25.00 H new ATOM 0 HB2 LYS A 64 3.483 -7.003 10.000 1.00 25.00 H new ATOM 0 HB3 LYS A 64 3.583 -7.012 11.750 1.00 25.00 H new ATOM 0 HG2 LYS A 64 2.952 -9.501 11.689 1.00 25.00 H new ATOM 0 HG3 LYS A 64 3.096 -9.436 9.944 1.00 25.00 H new ATOM 0 HD2 LYS A 64 5.480 -8.568 10.234 1.00 25.00 H new ATOM 0 HD3 LYS A 64 5.315 -8.818 11.961 1.00 25.00 H new ATOM 0 HE2 LYS A 64 4.746 -11.256 11.508 1.00 25.00 H new ATOM 0 HE3 LYS A 64 5.044 -10.977 9.803 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 7.012 -11.854 10.904 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 7.314 -10.281 10.342 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 7.025 -10.552 11.993 1.00 25.00 H new ATOM 621 N GLY A 65 2.181 -4.969 11.075 1.00 25.00 N ATOM 622 CA GLY A 65 1.923 -3.545 11.256 1.00 25.00 C ATOM 623 C GLY A 65 1.311 -2.943 9.998 1.00 25.00 C ATOM 624 O GLY A 65 0.125 -2.610 9.968 1.00 25.00 O ATOM 0 H GLY A 65 3.149 -5.202 10.855 1.00 25.00 H new ATOM 0 HA2 GLY A 65 1.250 -3.397 12.100 1.00 25.00 H new ATOM 0 HA3 GLY A 65 2.853 -3.030 11.496 1.00 25.00 H new ATOM 628 N LYS A 66 2.132 -2.806 8.964 1.00 12.50 N ATOM 629 CA LYS A 66 1.673 -2.244 7.697 1.00 12.50 C ATOM 630 C LYS A 66 2.185 -3.088 6.529 1.00 12.50 C ATOM 631 O LYS A 66 2.866 -4.094 6.737 1.00 12.50 O ATOM 632 CB LYS A 66 2.171 -0.800 7.562 1.00 12.50 C ATOM 633 CG LYS A 66 1.779 0.006 8.810 1.00 12.50 C ATOM 634 CD LYS A 66 2.192 1.473 8.636 1.00 12.50 C ATOM 635 CE LYS A 66 1.713 2.292 9.839 1.00 12.50 C ATOM 636 NZ LYS A 66 0.225 2.385 9.819 1.00 12.50 N ATOM 0 H LYS A 66 3.116 -3.075 8.976 1.00 12.50 H new ATOM 0 HA LYS A 66 0.583 -2.249 7.679 1.00 12.50 H new ATOM 0 HB2 LYS A 66 3.254 -0.790 7.437 1.00 12.50 H new ATOM 0 HB3 LYS A 66 1.743 -0.340 6.672 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.703 -0.061 8.974 1.00 12.50 H new ATOM 0 HG3 LYS A 66 2.262 -0.415 9.692 1.00 12.50 H new ATOM 0 HD2 LYS A 66 3.275 1.547 8.542 1.00 12.50 H new ATOM 0 HD3 LYS A 66 1.764 1.874 7.717 1.00 12.50 H new ATOM 0 HE2 LYS A 66 2.046 1.825 10.766 1.00 12.50 H new ATOM 0 HE3 LYS A 66 2.150 3.290 9.810 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 -0.081 3.179 10.417 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 -0.100 2.541 8.843 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 -0.183 1.500 10.183 1.00 12.50 H new ATOM 650 N TRP A 67 1.850 -2.684 5.304 1.00 99.99 N ATOM 651 CA TRP A 67 2.286 -3.427 4.120 1.00 99.99 C ATOM 652 C TRP A 67 2.901 -2.492 3.088 1.00 99.99 C ATOM 653 O TRP A 67 2.503 -1.333 2.967 1.00 99.99 O ATOM 654 CB TRP A 67 1.098 -4.210 3.539 1.00 99.99 C ATOM 655 CG TRP A 67 1.093 -4.201 2.039 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.777 -3.139 1.263 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.385 -5.299 1.127 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.852 -3.517 -0.064 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.229 -4.835 -0.201 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.770 -6.636 1.322 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.446 -5.669 -1.296 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.988 -7.480 0.220 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.825 -6.997 -1.086 1.00 99.99 C ATOM 0 H TRP A 67 1.286 -1.858 5.105 1.00 99.99 H new ATOM 0 HA TRP A 67 3.061 -4.138 4.407 1.00 99.99 H new ATOM 0 HB2 TRP A 67 1.135 -5.240 3.894 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.167 -3.779 3.906 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.510 -2.156 1.622 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.652 -2.895 -0.848 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.899 -7.017 2.324 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.322 -5.291 -2.300 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 2.283 -8.507 0.380 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.992 -7.651 -1.929 1.00 99.99 H new ATOM 674 N TYR A 68 3.891 -3.003 2.355 1.00 99.99 N ATOM 675 CA TYR A 68 4.571 -2.207 1.346 1.00 99.99 C ATOM 676 C TYR A 68 3.627 -1.856 0.211 1.00 99.99 C ATOM 677 O TYR A 68 3.107 -2.729 -0.478 1.00 99.99 O ATOM 678 CB TYR A 68 5.791 -2.951 0.819 1.00 99.99 C ATOM 679 CG TYR A 68 6.911 -2.768 1.812 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.593 -1.545 1.876 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.255 -3.809 2.680 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.622 -1.366 2.809 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.279 -3.628 3.615 1.00 99.99 C ATOM 684 CZ TYR A 68 8.964 -2.409 3.679 1.00 99.99 C ATOM 685 OH TYR A 68 9.974 -2.236 4.605 1.00 99.99 O ATOM 0 H TYR A 68 4.235 -3.959 2.444 1.00 99.99 H new ATOM 0 HA TYR A 68 4.904 -1.278 1.808 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.566 -4.009 0.689 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.081 -2.565 -0.158 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.325 -0.741 1.206 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.730 -4.752 2.628 1.00 99.99 H new ATOM 0 HE1 TYR A 68 9.151 -0.426 2.858 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.542 -4.430 4.289 1.00 99.99 H new ATOM 0 HH TYR A 68 10.081 -3.057 5.129 1.00 99.99 H new ATOM 695 N CYS A 69 3.404 -0.559 0.064 1.00 99.99 N ATOM 696 CA CYS A 69 2.505 -0.005 -0.947 1.00 99.99 C ATOM 697 C CYS A 69 2.298 -0.906 -2.168 1.00 99.99 C ATOM 698 O CYS A 69 1.184 -0.999 -2.676 1.00 99.99 O ATOM 699 CB CYS A 69 3.011 1.365 -1.394 1.00 99.99 C ATOM 700 SG CYS A 69 4.821 1.541 -1.097 1.00 99.99 S ATOM 0 H CYS A 69 3.846 0.150 0.649 1.00 99.99 H new ATOM 0 HA CYS A 69 1.530 0.080 -0.468 1.00 99.99 H new ATOM 0 HB2 CYS A 69 2.799 1.505 -2.454 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.474 2.146 -0.856 1.00 99.99 H new ATOM 0 HG CYS A 69 5.376 2.110 -2.125 1.00 99.99 H new ATOM 705 N SER A 70 3.352 -1.557 -2.650 1.00 99.99 N ATOM 706 CA SER A 70 3.213 -2.425 -3.822 1.00 99.99 C ATOM 707 C SER A 70 4.412 -3.356 -3.979 1.00 99.99 C ATOM 708 O SER A 70 5.407 -3.232 -3.260 1.00 99.99 O ATOM 709 CB SER A 70 3.058 -1.573 -5.084 1.00 99.99 C ATOM 710 OG SER A 70 1.692 -1.199 -5.233 1.00 99.99 O ATOM 0 H SER A 70 4.293 -1.505 -2.260 1.00 99.99 H new ATOM 0 HA SER A 70 2.325 -3.040 -3.677 1.00 99.99 H new ATOM 0 HB2 SER A 70 3.685 -0.684 -5.016 1.00 99.99 H new ATOM 0 HB3 SER A 70 3.391 -2.133 -5.958 1.00 99.99 H new ATOM 0 HG SER A 70 1.389 -0.738 -4.423 1.00 99.99 H new ATOM 716 N LYS A 71 4.304 -4.291 -4.928 1.00 99.99 N ATOM 717 CA LYS A 71 5.377 -5.250 -5.187 1.00 99.99 C ATOM 718 C LYS A 71 6.724 -4.534 -5.257 1.00 99.99 C ATOM 719 O LYS A 71 7.744 -5.059 -4.808 1.00 99.99 O ATOM 720 CB LYS A 71 5.109 -5.995 -6.501 1.00 99.99 C ATOM 721 CG LYS A 71 3.813 -6.806 -6.372 1.00 99.99 C ATOM 722 CD LYS A 71 3.730 -7.839 -7.500 1.00 99.99 C ATOM 723 CE LYS A 71 2.349 -8.499 -7.489 1.00 99.99 C ATOM 724 NZ LYS A 71 2.392 -9.754 -8.289 1.00 99.99 N ATOM 0 H LYS A 71 3.486 -4.402 -5.527 1.00 99.99 H new ATOM 0 HA LYS A 71 5.407 -5.970 -4.370 1.00 99.99 H new ATOM 0 HB2 LYS A 71 5.026 -5.285 -7.324 1.00 99.99 H new ATOM 0 HB3 LYS A 71 5.943 -6.657 -6.733 1.00 99.99 H new ATOM 0 HG2 LYS A 71 3.782 -7.308 -5.405 1.00 99.99 H new ATOM 0 HG3 LYS A 71 2.951 -6.140 -6.413 1.00 99.99 H new ATOM 0 HD2 LYS A 71 3.907 -7.358 -8.462 1.00 99.99 H new ATOM 0 HD3 LYS A 71 4.506 -8.594 -7.374 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.047 -8.718 -6.465 1.00 99.99 H new ATOM 0 HE3 LYS A 71 1.605 -7.817 -7.902 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 1.454 -10.203 -8.282 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 2.662 -9.532 -9.269 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 3.090 -10.405 -7.876 1.00 99.99 H new ATOM 738 N ASP A 72 6.710 -3.322 -5.804 1.00 99.99 N ATOM 739 CA ASP A 72 7.926 -2.524 -5.908 1.00 99.99 C ATOM 740 C ASP A 72 8.186 -1.805 -4.588 1.00 99.99 C ATOM 741 O ASP A 72 9.259 -1.938 -4.008 1.00 99.99 O ATOM 742 CB ASP A 72 7.804 -1.502 -7.049 1.00 99.99 C ATOM 743 CG ASP A 72 6.672 -0.514 -6.769 1.00 99.99 C ATOM 744 OD1 ASP A 72 5.533 -0.944 -6.720 1.00 99.99 O ATOM 745 OD2 ASP A 72 6.962 0.660 -6.610 1.00 99.99 O ATOM 0 H ASP A 72 5.875 -2.873 -6.180 1.00 99.99 H new ATOM 0 HA ASP A 72 8.763 -3.188 -6.127 1.00 99.99 H new ATOM 0 HB2 ASP A 72 8.744 -0.963 -7.163 1.00 99.99 H new ATOM 0 HB3 ASP A 72 7.617 -2.020 -7.990 1.00 99.99 H new ATOM 750 N CYS A 73 7.180 -1.060 -4.117 1.00 12.50 N ATOM 751 CA CYS A 73 7.278 -0.328 -2.848 1.00 12.50 C ATOM 752 C CYS A 73 8.131 -1.125 -1.850 1.00 12.50 C ATOM 753 O CYS A 73 8.969 -0.561 -1.147 1.00 12.50 O ATOM 754 CB CYS A 73 5.860 -0.112 -2.298 1.00 12.50 C ATOM 755 SG CYS A 73 5.634 1.583 -1.556 1.00 12.50 S ATOM 0 H CYS A 73 6.287 -0.948 -4.596 1.00 12.50 H new ATOM 0 HA CYS A 73 7.757 0.638 -3.006 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.137 -0.253 -3.101 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.648 -0.868 -1.542 1.00 12.50 H new ATOM 0 HG CYS A 73 4.751 1.526 -0.604 1.00 12.50 H new ATOM 760 N LYS A 74 7.929 -2.448 -1.824 1.00 12.50 N ATOM 761 CA LYS A 74 8.699 -3.328 -0.939 1.00 12.50 C ATOM 762 C LYS A 74 10.114 -3.511 -1.485 1.00 12.50 C ATOM 763 O LYS A 74 11.096 -3.166 -0.827 1.00 12.50 O ATOM 764 CB LYS A 74 8.019 -4.699 -0.838 1.00 16.66 C ATOM 765 CG LYS A 74 8.728 -5.553 0.218 1.00 16.66 C ATOM 766 CD LYS A 74 7.963 -6.867 0.419 1.00 50.00 C ATOM 767 CE LYS A 74 8.336 -7.485 1.770 1.00 50.00 C ATOM 768 NZ LYS A 74 9.819 -7.513 1.916 1.00 50.00 N ATOM 0 H LYS A 74 7.242 -2.930 -2.403 1.00 12.50 H new ATOM 0 HA LYS A 74 8.746 -2.871 0.050 1.00 12.50 H new ATOM 0 HB2 LYS A 74 6.969 -4.576 -0.574 1.00 16.66 H new ATOM 0 HB3 LYS A 74 8.048 -5.202 -1.805 1.00 16.66 H new ATOM 0 HG2 LYS A 74 9.751 -5.761 -0.096 1.00 16.66 H new ATOM 0 HG3 LYS A 74 8.788 -5.008 1.160 1.00 16.66 H new ATOM 0 HD2 LYS A 74 6.889 -6.683 0.377 1.00 50.00 H new ATOM 0 HD3 LYS A 74 8.199 -7.562 -0.387 1.00 50.00 H new ATOM 0 HE2 LYS A 74 7.892 -6.907 2.580 1.00 50.00 H new ATOM 0 HE3 LYS A 74 7.934 -8.496 1.842 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 10.106 -8.400 2.377 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 10.262 -7.452 0.977 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 10.126 -6.706 2.496 1.00 50.00 H new ATOM 782 N GLU A 75 10.199 -4.058 -2.698 1.00 12.50 N ATOM 783 CA GLU A 75 11.485 -4.294 -3.353 1.00 12.50 C ATOM 784 C GLU A 75 12.366 -3.048 -3.275 1.00 12.50 C ATOM 785 O GLU A 75 13.574 -3.145 -3.052 1.00 12.50 O ATOM 786 CB GLU A 75 11.244 -4.668 -4.821 1.00 50.00 C ATOM 787 CG GLU A 75 12.515 -5.279 -5.424 1.00 50.00 C ATOM 788 CD GLU A 75 12.254 -5.761 -6.855 1.00 50.00 C ATOM 789 OE1 GLU A 75 11.162 -5.534 -7.355 1.00 50.00 O ATOM 790 OE2 GLU A 75 13.154 -6.348 -7.431 1.00 50.00 O ATOM 0 H GLU A 75 9.390 -4.347 -3.248 1.00 12.50 H new ATOM 0 HA GLU A 75 11.997 -5.110 -2.843 1.00 12.50 H new ATOM 0 HB2 GLU A 75 10.420 -5.378 -4.893 1.00 50.00 H new ATOM 0 HB3 GLU A 75 10.953 -3.783 -5.387 1.00 50.00 H new ATOM 0 HG2 GLU A 75 13.316 -4.540 -5.424 1.00 50.00 H new ATOM 0 HG3 GLU A 75 12.851 -6.114 -4.809 1.00 50.00 H new ATOM 797 N ILE A 76 11.750 -1.882 -3.453 1.00 16.66 N ATOM 798 CA ILE A 76 12.480 -0.620 -3.395 1.00 16.66 C ATOM 799 C ILE A 76 13.136 -0.453 -2.025 1.00 16.66 C ATOM 800 O ILE A 76 14.337 -0.192 -1.929 1.00 16.66 O ATOM 801 CB ILE A 76 11.526 0.553 -3.652 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.859 0.391 -5.025 1.00 50.00 C ATOM 803 CG2 ILE A 76 12.313 1.865 -3.627 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.595 1.255 -5.086 1.00 50.00 C ATOM 0 H ILE A 76 10.752 -1.786 -3.638 1.00 16.66 H new ATOM 0 HA ILE A 76 13.253 -0.630 -4.164 1.00 16.66 H new ATOM 0 HB ILE A 76 10.760 0.567 -2.877 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.551 0.685 -5.814 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.606 -0.655 -5.197 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.636 2.699 -3.810 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.785 1.988 -2.652 1.00 50.00 H new ATOM 0 HG23 ILE A 76 13.080 1.844 -4.401 1.00 50.00 H new ATOM 0 HD11 ILE A 76 9.122 1.139 -6.061 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.901 0.940 -4.307 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.861 2.301 -4.934 1.00 50.00 H new ATOM 816 N ALA A 77 12.340 -0.613 -0.970 1.00 50.00 N ATOM 817 CA ALA A 77 12.848 -0.486 0.394 1.00 50.00 C ATOM 818 C ALA A 77 13.801 -1.634 0.719 1.00 50.00 C ATOM 819 O ALA A 77 14.691 -1.496 1.558 1.00 50.00 O ATOM 820 CB ALA A 77 11.686 -0.488 1.390 1.00 50.00 C ATOM 0 H ALA A 77 11.345 -0.830 -1.033 1.00 50.00 H new ATOM 0 HA ALA A 77 13.390 0.457 0.472 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.075 -0.393 2.404 1.00 50.00 H new ATOM 0 HB2 ALA A 77 11.022 0.350 1.176 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.132 -1.422 1.300 1.00 50.00 H new ATOM 826 N ASN A 78 13.606 -2.766 0.045 1.00 50.00 N ATOM 827 CA ASN A 78 14.454 -3.934 0.260 1.00 50.00 C ATOM 828 C ASN A 78 15.844 -3.694 -0.321 1.00 50.00 C ATOM 829 O ASN A 78 16.840 -4.203 0.194 1.00 50.00 O ATOM 830 CB ASN A 78 13.827 -5.167 -0.400 1.00 50.00 C ATOM 831 CG ASN A 78 12.578 -5.611 0.362 1.00 50.00 C ATOM 832 OD1 ASN A 78 11.967 -6.621 0.013 1.00 50.00 O ATOM 833 ND2 ASN A 78 12.158 -4.917 1.387 1.00 50.00 N ATOM 0 H ASN A 78 12.872 -2.898 -0.651 1.00 50.00 H new ATOM 0 HA ASN A 78 14.542 -4.105 1.333 1.00 50.00 H new ATOM 0 HB2 ASN A 78 13.567 -4.940 -1.434 1.00 50.00 H new ATOM 0 HB3 ASN A 78 14.552 -5.980 -0.425 1.00 50.00 H new ATOM 0 HD21 ASN A 78 11.325 -5.213 1.896 1.00 50.00 H new ATOM 0 HD22 ASN A 78 12.663 -4.080 1.678 1.00 50.00 H new