USER MOD reduce.3.24.130724 H: found=0, std=0, add=659, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 656 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 58 THR OG1 : rot 62:sc= -1.29 USER MOD Set 1.2: A 61 GLN : amide:sc= -9! C(o=-21!,f=-22!) USER MOD Set 1.3: A 68 HIS : no HE2:sc= -10.5! C(o=-21!,f=-29!) USER MOD Set 2.1: A 49 GLN : amide:sc= -2.19! C(o=-1.8!,f=-6.4!) USER MOD Set 2.2: A 50 GLN : amide:sc= -1.97 K(o=-1.8,f=-6.4) USER MOD Set 2.3: A 54 LYS NZ :NH3+ -119:sc= 2.34 (180deg=-0.644) USER MOD Set 3.1: A 13 TYR OH : rot -2:sc= 2.09 USER MOD Set 3.2: A 73 THR OG1 : rot 180:sc= 1.08 USER MOD Single : A 1 MET CE :methyl 171:sc= 0 (180deg=-0.107) USER MOD Single : A 1 MET N :NH3+ 171:sc= 0.936 (180deg=0.427) USER MOD Single : A 2 GLN : amide:sc= -5.78! C(o=-5.8!,f=-3.3!) USER MOD Single : A 3 THR OG1 : rot 154:sc= 1.3 USER MOD Single : A 9 SER OG : rot 160:sc= -0.507 USER MOD Single : A 11 CYS SG : rot 180:sc= -0.239 USER MOD Single : A 14 CYS SG : rot -107:sc= -5.05! USER MOD Single : A 18 LYS NZ :NH3+ -145:sc= 0.177 (180deg=-0.32) USER MOD Single : A 23 LYS NZ :NH3+ -132:sc= -1.85! (180deg=-3.82!) USER MOD Single : A 25 SER OG : rot 12:sc= 0.987 USER MOD Single : A 26 ASN : amide:sc= -0.522 X(o=-0.52,f=-0.37) USER MOD Single : A 32 GLN : amide:sc= -0.918! K(o=-0.92!,f=-0.41) USER MOD Single : A 33 TYR OH : rot -61:sc= 1.16 USER MOD Single : A 34 GLN : amide:sc= -0.033 X(o=-0.033,f=-0.2) USER MOD Single : A 35 TYR OH : rot -1:sc= 2.27 USER MOD Single : A 44 THR OG1 : rot 171:sc= 1.14 USER MOD Single : A 45 LYS NZ :NH3+ 138:sc= 2.1 (180deg=-0.0261!) USER MOD Single : A 51 LYS NZ :NH3+ -126:sc= 0.0647 (180deg=-4.24!) USER MOD Single : A 66 GLN : amide:sc= -1.84 K(o=-1.8,f=-0.64) USER MOD Single : A 67 GLN : amide:sc= -1.16 X(o=-1.2,f=-0.76) USER MOD Single : A 72 TYR OH : rot 180:sc= 0.159 USER MOD Single : A 80 LYS NZ :NH3+ -127:sc= -0.955! (180deg=-4.95!) USER MOD Single : A 82 ASN : amide:sc= -2.28 K(o=-2.3,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.912 -3.702 8.199 1.00 1.83 N ATOM 2 CA MET A 1 -5.605 -3.602 7.501 1.00 1.21 C ATOM 3 C MET A 1 -5.437 -2.175 6.955 1.00 1.04 C ATOM 4 O MET A 1 -6.326 -1.661 6.302 1.00 1.10 O ATOM 5 CB MET A 1 -5.564 -4.585 6.324 1.00 2.14 C ATOM 6 CG MET A 1 -4.156 -4.610 5.714 1.00 2.86 C ATOM 7 SD MET A 1 -2.795 -5.076 6.811 1.00 3.08 S ATOM 8 CE MET A 1 -3.233 -6.823 7.011 1.00 2.28 C ATOM 0 H1 MET A 1 -7.103 -4.696 8.438 1.00 1.83 H new ATOM 0 H2 MET A 1 -6.884 -3.136 9.071 1.00 1.83 H new ATOM 0 H3 MET A 1 -7.666 -3.344 7.578 1.00 1.83 H new ATOM 0 HA MET A 1 -4.805 -3.839 8.202 1.00 1.21 H new ATOM 0 HB2 MET A 1 -5.841 -5.583 6.663 1.00 2.14 H new ATOM 0 HB3 MET A 1 -6.292 -4.291 5.568 1.00 2.14 H new ATOM 0 HG2 MET A 1 -4.164 -5.301 4.871 1.00 2.86 H new ATOM 0 HG3 MET A 1 -3.943 -3.620 5.312 1.00 2.86 H new ATOM 0 HE1 MET A 1 -2.427 -7.343 7.529 1.00 2.28 H new ATOM 0 HE2 MET A 1 -4.151 -6.904 7.594 1.00 2.28 H new ATOM 0 HE3 MET A 1 -3.385 -7.275 6.031 1.00 2.28 H new ATOM 18 N GLN A 2 -4.305 -1.573 7.221 1.00 1.03 N ATOM 19 CA GLN A 2 -4.030 -0.208 6.735 1.00 0.95 C ATOM 20 C GLN A 2 -2.787 -0.278 5.834 1.00 0.82 C ATOM 21 O GLN A 2 -1.725 -0.659 6.294 1.00 0.99 O ATOM 22 CB GLN A 2 -3.765 0.669 7.952 1.00 1.08 C ATOM 23 CG GLN A 2 -5.096 1.058 8.618 1.00 1.99 C ATOM 24 CD GLN A 2 -5.888 2.049 7.752 1.00 3.25 C ATOM 25 OE1 GLN A 2 -6.982 2.443 8.097 1.00 4.13 O ATOM 26 NE2 GLN A 2 -5.391 2.483 6.627 1.00 4.32 N ATOM 0 H GLN A 2 -3.551 -1.989 7.767 1.00 1.03 H new ATOM 0 HA GLN A 2 -4.864 0.206 6.167 1.00 0.95 H new ATOM 0 HB2 GLN A 2 -3.134 0.137 8.664 1.00 1.08 H new ATOM 0 HB3 GLN A 2 -3.222 1.566 7.653 1.00 1.08 H new ATOM 0 HG2 GLN A 2 -5.694 0.163 8.789 1.00 1.99 H new ATOM 0 HG3 GLN A 2 -4.900 1.502 9.594 1.00 1.99 H new ATOM 0 HE21 GLN A 2 -4.473 2.164 6.319 1.00 4.32 H new ATOM 0 HE22 GLN A 2 -5.921 3.141 6.056 1.00 4.32 H new ATOM 35 N THR A 3 -2.945 0.079 4.586 1.00 0.71 N ATOM 36 CA THR A 3 -1.792 0.010 3.625 1.00 0.65 C ATOM 37 C THR A 3 -1.387 1.410 3.152 1.00 0.72 C ATOM 38 O THR A 3 -2.217 2.191 2.730 1.00 0.91 O ATOM 39 CB THR A 3 -2.275 -0.825 2.442 1.00 0.73 C ATOM 40 OG1 THR A 3 -2.883 -1.946 3.065 1.00 0.82 O ATOM 41 CG2 THR A 3 -1.127 -1.410 1.613 1.00 0.82 C ATOM 0 H THR A 3 -3.821 0.416 4.186 1.00 0.71 H new ATOM 0 HA THR A 3 -0.916 -0.431 4.100 1.00 0.65 H new ATOM 0 HB THR A 3 -2.897 -0.216 1.786 1.00 0.73 H new ATOM 0 HG1 THR A 3 -3.565 -2.321 2.470 1.00 0.82 H new ATOM 0 HG21 THR A 3 -1.535 -1.993 0.787 1.00 0.82 H new ATOM 0 HG22 THR A 3 -0.514 -0.600 1.218 1.00 0.82 H new ATOM 0 HG23 THR A 3 -0.514 -2.054 2.244 1.00 0.82 H new ATOM 49 N VAL A 4 -0.116 1.707 3.196 1.00 0.69 N ATOM 50 CA VAL A 4 0.321 3.068 2.762 1.00 0.84 C ATOM 51 C VAL A 4 1.475 3.022 1.758 1.00 0.69 C ATOM 52 O VAL A 4 2.344 2.168 1.849 1.00 0.63 O ATOM 53 CB VAL A 4 0.750 3.852 4.010 1.00 1.10 C ATOM 54 CG1 VAL A 4 1.286 5.237 3.602 1.00 1.37 C ATOM 55 CG2 VAL A 4 -0.465 4.025 4.937 1.00 1.69 C ATOM 0 H VAL A 4 0.627 1.081 3.507 1.00 0.69 H new ATOM 0 HA VAL A 4 -0.515 3.553 2.257 1.00 0.84 H new ATOM 0 HB VAL A 4 1.537 3.305 4.529 1.00 1.10 H new ATOM 0 HG11 VAL A 4 1.588 5.787 4.493 1.00 1.37 H new ATOM 0 HG12 VAL A 4 2.145 5.115 2.942 1.00 1.37 H new ATOM 0 HG13 VAL A 4 0.505 5.791 3.082 1.00 1.37 H new ATOM 0 HG21 VAL A 4 -0.168 4.581 5.826 1.00 1.69 H new ATOM 0 HG22 VAL A 4 -1.248 4.572 4.412 1.00 1.69 H new ATOM 0 HG23 VAL A 4 -0.841 3.045 5.231 1.00 1.69 H new ATOM 65 N ILE A 5 1.452 3.988 0.867 1.00 0.69 N ATOM 66 CA ILE A 5 2.511 4.114 -0.178 1.00 0.70 C ATOM 67 C ILE A 5 3.307 5.373 0.162 1.00 0.67 C ATOM 68 O ILE A 5 2.711 6.416 0.381 1.00 0.69 O ATOM 69 CB ILE A 5 1.902 4.308 -1.590 1.00 0.82 C ATOM 70 CG1 ILE A 5 0.898 3.197 -1.950 1.00 0.93 C ATOM 71 CG2 ILE A 5 3.028 4.298 -2.631 1.00 0.90 C ATOM 72 CD1 ILE A 5 -0.477 3.517 -1.356 1.00 1.81 C ATOM 0 H ILE A 5 0.728 4.706 0.823 1.00 0.69 H new ATOM 0 HA ILE A 5 3.119 3.209 -0.190 1.00 0.70 H new ATOM 0 HB ILE A 5 1.371 5.260 -1.588 1.00 0.82 H new ATOM 0 HG12 ILE A 5 0.822 3.102 -3.033 1.00 0.93 H new ATOM 0 HG13 ILE A 5 1.253 2.239 -1.570 1.00 0.93 H new ATOM 0 HG21 ILE A 5 2.605 4.434 -3.626 1.00 0.90 H new ATOM 0 HG22 ILE A 5 3.726 5.108 -2.420 1.00 0.90 H new ATOM 0 HG23 ILE A 5 3.555 3.345 -2.588 1.00 0.90 H new ATOM 0 HD11 ILE A 5 -1.179 2.725 -1.617 1.00 1.81 H new ATOM 0 HD12 ILE A 5 -0.397 3.589 -0.271 1.00 1.81 H new ATOM 0 HD13 ILE A 5 -0.835 4.465 -1.757 1.00 1.81 H new ATOM 84 N PHE A 6 4.605 5.260 0.210 1.00 0.72 N ATOM 85 CA PHE A 6 5.449 6.446 0.539 1.00 0.81 C ATOM 86 C PHE A 6 6.385 6.774 -0.621 1.00 1.07 C ATOM 87 O PHE A 6 7.210 5.947 -0.977 1.00 1.13 O ATOM 88 CB PHE A 6 6.312 6.151 1.772 1.00 0.97 C ATOM 89 CG PHE A 6 5.457 6.113 3.046 1.00 1.00 C ATOM 90 CD1 PHE A 6 4.883 4.929 3.473 1.00 1.35 C ATOM 91 CD2 PHE A 6 5.271 7.256 3.802 1.00 1.30 C ATOM 92 CE1 PHE A 6 4.143 4.886 4.635 1.00 1.70 C ATOM 93 CE2 PHE A 6 4.524 7.209 4.962 1.00 1.55 C ATOM 94 CZ PHE A 6 3.965 6.027 5.382 1.00 1.66 C ATOM 0 H PHE A 6 5.120 4.397 0.036 1.00 0.72 H new ATOM 0 HA PHE A 6 4.784 7.288 0.731 1.00 0.81 H new ATOM 0 HB2 PHE A 6 6.822 5.196 1.643 1.00 0.97 H new ATOM 0 HB3 PHE A 6 7.084 6.914 1.871 1.00 0.97 H new ATOM 0 HD1 PHE A 6 5.016 4.030 2.890 1.00 1.35 H new ATOM 0 HD2 PHE A 6 5.712 8.189 3.484 1.00 1.30 H new ATOM 0 HE1 PHE A 6 3.702 3.955 4.959 1.00 1.70 H new ATOM 0 HE2 PHE A 6 4.378 8.108 5.543 1.00 1.55 H new ATOM 0 HZ PHE A 6 3.388 5.994 6.295 1.00 1.66 H new ATOM 104 N GLY A 7 6.247 7.967 -1.152 1.00 1.43 N ATOM 105 CA GLY A 7 7.134 8.395 -2.288 1.00 1.86 C ATOM 106 C GLY A 7 6.378 9.233 -3.323 1.00 1.07 C ATOM 107 O GLY A 7 5.336 9.792 -3.034 1.00 1.69 O ATOM 0 H GLY A 7 5.563 8.661 -0.851 1.00 1.43 H new ATOM 0 HA2 GLY A 7 7.971 8.972 -1.896 1.00 1.86 H new ATOM 0 HA3 GLY A 7 7.554 7.513 -2.772 1.00 1.86 H new ATOM 111 N ARG A 8 6.923 9.277 -4.519 1.00 1.01 N ATOM 112 CA ARG A 8 6.299 10.076 -5.620 1.00 1.27 C ATOM 113 C ARG A 8 5.631 9.140 -6.638 1.00 2.03 C ATOM 114 O ARG A 8 6.288 8.446 -7.386 1.00 2.68 O ATOM 115 CB ARG A 8 7.386 10.930 -6.309 1.00 1.68 C ATOM 116 CG ARG A 8 8.621 10.070 -6.663 1.00 1.77 C ATOM 117 CD ARG A 8 9.592 10.828 -7.599 1.00 2.53 C ATOM 118 NE ARG A 8 9.054 11.035 -9.005 1.00 3.49 N ATOM 119 CZ ARG A 8 7.783 10.899 -9.297 1.00 4.42 C ATOM 120 NH1 ARG A 8 7.242 9.724 -9.235 1.00 5.74 N ATOM 121 NH2 ARG A 8 7.097 11.952 -9.629 1.00 4.76 N ATOM 0 H ARG A 8 7.780 8.789 -4.779 1.00 1.01 H new ATOM 0 HA ARG A 8 5.535 10.733 -5.204 1.00 1.27 H new ATOM 0 HB2 ARG A 8 6.980 11.381 -7.215 1.00 1.68 H new ATOM 0 HB3 ARG A 8 7.683 11.747 -5.652 1.00 1.68 H new ATOM 0 HG2 ARG A 8 9.142 9.787 -5.749 1.00 1.77 H new ATOM 0 HG3 ARG A 8 8.297 9.147 -7.144 1.00 1.77 H new ATOM 0 HD2 ARG A 8 9.820 11.800 -7.161 1.00 2.53 H new ATOM 0 HD3 ARG A 8 10.530 10.277 -7.657 1.00 2.53 H new ATOM 0 HE ARG A 8 9.705 11.289 -9.748 1.00 3.49 H new ATOM 0 HH11 ARG A 8 7.804 8.918 -8.961 1.00 5.74 H new ATOM 0 HH12 ARG A 8 6.254 9.605 -9.460 1.00 5.74 H new ATOM 0 HH21 ARG A 8 7.549 12.866 -9.659 1.00 4.76 H new ATOM 0 HH22 ARG A 8 6.107 11.864 -9.859 1.00 4.76 H new ATOM 135 N SER A 9 4.334 9.123 -6.626 1.00 3.04 N ATOM 136 CA SER A 9 3.585 8.242 -7.561 1.00 4.31 C ATOM 137 C SER A 9 3.539 8.846 -8.974 1.00 3.83 C ATOM 138 O SER A 9 4.430 9.595 -9.364 1.00 3.69 O ATOM 139 CB SER A 9 2.169 8.063 -6.999 1.00 5.89 C ATOM 140 OG SER A 9 1.626 7.013 -7.783 1.00 7.27 O ATOM 0 H SER A 9 3.753 9.685 -6.004 1.00 3.04 H new ATOM 0 HA SER A 9 4.084 7.277 -7.645 1.00 4.31 H new ATOM 0 HB2 SER A 9 2.188 7.804 -5.940 1.00 5.89 H new ATOM 0 HB3 SER A 9 1.583 8.977 -7.093 1.00 5.89 H new ATOM 0 HG SER A 9 0.867 6.611 -7.311 1.00 7.27 H new ATOM 146 N GLY A 10 2.535 8.465 -9.723 1.00 4.12 N ATOM 147 CA GLY A 10 2.391 8.978 -11.116 1.00 4.07 C ATOM 148 C GLY A 10 3.067 8.008 -12.081 1.00 3.70 C ATOM 149 O GLY A 10 3.516 8.398 -13.136 1.00 3.69 O ATOM 0 H GLY A 10 1.806 7.817 -9.426 1.00 4.12 H new ATOM 0 HA2 GLY A 10 1.336 9.086 -11.369 1.00 4.07 H new ATOM 0 HA3 GLY A 10 2.842 9.967 -11.200 1.00 4.07 H new ATOM 153 N CYS A 11 3.165 6.768 -11.667 1.00 3.84 N ATOM 154 CA CYS A 11 3.808 5.731 -12.528 1.00 3.79 C ATOM 155 C CYS A 11 3.068 4.381 -12.397 1.00 3.86 C ATOM 156 O CYS A 11 2.566 4.051 -11.332 1.00 3.95 O ATOM 157 CB CYS A 11 5.256 5.575 -12.066 1.00 3.81 C ATOM 158 SG CYS A 11 6.275 7.072 -12.023 1.00 3.53 S ATOM 0 H CYS A 11 2.826 6.430 -10.766 1.00 3.84 H new ATOM 0 HA CYS A 11 3.767 6.036 -13.574 1.00 3.79 H new ATOM 0 HB2 CYS A 11 5.247 5.143 -11.065 1.00 3.81 H new ATOM 0 HB3 CYS A 11 5.744 4.853 -12.720 1.00 3.81 H new ATOM 0 HG CYS A 11 7.470 6.772 -11.609 1.00 3.53 H new ATOM 164 N PRO A 12 3.098 3.579 -13.451 1.00 4.07 N ATOM 165 CA PRO A 12 2.274 2.340 -13.542 1.00 4.26 C ATOM 166 C PRO A 12 2.840 1.191 -12.683 1.00 4.10 C ATOM 167 O PRO A 12 2.726 0.027 -13.035 1.00 4.62 O ATOM 168 CB PRO A 12 2.316 1.995 -15.036 1.00 4.59 C ATOM 169 CG PRO A 12 3.619 2.626 -15.570 1.00 4.93 C ATOM 170 CD PRO A 12 3.898 3.846 -14.676 1.00 4.40 C ATOM 0 HA PRO A 12 1.263 2.488 -13.162 1.00 4.26 H new ATOM 0 HB2 PRO A 12 2.311 0.916 -15.190 1.00 4.59 H new ATOM 0 HB3 PRO A 12 1.445 2.395 -15.555 1.00 4.59 H new ATOM 0 HG2 PRO A 12 4.443 1.914 -15.527 1.00 4.93 H new ATOM 0 HG3 PRO A 12 3.509 2.924 -16.613 1.00 4.93 H new ATOM 0 HD2 PRO A 12 4.960 3.940 -14.448 1.00 4.40 H new ATOM 0 HD3 PRO A 12 3.592 4.774 -15.159 1.00 4.40 H new ATOM 178 N TYR A 13 3.455 1.562 -11.595 1.00 3.58 N ATOM 179 CA TYR A 13 4.026 0.560 -10.651 1.00 3.40 C ATOM 180 C TYR A 13 3.436 0.841 -9.262 1.00 2.78 C ATOM 181 O TYR A 13 2.660 0.058 -8.760 1.00 2.72 O ATOM 182 CB TYR A 13 5.558 0.685 -10.641 1.00 3.66 C ATOM 183 CG TYR A 13 6.166 -0.365 -9.701 1.00 4.06 C ATOM 184 CD1 TYR A 13 6.373 -1.674 -10.109 1.00 5.61 C ATOM 185 CD2 TYR A 13 6.519 -0.011 -8.423 1.00 3.93 C ATOM 186 CE1 TYR A 13 6.924 -2.603 -9.237 1.00 6.54 C ATOM 187 CE2 TYR A 13 7.067 -0.929 -7.564 1.00 5.31 C ATOM 188 CZ TYR A 13 7.271 -2.235 -7.953 1.00 6.39 C ATOM 189 OH TYR A 13 7.769 -3.149 -7.037 1.00 7.90 O ATOM 0 H TYR A 13 3.588 2.534 -11.315 1.00 3.58 H new ATOM 0 HA TYR A 13 3.777 -0.457 -10.953 1.00 3.40 H new ATOM 0 HB2 TYR A 13 5.948 0.551 -11.650 1.00 3.66 H new ATOM 0 HB3 TYR A 13 5.847 1.685 -10.318 1.00 3.66 H new ATOM 0 HD1 TYR A 13 6.104 -1.973 -11.111 1.00 5.61 H new ATOM 0 HD2 TYR A 13 6.363 1.004 -8.089 1.00 3.93 H new ATOM 0 HE1 TYR A 13 7.082 -3.620 -9.565 1.00 6.54 H new ATOM 0 HE2 TYR A 13 7.343 -0.623 -6.566 1.00 5.31 H new ATOM 0 HH TYR A 13 7.789 -4.041 -7.443 1.00 7.90 H new ATOM 199 N CYS A 14 3.729 1.992 -8.704 1.00 2.51 N ATOM 200 CA CYS A 14 3.160 2.298 -7.349 1.00 2.02 C ATOM 201 C CYS A 14 1.703 2.734 -7.497 1.00 1.52 C ATOM 202 O CYS A 14 0.904 2.532 -6.597 1.00 1.10 O ATOM 203 CB CYS A 14 3.968 3.399 -6.655 1.00 2.33 C ATOM 204 SG CYS A 14 5.681 3.001 -6.243 1.00 3.66 S ATOM 0 H CYS A 14 4.320 2.716 -9.113 1.00 2.51 H new ATOM 0 HA CYS A 14 3.213 1.399 -6.735 1.00 2.02 H new ATOM 0 HB2 CYS A 14 3.967 4.280 -7.297 1.00 2.33 H new ATOM 0 HB3 CYS A 14 3.451 3.674 -5.736 1.00 2.33 H new ATOM 0 HG CYS A 14 5.789 2.827 -4.959 1.00 3.66 H new ATOM 210 N VAL A 15 1.366 3.330 -8.621 1.00 1.68 N ATOM 211 CA VAL A 15 -0.055 3.735 -8.815 1.00 1.38 C ATOM 212 C VAL A 15 -0.896 2.467 -8.793 1.00 1.16 C ATOM 213 O VAL A 15 -1.890 2.391 -8.110 1.00 1.15 O ATOM 214 CB VAL A 15 -0.233 4.439 -10.165 1.00 1.44 C ATOM 215 CG1 VAL A 15 -1.732 4.656 -10.434 1.00 1.47 C ATOM 216 CG2 VAL A 15 0.474 5.797 -10.121 1.00 1.60 C ATOM 0 H VAL A 15 2.000 3.546 -9.390 1.00 1.68 H new ATOM 0 HA VAL A 15 -0.359 4.425 -8.028 1.00 1.38 H new ATOM 0 HB VAL A 15 0.195 3.826 -10.958 1.00 1.44 H new ATOM 0 HG11 VAL A 15 -1.861 5.157 -11.394 1.00 1.47 H new ATOM 0 HG12 VAL A 15 -2.241 3.692 -10.456 1.00 1.47 H new ATOM 0 HG13 VAL A 15 -2.158 5.273 -9.643 1.00 1.47 H new ATOM 0 HG21 VAL A 15 0.351 6.303 -11.079 1.00 1.60 H new ATOM 0 HG22 VAL A 15 0.040 6.408 -9.330 1.00 1.60 H new ATOM 0 HG23 VAL A 15 1.536 5.648 -9.923 1.00 1.60 H new ATOM 226 N ARG A 16 -0.468 1.486 -9.540 1.00 1.22 N ATOM 227 CA ARG A 16 -1.231 0.208 -9.566 1.00 1.15 C ATOM 228 C ARG A 16 -1.339 -0.358 -8.158 1.00 1.10 C ATOM 229 O ARG A 16 -2.277 -1.063 -7.842 1.00 1.14 O ATOM 230 CB ARG A 16 -0.539 -0.772 -10.508 1.00 1.42 C ATOM 231 CG ARG A 16 -0.783 -0.344 -11.961 1.00 1.65 C ATOM 232 CD ARG A 16 -2.102 -0.949 -12.482 1.00 1.97 C ATOM 233 NE ARG A 16 -3.208 -0.745 -11.491 1.00 1.91 N ATOM 234 CZ ARG A 16 -3.989 -1.733 -11.148 1.00 2.58 C ATOM 235 NH1 ARG A 16 -3.506 -2.837 -10.637 1.00 3.85 N ATOM 236 NH2 ARG A 16 -5.261 -1.565 -11.324 1.00 3.12 N ATOM 0 H ARG A 16 0.366 1.513 -10.126 1.00 1.22 H new ATOM 0 HA ARG A 16 -2.242 0.384 -9.933 1.00 1.15 H new ATOM 0 HB2 ARG A 16 0.531 -0.799 -10.300 1.00 1.42 H new ATOM 0 HB3 ARG A 16 -0.921 -1.780 -10.346 1.00 1.42 H new ATOM 0 HG2 ARG A 16 -0.823 0.743 -12.025 1.00 1.65 H new ATOM 0 HG3 ARG A 16 0.047 -0.670 -12.588 1.00 1.65 H new ATOM 0 HD2 ARG A 16 -2.369 -0.487 -13.432 1.00 1.97 H new ATOM 0 HD3 ARG A 16 -1.969 -2.014 -12.672 1.00 1.97 H new ATOM 0 HE ARG A 16 -3.352 0.177 -11.080 1.00 1.91 H new ATOM 0 HH11 ARG A 16 -2.500 -2.938 -10.500 1.00 3.85 H new ATOM 0 HH12 ARG A 16 -4.135 -3.596 -10.376 1.00 3.85 H new ATOM 0 HH21 ARG A 16 -5.611 -0.690 -11.715 1.00 3.12 H new ATOM 0 HH22 ARG A 16 -5.913 -2.308 -11.072 1.00 3.12 H new ATOM 250 N ALA A 17 -0.373 -0.054 -7.344 1.00 1.03 N ATOM 251 CA ALA A 17 -0.455 -0.543 -5.949 1.00 1.00 C ATOM 252 C ALA A 17 -1.590 0.248 -5.298 1.00 0.84 C ATOM 253 O ALA A 17 -2.437 -0.328 -4.655 1.00 0.78 O ATOM 254 CB ALA A 17 0.861 -0.306 -5.214 1.00 1.18 C ATOM 0 H ALA A 17 0.452 0.499 -7.578 1.00 1.03 H new ATOM 0 HA ALA A 17 -0.643 -1.616 -5.912 1.00 1.00 H new ATOM 0 HB1 ALA A 17 0.778 -0.673 -4.191 1.00 1.18 H new ATOM 0 HB2 ALA A 17 1.664 -0.837 -5.726 1.00 1.18 H new ATOM 0 HB3 ALA A 17 1.083 0.761 -5.200 1.00 1.18 H new ATOM 260 N LYS A 18 -1.571 1.559 -5.468 1.00 0.83 N ATOM 261 CA LYS A 18 -2.690 2.370 -4.898 1.00 0.79 C ATOM 262 C LYS A 18 -3.984 1.706 -5.363 1.00 0.72 C ATOM 263 O LYS A 18 -4.887 1.534 -4.594 1.00 0.68 O ATOM 264 CB LYS A 18 -2.666 3.836 -5.388 1.00 0.84 C ATOM 265 CG LYS A 18 -3.832 4.623 -4.723 1.00 0.93 C ATOM 266 CD LYS A 18 -4.833 5.165 -5.771 1.00 1.35 C ATOM 267 CE LYS A 18 -5.673 4.019 -6.351 1.00 1.71 C ATOM 268 NZ LYS A 18 -6.709 4.506 -7.308 1.00 2.04 N ATOM 0 H LYS A 18 -0.849 2.082 -5.963 1.00 0.83 H new ATOM 0 HA LYS A 18 -2.600 2.401 -3.812 1.00 0.79 H new ATOM 0 HB2 LYS A 18 -1.711 4.299 -5.138 1.00 0.84 H new ATOM 0 HB3 LYS A 18 -2.762 3.870 -6.473 1.00 0.84 H new ATOM 0 HG2 LYS A 18 -4.356 3.973 -4.023 1.00 0.93 H new ATOM 0 HG3 LYS A 18 -3.426 5.453 -4.145 1.00 0.93 H new ATOM 0 HD2 LYS A 18 -5.486 5.906 -5.310 1.00 1.35 H new ATOM 0 HD3 LYS A 18 -4.293 5.670 -6.572 1.00 1.35 H new ATOM 0 HE2 LYS A 18 -5.017 3.311 -6.858 1.00 1.71 H new ATOM 0 HE3 LYS A 18 -6.158 3.479 -5.538 1.00 1.71 H new ATOM 0 HZ1 LYS A 18 -7.563 3.918 -7.224 1.00 2.04 H new ATOM 0 HZ2 LYS A 18 -6.947 5.495 -7.089 1.00 2.04 H new ATOM 0 HZ3 LYS A 18 -6.341 4.445 -8.279 1.00 2.04 H new ATOM 282 N ASP A 19 -4.041 1.365 -6.629 1.00 0.80 N ATOM 283 CA ASP A 19 -5.271 0.697 -7.151 1.00 0.77 C ATOM 284 C ASP A 19 -5.531 -0.589 -6.379 1.00 0.69 C ATOM 285 O ASP A 19 -6.527 -0.703 -5.737 1.00 0.64 O ATOM 286 CB ASP A 19 -5.105 0.370 -8.639 1.00 0.91 C ATOM 287 CG ASP A 19 -4.985 1.657 -9.444 1.00 1.62 C ATOM 288 OD1 ASP A 19 -5.784 2.556 -9.190 1.00 2.11 O ATOM 289 OD2 ASP A 19 -4.113 1.650 -10.290 1.00 2.93 O ATOM 0 H ASP A 19 -3.300 1.518 -7.313 1.00 0.80 H new ATOM 0 HA ASP A 19 -6.115 1.375 -7.024 1.00 0.77 H new ATOM 0 HB2 ASP A 19 -4.218 -0.246 -8.788 1.00 0.91 H new ATOM 0 HB3 ASP A 19 -5.959 -0.210 -8.990 1.00 0.91 H new ATOM 294 N LEU A 20 -4.632 -1.528 -6.458 1.00 0.76 N ATOM 295 CA LEU A 20 -4.831 -2.809 -5.717 1.00 0.71 C ATOM 296 C LEU A 20 -5.273 -2.526 -4.273 1.00 0.63 C ATOM 297 O LEU A 20 -6.235 -3.077 -3.793 1.00 0.74 O ATOM 298 CB LEU A 20 -3.510 -3.589 -5.731 1.00 0.76 C ATOM 299 CG LEU A 20 -3.639 -4.924 -4.970 1.00 0.76 C ATOM 300 CD1 LEU A 20 -4.702 -5.815 -5.626 1.00 0.91 C ATOM 301 CD2 LEU A 20 -2.292 -5.656 -5.014 1.00 0.76 C ATOM 0 H LEU A 20 -3.770 -1.467 -7.001 1.00 0.76 H new ATOM 0 HA LEU A 20 -5.612 -3.399 -6.197 1.00 0.71 H new ATOM 0 HB2 LEU A 20 -3.211 -3.783 -6.761 1.00 0.76 H new ATOM 0 HB3 LEU A 20 -2.724 -2.985 -5.279 1.00 0.76 H new ATOM 0 HG LEU A 20 -3.931 -4.716 -3.941 1.00 0.76 H new ATOM 0 HD11 LEU A 20 -4.780 -6.753 -5.076 1.00 0.91 H new ATOM 0 HD12 LEU A 20 -5.665 -5.304 -5.611 1.00 0.91 H new ATOM 0 HD13 LEU A 20 -4.417 -6.022 -6.658 1.00 0.91 H new ATOM 0 HD21 LEU A 20 -2.374 -6.602 -4.478 1.00 0.76 H new ATOM 0 HD22 LEU A 20 -2.017 -5.849 -6.051 1.00 0.76 H new ATOM 0 HD23 LEU A 20 -1.527 -5.038 -4.545 1.00 0.76 H new ATOM 313 N ALA A 21 -4.571 -1.646 -3.623 1.00 0.56 N ATOM 314 CA ALA A 21 -4.917 -1.305 -2.215 1.00 0.58 C ATOM 315 C ALA A 21 -6.332 -0.728 -2.173 1.00 0.59 C ATOM 316 O ALA A 21 -7.141 -1.144 -1.374 1.00 0.62 O ATOM 317 CB ALA A 21 -3.900 -0.289 -1.687 1.00 0.68 C ATOM 0 H ALA A 21 -3.769 -1.145 -4.005 1.00 0.56 H new ATOM 0 HA ALA A 21 -4.885 -2.195 -1.587 1.00 0.58 H new ATOM 0 HB1 ALA A 21 -4.144 -0.032 -0.656 1.00 0.68 H new ATOM 0 HB2 ALA A 21 -2.900 -0.721 -1.726 1.00 0.68 H new ATOM 0 HB3 ALA A 21 -3.931 0.610 -2.302 1.00 0.68 H new ATOM 323 N GLU A 22 -6.603 0.193 -3.047 1.00 0.60 N ATOM 324 CA GLU A 22 -7.958 0.809 -3.104 1.00 0.63 C ATOM 325 C GLU A 22 -8.989 -0.293 -3.379 1.00 0.61 C ATOM 326 O GLU A 22 -10.076 -0.300 -2.834 1.00 0.64 O ATOM 327 CB GLU A 22 -7.913 1.839 -4.233 1.00 0.69 C ATOM 328 CG GLU A 22 -9.209 2.647 -4.328 1.00 0.74 C ATOM 329 CD GLU A 22 -8.940 3.861 -5.218 1.00 0.85 C ATOM 330 OE1 GLU A 22 -8.244 4.733 -4.742 1.00 1.67 O ATOM 331 OE2 GLU A 22 -9.375 3.827 -6.346 1.00 1.79 O ATOM 0 H GLU A 22 -5.939 0.552 -3.733 1.00 0.60 H new ATOM 0 HA GLU A 22 -8.241 1.295 -2.171 1.00 0.63 H new ATOM 0 HB2 GLU A 22 -7.075 2.517 -4.071 1.00 0.69 H new ATOM 0 HB3 GLU A 22 -7.733 1.330 -5.180 1.00 0.69 H new ATOM 0 HG2 GLU A 22 -10.010 2.037 -4.746 1.00 0.74 H new ATOM 0 HG3 GLU A 22 -9.535 2.964 -3.337 1.00 0.74 H new ATOM 338 N LYS A 23 -8.601 -1.207 -4.223 1.00 0.69 N ATOM 339 CA LYS A 23 -9.496 -2.339 -4.564 1.00 0.78 C ATOM 340 C LYS A 23 -9.804 -3.056 -3.262 1.00 0.72 C ATOM 341 O LYS A 23 -10.923 -3.050 -2.813 1.00 0.77 O ATOM 342 CB LYS A 23 -8.783 -3.291 -5.543 1.00 0.98 C ATOM 343 CG LYS A 23 -9.664 -4.519 -5.821 1.00 1.80 C ATOM 344 CD LYS A 23 -8.767 -5.714 -6.192 1.00 3.62 C ATOM 345 CE LYS A 23 -9.592 -7.007 -6.150 1.00 4.85 C ATOM 346 NZ LYS A 23 -10.115 -7.264 -4.776 1.00 5.31 N ATOM 0 H LYS A 23 -7.696 -1.216 -4.693 1.00 0.69 H new ATOM 0 HA LYS A 23 -10.411 -1.992 -5.043 1.00 0.78 H new ATOM 0 HB2 LYS A 23 -8.566 -2.770 -6.476 1.00 0.98 H new ATOM 0 HB3 LYS A 23 -7.827 -3.607 -5.125 1.00 0.98 H new ATOM 0 HG2 LYS A 23 -10.263 -4.758 -4.942 1.00 1.80 H new ATOM 0 HG3 LYS A 23 -10.360 -4.306 -6.633 1.00 1.80 H new ATOM 0 HD2 LYS A 23 -8.346 -5.571 -7.187 1.00 3.62 H new ATOM 0 HD3 LYS A 23 -7.929 -5.782 -5.498 1.00 3.62 H new ATOM 0 HE2 LYS A 23 -10.423 -6.935 -6.852 1.00 4.85 H new ATOM 0 HE3 LYS A 23 -8.975 -7.847 -6.471 1.00 4.85 H new ATOM 0 HZ1 LYS A 23 -9.924 -8.251 -4.511 1.00 5.31 H new ATOM 0 HZ2 LYS A 23 -9.645 -6.627 -4.101 1.00 5.31 H new ATOM 0 HZ3 LYS A 23 -11.141 -7.092 -4.757 1.00 5.31 H new ATOM 360 N LEU A 24 -8.781 -3.628 -2.679 1.00 0.72 N ATOM 361 CA LEU A 24 -8.950 -4.353 -1.386 1.00 0.72 C ATOM 362 C LEU A 24 -9.798 -3.481 -0.466 1.00 0.63 C ATOM 363 O LEU A 24 -10.669 -3.954 0.236 1.00 0.69 O ATOM 364 CB LEU A 24 -7.567 -4.606 -0.780 1.00 0.74 C ATOM 365 CG LEU A 24 -6.709 -5.387 -1.795 1.00 0.82 C ATOM 366 CD1 LEU A 24 -5.250 -5.362 -1.348 1.00 0.90 C ATOM 367 CD2 LEU A 24 -7.191 -6.842 -1.869 1.00 0.97 C ATOM 0 H LEU A 24 -7.830 -3.623 -3.047 1.00 0.72 H new ATOM 0 HA LEU A 24 -9.446 -5.313 -1.529 1.00 0.72 H new ATOM 0 HB2 LEU A 24 -7.087 -3.660 -0.530 1.00 0.74 H new ATOM 0 HB3 LEU A 24 -7.660 -5.171 0.148 1.00 0.74 H new ATOM 0 HG LEU A 24 -6.802 -4.924 -2.778 1.00 0.82 H new ATOM 0 HD11 LEU A 24 -4.641 -5.914 -2.064 1.00 0.90 H new ATOM 0 HD12 LEU A 24 -4.903 -4.330 -1.295 1.00 0.90 H new ATOM 0 HD13 LEU A 24 -5.163 -5.825 -0.365 1.00 0.90 H new ATOM 0 HD21 LEU A 24 -6.582 -7.391 -2.587 1.00 0.97 H new ATOM 0 HD22 LEU A 24 -7.100 -7.306 -0.887 1.00 0.97 H new ATOM 0 HD23 LEU A 24 -8.234 -6.864 -2.185 1.00 0.97 H new ATOM 379 N SER A 25 -9.458 -2.226 -0.451 1.00 0.59 N ATOM 380 CA SER A 25 -10.228 -1.257 0.365 1.00 0.59 C ATOM 381 C SER A 25 -11.713 -1.332 -0.004 1.00 0.68 C ATOM 382 O SER A 25 -12.547 -1.305 0.862 1.00 0.83 O ATOM 383 CB SER A 25 -9.693 0.160 0.114 1.00 0.65 C ATOM 384 OG SER A 25 -10.048 0.915 1.269 1.00 0.99 O ATOM 0 H SER A 25 -8.676 -1.829 -0.972 1.00 0.59 H new ATOM 0 HA SER A 25 -10.116 -1.501 1.421 1.00 0.59 H new ATOM 0 HB2 SER A 25 -8.613 0.151 -0.031 1.00 0.65 H new ATOM 0 HB3 SER A 25 -10.132 0.591 -0.786 1.00 0.65 H new ATOM 0 HG SER A 25 -10.357 0.308 1.974 1.00 0.99 H new ATOM 390 N ASN A 26 -12.003 -1.403 -1.272 1.00 0.66 N ATOM 391 CA ASN A 26 -13.429 -1.500 -1.708 1.00 0.76 C ATOM 392 C ASN A 26 -13.946 -2.940 -1.524 1.00 0.75 C ATOM 393 O ASN A 26 -15.110 -3.202 -1.765 1.00 1.18 O ATOM 394 CB ASN A 26 -13.518 -1.115 -3.193 1.00 1.03 C ATOM 395 CG ASN A 26 -14.984 -1.084 -3.638 1.00 1.17 C ATOM 396 OD1 ASN A 26 -15.709 -0.142 -3.377 1.00 1.44 O ATOM 397 ND2 ASN A 26 -15.471 -2.091 -4.299 1.00 2.12 N ATOM 0 H ASN A 26 -11.317 -1.398 -2.027 1.00 0.66 H new ATOM 0 HA ASN A 26 -14.039 -0.827 -1.105 1.00 0.76 H new ATOM 0 HB2 ASN A 26 -13.060 -0.139 -3.352 1.00 1.03 H new ATOM 0 HB3 ASN A 26 -12.961 -1.831 -3.797 1.00 1.03 H new ATOM 0 HD21 ASN A 26 -16.448 -2.084 -4.591 1.00 2.12 H new ATOM 0 HD22 ASN A 26 -14.876 -2.888 -4.525 1.00 2.12 H new ATOM 404 N GLU A 27 -13.080 -3.832 -1.074 1.00 0.83 N ATOM 405 CA GLU A 27 -13.503 -5.263 -0.871 1.00 0.94 C ATOM 406 C GLU A 27 -14.055 -5.515 0.536 1.00 1.00 C ATOM 407 O GLU A 27 -15.083 -6.140 0.667 1.00 1.18 O ATOM 408 CB GLU A 27 -12.322 -6.229 -1.048 1.00 1.26 C ATOM 409 CG GLU A 27 -11.684 -6.086 -2.434 1.00 1.66 C ATOM 410 CD GLU A 27 -12.672 -6.404 -3.560 1.00 1.84 C ATOM 411 OE1 GLU A 27 -13.592 -7.150 -3.303 1.00 3.14 O ATOM 412 OE2 GLU A 27 -12.388 -5.939 -4.652 1.00 2.43 O ATOM 0 H GLU A 27 -12.108 -3.631 -0.841 1.00 0.83 H new ATOM 0 HA GLU A 27 -14.276 -5.439 -1.620 1.00 0.94 H new ATOM 0 HB2 GLU A 27 -11.573 -6.035 -0.280 1.00 1.26 H new ATOM 0 HB3 GLU A 27 -12.665 -7.254 -0.908 1.00 1.26 H new ATOM 0 HG2 GLU A 27 -11.310 -5.070 -2.557 1.00 1.66 H new ATOM 0 HG3 GLU A 27 -10.825 -6.753 -2.507 1.00 1.66 H new ATOM 419 N ARG A 28 -13.339 -5.107 1.564 1.00 1.05 N ATOM 420 CA ARG A 28 -13.865 -5.358 2.961 1.00 1.35 C ATOM 421 C ARG A 28 -13.686 -4.168 3.920 1.00 1.21 C ATOM 422 O ARG A 28 -12.753 -3.392 3.806 1.00 1.66 O ATOM 423 CB ARG A 28 -13.182 -6.602 3.571 1.00 1.72 C ATOM 424 CG ARG A 28 -11.658 -6.412 3.758 1.00 2.44 C ATOM 425 CD ARG A 28 -10.905 -6.477 2.419 1.00 2.13 C ATOM 426 NE ARG A 28 -11.432 -7.614 1.606 1.00 2.12 N ATOM 427 CZ ARG A 28 -10.621 -8.513 1.148 1.00 2.68 C ATOM 428 NH1 ARG A 28 -10.111 -9.374 1.977 1.00 2.87 N ATOM 429 NH2 ARG A 28 -10.360 -8.499 -0.121 1.00 4.10 N ATOM 0 H ARG A 28 -12.441 -4.626 1.507 1.00 1.05 H new ATOM 0 HA ARG A 28 -14.938 -5.516 2.848 1.00 1.35 H new ATOM 0 HB2 ARG A 28 -13.638 -6.826 4.536 1.00 1.72 H new ATOM 0 HB3 ARG A 28 -13.361 -7.463 2.927 1.00 1.72 H new ATOM 0 HG2 ARG A 28 -11.468 -5.451 4.236 1.00 2.44 H new ATOM 0 HG3 ARG A 28 -11.275 -7.182 4.428 1.00 2.44 H new ATOM 0 HD2 ARG A 28 -11.027 -5.540 1.875 1.00 2.13 H new ATOM 0 HD3 ARG A 28 -9.837 -6.607 2.596 1.00 2.13 H new ATOM 0 HE ARG A 28 -12.431 -7.682 1.412 1.00 2.12 H new ATOM 0 HH11 ARG A 28 -10.352 -9.333 2.967 1.00 2.87 H new ATOM 0 HH12 ARG A 28 -9.470 -10.091 1.637 1.00 2.87 H new ATOM 0 HH21 ARG A 28 -10.789 -7.795 -0.722 1.00 4.10 H new ATOM 0 HH22 ARG A 28 -9.726 -9.192 -0.519 1.00 4.10 H new ATOM 443 N ASP A 29 -14.527 -4.137 4.932 1.00 1.59 N ATOM 444 CA ASP A 29 -14.493 -3.034 5.954 1.00 1.59 C ATOM 445 C ASP A 29 -13.299 -3.176 6.907 1.00 1.38 C ATOM 446 O ASP A 29 -13.364 -2.793 8.062 1.00 1.89 O ATOM 447 CB ASP A 29 -15.779 -3.096 6.794 1.00 2.05 C ATOM 448 CG ASP A 29 -17.011 -3.102 5.894 1.00 2.92 C ATOM 449 OD1 ASP A 29 -17.223 -4.137 5.273 1.00 3.10 O ATOM 450 OD2 ASP A 29 -17.675 -2.081 5.888 1.00 4.23 O ATOM 0 H ASP A 29 -15.247 -4.841 5.096 1.00 1.59 H new ATOM 0 HA ASP A 29 -14.405 -2.087 5.421 1.00 1.59 H new ATOM 0 HB2 ASP A 29 -15.771 -3.992 7.414 1.00 2.05 H new ATOM 0 HB3 ASP A 29 -15.820 -2.241 7.469 1.00 2.05 H new ATOM 455 N ASP A 30 -12.239 -3.722 6.399 1.00 1.16 N ATOM 456 CA ASP A 30 -11.010 -3.903 7.221 1.00 1.05 C ATOM 457 C ASP A 30 -9.832 -3.261 6.509 1.00 0.89 C ATOM 458 O ASP A 30 -8.879 -2.834 7.141 1.00 1.28 O ATOM 459 CB ASP A 30 -10.731 -5.411 7.403 1.00 1.34 C ATOM 460 CG ASP A 30 -9.220 -5.660 7.559 1.00 2.12 C ATOM 461 OD1 ASP A 30 -8.564 -5.699 6.530 1.00 2.64 O ATOM 462 OD2 ASP A 30 -8.780 -5.722 8.692 1.00 3.26 O ATOM 0 H ASP A 30 -12.166 -4.056 5.438 1.00 1.16 H new ATOM 0 HA ASP A 30 -11.152 -3.436 8.196 1.00 1.05 H new ATOM 0 HB2 ASP A 30 -11.260 -5.782 8.281 1.00 1.34 H new ATOM 0 HB3 ASP A 30 -11.111 -5.964 6.544 1.00 1.34 H new ATOM 467 N PHE A 31 -9.955 -3.161 5.215 1.00 0.62 N ATOM 468 CA PHE A 31 -8.834 -2.628 4.415 1.00 0.52 C ATOM 469 C PHE A 31 -9.000 -1.175 3.985 1.00 0.58 C ATOM 470 O PHE A 31 -9.958 -0.790 3.340 1.00 0.86 O ATOM 471 CB PHE A 31 -8.692 -3.505 3.170 1.00 0.50 C ATOM 472 CG PHE A 31 -7.353 -3.205 2.489 1.00 0.63 C ATOM 473 CD1 PHE A 31 -7.164 -2.041 1.773 1.00 0.93 C ATOM 474 CD2 PHE A 31 -6.311 -4.097 2.601 1.00 0.83 C ATOM 475 CE1 PHE A 31 -5.955 -1.779 1.180 1.00 1.13 C ATOM 476 CE2 PHE A 31 -5.102 -3.839 2.001 1.00 1.06 C ATOM 477 CZ PHE A 31 -4.923 -2.679 1.287 1.00 1.11 C ATOM 0 H PHE A 31 -10.784 -3.426 4.684 1.00 0.62 H new ATOM 0 HA PHE A 31 -7.948 -2.650 5.049 1.00 0.52 H new ATOM 0 HB2 PHE A 31 -8.745 -4.558 3.445 1.00 0.50 H new ATOM 0 HB3 PHE A 31 -9.514 -3.314 2.481 1.00 0.50 H new ATOM 0 HD1 PHE A 31 -7.973 -1.332 1.679 1.00 0.93 H new ATOM 0 HD2 PHE A 31 -6.445 -5.008 3.166 1.00 0.83 H new ATOM 0 HE1 PHE A 31 -5.814 -0.862 0.627 1.00 1.13 H new ATOM 0 HE2 PHE A 31 -4.292 -4.548 2.091 1.00 1.06 H new ATOM 0 HZ PHE A 31 -3.975 -2.476 0.812 1.00 1.11 H new ATOM 487 N GLN A 32 -8.028 -0.405 4.386 1.00 0.53 N ATOM 488 CA GLN A 32 -7.962 1.036 4.027 1.00 0.59 C ATOM 489 C GLN A 32 -6.532 1.281 3.577 1.00 0.55 C ATOM 490 O GLN A 32 -5.631 0.535 3.923 1.00 0.71 O ATOM 491 CB GLN A 32 -8.237 1.911 5.244 1.00 0.71 C ATOM 492 CG GLN A 32 -8.125 3.420 4.928 1.00 2.82 C ATOM 493 CD GLN A 32 -9.025 3.813 3.756 1.00 4.35 C ATOM 494 OE1 GLN A 32 -10.208 3.557 3.755 1.00 4.89 O ATOM 495 NE2 GLN A 32 -8.511 4.452 2.743 1.00 6.03 N ATOM 0 H GLN A 32 -7.253 -0.727 4.966 1.00 0.53 H new ATOM 0 HA GLN A 32 -8.700 1.277 3.261 1.00 0.59 H new ATOM 0 HB2 GLN A 32 -9.236 1.696 5.623 1.00 0.71 H new ATOM 0 HB3 GLN A 32 -7.533 1.656 6.037 1.00 0.71 H new ATOM 0 HG2 GLN A 32 -8.399 3.999 5.810 1.00 2.82 H new ATOM 0 HG3 GLN A 32 -7.090 3.668 4.693 1.00 2.82 H new ATOM 0 HE21 GLN A 32 -7.515 4.674 2.732 1.00 6.03 H new ATOM 0 HE22 GLN A 32 -9.104 4.730 1.961 1.00 6.03 H new ATOM 504 N TYR A 33 -6.344 2.319 2.851 1.00 0.52 N ATOM 505 CA TYR A 33 -4.973 2.638 2.383 1.00 0.53 C ATOM 506 C TYR A 33 -4.778 4.144 2.425 1.00 0.56 C ATOM 507 O TYR A 33 -5.737 4.873 2.599 1.00 0.60 O ATOM 508 CB TYR A 33 -4.764 2.125 0.946 1.00 0.59 C ATOM 509 CG TYR A 33 -5.388 3.099 -0.062 1.00 0.61 C ATOM 510 CD1 TYR A 33 -6.731 3.020 -0.365 1.00 0.67 C ATOM 511 CD2 TYR A 33 -4.637 4.127 -0.606 1.00 0.72 C ATOM 512 CE1 TYR A 33 -7.319 3.960 -1.186 1.00 0.77 C ATOM 513 CE2 TYR A 33 -5.227 5.066 -1.428 1.00 0.83 C ATOM 514 CZ TYR A 33 -6.573 4.992 -1.719 1.00 0.84 C ATOM 515 OH TYR A 33 -7.167 5.962 -2.493 1.00 1.02 O ATOM 0 H TYR A 33 -7.072 2.969 2.554 1.00 0.52 H new ATOM 0 HA TYR A 33 -4.246 2.150 3.032 1.00 0.53 H new ATOM 0 HB2 TYR A 33 -3.699 2.014 0.743 1.00 0.59 H new ATOM 0 HB3 TYR A 33 -5.214 1.138 0.836 1.00 0.59 H new ATOM 0 HD1 TYR A 33 -7.327 2.217 0.043 1.00 0.67 H new ATOM 0 HD2 TYR A 33 -3.582 4.195 -0.386 1.00 0.72 H new ATOM 0 HE1 TYR A 33 -8.372 3.888 -1.414 1.00 0.77 H new ATOM 0 HE2 TYR A 33 -4.631 5.864 -1.846 1.00 0.83 H new ATOM 0 HH TYR A 33 -7.567 5.548 -3.286 1.00 1.02 H new ATOM 525 N GLN A 34 -3.555 4.569 2.290 1.00 0.63 N ATOM 526 CA GLN A 34 -3.276 6.031 2.283 1.00 0.75 C ATOM 527 C GLN A 34 -2.013 6.306 1.466 1.00 0.61 C ATOM 528 O GLN A 34 -1.128 5.473 1.388 1.00 0.60 O ATOM 529 CB GLN A 34 -3.086 6.542 3.720 1.00 1.02 C ATOM 530 CG GLN A 34 -4.020 7.741 3.959 1.00 2.21 C ATOM 531 CD GLN A 34 -3.361 8.708 4.941 1.00 3.27 C ATOM 532 OE1 GLN A 34 -2.260 9.158 4.715 1.00 4.45 O ATOM 533 NE2 GLN A 34 -3.982 9.069 6.023 1.00 4.01 N ATOM 0 H GLN A 34 -2.737 3.969 2.184 1.00 0.63 H new ATOM 0 HA GLN A 34 -4.121 6.552 1.833 1.00 0.75 H new ATOM 0 HB2 GLN A 34 -3.305 5.747 4.433 1.00 1.02 H new ATOM 0 HB3 GLN A 34 -2.049 6.836 3.880 1.00 1.02 H new ATOM 0 HG2 GLN A 34 -4.228 8.248 3.017 1.00 2.21 H new ATOM 0 HG3 GLN A 34 -4.976 7.398 4.355 1.00 2.21 H new ATOM 0 HE21 GLN A 34 -4.910 8.698 6.226 1.00 4.01 H new ATOM 0 HE22 GLN A 34 -3.542 9.724 6.669 1.00 4.01 H new ATOM 542 N TYR A 35 -1.942 7.476 0.903 1.00 0.62 N ATOM 543 CA TYR A 35 -0.753 7.831 0.081 1.00 0.61 C ATOM 544 C TYR A 35 -0.045 9.003 0.760 1.00 0.64 C ATOM 545 O TYR A 35 -0.663 10.019 1.032 1.00 0.75 O ATOM 546 CB TYR A 35 -1.234 8.205 -1.331 1.00 0.69 C ATOM 547 CG TYR A 35 -0.068 8.681 -2.210 1.00 0.77 C ATOM 548 CD1 TYR A 35 1.234 8.281 -1.966 1.00 1.49 C ATOM 549 CD2 TYR A 35 -0.308 9.552 -3.253 1.00 1.39 C ATOM 550 CE1 TYR A 35 2.268 8.754 -2.737 1.00 1.63 C ATOM 551 CE2 TYR A 35 0.730 10.024 -4.024 1.00 1.49 C ATOM 552 CZ TYR A 35 2.022 9.633 -3.766 1.00 1.17 C ATOM 553 OH TYR A 35 3.069 10.174 -4.476 1.00 1.50 O ATOM 0 H TYR A 35 -2.654 8.203 0.975 1.00 0.62 H new ATOM 0 HA TYR A 35 -0.054 6.999 -0.003 1.00 0.61 H new ATOM 0 HB2 TYR A 35 -1.713 7.343 -1.795 1.00 0.69 H new ATOM 0 HB3 TYR A 35 -1.987 8.991 -1.265 1.00 0.69 H new ATOM 0 HD1 TYR A 35 1.439 7.590 -1.162 1.00 1.49 H new ATOM 0 HD2 TYR A 35 -1.319 9.866 -3.466 1.00 1.39 H new ATOM 0 HE1 TYR A 35 3.279 8.434 -2.534 1.00 1.63 H new ATOM 0 HE2 TYR A 35 0.528 10.706 -4.837 1.00 1.49 H new ATOM 0 HH TYR A 35 3.917 9.844 -4.111 1.00 1.50 H new ATOM 563 N VAL A 36 1.219 8.832 1.048 1.00 0.64 N ATOM 564 CA VAL A 36 1.965 9.927 1.733 1.00 0.77 C ATOM 565 C VAL A 36 3.238 10.276 0.954 1.00 0.84 C ATOM 566 O VAL A 36 3.807 9.417 0.286 1.00 0.86 O ATOM 567 CB VAL A 36 2.291 9.431 3.152 1.00 0.89 C ATOM 568 CG1 VAL A 36 2.822 10.582 4.002 1.00 1.55 C ATOM 569 CG2 VAL A 36 1.015 8.882 3.815 1.00 1.38 C ATOM 0 H VAL A 36 1.761 7.993 0.842 1.00 0.64 H new ATOM 0 HA VAL A 36 1.369 10.838 1.782 1.00 0.77 H new ATOM 0 HB VAL A 36 3.045 8.647 3.081 1.00 0.89 H new ATOM 0 HG11 VAL A 36 3.049 10.219 5.004 1.00 1.55 H new ATOM 0 HG12 VAL A 36 3.728 10.983 3.547 1.00 1.55 H new ATOM 0 HG13 VAL A 36 2.069 11.367 4.063 1.00 1.55 H new ATOM 0 HG21 VAL A 36 1.249 8.531 4.820 1.00 1.38 H new ATOM 0 HG22 VAL A 36 0.266 9.672 3.872 1.00 1.38 H new ATOM 0 HG23 VAL A 36 0.625 8.054 3.223 1.00 1.38 H new ATOM 579 N ASP A 37 3.668 11.517 1.078 1.00 0.97 N ATOM 580 CA ASP A 37 4.896 11.962 0.348 1.00 1.11 C ATOM 581 C ASP A 37 6.101 12.036 1.289 1.00 1.06 C ATOM 582 O ASP A 37 6.037 12.527 2.401 1.00 1.24 O ATOM 583 CB ASP A 37 4.678 13.355 -0.290 1.00 1.42 C ATOM 584 CG ASP A 37 6.041 13.998 -0.631 1.00 2.04 C ATOM 585 OD1 ASP A 37 6.826 13.304 -1.256 1.00 1.78 O ATOM 586 OD2 ASP A 37 6.243 15.124 -0.224 1.00 3.48 O ATOM 0 H ASP A 37 3.221 12.233 1.651 1.00 0.97 H new ATOM 0 HA ASP A 37 5.093 11.226 -0.432 1.00 1.11 H new ATOM 0 HB2 ASP A 37 4.075 13.260 -1.193 1.00 1.42 H new ATOM 0 HB3 ASP A 37 4.125 13.996 0.397 1.00 1.42 H new ATOM 591 N ILE A 38 7.201 11.646 0.735 1.00 0.96 N ATOM 592 CA ILE A 38 8.484 11.624 1.467 1.00 0.86 C ATOM 593 C ILE A 38 8.954 13.038 1.828 1.00 1.02 C ATOM 594 O ILE A 38 9.512 13.223 2.895 1.00 1.15 O ATOM 595 CB ILE A 38 9.520 10.914 0.567 1.00 0.81 C ATOM 596 CG1 ILE A 38 9.489 11.525 -0.856 1.00 0.96 C ATOM 597 CG2 ILE A 38 9.176 9.414 0.517 1.00 0.89 C ATOM 598 CD1 ILE A 38 10.531 10.861 -1.761 1.00 1.18 C ATOM 0 H ILE A 38 7.266 11.329 -0.232 1.00 0.96 H new ATOM 0 HA ILE A 38 8.363 11.090 2.409 1.00 0.86 H new ATOM 0 HB ILE A 38 10.523 11.046 0.972 1.00 0.81 H new ATOM 0 HG12 ILE A 38 8.496 11.401 -1.287 1.00 0.96 H new ATOM 0 HG13 ILE A 38 9.681 12.597 -0.800 1.00 0.96 H new ATOM 0 HG21 ILE A 38 9.898 8.896 -0.115 1.00 0.89 H new ATOM 0 HG22 ILE A 38 9.212 8.999 1.524 1.00 0.89 H new ATOM 0 HG23 ILE A 38 8.175 9.284 0.106 1.00 0.89 H new ATOM 0 HD11 ILE A 38 10.488 11.308 -2.754 1.00 1.18 H new ATOM 0 HD12 ILE A 38 11.525 11.008 -1.339 1.00 1.18 H new ATOM 0 HD13 ILE A 38 10.322 9.794 -1.834 1.00 1.18 H new ATOM 610 N ARG A 39 8.657 14.004 0.988 1.00 1.18 N ATOM 611 CA ARG A 39 9.119 15.398 1.278 1.00 1.43 C ATOM 612 C ARG A 39 8.080 16.169 2.107 1.00 1.60 C ATOM 613 O ARG A 39 8.356 17.257 2.583 1.00 1.86 O ATOM 614 CB ARG A 39 9.379 16.112 -0.060 1.00 1.64 C ATOM 615 CG ARG A 39 10.237 17.371 0.169 1.00 2.06 C ATOM 616 CD ARG A 39 9.363 18.629 0.136 1.00 2.42 C ATOM 617 NE ARG A 39 10.049 19.695 0.928 1.00 4.07 N ATOM 618 CZ ARG A 39 10.620 20.688 0.325 1.00 5.13 C ATOM 619 NH1 ARG A 39 11.864 20.555 -0.019 1.00 6.07 N ATOM 620 NH2 ARG A 39 9.929 21.766 0.100 1.00 5.91 N ATOM 0 H ARG A 39 8.123 13.889 0.127 1.00 1.18 H new ATOM 0 HA ARG A 39 10.036 15.359 1.867 1.00 1.43 H new ATOM 0 HB2 ARG A 39 9.887 15.437 -0.749 1.00 1.64 H new ATOM 0 HB3 ARG A 39 8.432 16.387 -0.524 1.00 1.64 H new ATOM 0 HG2 ARG A 39 10.747 17.301 1.130 1.00 2.06 H new ATOM 0 HG3 ARG A 39 11.009 17.437 -0.598 1.00 2.06 H new ATOM 0 HD2 ARG A 39 9.209 18.958 -0.892 1.00 2.42 H new ATOM 0 HD3 ARG A 39 8.378 18.419 0.554 1.00 2.42 H new ATOM 0 HE ARG A 39 10.067 19.640 1.946 1.00 4.07 H new ATOM 0 HH11 ARG A 39 12.360 19.688 0.187 1.00 6.07 H new ATOM 0 HH12 ARG A 39 12.346 21.317 -0.496 1.00 6.07 H new ATOM 0 HH21 ARG A 39 8.955 21.819 0.397 1.00 5.91 H new ATOM 0 HH22 ARG A 39 10.361 22.559 -0.374 1.00 5.91 H new ATOM 634 N ALA A 40 6.910 15.614 2.244 1.00 1.72 N ATOM 635 CA ALA A 40 5.857 16.293 3.054 1.00 1.93 C ATOM 636 C ALA A 40 6.060 15.918 4.527 1.00 1.92 C ATOM 637 O ALA A 40 5.933 16.762 5.406 1.00 2.23 O ATOM 638 CB ALA A 40 4.479 15.838 2.566 1.00 1.89 C ATOM 0 H ALA A 40 6.635 14.722 1.832 1.00 1.72 H new ATOM 0 HA ALA A 40 5.924 17.376 2.947 1.00 1.93 H new ATOM 0 HB1 ALA A 40 3.704 16.330 3.154 1.00 1.89 H new ATOM 0 HB2 ALA A 40 4.360 16.102 1.515 1.00 1.89 H new ATOM 0 HB3 ALA A 40 4.391 14.758 2.681 1.00 1.89 H new ATOM 644 N GLU A 41 6.347 14.657 4.758 1.00 1.66 N ATOM 645 CA GLU A 41 6.589 14.200 6.159 1.00 1.84 C ATOM 646 C GLU A 41 8.054 14.434 6.560 1.00 1.89 C ATOM 647 O GLU A 41 8.325 14.881 7.656 1.00 2.12 O ATOM 648 CB GLU A 41 6.288 12.702 6.277 1.00 1.79 C ATOM 649 CG GLU A 41 4.777 12.445 6.218 1.00 1.98 C ATOM 650 CD GLU A 41 4.513 11.012 6.691 1.00 2.91 C ATOM 651 OE1 GLU A 41 5.095 10.125 6.089 1.00 3.33 O ATOM 652 OE2 GLU A 41 3.767 10.885 7.640 1.00 3.78 O ATOM 0 H GLU A 41 6.423 13.934 4.043 1.00 1.66 H new ATOM 0 HA GLU A 41 5.935 14.771 6.819 1.00 1.84 H new ATOM 0 HB2 GLU A 41 6.785 12.162 5.471 1.00 1.79 H new ATOM 0 HB3 GLU A 41 6.691 12.318 7.214 1.00 1.79 H new ATOM 0 HG2 GLU A 41 4.246 13.157 6.850 1.00 1.98 H new ATOM 0 HG3 GLU A 41 4.408 12.583 5.202 1.00 1.98 H new ATOM 659 N GLY A 42 8.966 14.116 5.674 1.00 1.88 N ATOM 660 CA GLY A 42 10.422 14.311 5.992 1.00 2.00 C ATOM 661 C GLY A 42 11.132 12.958 6.083 1.00 1.88 C ATOM 662 O GLY A 42 11.890 12.695 7.001 1.00 2.18 O ATOM 0 H GLY A 42 8.771 13.732 4.749 1.00 1.88 H new ATOM 0 HA2 GLY A 42 10.890 14.924 5.222 1.00 2.00 H new ATOM 0 HA3 GLY A 42 10.527 14.848 6.935 1.00 2.00 H new ATOM 666 N ILE A 43 10.906 12.150 5.089 1.00 1.53 N ATOM 667 CA ILE A 43 11.528 10.796 5.064 1.00 1.53 C ATOM 668 C ILE A 43 12.637 10.833 4.020 1.00 1.41 C ATOM 669 O ILE A 43 12.411 11.302 2.923 1.00 1.39 O ATOM 670 CB ILE A 43 10.460 9.770 4.673 1.00 1.36 C ATOM 671 CG1 ILE A 43 9.227 9.947 5.574 1.00 1.52 C ATOM 672 CG2 ILE A 43 11.032 8.364 4.878 1.00 1.65 C ATOM 673 CD1 ILE A 43 8.032 9.188 4.981 1.00 1.36 C ATOM 0 H ILE A 43 10.314 12.368 4.287 1.00 1.53 H new ATOM 0 HA ILE A 43 11.935 10.519 6.036 1.00 1.53 H new ATOM 0 HB ILE A 43 10.173 9.912 3.631 1.00 1.36 H new ATOM 0 HG12 ILE A 43 9.442 9.577 6.576 1.00 1.52 H new ATOM 0 HG13 ILE A 43 8.985 11.005 5.670 1.00 1.52 H new ATOM 0 HG21 ILE A 43 10.282 7.622 4.603 1.00 1.65 H new ATOM 0 HG22 ILE A 43 11.915 8.236 4.252 1.00 1.65 H new ATOM 0 HG23 ILE A 43 11.307 8.232 5.925 1.00 1.65 H new ATOM 0 HD11 ILE A 43 7.162 9.318 5.625 1.00 1.36 H new ATOM 0 HD12 ILE A 43 7.810 9.578 3.988 1.00 1.36 H new ATOM 0 HD13 ILE A 43 8.274 8.128 4.908 1.00 1.36 H new ATOM 685 N THR A 44 13.780 10.298 4.335 1.00 1.51 N ATOM 686 CA THR A 44 14.899 10.367 3.346 1.00 1.55 C ATOM 687 C THR A 44 15.212 9.009 2.692 1.00 1.62 C ATOM 688 O THR A 44 14.750 7.974 3.117 1.00 1.93 O ATOM 689 CB THR A 44 16.142 10.884 4.091 1.00 1.82 C ATOM 690 OG1 THR A 44 16.675 9.755 4.761 1.00 2.23 O ATOM 691 CG2 THR A 44 15.783 11.855 5.229 1.00 2.10 C ATOM 0 H THR A 44 13.991 9.824 5.213 1.00 1.51 H new ATOM 0 HA THR A 44 14.604 11.033 2.535 1.00 1.55 H new ATOM 0 HB THR A 44 16.797 11.378 3.374 1.00 1.82 H new ATOM 0 HG1 THR A 44 17.551 9.982 5.138 1.00 2.23 H new ATOM 0 HG21 THR A 44 16.695 12.190 5.723 1.00 2.10 H new ATOM 0 HG22 THR A 44 15.254 12.716 4.820 1.00 2.10 H new ATOM 0 HG23 THR A 44 15.145 11.348 5.952 1.00 2.10 H new ATOM 699 N LYS A 45 16.061 9.052 1.700 1.00 1.69 N ATOM 700 CA LYS A 45 16.466 7.805 0.971 1.00 1.99 C ATOM 701 C LYS A 45 17.207 6.857 1.939 1.00 2.26 C ATOM 702 O LYS A 45 17.336 5.667 1.691 1.00 2.79 O ATOM 703 CB LYS A 45 17.369 8.275 -0.187 1.00 2.29 C ATOM 704 CG LYS A 45 17.796 7.128 -1.118 1.00 2.81 C ATOM 705 CD LYS A 45 19.335 7.021 -1.125 1.00 3.00 C ATOM 706 CE LYS A 45 19.776 6.212 0.097 1.00 3.11 C ATOM 707 NZ LYS A 45 19.235 4.826 0.001 1.00 3.78 N ATOM 0 H LYS A 45 16.499 9.907 1.356 1.00 1.69 H new ATOM 0 HA LYS A 45 15.614 7.246 0.584 1.00 1.99 H new ATOM 0 HB2 LYS A 45 16.841 9.031 -0.769 1.00 2.29 H new ATOM 0 HB3 LYS A 45 18.258 8.753 0.224 1.00 2.29 H new ATOM 0 HG2 LYS A 45 17.357 6.189 -0.782 1.00 2.81 H new ATOM 0 HG3 LYS A 45 17.428 7.308 -2.128 1.00 2.81 H new ATOM 0 HD2 LYS A 45 19.676 6.538 -2.041 1.00 3.00 H new ATOM 0 HD3 LYS A 45 19.783 8.014 -1.102 1.00 3.00 H new ATOM 0 HE2 LYS A 45 20.864 6.185 0.155 1.00 3.11 H new ATOM 0 HE3 LYS A 45 19.420 6.690 1.010 1.00 3.11 H new ATOM 0 HZ1 LYS A 45 19.967 4.147 0.293 1.00 3.78 H new ATOM 0 HZ2 LYS A 45 18.407 4.732 0.624 1.00 3.78 H new ATOM 0 HZ3 LYS A 45 18.953 4.631 -0.981 1.00 3.78 H new ATOM 721 N GLU A 46 17.653 7.402 3.039 1.00 2.03 N ATOM 722 CA GLU A 46 18.386 6.590 4.063 1.00 2.31 C ATOM 723 C GLU A 46 17.363 6.132 5.105 1.00 2.15 C ATOM 724 O GLU A 46 17.281 4.972 5.439 1.00 2.20 O ATOM 725 CB GLU A 46 19.457 7.448 4.770 1.00 2.54 C ATOM 726 CG GLU A 46 20.466 8.040 3.765 1.00 2.73 C ATOM 727 CD GLU A 46 19.768 8.979 2.777 1.00 2.85 C ATOM 728 OE1 GLU A 46 18.957 9.764 3.244 1.00 2.88 O ATOM 729 OE2 GLU A 46 20.080 8.859 1.611 1.00 3.70 O ATOM 0 H GLU A 46 17.541 8.387 3.278 1.00 2.03 H new ATOM 0 HA GLU A 46 18.877 5.745 3.581 1.00 2.31 H new ATOM 0 HB2 GLU A 46 18.973 8.256 5.319 1.00 2.54 H new ATOM 0 HB3 GLU A 46 19.987 6.839 5.502 1.00 2.54 H new ATOM 0 HG2 GLU A 46 21.243 8.584 4.302 1.00 2.73 H new ATOM 0 HG3 GLU A 46 20.958 7.234 3.221 1.00 2.73 H new ATOM 736 N ASP A 47 16.595 7.076 5.588 1.00 2.01 N ATOM 737 CA ASP A 47 15.552 6.759 6.594 1.00 1.95 C ATOM 738 C ASP A 47 14.641 5.677 6.016 1.00 1.79 C ATOM 739 O ASP A 47 14.441 4.658 6.619 1.00 2.00 O ATOM 740 CB ASP A 47 14.775 8.047 6.866 1.00 1.86 C ATOM 741 CG ASP A 47 13.732 7.861 7.966 1.00 1.90 C ATOM 742 OD1 ASP A 47 13.797 6.845 8.639 1.00 2.89 O ATOM 743 OD2 ASP A 47 12.905 8.752 8.071 1.00 2.19 O ATOM 0 H ASP A 47 16.651 8.059 5.322 1.00 2.01 H new ATOM 0 HA ASP A 47 15.978 6.389 7.527 1.00 1.95 H new ATOM 0 HB2 ASP A 47 15.470 8.836 7.154 1.00 1.86 H new ATOM 0 HB3 ASP A 47 14.283 8.374 5.950 1.00 1.86 H new ATOM 748 N LEU A 48 14.153 5.890 4.822 1.00 1.55 N ATOM 749 CA LEU A 48 13.280 4.860 4.193 1.00 1.41 C ATOM 750 C LEU A 48 14.031 3.517 4.203 1.00 1.48 C ATOM 751 O LEU A 48 13.483 2.506 4.608 1.00 1.41 O ATOM 752 CB LEU A 48 12.933 5.318 2.760 1.00 1.34 C ATOM 753 CG LEU A 48 11.407 5.518 2.659 1.00 1.28 C ATOM 754 CD1 LEU A 48 11.068 6.322 1.401 1.00 1.23 C ATOM 755 CD2 LEU A 48 10.699 4.157 2.580 1.00 1.56 C ATOM 0 H LEU A 48 14.320 6.725 4.261 1.00 1.55 H new ATOM 0 HA LEU A 48 12.347 4.733 4.742 1.00 1.41 H new ATOM 0 HB2 LEU A 48 13.452 6.247 2.524 1.00 1.34 H new ATOM 0 HB3 LEU A 48 13.265 4.575 2.035 1.00 1.34 H new ATOM 0 HG LEU A 48 11.070 6.056 3.545 1.00 1.28 H new ATOM 0 HD11 LEU A 48 9.989 6.459 1.337 1.00 1.23 H new ATOM 0 HD12 LEU A 48 11.555 7.296 1.449 1.00 1.23 H new ATOM 0 HD13 LEU A 48 11.419 5.784 0.520 1.00 1.23 H new ATOM 0 HD21 LEU A 48 9.622 4.311 2.509 1.00 1.56 H new ATOM 0 HD22 LEU A 48 11.047 3.616 1.700 1.00 1.56 H new ATOM 0 HD23 LEU A 48 10.925 3.577 3.475 1.00 1.56 H new ATOM 767 N GLN A 49 15.268 3.530 3.747 1.00 1.67 N ATOM 768 CA GLN A 49 16.075 2.265 3.763 1.00 1.79 C ATOM 769 C GLN A 49 15.935 1.604 5.133 1.00 1.84 C ATOM 770 O GLN A 49 15.665 0.432 5.228 1.00 1.86 O ATOM 771 CB GLN A 49 17.568 2.569 3.543 1.00 1.96 C ATOM 772 CG GLN A 49 18.394 1.277 3.742 1.00 2.00 C ATOM 773 CD GLN A 49 19.839 1.566 4.181 1.00 2.49 C ATOM 774 OE1 GLN A 49 20.683 0.707 4.061 1.00 3.59 O ATOM 775 NE2 GLN A 49 20.177 2.699 4.729 1.00 2.99 N ATOM 0 H GLN A 49 15.745 4.349 3.371 1.00 1.67 H new ATOM 0 HA GLN A 49 15.711 1.615 2.968 1.00 1.79 H new ATOM 0 HB2 GLN A 49 17.725 2.963 2.539 1.00 1.96 H new ATOM 0 HB3 GLN A 49 17.900 3.337 4.242 1.00 1.96 H new ATOM 0 HG2 GLN A 49 17.908 0.650 4.490 1.00 2.00 H new ATOM 0 HG3 GLN A 49 18.407 0.710 2.811 1.00 2.00 H new ATOM 0 HE21 GLN A 49 19.483 3.438 4.841 1.00 2.99 H new ATOM 0 HE22 GLN A 49 21.135 2.846 5.046 1.00 2.99 H new ATOM 784 N GLN A 50 16.189 2.383 6.150 1.00 1.93 N ATOM 785 CA GLN A 50 16.107 1.889 7.549 1.00 2.06 C ATOM 786 C GLN A 50 14.688 1.434 7.916 1.00 1.85 C ATOM 787 O GLN A 50 14.505 0.351 8.426 1.00 2.14 O ATOM 788 CB GLN A 50 16.559 3.044 8.448 1.00 2.29 C ATOM 789 CG GLN A 50 17.997 2.815 8.932 1.00 3.41 C ATOM 790 CD GLN A 50 18.916 2.729 7.710 1.00 5.45 C ATOM 791 OE1 GLN A 50 18.991 3.631 6.913 1.00 6.55 O ATOM 792 NE2 GLN A 50 19.610 1.653 7.499 1.00 6.64 N ATOM 0 H GLN A 50 16.456 3.364 6.064 1.00 1.93 H new ATOM 0 HA GLN A 50 16.744 1.013 7.677 1.00 2.06 H new ATOM 0 HB2 GLN A 50 16.498 3.984 7.900 1.00 2.29 H new ATOM 0 HB3 GLN A 50 15.890 3.130 9.304 1.00 2.29 H new ATOM 0 HG2 GLN A 50 18.311 3.630 9.585 1.00 3.41 H new ATOM 0 HG3 GLN A 50 18.058 1.897 9.516 1.00 3.41 H new ATOM 0 HE21 GLN A 50 19.562 0.877 8.160 1.00 6.64 H new ATOM 0 HE22 GLN A 50 20.203 1.583 6.672 1.00 6.64 H new ATOM 801 N LYS A 51 13.726 2.264 7.616 1.00 1.50 N ATOM 802 CA LYS A 51 12.295 1.951 7.934 1.00 1.40 C ATOM 803 C LYS A 51 11.914 0.576 7.391 1.00 1.14 C ATOM 804 O LYS A 51 11.240 -0.184 8.051 1.00 1.24 O ATOM 805 CB LYS A 51 11.393 3.002 7.275 1.00 1.44 C ATOM 806 CG LYS A 51 11.451 4.334 8.035 1.00 2.15 C ATOM 807 CD LYS A 51 10.640 5.371 7.240 1.00 2.43 C ATOM 808 CE LYS A 51 10.114 6.481 8.159 1.00 2.12 C ATOM 809 NZ LYS A 51 11.201 7.016 9.025 1.00 2.50 N ATOM 0 H LYS A 51 13.870 3.163 7.156 1.00 1.50 H new ATOM 0 HA LYS A 51 12.168 1.958 9.017 1.00 1.40 H new ATOM 0 HB2 LYS A 51 11.703 3.156 6.241 1.00 1.44 H new ATOM 0 HB3 LYS A 51 10.366 2.639 7.249 1.00 1.44 H new ATOM 0 HG2 LYS A 51 11.042 4.218 9.039 1.00 2.15 H new ATOM 0 HG3 LYS A 51 12.484 4.663 8.148 1.00 2.15 H new ATOM 0 HD2 LYS A 51 11.265 5.806 6.460 1.00 2.43 H new ATOM 0 HD3 LYS A 51 9.804 4.880 6.742 1.00 2.43 H new ATOM 0 HE2 LYS A 51 9.693 7.287 7.558 1.00 2.12 H new ATOM 0 HE3 LYS A 51 9.307 6.092 8.780 1.00 2.12 H new ATOM 0 HZ1 LYS A 51 10.907 6.967 10.021 1.00 2.50 H new ATOM 0 HZ2 LYS A 51 12.063 6.450 8.890 1.00 2.50 H new ATOM 0 HZ3 LYS A 51 11.393 8.005 8.769 1.00 2.50 H new ATOM 823 N ALA A 52 12.314 0.306 6.185 1.00 0.97 N ATOM 824 CA ALA A 52 11.989 -1.024 5.598 1.00 0.85 C ATOM 825 C ALA A 52 13.099 -2.020 5.952 1.00 0.98 C ATOM 826 O ALA A 52 12.846 -3.043 6.550 1.00 1.17 O ATOM 827 CB ALA A 52 11.879 -0.879 4.083 1.00 1.08 C ATOM 0 H ALA A 52 12.845 0.937 5.584 1.00 0.97 H new ATOM 0 HA ALA A 52 11.044 -1.391 5.998 1.00 0.85 H new ATOM 0 HB1 ALA A 52 11.641 -1.847 3.641 1.00 1.08 H new ATOM 0 HB2 ALA A 52 11.090 -0.166 3.842 1.00 1.08 H new ATOM 0 HB3 ALA A 52 12.827 -0.520 3.682 1.00 1.08 H new ATOM 833 N GLY A 53 14.295 -1.685 5.575 1.00 1.45 N ATOM 834 CA GLY A 53 15.466 -2.553 5.865 1.00 1.83 C ATOM 835 C GLY A 53 16.404 -2.511 4.670 1.00 2.25 C ATOM 836 O GLY A 53 17.494 -1.979 4.751 1.00 3.20 O ATOM 0 H GLY A 53 14.517 -0.829 5.067 1.00 1.45 H new ATOM 0 HA2 GLY A 53 15.980 -2.209 6.762 1.00 1.83 H new ATOM 0 HA3 GLY A 53 15.141 -3.576 6.056 1.00 1.83 H new ATOM 840 N LYS A 54 15.954 -3.058 3.577 1.00 2.03 N ATOM 841 CA LYS A 54 16.802 -3.066 2.344 1.00 2.44 C ATOM 842 C LYS A 54 15.996 -2.888 1.051 1.00 2.84 C ATOM 843 O LYS A 54 16.100 -3.665 0.133 1.00 4.17 O ATOM 844 CB LYS A 54 17.599 -4.383 2.300 1.00 3.42 C ATOM 845 CG LYS A 54 18.830 -4.265 3.207 1.00 5.02 C ATOM 846 CD LYS A 54 19.888 -3.382 2.520 1.00 6.68 C ATOM 847 CE LYS A 54 20.881 -2.854 3.552 1.00 8.52 C ATOM 848 NZ LYS A 54 20.200 -1.944 4.521 1.00 8.95 N ATOM 0 H LYS A 54 15.040 -3.500 3.479 1.00 2.03 H new ATOM 0 HA LYS A 54 17.473 -2.209 2.400 1.00 2.44 H new ATOM 0 HB2 LYS A 54 16.971 -5.212 2.627 1.00 3.42 H new ATOM 0 HB3 LYS A 54 17.907 -4.600 1.277 1.00 3.42 H new ATOM 0 HG2 LYS A 54 18.548 -3.833 4.167 1.00 5.02 H new ATOM 0 HG3 LYS A 54 19.242 -5.254 3.410 1.00 5.02 H new ATOM 0 HD2 LYS A 54 20.414 -3.958 1.759 1.00 6.68 H new ATOM 0 HD3 LYS A 54 19.403 -2.549 2.011 1.00 6.68 H new ATOM 0 HE2 LYS A 54 21.336 -3.688 4.086 1.00 8.52 H new ATOM 0 HE3 LYS A 54 21.687 -2.320 3.049 1.00 8.52 H new ATOM 0 HZ1 LYS A 54 20.626 -0.997 4.466 1.00 8.95 H new ATOM 0 HZ2 LYS A 54 19.188 -1.883 4.288 1.00 8.95 H new ATOM 0 HZ3 LYS A 54 20.311 -2.318 5.485 1.00 8.95 H new ATOM 862 N PRO A 55 15.244 -1.828 0.987 1.00 3.47 N ATOM 863 CA PRO A 55 15.162 -1.009 -0.236 1.00 4.14 C ATOM 864 C PRO A 55 16.217 0.100 -0.168 1.00 2.85 C ATOM 865 O PRO A 55 16.687 0.434 0.911 1.00 3.14 O ATOM 866 CB PRO A 55 13.741 -0.437 -0.202 1.00 6.19 C ATOM 867 CG PRO A 55 13.166 -0.732 1.208 1.00 6.87 C ATOM 868 CD PRO A 55 14.266 -1.450 2.010 1.00 5.02 C ATOM 0 HA PRO A 55 15.350 -1.564 -1.155 1.00 4.14 H new ATOM 0 HB2 PRO A 55 13.752 0.635 -0.397 1.00 6.19 H new ATOM 0 HB3 PRO A 55 13.123 -0.895 -0.974 1.00 6.19 H new ATOM 0 HG2 PRO A 55 12.871 0.193 1.704 1.00 6.87 H new ATOM 0 HG3 PRO A 55 12.274 -1.354 1.137 1.00 6.87 H new ATOM 0 HD2 PRO A 55 14.705 -0.796 2.763 1.00 5.02 H new ATOM 0 HD3 PRO A 55 13.876 -2.322 2.534 1.00 5.02 H new ATOM 876 N VAL A 56 16.573 0.641 -1.299 1.00 3.11 N ATOM 877 CA VAL A 56 17.595 1.720 -1.319 1.00 3.00 C ATOM 878 C VAL A 56 17.006 2.979 -1.968 1.00 2.95 C ATOM 879 O VAL A 56 16.932 4.012 -1.321 1.00 3.67 O ATOM 880 CB VAL A 56 18.843 1.206 -2.059 1.00 4.38 C ATOM 881 CG1 VAL A 56 19.786 0.552 -1.036 1.00 5.36 C ATOM 882 CG2 VAL A 56 18.462 0.152 -3.108 1.00 5.13 C ATOM 0 H VAL A 56 16.199 0.381 -2.212 1.00 3.11 H new ATOM 0 HA VAL A 56 17.892 1.992 -0.306 1.00 3.00 H new ATOM 0 HB VAL A 56 19.324 2.047 -2.559 1.00 4.38 H new ATOM 0 HG11 VAL A 56 20.676 0.182 -1.546 1.00 5.36 H new ATOM 0 HG12 VAL A 56 20.077 1.288 -0.286 1.00 5.36 H new ATOM 0 HG13 VAL A 56 19.275 -0.279 -0.550 1.00 5.36 H new ATOM 0 HG21 VAL A 56 19.361 -0.196 -3.617 1.00 5.13 H new ATOM 0 HG22 VAL A 56 17.974 -0.690 -2.617 1.00 5.13 H new ATOM 0 HG23 VAL A 56 17.780 0.593 -3.835 1.00 5.13 H new ATOM 892 N GLU A 57 16.620 2.866 -3.214 1.00 2.89 N ATOM 893 CA GLU A 57 15.995 4.021 -3.931 1.00 3.42 C ATOM 894 C GLU A 57 14.679 3.543 -4.562 1.00 2.62 C ATOM 895 O GLU A 57 14.260 4.035 -5.587 1.00 3.51 O ATOM 896 CB GLU A 57 16.930 4.534 -5.045 1.00 4.89 C ATOM 897 CG GLU A 57 18.167 5.225 -4.448 1.00 6.12 C ATOM 898 CD GLU A 57 19.141 4.194 -3.880 1.00 6.18 C ATOM 899 OE1 GLU A 57 19.594 3.378 -4.667 1.00 6.70 O ATOM 900 OE2 GLU A 57 19.383 4.289 -2.686 1.00 6.51 O ATOM 0 H GLU A 57 16.712 2.016 -3.770 1.00 2.89 H new ATOM 0 HA GLU A 57 15.815 4.831 -3.225 1.00 3.42 H new ATOM 0 HB2 GLU A 57 17.242 3.701 -5.675 1.00 4.89 H new ATOM 0 HB3 GLU A 57 16.391 5.233 -5.684 1.00 4.89 H new ATOM 0 HG2 GLU A 57 18.664 5.818 -5.216 1.00 6.12 H new ATOM 0 HG3 GLU A 57 17.860 5.915 -3.662 1.00 6.12 H new ATOM 907 N THR A 58 14.021 2.623 -3.905 1.00 2.04 N ATOM 908 CA THR A 58 12.746 2.081 -4.458 1.00 2.70 C ATOM 909 C THR A 58 11.561 2.916 -3.966 1.00 2.15 C ATOM 910 O THR A 58 10.761 2.475 -3.157 1.00 2.62 O ATOM 911 CB THR A 58 12.597 0.625 -3.995 1.00 4.12 C ATOM 912 OG1 THR A 58 12.813 0.679 -2.598 1.00 4.90 O ATOM 913 CG2 THR A 58 13.728 -0.268 -4.506 1.00 4.69 C ATOM 0 H THR A 58 14.311 2.225 -3.012 1.00 2.04 H new ATOM 0 HA THR A 58 12.764 2.124 -5.547 1.00 2.70 H new ATOM 0 HB THR A 58 11.638 0.235 -4.336 1.00 4.12 H new ATOM 0 HG1 THR A 58 12.125 1.239 -2.182 1.00 4.90 H new ATOM 0 HG21 THR A 58 13.576 -1.287 -4.151 1.00 4.69 H new ATOM 0 HG22 THR A 58 13.733 -0.261 -5.596 1.00 4.69 H new ATOM 0 HG23 THR A 58 14.683 0.106 -4.136 1.00 4.69 H new ATOM 921 N VAL A 59 11.488 4.122 -4.457 1.00 1.57 N ATOM 922 CA VAL A 59 10.370 5.014 -4.051 1.00 1.65 C ATOM 923 C VAL A 59 9.462 5.313 -5.256 1.00 2.43 C ATOM 924 O VAL A 59 9.935 5.538 -6.353 1.00 2.99 O ATOM 925 CB VAL A 59 10.930 6.329 -3.482 1.00 2.01 C ATOM 926 CG1 VAL A 59 11.278 6.119 -2.006 1.00 2.17 C ATOM 927 CG2 VAL A 59 12.212 6.739 -4.225 1.00 2.64 C ATOM 0 H VAL A 59 12.151 4.526 -5.118 1.00 1.57 H new ATOM 0 HA VAL A 59 9.782 4.512 -3.283 1.00 1.65 H new ATOM 0 HB VAL A 59 10.179 7.110 -3.602 1.00 2.01 H new ATOM 0 HG11 VAL A 59 11.676 7.045 -1.591 1.00 2.17 H new ATOM 0 HG12 VAL A 59 10.381 5.832 -1.458 1.00 2.17 H new ATOM 0 HG13 VAL A 59 12.025 5.330 -1.917 1.00 2.17 H new ATOM 0 HG21 VAL A 59 12.592 7.671 -3.808 1.00 2.64 H new ATOM 0 HG22 VAL A 59 12.964 5.958 -4.112 1.00 2.64 H new ATOM 0 HG23 VAL A 59 11.990 6.879 -5.283 1.00 2.64 H new ATOM 937 N PRO A 60 8.165 5.343 -5.024 1.00 2.66 N ATOM 938 CA PRO A 60 7.565 5.104 -3.692 1.00 2.12 C ATOM 939 C PRO A 60 7.635 3.636 -3.271 1.00 1.77 C ATOM 940 O PRO A 60 7.688 2.745 -4.087 1.00 2.20 O ATOM 941 CB PRO A 60 6.103 5.538 -3.829 1.00 2.46 C ATOM 942 CG PRO A 60 5.913 6.068 -5.267 1.00 3.62 C ATOM 943 CD PRO A 60 7.188 5.726 -6.060 1.00 3.57 C ATOM 0 HA PRO A 60 8.106 5.658 -2.925 1.00 2.12 H new ATOM 0 HB2 PRO A 60 5.434 4.699 -3.637 1.00 2.46 H new ATOM 0 HB3 PRO A 60 5.862 6.311 -3.100 1.00 2.46 H new ATOM 0 HG2 PRO A 60 5.039 5.611 -5.731 1.00 3.62 H new ATOM 0 HG3 PRO A 60 5.744 7.145 -5.259 1.00 3.62 H new ATOM 0 HD2 PRO A 60 7.013 4.912 -6.763 1.00 3.57 H new ATOM 0 HD3 PRO A 60 7.537 6.580 -6.641 1.00 3.57 H new ATOM 951 N GLN A 61 7.611 3.437 -1.992 1.00 1.21 N ATOM 952 CA GLN A 61 7.671 2.063 -1.432 1.00 1.11 C ATOM 953 C GLN A 61 6.413 1.857 -0.589 1.00 0.89 C ATOM 954 O GLN A 61 5.733 2.822 -0.306 1.00 0.91 O ATOM 955 CB GLN A 61 8.957 1.981 -0.597 1.00 1.13 C ATOM 956 CG GLN A 61 9.344 0.525 -0.314 1.00 1.78 C ATOM 957 CD GLN A 61 9.622 -0.282 -1.598 1.00 3.23 C ATOM 958 OE1 GLN A 61 9.959 -1.443 -1.549 1.00 4.47 O ATOM 959 NE2 GLN A 61 9.516 0.261 -2.765 1.00 4.28 N ATOM 0 H GLN A 61 7.551 4.180 -1.295 1.00 1.21 H new ATOM 0 HA GLN A 61 7.699 1.283 -2.192 1.00 1.11 H new ATOM 0 HB2 GLN A 61 9.769 2.479 -1.126 1.00 1.13 H new ATOM 0 HB3 GLN A 61 8.817 2.512 0.344 1.00 1.13 H new ATOM 0 HG2 GLN A 61 10.231 0.507 0.320 1.00 1.78 H new ATOM 0 HG3 GLN A 61 8.542 0.043 0.245 1.00 1.78 H new ATOM 0 HE21 GLN A 61 9.234 1.238 -2.849 1.00 4.28 H new ATOM 0 HE22 GLN A 61 9.714 -0.287 -3.602 1.00 4.28 H new ATOM 968 N ILE A 62 6.107 0.637 -0.228 1.00 0.78 N ATOM 969 CA ILE A 62 4.870 0.401 0.575 1.00 0.69 C ATOM 970 C ILE A 62 5.149 -0.267 1.913 1.00 0.70 C ATOM 971 O ILE A 62 5.976 -1.166 2.028 1.00 0.72 O ATOM 972 CB ILE A 62 3.920 -0.498 -0.243 1.00 0.70 C ATOM 973 CG1 ILE A 62 3.428 0.320 -1.442 1.00 0.98 C ATOM 974 CG2 ILE A 62 2.719 -0.963 0.612 1.00 0.63 C ATOM 975 CD1 ILE A 62 2.389 -0.472 -2.228 1.00 1.54 C ATOM 0 H ILE A 62 6.652 -0.196 -0.451 1.00 0.78 H new ATOM 0 HA ILE A 62 4.425 1.373 0.787 1.00 0.69 H new ATOM 0 HB ILE A 62 4.449 -1.392 -0.573 1.00 0.70 H new ATOM 0 HG12 ILE A 62 2.996 1.260 -1.098 1.00 0.98 H new ATOM 0 HG13 ILE A 62 4.268 0.573 -2.088 1.00 0.98 H new ATOM 0 HG21 ILE A 62 2.066 -1.595 0.010 1.00 0.63 H new ATOM 0 HG22 ILE A 62 3.081 -1.529 1.470 1.00 0.63 H new ATOM 0 HG23 ILE A 62 2.162 -0.093 0.960 1.00 0.63 H new ATOM 0 HD11 ILE A 62 2.047 0.119 -3.077 1.00 1.54 H new ATOM 0 HD12 ILE A 62 2.834 -1.400 -2.588 1.00 1.54 H new ATOM 0 HD13 ILE A 62 1.542 -0.703 -1.582 1.00 1.54 H new ATOM 987 N PHE A 63 4.340 0.138 2.854 1.00 0.69 N ATOM 988 CA PHE A 63 4.409 -0.401 4.232 1.00 0.73 C ATOM 989 C PHE A 63 3.003 -0.875 4.592 1.00 0.71 C ATOM 990 O PHE A 63 2.033 -0.333 4.079 1.00 0.71 O ATOM 991 CB PHE A 63 4.851 0.700 5.211 1.00 0.77 C ATOM 992 CG PHE A 63 6.336 1.033 4.992 1.00 0.80 C ATOM 993 CD1 PHE A 63 6.747 1.755 3.883 1.00 0.83 C ATOM 994 CD2 PHE A 63 7.289 0.610 5.905 1.00 0.94 C ATOM 995 CE1 PHE A 63 8.083 2.050 3.692 1.00 0.94 C ATOM 996 CE2 PHE A 63 8.626 0.905 5.713 1.00 1.05 C ATOM 997 CZ PHE A 63 9.024 1.626 4.608 1.00 1.04 C ATOM 0 H PHE A 63 3.615 0.841 2.715 1.00 0.69 H new ATOM 0 HA PHE A 63 5.130 -1.216 4.294 1.00 0.73 H new ATOM 0 HB2 PHE A 63 4.244 1.593 5.065 1.00 0.77 H new ATOM 0 HB3 PHE A 63 4.691 0.371 6.238 1.00 0.77 H new ATOM 0 HD1 PHE A 63 6.016 2.090 3.162 1.00 0.83 H new ATOM 0 HD2 PHE A 63 6.985 0.045 6.774 1.00 0.94 H new ATOM 0 HE1 PHE A 63 8.392 2.614 2.824 1.00 0.94 H new ATOM 0 HE2 PHE A 63 9.360 0.570 6.431 1.00 1.05 H new ATOM 0 HZ PHE A 63 10.068 1.858 4.460 1.00 1.04 H new ATOM 1007 N VAL A 64 2.920 -1.837 5.465 1.00 0.73 N ATOM 1008 CA VAL A 64 1.593 -2.377 5.892 1.00 0.75 C ATOM 1009 C VAL A 64 1.543 -2.282 7.407 1.00 0.80 C ATOM 1010 O VAL A 64 2.430 -2.801 8.053 1.00 1.12 O ATOM 1011 CB VAL A 64 1.490 -3.849 5.457 1.00 0.84 C ATOM 1012 CG1 VAL A 64 0.246 -4.509 6.073 1.00 0.87 C ATOM 1013 CG2 VAL A 64 1.374 -3.913 3.935 1.00 0.87 C ATOM 0 H VAL A 64 3.724 -2.281 5.909 1.00 0.73 H new ATOM 0 HA VAL A 64 0.770 -1.820 5.444 1.00 0.75 H new ATOM 0 HB VAL A 64 2.381 -4.377 5.797 1.00 0.84 H new ATOM 0 HG11 VAL A 64 0.190 -5.550 5.754 1.00 0.87 H new ATOM 0 HG12 VAL A 64 0.312 -4.466 7.160 1.00 0.87 H new ATOM 0 HG13 VAL A 64 -0.648 -3.980 5.743 1.00 0.87 H new ATOM 0 HG21 VAL A 64 1.301 -4.954 3.619 1.00 0.87 H new ATOM 0 HG22 VAL A 64 0.483 -3.373 3.615 1.00 0.87 H new ATOM 0 HG23 VAL A 64 2.256 -3.458 3.483 1.00 0.87 H new ATOM 1023 N ASP A 65 0.522 -1.657 7.934 1.00 0.65 N ATOM 1024 CA ASP A 65 0.414 -1.510 9.418 1.00 0.75 C ATOM 1025 C ASP A 65 1.705 -0.881 9.961 1.00 0.87 C ATOM 1026 O ASP A 65 1.784 0.316 10.166 1.00 1.02 O ATOM 1027 CB ASP A 65 0.144 -2.894 10.062 1.00 1.10 C ATOM 1028 CG ASP A 65 -1.307 -3.366 9.806 1.00 1.49 C ATOM 1029 OD1 ASP A 65 -1.982 -2.753 8.979 1.00 2.26 O ATOM 1030 OD2 ASP A 65 -1.667 -4.328 10.463 1.00 2.51 O ATOM 0 H ASP A 65 -0.242 -1.242 7.401 1.00 0.65 H new ATOM 0 HA ASP A 65 -0.419 -0.854 9.670 1.00 0.75 H new ATOM 0 HB2 ASP A 65 0.843 -3.627 9.658 1.00 1.10 H new ATOM 0 HB3 ASP A 65 0.326 -2.839 11.135 1.00 1.10 H new ATOM 1035 N GLN A 66 2.686 -1.701 10.180 1.00 1.08 N ATOM 1036 CA GLN A 66 3.995 -1.188 10.686 1.00 1.45 C ATOM 1037 C GLN A 66 5.201 -1.871 10.022 1.00 1.55 C ATOM 1038 O GLN A 66 6.320 -1.690 10.466 1.00 1.85 O ATOM 1039 CB GLN A 66 4.073 -1.376 12.212 1.00 1.88 C ATOM 1040 CG GLN A 66 3.679 -0.060 12.902 1.00 2.95 C ATOM 1041 CD GLN A 66 4.711 1.037 12.591 1.00 4.67 C ATOM 1042 OE1 GLN A 66 4.558 2.168 12.987 1.00 5.71 O ATOM 1043 NE2 GLN A 66 5.773 0.760 11.889 1.00 5.79 N ATOM 0 H GLN A 66 2.644 -2.709 10.032 1.00 1.08 H new ATOM 0 HA GLN A 66 4.042 -0.130 10.429 1.00 1.45 H new ATOM 0 HB2 GLN A 66 3.407 -2.179 12.526 1.00 1.88 H new ATOM 0 HB3 GLN A 66 5.082 -1.666 12.504 1.00 1.88 H new ATOM 0 HG2 GLN A 66 2.692 0.254 12.564 1.00 2.95 H new ATOM 0 HG3 GLN A 66 3.614 -0.212 13.979 1.00 2.95 H new ATOM 0 HE21 GLN A 66 5.923 -0.188 11.544 1.00 5.79 H new ATOM 0 HE22 GLN A 66 6.454 1.491 11.684 1.00 5.79 H new ATOM 1052 N GLN A 67 4.974 -2.625 8.990 1.00 1.47 N ATOM 1053 CA GLN A 67 6.093 -3.314 8.302 1.00 1.64 C ATOM 1054 C GLN A 67 6.218 -2.848 6.857 1.00 1.34 C ATOM 1055 O GLN A 67 5.448 -2.029 6.408 1.00 1.29 O ATOM 1056 CB GLN A 67 5.816 -4.818 8.346 1.00 1.83 C ATOM 1057 CG GLN A 67 6.388 -5.412 9.641 1.00 2.88 C ATOM 1058 CD GLN A 67 7.899 -5.149 9.703 1.00 5.11 C ATOM 1059 OE1 GLN A 67 8.686 -5.836 9.094 1.00 5.78 O ATOM 1060 NE2 GLN A 67 8.348 -4.135 10.385 1.00 6.71 N ATOM 0 H GLN A 67 4.052 -2.795 8.589 1.00 1.47 H new ATOM 0 HA GLN A 67 7.032 -3.080 8.804 1.00 1.64 H new ATOM 0 HB2 GLN A 67 4.743 -5.002 8.293 1.00 1.83 H new ATOM 0 HB3 GLN A 67 6.266 -5.306 7.481 1.00 1.83 H new ATOM 0 HG2 GLN A 67 5.895 -4.968 10.506 1.00 2.88 H new ATOM 0 HG3 GLN A 67 6.193 -6.484 9.679 1.00 2.88 H new ATOM 0 HE21 GLN A 67 7.700 -3.543 10.905 1.00 6.71 H new ATOM 0 HE22 GLN A 67 9.348 -3.932 10.399 1.00 6.71 H new ATOM 1069 N HIS A 68 7.180 -3.399 6.168 1.00 1.23 N ATOM 1070 CA HIS A 68 7.418 -3.028 4.742 1.00 1.06 C ATOM 1071 C HIS A 68 7.210 -4.252 3.857 1.00 0.85 C ATOM 1072 O HIS A 68 7.585 -5.345 4.237 1.00 0.92 O ATOM 1073 CB HIS A 68 8.851 -2.539 4.610 1.00 1.31 C ATOM 1074 CG HIS A 68 9.270 -2.341 3.166 1.00 1.26 C ATOM 1075 ND1 HIS A 68 9.819 -3.301 2.480 1.00 1.57 N ATOM 1076 CD2 HIS A 68 9.232 -1.251 2.356 1.00 1.39 C ATOM 1077 CE1 HIS A 68 10.140 -2.841 1.300 1.00 1.56 C ATOM 1078 NE2 HIS A 68 9.776 -1.593 1.232 1.00 1.30 N ATOM 0 H HIS A 68 7.821 -4.101 6.538 1.00 1.23 H new ATOM 0 HA HIS A 68 6.724 -2.246 4.433 1.00 1.06 H new ATOM 0 HB2 HIS A 68 8.961 -1.598 5.148 1.00 1.31 H new ATOM 0 HB3 HIS A 68 9.521 -3.257 5.083 1.00 1.31 H new ATOM 0 HD1 HIS A 68 9.973 -4.254 2.809 1.00 1.57 H new ATOM 0 HD2 HIS A 68 8.825 -0.282 2.603 1.00 1.39 H new ATOM 0 HE1 HIS A 68 10.625 -3.401 0.514 1.00 1.56 H new ATOM 1086 N ILE A 69 6.665 -4.039 2.687 1.00 0.72 N ATOM 1087 CA ILE A 69 6.413 -5.209 1.784 1.00 0.61 C ATOM 1088 C ILE A 69 7.249 -5.113 0.514 1.00 0.78 C ATOM 1089 O ILE A 69 7.755 -6.107 0.034 1.00 0.95 O ATOM 1090 CB ILE A 69 4.921 -5.265 1.400 1.00 0.58 C ATOM 1091 CG1 ILE A 69 4.019 -5.129 2.645 1.00 0.66 C ATOM 1092 CG2 ILE A 69 4.639 -6.600 0.695 1.00 0.83 C ATOM 1093 CD1 ILE A 69 4.274 -6.253 3.664 1.00 0.83 C ATOM 0 H ILE A 69 6.388 -3.128 2.321 1.00 0.72 H new ATOM 0 HA ILE A 69 6.694 -6.114 2.323 1.00 0.61 H new ATOM 0 HB ILE A 69 4.698 -4.432 0.733 1.00 0.58 H new ATOM 0 HG12 ILE A 69 4.196 -4.163 3.118 1.00 0.66 H new ATOM 0 HG13 ILE A 69 2.973 -5.147 2.339 1.00 0.66 H new ATOM 0 HG21 ILE A 69 3.586 -6.650 0.419 1.00 0.83 H new ATOM 0 HG22 ILE A 69 5.253 -6.675 -0.202 1.00 0.83 H new ATOM 0 HG23 ILE A 69 4.877 -7.424 1.367 1.00 0.83 H new ATOM 0 HD11 ILE A 69 3.619 -6.119 4.525 1.00 0.83 H new ATOM 0 HD12 ILE A 69 4.071 -7.218 3.200 1.00 0.83 H new ATOM 0 HD13 ILE A 69 5.313 -6.219 3.991 1.00 0.83 H new ATOM 1105 N GLY A 70 7.372 -3.929 -0.002 1.00 0.89 N ATOM 1106 CA GLY A 70 8.154 -3.735 -1.256 1.00 1.19 C ATOM 1107 C GLY A 70 7.563 -2.547 -1.994 1.00 1.15 C ATOM 1108 O GLY A 70 7.165 -1.592 -1.357 1.00 1.36 O ATOM 0 H GLY A 70 6.964 -3.080 0.389 1.00 0.89 H new ATOM 0 HA2 GLY A 70 9.205 -3.558 -1.027 1.00 1.19 H new ATOM 0 HA3 GLY A 70 8.109 -4.630 -1.876 1.00 1.19 H new ATOM 1112 N GLY A 71 7.488 -2.606 -3.294 1.00 1.32 N ATOM 1113 CA GLY A 71 6.915 -1.452 -4.049 1.00 1.50 C ATOM 1114 C GLY A 71 5.525 -1.798 -4.591 1.00 1.60 C ATOM 1115 O GLY A 71 4.545 -1.261 -4.122 1.00 2.89 O ATOM 0 H GLY A 71 7.795 -3.394 -3.864 1.00 1.32 H new ATOM 0 HA2 GLY A 71 6.850 -0.581 -3.398 1.00 1.50 H new ATOM 0 HA3 GLY A 71 7.577 -1.185 -4.873 1.00 1.50 H new ATOM 1119 N TYR A 72 5.467 -2.630 -5.597 1.00 0.96 N ATOM 1120 CA TYR A 72 4.131 -3.034 -6.163 1.00 0.94 C ATOM 1121 C TYR A 72 4.111 -4.538 -6.415 1.00 0.97 C ATOM 1122 O TYR A 72 3.198 -5.220 -6.005 1.00 1.43 O ATOM 1123 CB TYR A 72 3.843 -2.289 -7.477 1.00 1.08 C ATOM 1124 CG TYR A 72 2.535 -2.795 -8.130 1.00 1.13 C ATOM 1125 CD1 TYR A 72 1.423 -3.093 -7.363 1.00 1.22 C ATOM 1126 CD2 TYR A 72 2.432 -2.902 -9.506 1.00 1.40 C ATOM 1127 CE1 TYR A 72 0.234 -3.479 -7.959 1.00 1.28 C ATOM 1128 CE2 TYR A 72 1.247 -3.286 -10.101 1.00 1.54 C ATOM 1129 CZ TYR A 72 0.137 -3.572 -9.333 1.00 1.35 C ATOM 1130 OH TYR A 72 -1.067 -3.901 -9.937 1.00 1.53 O ATOM 0 H TYR A 72 6.277 -3.049 -6.054 1.00 0.96 H new ATOM 0 HA TYR A 72 3.359 -2.772 -5.439 1.00 0.94 H new ATOM 0 HB2 TYR A 72 3.766 -1.219 -7.283 1.00 1.08 H new ATOM 0 HB3 TYR A 72 4.675 -2.428 -8.167 1.00 1.08 H new ATOM 0 HD1 TYR A 72 1.483 -3.024 -6.287 1.00 1.22 H new ATOM 0 HD2 TYR A 72 3.291 -2.682 -10.123 1.00 1.40 H new ATOM 0 HE1 TYR A 72 -0.624 -3.709 -7.344 1.00 1.28 H new ATOM 0 HE2 TYR A 72 1.188 -3.363 -11.177 1.00 1.54 H new ATOM 0 HH TYR A 72 -0.951 -3.920 -10.910 1.00 1.53 H new ATOM 1140 N THR A 73 5.115 -5.010 -7.094 1.00 0.85 N ATOM 1141 CA THR A 73 5.210 -6.468 -7.391 1.00 0.91 C ATOM 1142 C THR A 73 5.036 -7.247 -6.092 1.00 0.78 C ATOM 1143 O THR A 73 4.231 -8.158 -5.972 1.00 0.79 O ATOM 1144 CB THR A 73 6.606 -6.736 -7.978 1.00 1.10 C ATOM 1145 OG1 THR A 73 7.458 -5.739 -7.393 1.00 1.58 O ATOM 1146 CG2 THR A 73 6.643 -6.455 -9.482 1.00 1.21 C ATOM 0 H THR A 73 5.882 -4.446 -7.460 1.00 0.85 H new ATOM 0 HA THR A 73 4.440 -6.777 -8.098 1.00 0.91 H new ATOM 0 HB THR A 73 6.891 -7.771 -7.788 1.00 1.10 H new ATOM 0 HG1 THR A 73 8.372 -5.854 -7.726 1.00 1.58 H new ATOM 0 HG21 THR A 73 7.644 -6.654 -9.865 1.00 1.21 H new ATOM 0 HG22 THR A 73 5.925 -7.099 -9.990 1.00 1.21 H new ATOM 0 HG23 THR A 73 6.386 -5.411 -9.664 1.00 1.21 H new ATOM 1154 N ASP A 74 5.793 -6.787 -5.147 1.00 0.80 N ATOM 1155 CA ASP A 74 5.814 -7.380 -3.788 1.00 0.80 C ATOM 1156 C ASP A 74 4.434 -7.238 -3.164 1.00 0.69 C ATOM 1157 O ASP A 74 3.841 -8.206 -2.759 1.00 0.73 O ATOM 1158 CB ASP A 74 6.856 -6.612 -2.973 1.00 0.99 C ATOM 1159 CG ASP A 74 7.997 -6.228 -3.910 1.00 1.61 C ATOM 1160 OD1 ASP A 74 8.836 -7.071 -4.121 1.00 2.05 O ATOM 1161 OD2 ASP A 74 7.903 -5.134 -4.437 1.00 2.58 O ATOM 0 H ASP A 74 6.423 -5.993 -5.265 1.00 0.80 H new ATOM 0 HA ASP A 74 6.070 -8.439 -3.816 1.00 0.80 H new ATOM 0 HB2 ASP A 74 6.412 -5.721 -2.529 1.00 0.99 H new ATOM 0 HB3 ASP A 74 7.227 -7.226 -2.153 1.00 0.99 H new ATOM 1166 N PHE A 75 3.971 -6.022 -3.079 1.00 0.64 N ATOM 1167 CA PHE A 75 2.613 -5.787 -2.502 1.00 0.59 C ATOM 1168 C PHE A 75 1.605 -6.765 -3.118 1.00 0.57 C ATOM 1169 O PHE A 75 0.925 -7.462 -2.403 1.00 0.57 O ATOM 1170 CB PHE A 75 2.193 -4.337 -2.784 1.00 0.65 C ATOM 1171 CG PHE A 75 0.778 -4.051 -2.246 1.00 0.66 C ATOM 1172 CD1 PHE A 75 0.437 -4.346 -0.936 1.00 0.74 C ATOM 1173 CD2 PHE A 75 -0.175 -3.471 -3.065 1.00 0.81 C ATOM 1174 CE1 PHE A 75 -0.829 -4.069 -0.460 1.00 0.75 C ATOM 1175 CE2 PHE A 75 -1.438 -3.190 -2.589 1.00 0.92 C ATOM 1176 CZ PHE A 75 -1.767 -3.491 -1.286 1.00 0.80 C ATOM 0 H PHE A 75 4.468 -5.184 -3.381 1.00 0.64 H new ATOM 0 HA PHE A 75 2.637 -5.952 -1.425 1.00 0.59 H new ATOM 0 HB2 PHE A 75 2.905 -3.653 -2.322 1.00 0.65 H new ATOM 0 HB3 PHE A 75 2.221 -4.150 -3.857 1.00 0.65 H new ATOM 0 HD1 PHE A 75 1.168 -4.797 -0.281 1.00 0.74 H new ATOM 0 HD2 PHE A 75 0.074 -3.236 -4.089 1.00 0.81 H new ATOM 0 HE1 PHE A 75 -1.084 -4.306 0.562 1.00 0.75 H new ATOM 0 HE2 PHE A 75 -2.170 -2.733 -3.239 1.00 0.92 H new ATOM 0 HZ PHE A 75 -2.757 -3.274 -0.913 1.00 0.80 H new ATOM 1186 N ALA A 76 1.547 -6.827 -4.427 1.00 0.64 N ATOM 1187 CA ALA A 76 0.575 -7.768 -5.061 1.00 0.69 C ATOM 1188 C ALA A 76 0.843 -9.183 -4.550 1.00 0.64 C ATOM 1189 O ALA A 76 -0.058 -9.854 -4.086 1.00 0.72 O ATOM 1190 CB ALA A 76 0.713 -7.729 -6.587 1.00 0.84 C ATOM 0 H ALA A 76 2.118 -6.279 -5.071 1.00 0.64 H new ATOM 0 HA ALA A 76 -0.440 -7.468 -4.799 1.00 0.69 H new ATOM 0 HB1 ALA A 76 -0.002 -8.420 -7.035 1.00 0.84 H new ATOM 0 HB2 ALA A 76 0.514 -6.719 -6.945 1.00 0.84 H new ATOM 0 HB3 ALA A 76 1.725 -8.021 -6.868 1.00 0.84 H new ATOM 1196 N ALA A 77 2.075 -9.621 -4.661 1.00 0.65 N ATOM 1197 CA ALA A 77 2.405 -10.993 -4.160 1.00 0.76 C ATOM 1198 C ALA A 77 1.869 -11.168 -2.732 1.00 0.68 C ATOM 1199 O ALA A 77 1.133 -12.094 -2.466 1.00 0.84 O ATOM 1200 CB ALA A 77 3.923 -11.192 -4.174 1.00 0.90 C ATOM 0 H ALA A 77 2.852 -9.100 -5.068 1.00 0.65 H new ATOM 0 HA ALA A 77 1.939 -11.736 -4.808 1.00 0.76 H new ATOM 0 HB1 ALA A 77 4.162 -12.191 -3.809 1.00 0.90 H new ATOM 0 HB2 ALA A 77 4.295 -11.079 -5.192 1.00 0.90 H new ATOM 0 HB3 ALA A 77 4.393 -10.448 -3.531 1.00 0.90 H new ATOM 1206 N TRP A 78 2.230 -10.261 -1.856 1.00 0.53 N ATOM 1207 CA TRP A 78 1.750 -10.342 -0.427 1.00 0.51 C ATOM 1208 C TRP A 78 0.225 -10.439 -0.383 1.00 0.53 C ATOM 1209 O TRP A 78 -0.337 -11.290 0.288 1.00 0.62 O ATOM 1210 CB TRP A 78 2.176 -9.072 0.324 1.00 0.52 C ATOM 1211 CG TRP A 78 1.690 -8.930 1.779 1.00 0.56 C ATOM 1212 CD1 TRP A 78 2.317 -9.402 2.899 1.00 0.62 C ATOM 1213 CD2 TRP A 78 0.592 -8.253 2.271 1.00 0.56 C ATOM 1214 NE1 TRP A 78 1.670 -9.034 3.972 1.00 0.65 N ATOM 1215 CE2 TRP A 78 0.602 -8.322 3.658 1.00 0.60 C ATOM 1216 CE3 TRP A 78 -0.419 -7.593 1.593 1.00 0.62 C ATOM 1217 CZ2 TRP A 78 -0.388 -7.714 4.392 1.00 0.64 C ATOM 1218 CZ3 TRP A 78 -1.420 -6.994 2.349 1.00 0.68 C ATOM 1219 CH2 TRP A 78 -1.401 -7.051 3.735 1.00 0.66 C ATOM 0 H TRP A 78 2.835 -9.466 -2.062 1.00 0.53 H new ATOM 0 HA TRP A 78 2.186 -11.227 0.037 1.00 0.51 H new ATOM 0 HB2 TRP A 78 3.265 -9.026 0.324 1.00 0.52 H new ATOM 0 HB3 TRP A 78 1.820 -8.209 -0.239 1.00 0.52 H new ATOM 0 HD1 TRP A 78 3.220 -9.995 2.896 1.00 0.62 H new ATOM 0 HE1 TRP A 78 1.951 -9.265 4.925 1.00 0.65 H new ATOM 0 HE3 TRP A 78 -0.429 -7.545 0.514 1.00 0.62 H new ATOM 0 HZ2 TRP A 78 -0.372 -7.756 5.471 1.00 0.64 H new ATOM 0 HZ3 TRP A 78 -2.225 -6.476 1.849 1.00 0.68 H new ATOM 0 HH2 TRP A 78 -2.185 -6.572 4.302 1.00 0.66 H new ATOM 1230 N VAL A 79 -0.406 -9.527 -1.073 1.00 0.51 N ATOM 1231 CA VAL A 79 -1.897 -9.499 -1.119 1.00 0.59 C ATOM 1232 C VAL A 79 -2.475 -10.885 -1.426 1.00 0.67 C ATOM 1233 O VAL A 79 -3.382 -11.351 -0.761 1.00 0.74 O ATOM 1234 CB VAL A 79 -2.314 -8.482 -2.204 1.00 0.64 C ATOM 1235 CG1 VAL A 79 -3.792 -8.644 -2.581 1.00 0.75 C ATOM 1236 CG2 VAL A 79 -2.104 -7.066 -1.657 1.00 0.66 C ATOM 0 H VAL A 79 0.053 -8.793 -1.612 1.00 0.51 H new ATOM 0 HA VAL A 79 -2.290 -9.204 -0.146 1.00 0.59 H new ATOM 0 HB VAL A 79 -1.707 -8.657 -3.092 1.00 0.64 H new ATOM 0 HG11 VAL A 79 -4.054 -7.914 -3.347 1.00 0.75 H new ATOM 0 HG12 VAL A 79 -3.961 -9.650 -2.965 1.00 0.75 H new ATOM 0 HG13 VAL A 79 -4.412 -8.484 -1.699 1.00 0.75 H new ATOM 0 HG21 VAL A 79 -2.395 -6.337 -2.413 1.00 0.66 H new ATOM 0 HG22 VAL A 79 -2.714 -6.926 -0.765 1.00 0.66 H new ATOM 0 HG23 VAL A 79 -1.053 -6.926 -1.403 1.00 0.66 H new ATOM 1246 N LYS A 80 -1.954 -11.507 -2.447 1.00 0.79 N ATOM 1247 CA LYS A 80 -2.474 -12.855 -2.843 1.00 0.93 C ATOM 1248 C LYS A 80 -2.712 -13.828 -1.672 1.00 0.96 C ATOM 1249 O LYS A 80 -3.568 -14.678 -1.802 1.00 1.19 O ATOM 1250 CB LYS A 80 -1.506 -13.526 -3.840 1.00 1.19 C ATOM 1251 CG LYS A 80 -1.977 -14.970 -4.158 1.00 1.79 C ATOM 1252 CD LYS A 80 -3.400 -14.961 -4.761 1.00 1.71 C ATOM 1253 CE LYS A 80 -3.984 -16.382 -4.778 1.00 1.96 C ATOM 1254 NZ LYS A 80 -4.386 -16.807 -3.405 1.00 2.01 N ATOM 0 H LYS A 80 -1.194 -11.146 -3.024 1.00 0.79 H new ATOM 0 HA LYS A 80 -3.447 -12.657 -3.292 1.00 0.93 H new ATOM 0 HB2 LYS A 80 -1.456 -12.942 -4.759 1.00 1.19 H new ATOM 0 HB3 LYS A 80 -0.500 -13.548 -3.422 1.00 1.19 H new ATOM 0 HG2 LYS A 80 -1.284 -15.438 -4.857 1.00 1.79 H new ATOM 0 HG3 LYS A 80 -1.966 -15.570 -3.248 1.00 1.79 H new ATOM 0 HD2 LYS A 80 -4.045 -14.303 -4.178 1.00 1.71 H new ATOM 0 HD3 LYS A 80 -3.370 -14.561 -5.775 1.00 1.71 H new ATOM 0 HE2 LYS A 80 -4.848 -16.417 -5.442 1.00 1.96 H new ATOM 0 HE3 LYS A 80 -3.247 -17.078 -5.178 1.00 1.96 H new ATOM 0 HZ1 LYS A 80 -3.944 -17.721 -3.181 1.00 2.01 H new ATOM 0 HZ2 LYS A 80 -4.074 -16.093 -2.716 1.00 2.01 H new ATOM 0 HZ3 LYS A 80 -5.421 -16.903 -3.360 1.00 2.01 H new ATOM 1268 N GLU A 81 -1.954 -13.723 -0.601 1.00 1.02 N ATOM 1269 CA GLU A 81 -2.143 -14.688 0.540 1.00 1.27 C ATOM 1270 C GLU A 81 -2.695 -14.024 1.809 1.00 1.30 C ATOM 1271 O GLU A 81 -3.466 -14.616 2.541 1.00 2.01 O ATOM 1272 CB GLU A 81 -0.775 -15.316 0.871 1.00 1.52 C ATOM 1273 CG GLU A 81 0.085 -14.307 1.651 1.00 3.23 C ATOM 1274 CD GLU A 81 1.430 -14.910 2.055 1.00 4.15 C ATOM 1275 OE1 GLU A 81 1.428 -16.076 2.414 1.00 4.95 O ATOM 1276 OE2 GLU A 81 2.376 -14.137 2.036 1.00 4.71 O ATOM 0 H GLU A 81 -1.224 -13.024 -0.467 1.00 1.02 H new ATOM 0 HA GLU A 81 -2.873 -15.432 0.223 1.00 1.27 H new ATOM 0 HB2 GLU A 81 -0.913 -16.222 1.460 1.00 1.52 H new ATOM 0 HB3 GLU A 81 -0.266 -15.608 -0.048 1.00 1.52 H new ATOM 0 HG2 GLU A 81 0.252 -13.420 1.039 1.00 3.23 H new ATOM 0 HG3 GLU A 81 -0.452 -13.983 2.543 1.00 3.23 H new ATOM 1283 N ASN A 82 -2.289 -12.810 2.043 1.00 0.96 N ATOM 1284 CA ASN A 82 -2.758 -12.116 3.273 1.00 0.99 C ATOM 1285 C ASN A 82 -4.142 -11.528 3.031 1.00 1.00 C ATOM 1286 O ASN A 82 -4.893 -11.297 3.963 1.00 1.34 O ATOM 1287 CB ASN A 82 -1.757 -10.999 3.619 1.00 0.87 C ATOM 1288 CG ASN A 82 -0.434 -11.616 4.090 1.00 0.96 C ATOM 1289 OD1 ASN A 82 -0.233 -11.845 5.262 1.00 1.28 O ATOM 1290 ND2 ASN A 82 0.480 -11.921 3.218 1.00 0.88 N ATOM 0 H ASN A 82 -1.661 -12.273 1.445 1.00 0.96 H new ATOM 0 HA ASN A 82 -2.820 -12.820 4.103 1.00 0.99 H new ATOM 0 HB2 ASN A 82 -1.585 -10.369 2.746 1.00 0.87 H new ATOM 0 HB3 ASN A 82 -2.168 -10.358 4.399 1.00 0.87 H new ATOM 0 HD21 ASN A 82 1.354 -12.348 3.524 1.00 0.88 H new ATOM 0 HD22 ASN A 82 0.323 -11.733 2.228 1.00 0.88 H new ATOM 1297 N LEU A 83 -4.445 -11.290 1.781 1.00 0.82 N ATOM 1298 CA LEU A 83 -5.777 -10.708 1.412 1.00 1.01 C ATOM 1299 C LEU A 83 -6.590 -11.739 0.630 1.00 1.21 C ATOM 1300 O LEU A 83 -7.794 -11.814 0.798 1.00 1.67 O ATOM 1301 CB LEU A 83 -5.579 -9.474 0.518 1.00 1.09 C ATOM 1302 CG LEU A 83 -5.191 -8.217 1.323 1.00 1.07 C ATOM 1303 CD1 LEU A 83 -6.440 -7.638 1.990 1.00 1.75 C ATOM 1304 CD2 LEU A 83 -4.166 -8.541 2.414 1.00 1.67 C ATOM 0 H LEU A 83 -3.825 -11.474 0.992 1.00 0.82 H new ATOM 0 HA LEU A 83 -6.300 -10.428 2.326 1.00 1.01 H new ATOM 0 HB2 LEU A 83 -4.803 -9.684 -0.218 1.00 1.09 H new ATOM 0 HB3 LEU A 83 -6.498 -9.278 -0.034 1.00 1.09 H new ATOM 0 HG LEU A 83 -4.750 -7.500 0.630 1.00 1.07 H new ATOM 0 HD11 LEU A 83 -6.169 -6.749 2.560 1.00 1.75 H new ATOM 0 HD12 LEU A 83 -7.170 -7.371 1.226 1.00 1.75 H new ATOM 0 HD13 LEU A 83 -6.872 -8.381 2.660 1.00 1.75 H new ATOM 0 HD21 LEU A 83 -3.916 -7.631 2.960 1.00 1.67 H new ATOM 0 HD22 LEU A 83 -4.587 -9.274 3.102 1.00 1.67 H new ATOM 0 HD23 LEU A 83 -3.264 -8.948 1.957 1.00 1.67 H new ATOM 1316 N ASP A 84 -5.898 -12.425 -0.253 1.00 1.48 N ATOM 1317 CA ASP A 84 -6.508 -13.491 -1.117 1.00 1.70 C ATOM 1318 C ASP A 84 -7.967 -13.157 -1.491 1.00 2.51 C ATOM 1319 O ASP A 84 -8.846 -13.988 -1.401 1.00 2.66 O ATOM 1320 CB ASP A 84 -6.428 -14.838 -0.366 1.00 1.93 C ATOM 1321 CG ASP A 84 -6.055 -15.960 -1.337 1.00 2.86 C ATOM 1322 OD1 ASP A 84 -6.650 -16.009 -2.405 1.00 3.37 O ATOM 1323 OD2 ASP A 84 -5.166 -16.709 -0.983 1.00 3.92 O ATOM 0 H ASP A 84 -4.901 -12.284 -0.415 1.00 1.48 H new ATOM 0 HA ASP A 84 -5.951 -13.553 -2.052 1.00 1.70 H new ATOM 0 HB2 ASP A 84 -5.687 -14.775 0.431 1.00 1.93 H new ATOM 0 HB3 ASP A 84 -7.386 -15.058 0.105 1.00 1.93 H new ATOM 1328 N ALA A 85 -8.160 -11.944 -1.933 1.00 3.69 N ATOM 1329 CA ALA A 85 -9.513 -11.453 -2.337 1.00 5.10 C ATOM 1330 C ALA A 85 -9.422 -9.945 -2.525 1.00 6.21 C ATOM 1331 O ALA A 85 -10.245 -9.435 -3.248 1.00 6.91 O ATOM 1332 CB ALA A 85 -10.563 -11.738 -1.252 1.00 5.53 C ATOM 0 H ALA A 85 -7.417 -11.253 -2.034 1.00 3.69 H new ATOM 0 HA ALA A 85 -9.815 -11.964 -3.251 1.00 5.10 H new ATOM 0 HB1 ALA A 85 -11.534 -11.368 -1.580 1.00 5.53 H new ATOM 0 HB2 ALA A 85 -10.624 -12.812 -1.078 1.00 5.53 H new ATOM 0 HB3 ALA A 85 -10.276 -11.237 -0.328 1.00 5.53 H new TER 1338 ALA A 85