USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 609 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 57 SER OG : rot 148:sc= 1.83 USER MOD Set 1.2: A 70 THR OG1 : rot -46:sc= 0.994 USER MOD Set 2.1: A 4 HIS : no HE2:sc= -0.177 K(o=-0.18,f=-2.8!) USER MOD Set 2.2: A 27 SER OG : rot 140:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -179:sc= 1.23 (180deg=1.22) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.157 F(o=-1.8,f=-0.16) USER MOD Single : A 12 SER OG : rot 180:sc= -0.164 USER MOD Single : A 17 SER OG : rot 180:sc= -0.187 USER MOD Single : A 22 HIS : no HE2:sc= 0.61 K(o=0.61,f=-6!) USER MOD Single : A 29 GLN : amide:sc= -0.338 K(o=-0.34,f=-1.8) USER MOD Single : A 33 MET CE :methyl -153:sc= 0 (180deg=-0.281) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl -136:sc= -0.169 (180deg=-0.721) USER MOD Single : A 46 GLN :FLIP amide:sc= -0.218 F(o=-1.5!,f=-0.22) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 65 MET CE :methyl 143:sc= -2.46! (180deg=-5.42!) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 GLN :FLIP amide:sc= -0.194 F(o=-2.3,f=-0.19) USER MOD Single : A 76 GLN : amide:sc= 0.00768 X(o=0.0077,f=0) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ -168:sc= 0.545 (180deg=0.379) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.400 -7.772 -3.720 1.00 1.67 N ATOM 2 CA GLY A 1 12.050 -8.364 -3.896 1.00 1.24 C ATOM 3 C GLY A 1 11.257 -7.651 -4.971 1.00 0.92 C ATOM 4 O GLY A 1 11.333 -6.428 -5.080 1.00 1.00 O ATOM 0 H1 GLY A 1 13.917 -8.299 -2.987 1.00 1.67 H new ATOM 0 H2 GLY A 1 13.922 -7.825 -4.618 1.00 1.67 H new ATOM 0 H3 GLY A 1 13.308 -6.777 -3.431 1.00 1.67 H new ATOM 0 HA2 GLY A 1 12.147 -9.418 -4.155 1.00 1.24 H new ATOM 0 HA3 GLY A 1 11.507 -8.316 -2.952 1.00 1.24 H new ATOM 10 N PRO A 2 10.480 -8.389 -5.779 1.00 0.70 N ATOM 11 CA PRO A 2 9.706 -7.812 -6.878 1.00 0.54 C ATOM 12 C PRO A 2 8.477 -7.054 -6.386 1.00 0.42 C ATOM 13 O PRO A 2 8.243 -6.943 -5.179 1.00 0.41 O ATOM 14 CB PRO A 2 9.276 -9.031 -7.714 1.00 0.73 C ATOM 15 CG PRO A 2 9.971 -10.210 -7.112 1.00 0.95 C ATOM 16 CD PRO A 2 10.287 -9.839 -5.692 1.00 0.85 C ATOM 0 HA PRO A 2 10.293 -7.084 -7.438 1.00 0.54 H new ATOM 0 HB2 PRO A 2 8.194 -9.160 -7.687 1.00 0.73 H new ATOM 0 HB3 PRO A 2 9.556 -8.905 -8.760 1.00 0.73 H new ATOM 0 HG2 PRO A 2 9.336 -11.095 -7.150 1.00 0.95 H new ATOM 0 HG3 PRO A 2 10.881 -10.447 -7.663 1.00 0.95 H new ATOM 0 HD2 PRO A 2 9.475 -10.100 -5.014 1.00 0.85 H new ATOM 0 HD3 PRO A 2 11.181 -10.346 -5.329 1.00 0.85 H new ATOM 24 N GLU A 3 7.697 -6.534 -7.323 1.00 0.42 N ATOM 25 CA GLU A 3 6.479 -5.819 -6.988 1.00 0.34 C ATOM 26 C GLU A 3 5.368 -6.803 -6.634 1.00 0.32 C ATOM 27 O GLU A 3 5.200 -7.832 -7.291 1.00 0.45 O ATOM 28 CB GLU A 3 6.036 -4.929 -8.154 1.00 0.40 C ATOM 29 CG GLU A 3 4.736 -4.188 -7.884 1.00 0.46 C ATOM 30 CD GLU A 3 4.192 -3.476 -9.105 1.00 0.75 C ATOM 31 OE1 GLU A 3 3.768 -4.165 -10.057 1.00 1.02 O ATOM 32 OE2 GLU A 3 4.165 -2.231 -9.112 1.00 1.13 O ATOM 0 H GLU A 3 7.889 -6.595 -8.323 1.00 0.42 H new ATOM 0 HA GLU A 3 6.682 -5.186 -6.124 1.00 0.34 H new ATOM 0 HB2 GLU A 3 6.822 -4.204 -8.368 1.00 0.40 H new ATOM 0 HB3 GLU A 3 5.917 -5.543 -9.047 1.00 0.40 H new ATOM 0 HG2 GLU A 3 3.990 -4.895 -7.521 1.00 0.46 H new ATOM 0 HG3 GLU A 3 4.898 -3.460 -7.089 1.00 0.46 H new ATOM 39 N HIS A 4 4.633 -6.499 -5.576 1.00 0.26 N ATOM 40 CA HIS A 4 3.484 -7.297 -5.187 1.00 0.28 C ATOM 41 C HIS A 4 2.271 -6.386 -5.062 1.00 0.27 C ATOM 42 O HIS A 4 2.402 -5.240 -4.628 1.00 0.36 O ATOM 43 CB HIS A 4 3.730 -8.007 -3.850 1.00 0.33 C ATOM 44 CG HIS A 4 5.021 -8.776 -3.774 1.00 0.40 C ATOM 45 ND1 HIS A 4 5.146 -10.089 -4.172 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.248 -8.407 -3.325 1.00 0.46 C ATOM 47 CE1 HIS A 4 6.385 -10.494 -3.968 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.075 -9.495 -3.455 1.00 0.54 N ATOM 0 H HIS A 4 4.814 -5.700 -4.969 1.00 0.26 H new ATOM 0 HA HIS A 4 3.312 -8.058 -5.949 1.00 0.28 H new ATOM 0 HB2 HIS A 4 3.718 -7.264 -3.052 1.00 0.33 H new ATOM 0 HB3 HIS A 4 2.903 -8.692 -3.660 1.00 0.33 H new ATOM 0 HD1 HIS A 4 4.397 -10.660 -4.564 1.00 0.49 H new ATOM 0 HD2 HIS A 4 6.523 -7.437 -2.937 1.00 0.46 H new ATOM 0 HE1 HIS A 4 6.770 -11.480 -4.185 1.00 0.55 H new ATOM 57 N ARG A 5 1.103 -6.878 -5.448 1.00 0.30 N ATOM 58 CA ARG A 5 -0.122 -6.099 -5.309 1.00 0.33 C ATOM 59 C ARG A 5 -0.669 -6.243 -3.902 1.00 0.23 C ATOM 60 O ARG A 5 -0.752 -7.352 -3.371 1.00 0.32 O ATOM 61 CB ARG A 5 -1.192 -6.533 -6.311 1.00 0.49 C ATOM 62 CG ARG A 5 -0.836 -6.258 -7.765 1.00 0.85 C ATOM 63 CD ARG A 5 -0.489 -4.794 -8.004 1.00 0.80 C ATOM 64 NE ARG A 5 -1.595 -3.890 -7.691 1.00 1.37 N ATOM 65 CZ ARG A 5 -1.675 -2.630 -8.130 1.00 1.81 C ATOM 66 NH1 ARG A 5 -0.760 -2.152 -8.967 1.00 2.17 N ATOM 67 NH2 ARG A 5 -2.682 -1.860 -7.740 1.00 2.51 N ATOM 0 H ARG A 5 0.976 -7.804 -5.856 1.00 0.30 H new ATOM 0 HA ARG A 5 0.130 -5.058 -5.511 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -1.375 -7.601 -6.190 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -2.124 -6.021 -6.074 1.00 0.49 H new ATOM 0 HG2 ARG A 5 0.009 -6.882 -8.055 1.00 0.85 H new ATOM 0 HG3 ARG A 5 -1.674 -6.540 -8.402 1.00 0.85 H new ATOM 0 HD2 ARG A 5 0.376 -4.527 -7.396 1.00 0.80 H new ATOM 0 HD3 ARG A 5 -0.200 -4.660 -9.046 1.00 0.80 H new ATOM 0 HE ARG A 5 -2.350 -4.242 -7.103 1.00 1.37 H new ATOM 0 HH11 ARG A 5 0.008 -2.747 -9.277 1.00 2.17 H new ATOM 0 HH12 ARG A 5 -0.826 -1.190 -9.299 1.00 2.17 H new ATOM 0 HH21 ARG A 5 -3.392 -2.230 -7.107 1.00 2.51 H new ATOM 0 HH22 ARG A 5 -2.747 -0.898 -8.073 1.00 2.51 H new ATOM 81 N ALA A 6 -1.045 -5.128 -3.305 1.00 0.18 N ATOM 82 CA ALA A 6 -1.559 -5.135 -1.956 1.00 0.24 C ATOM 83 C ALA A 6 -2.759 -4.218 -1.838 1.00 0.21 C ATOM 84 O ALA A 6 -2.811 -3.157 -2.454 1.00 0.23 O ATOM 85 CB ALA A 6 -0.473 -4.712 -0.983 1.00 0.41 C ATOM 0 H ALA A 6 -1.002 -4.205 -3.738 1.00 0.18 H new ATOM 0 HA ALA A 6 -1.877 -6.148 -1.710 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -0.870 -4.720 0.032 1.00 0.41 H new ATOM 0 HB2 ALA A 6 0.366 -5.405 -1.050 1.00 0.41 H new ATOM 0 HB3 ALA A 6 -0.133 -3.706 -1.231 1.00 0.41 H new ATOM 91 N VAL A 7 -3.739 -4.650 -1.073 1.00 0.19 N ATOM 92 CA VAL A 7 -4.885 -3.816 -0.762 1.00 0.16 C ATOM 93 C VAL A 7 -4.973 -3.595 0.743 1.00 0.16 C ATOM 94 O VAL A 7 -4.545 -4.442 1.533 1.00 0.20 O ATOM 95 CB VAL A 7 -6.206 -4.426 -1.278 1.00 0.19 C ATOM 96 CG1 VAL A 7 -6.194 -4.521 -2.795 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.458 -5.793 -0.659 1.00 0.24 C ATOM 0 H VAL A 7 -3.766 -5.579 -0.652 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.742 -2.862 -1.270 1.00 0.16 H new ATOM 0 HB VAL A 7 -7.020 -3.766 -0.978 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -7.133 -4.953 -3.140 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -6.075 -3.525 -3.221 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.365 -5.153 -3.113 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.395 -6.198 -1.041 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.640 -6.466 -0.917 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.520 -5.696 0.425 1.00 0.24 H new ATOM 107 N GLY A 8 -5.499 -2.447 1.136 1.00 0.19 N ATOM 108 CA GLY A 8 -5.641 -2.147 2.541 1.00 0.23 C ATOM 109 C GLY A 8 -6.281 -0.800 2.777 1.00 0.20 C ATOM 110 O GLY A 8 -6.928 -0.244 1.884 1.00 0.28 O ATOM 0 H GLY A 8 -5.830 -1.717 0.505 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -6.243 -2.921 3.017 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.660 -2.169 3.016 1.00 0.23 H new ATOM 114 N ARG A 9 -6.087 -0.270 3.972 1.00 0.19 N ATOM 115 CA ARG A 9 -6.685 0.993 4.362 1.00 0.19 C ATOM 116 C ARG A 9 -5.617 1.926 4.906 1.00 0.19 C ATOM 117 O ARG A 9 -4.795 1.532 5.734 1.00 0.24 O ATOM 118 CB ARG A 9 -7.776 0.758 5.410 1.00 0.25 C ATOM 119 CG ARG A 9 -8.547 2.012 5.787 1.00 0.49 C ATOM 120 CD ARG A 9 -9.731 1.689 6.681 1.00 0.63 C ATOM 121 NE ARG A 9 -10.605 0.677 6.085 1.00 1.52 N ATOM 122 CZ ARG A 9 -11.781 0.941 5.517 1.00 2.08 C ATOM 123 NH1 ARG A 9 -12.206 2.194 5.398 1.00 2.10 N ATOM 124 NH2 ARG A 9 -12.524 -0.052 5.046 1.00 3.19 N ATOM 0 H ARG A 9 -5.513 -0.702 4.696 1.00 0.19 H new ATOM 0 HA ARG A 9 -7.140 1.456 3.487 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -8.476 0.013 5.031 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -7.320 0.340 6.307 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -7.883 2.709 6.298 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -8.897 2.511 4.883 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -9.371 1.334 7.647 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -10.303 2.598 6.868 1.00 0.63 H new ATOM 0 HE ARG A 9 -10.293 -0.294 6.106 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -11.631 2.963 5.743 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -13.108 2.387 4.962 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -12.195 -1.015 5.119 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -13.425 0.147 4.611 1.00 3.19 H new ATOM 138 N ILE A 10 -5.627 3.159 4.426 1.00 0.17 N ATOM 139 CA ILE A 10 -4.640 4.145 4.828 1.00 0.18 C ATOM 140 C ILE A 10 -4.762 4.430 6.312 1.00 0.19 C ATOM 141 O ILE A 10 -5.858 4.674 6.815 1.00 0.22 O ATOM 142 CB ILE A 10 -4.808 5.470 4.063 1.00 0.19 C ATOM 143 CG1 ILE A 10 -4.923 5.222 2.558 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.635 6.391 4.362 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.721 4.525 1.970 1.00 0.23 C ATOM 0 H ILE A 10 -6.313 3.501 3.753 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.660 3.728 4.597 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.730 5.948 4.395 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -5.812 4.622 2.363 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -5.064 6.176 2.050 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -3.759 7.327 3.818 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.597 6.596 5.432 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.707 5.911 4.051 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -3.871 4.381 0.900 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -2.832 5.133 2.133 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.591 3.556 2.451 1.00 0.23 H new ATOM 157 N GLN A 11 -3.642 4.401 7.004 1.00 0.21 N ATOM 158 CA GLN A 11 -3.629 4.658 8.427 1.00 0.26 C ATOM 159 C GLN A 11 -3.224 6.105 8.681 1.00 0.26 C ATOM 160 O GLN A 11 -3.802 6.783 9.528 1.00 0.32 O ATOM 161 CB GLN A 11 -2.667 3.694 9.121 1.00 0.34 C ATOM 162 CG GLN A 11 -2.894 3.569 10.616 1.00 0.62 C ATOM 163 CD GLN A 11 -4.236 2.942 10.954 1.00 0.60 C ATOM 164 OE1 GLN A 11 -4.696 2.026 10.114 1.00 1.13 O flip ATOM 165 NE2 GLN A 11 -4.844 3.266 11.974 1.00 0.52 N flip ATOM 0 H GLN A 11 -2.726 4.201 6.601 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.627 4.499 8.836 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -2.764 2.709 8.665 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -1.644 4.028 8.945 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -2.096 2.967 11.052 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -2.834 4.557 11.073 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -4.456 3.976 12.595 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -5.736 2.825 12.198 1.00 0.52 H new ATOM 174 N SER A 12 -2.229 6.569 7.934 1.00 0.24 N ATOM 175 CA SER A 12 -1.801 7.963 7.986 1.00 0.26 C ATOM 176 C SER A 12 -1.113 8.335 6.679 1.00 0.24 C ATOM 177 O SER A 12 -0.705 7.456 5.919 1.00 0.31 O ATOM 178 CB SER A 12 -0.841 8.202 9.146 1.00 0.33 C ATOM 179 OG SER A 12 -1.367 7.721 10.371 1.00 0.75 O ATOM 0 H SER A 12 -1.699 5.994 7.279 1.00 0.24 H new ATOM 0 HA SER A 12 -2.684 8.584 8.135 1.00 0.26 H new ATOM 0 HB2 SER A 12 0.109 7.709 8.939 1.00 0.33 H new ATOM 0 HB3 SER A 12 -0.634 9.269 9.233 1.00 0.33 H new ATOM 0 HG SER A 12 -0.725 7.890 11.092 1.00 0.75 H new ATOM 185 N ILE A 13 -0.969 9.628 6.427 1.00 0.28 N ATOM 186 CA ILE A 13 -0.364 10.102 5.192 1.00 0.30 C ATOM 187 C ILE A 13 0.937 10.844 5.460 1.00 0.36 C ATOM 188 O ILE A 13 1.156 11.386 6.545 1.00 0.44 O ATOM 189 CB ILE A 13 -1.340 11.007 4.393 1.00 0.41 C ATOM 190 CG1 ILE A 13 -2.453 10.167 3.793 1.00 0.47 C ATOM 191 CG2 ILE A 13 -0.639 11.783 3.281 1.00 0.49 C ATOM 192 CD1 ILE A 13 -1.953 8.993 2.983 1.00 0.77 C ATOM 0 H ILE A 13 -1.264 10.369 7.063 1.00 0.28 H new ATOM 0 HA ILE A 13 -0.140 9.222 4.589 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.750 11.732 5.096 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -3.092 9.799 4.595 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -3.072 10.800 3.157 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -1.366 12.400 2.753 1.00 0.49 H new ATOM 0 HG22 ILE A 13 0.132 12.421 3.713 1.00 0.49 H new ATOM 0 HG23 ILE A 13 -0.182 11.083 2.582 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -2.802 8.438 2.585 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -1.338 9.355 2.159 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -1.358 8.339 3.620 1.00 0.77 H new ATOM 204 N GLY A 14 1.797 10.832 4.460 1.00 0.44 N ATOM 205 CA GLY A 14 3.039 11.553 4.514 1.00 0.60 C ATOM 206 C GLY A 14 3.439 12.003 3.136 1.00 0.77 C ATOM 207 O GLY A 14 2.971 11.452 2.141 1.00 1.06 O ATOM 0 H GLY A 14 1.648 10.320 3.590 1.00 0.44 H new ATOM 0 HA2 GLY A 14 2.938 12.417 5.171 1.00 0.60 H new ATOM 0 HA3 GLY A 14 3.818 10.919 4.938 1.00 0.60 H new ATOM 211 N GLU A 15 4.297 12.997 3.068 1.00 0.88 N ATOM 212 CA GLU A 15 4.694 13.582 1.803 1.00 1.05 C ATOM 213 C GLU A 15 5.614 12.639 1.037 1.00 0.84 C ATOM 214 O GLU A 15 5.620 12.621 -0.194 1.00 1.00 O ATOM 215 CB GLU A 15 5.391 14.930 2.030 1.00 1.34 C ATOM 216 CG GLU A 15 5.404 15.416 3.477 1.00 1.90 C ATOM 217 CD GLU A 15 6.362 14.629 4.353 1.00 2.12 C ATOM 218 OE1 GLU A 15 7.572 14.928 4.329 1.00 2.51 O ATOM 219 OE2 GLU A 15 5.906 13.717 5.073 1.00 2.50 O ATOM 0 H GLU A 15 4.738 13.422 3.883 1.00 0.88 H new ATOM 0 HA GLU A 15 3.795 13.747 1.209 1.00 1.05 H new ATOM 0 HB2 GLU A 15 6.420 14.853 1.680 1.00 1.34 H new ATOM 0 HB3 GLU A 15 4.900 15.684 1.414 1.00 1.34 H new ATOM 0 HG2 GLU A 15 5.681 16.470 3.499 1.00 1.90 H new ATOM 0 HG3 GLU A 15 4.398 15.342 3.889 1.00 1.90 H new ATOM 226 N ARG A 16 6.393 11.859 1.773 1.00 0.60 N ATOM 227 CA ARG A 16 7.326 10.915 1.164 1.00 0.53 C ATOM 228 C ARG A 16 7.202 9.518 1.769 1.00 0.38 C ATOM 229 O ARG A 16 7.865 8.584 1.320 1.00 0.41 O ATOM 230 CB ARG A 16 8.767 11.429 1.275 1.00 0.67 C ATOM 231 CG ARG A 16 9.023 12.313 2.486 1.00 0.91 C ATOM 232 CD ARG A 16 8.919 11.545 3.792 1.00 1.39 C ATOM 233 NE ARG A 16 8.690 12.434 4.928 1.00 2.20 N ATOM 234 CZ ARG A 16 8.875 12.084 6.197 1.00 2.95 C ATOM 235 NH1 ARG A 16 9.350 10.881 6.496 1.00 3.02 N ATOM 236 NH2 ARG A 16 8.583 12.942 7.166 1.00 3.93 N ATOM 0 H ARG A 16 6.399 11.859 2.793 1.00 0.60 H new ATOM 0 HA ARG A 16 7.065 10.835 0.109 1.00 0.53 H new ATOM 0 HB2 ARG A 16 9.443 10.575 1.313 1.00 0.67 H new ATOM 0 HB3 ARG A 16 9.011 11.989 0.372 1.00 0.67 H new ATOM 0 HG2 ARG A 16 10.015 12.757 2.406 1.00 0.91 H new ATOM 0 HG3 ARG A 16 8.306 13.134 2.492 1.00 0.91 H new ATOM 0 HD2 ARG A 16 8.105 10.823 3.725 1.00 1.39 H new ATOM 0 HD3 ARG A 16 9.835 10.977 3.954 1.00 1.39 H new ATOM 0 HE ARG A 16 8.368 13.383 4.736 1.00 2.20 H new ATOM 0 HH11 ARG A 16 9.574 10.222 5.751 1.00 3.02 H new ATOM 0 HH12 ARG A 16 9.491 10.616 7.471 1.00 3.02 H new ATOM 0 HH21 ARG A 16 8.218 13.866 6.936 1.00 3.93 H new ATOM 0 HH22 ARG A 16 8.723 12.677 8.141 1.00 3.93 H new ATOM 250 N SER A 17 6.375 9.380 2.793 1.00 0.33 N ATOM 251 CA SER A 17 6.118 8.082 3.394 1.00 0.37 C ATOM 252 C SER A 17 4.807 8.104 4.150 1.00 0.39 C ATOM 253 O SER A 17 4.506 9.066 4.853 1.00 0.54 O ATOM 254 CB SER A 17 7.264 7.661 4.308 1.00 0.47 C ATOM 255 OG SER A 17 7.805 8.777 4.999 1.00 0.94 O ATOM 0 H SER A 17 5.869 10.153 3.226 1.00 0.33 H new ATOM 0 HA SER A 17 6.046 7.345 2.594 1.00 0.37 H new ATOM 0 HB2 SER A 17 6.908 6.923 5.026 1.00 0.47 H new ATOM 0 HB3 SER A 17 8.045 7.181 3.719 1.00 0.47 H new ATOM 0 HG SER A 17 8.537 8.479 5.579 1.00 0.94 H new ATOM 261 N LEU A 18 4.034 7.048 4.012 1.00 0.35 N ATOM 262 CA LEU A 18 2.722 6.994 4.637 1.00 0.35 C ATOM 263 C LEU A 18 2.408 5.603 5.158 1.00 0.26 C ATOM 264 O LEU A 18 2.852 4.600 4.605 1.00 0.30 O ATOM 265 CB LEU A 18 1.641 7.484 3.665 1.00 0.46 C ATOM 266 CG LEU A 18 1.885 7.188 2.183 1.00 0.45 C ATOM 267 CD1 LEU A 18 1.629 5.724 1.856 1.00 1.03 C ATOM 268 CD2 LEU A 18 1.020 8.096 1.325 1.00 0.78 C ATOM 0 H LEU A 18 4.286 6.217 3.476 1.00 0.35 H new ATOM 0 HA LEU A 18 2.733 7.663 5.498 1.00 0.35 H new ATOM 0 HB2 LEU A 18 0.691 7.034 3.953 1.00 0.46 H new ATOM 0 HB3 LEU A 18 1.533 8.562 3.787 1.00 0.46 H new ATOM 0 HG LEU A 18 2.934 7.388 1.963 1.00 0.45 H new ATOM 0 HD11 LEU A 18 1.812 5.551 0.796 1.00 1.03 H new ATOM 0 HD12 LEU A 18 2.297 5.097 2.447 1.00 1.03 H new ATOM 0 HD13 LEU A 18 0.594 5.474 2.091 1.00 1.03 H new ATOM 0 HD21 LEU A 18 1.199 7.880 0.272 1.00 0.78 H new ATOM 0 HD22 LEU A 18 -0.031 7.924 1.558 1.00 0.78 H new ATOM 0 HD23 LEU A 18 1.271 9.137 1.529 1.00 0.78 H new ATOM 280 N ILE A 19 1.641 5.560 6.234 1.00 0.20 N ATOM 281 CA ILE A 19 1.343 4.312 6.915 1.00 0.19 C ATOM 282 C ILE A 19 0.028 3.731 6.412 1.00 0.17 C ATOM 283 O ILE A 19 -0.993 4.421 6.385 1.00 0.19 O ATOM 284 CB ILE A 19 1.255 4.520 8.441 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.484 5.279 8.949 1.00 0.28 C ATOM 286 CG2 ILE A 19 1.128 3.185 9.155 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.427 5.607 10.427 1.00 0.56 C ATOM 0 H ILE A 19 1.210 6.382 6.657 1.00 0.20 H new ATOM 0 HA ILE A 19 2.155 3.617 6.699 1.00 0.19 H new ATOM 0 HB ILE A 19 0.366 5.113 8.656 1.00 0.22 H new ATOM 0 HG12 ILE A 19 3.375 4.684 8.752 1.00 0.28 H new ATOM 0 HG13 ILE A 19 2.588 6.205 8.384 1.00 0.28 H new ATOM 0 HG21 ILE A 19 1.067 3.352 10.230 1.00 0.28 H new ATOM 0 HG22 ILE A 19 0.226 2.675 8.815 1.00 0.28 H new ATOM 0 HG23 ILE A 19 1.999 2.569 8.932 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.330 6.144 10.716 1.00 0.56 H new ATOM 0 HD12 ILE A 19 1.555 6.229 10.628 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.355 4.684 11.002 1.00 0.56 H new ATOM 299 N ILE A 20 0.055 2.467 6.021 1.00 0.15 N ATOM 300 CA ILE A 20 -1.124 1.804 5.489 1.00 0.15 C ATOM 301 C ILE A 20 -1.372 0.480 6.200 1.00 0.15 C ATOM 302 O ILE A 20 -0.492 -0.387 6.261 1.00 0.16 O ATOM 303 CB ILE A 20 -0.994 1.536 3.972 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.763 2.845 3.215 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.240 0.829 3.446 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.454 2.651 1.744 1.00 0.21 C ATOM 0 H ILE A 20 0.886 1.877 6.063 1.00 0.15 H new ATOM 0 HA ILE A 20 -1.964 2.477 5.659 1.00 0.15 H new ATOM 0 HB ILE A 20 -0.134 0.887 3.809 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.650 3.472 3.311 1.00 0.20 H new ATOM 0 HG13 ILE A 20 0.061 3.384 3.682 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -2.132 0.648 2.377 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.365 -0.122 3.964 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -3.115 1.455 3.621 1.00 0.20 H new ATOM 0 HD11 ILE A 20 -0.302 3.622 1.273 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.450 2.051 1.638 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.287 2.140 1.262 1.00 0.21 H new ATOM 318 N ALA A 21 -2.565 0.332 6.747 1.00 0.17 N ATOM 319 CA ALA A 21 -3.000 -0.942 7.287 1.00 0.18 C ATOM 320 C ALA A 21 -3.394 -1.865 6.144 1.00 0.17 C ATOM 321 O ALA A 21 -4.524 -1.830 5.661 1.00 0.20 O ATOM 322 CB ALA A 21 -4.165 -0.759 8.244 1.00 0.22 C ATOM 0 H ALA A 21 -3.252 1.082 6.829 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.177 -1.386 7.847 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.471 -1.730 8.634 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -3.860 -0.116 9.070 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -5.001 -0.300 7.716 1.00 0.22 H new ATOM 328 N HIS A 22 -2.443 -2.653 5.684 1.00 0.17 N ATOM 329 CA HIS A 22 -2.674 -3.540 4.559 1.00 0.19 C ATOM 330 C HIS A 22 -3.116 -4.907 5.048 1.00 0.21 C ATOM 331 O HIS A 22 -2.773 -5.316 6.158 1.00 0.21 O ATOM 332 CB HIS A 22 -1.411 -3.681 3.698 1.00 0.22 C ATOM 333 CG HIS A 22 -0.216 -4.210 4.442 1.00 0.21 C ATOM 334 ND1 HIS A 22 -0.036 -5.546 4.734 1.00 0.24 N ATOM 335 CD2 HIS A 22 0.864 -3.572 4.951 1.00 0.24 C ATOM 336 CE1 HIS A 22 1.096 -5.706 5.388 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.664 -4.524 5.535 1.00 0.27 N ATOM 0 H HIS A 22 -1.501 -2.698 6.072 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.463 -3.104 3.946 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.627 -4.345 2.861 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -1.161 -2.707 3.276 1.00 0.22 H new ATOM 0 HD1 HIS A 22 -0.681 -6.295 4.482 1.00 0.24 H new ATOM 0 HD2 HIS A 22 1.060 -2.511 4.906 1.00 0.24 H new ATOM 0 HE1 HIS A 22 1.492 -6.646 5.744 1.00 0.27 H new ATOM 346 N GLU A 23 -3.860 -5.609 4.212 1.00 0.26 N ATOM 347 CA GLU A 23 -4.243 -6.978 4.508 1.00 0.31 C ATOM 348 C GLU A 23 -3.037 -7.904 4.373 1.00 0.33 C ATOM 349 O GLU A 23 -1.895 -7.441 4.297 1.00 0.32 O ATOM 350 CB GLU A 23 -5.370 -7.427 3.581 1.00 0.42 C ATOM 351 CG GLU A 23 -6.668 -6.669 3.797 1.00 1.27 C ATOM 352 CD GLU A 23 -7.837 -7.300 3.069 1.00 2.11 C ATOM 353 OE1 GLU A 23 -8.193 -8.450 3.407 1.00 2.23 O ATOM 354 OE2 GLU A 23 -8.402 -6.657 2.163 1.00 3.05 O ATOM 0 H GLU A 23 -4.211 -5.254 3.323 1.00 0.26 H new ATOM 0 HA GLU A 23 -4.604 -7.026 5.535 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -5.052 -7.300 2.546 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -5.551 -8.492 3.730 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -6.888 -6.628 4.864 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -6.545 -5.641 3.457 1.00 1.27 H new ATOM 361 N ALA A 24 -3.289 -9.204 4.332 1.00 0.41 N ATOM 362 CA ALA A 24 -2.209 -10.189 4.350 1.00 0.49 C ATOM 363 C ALA A 24 -1.357 -10.124 3.087 1.00 0.67 C ATOM 364 O ALA A 24 -0.188 -10.479 3.102 1.00 1.50 O ATOM 365 CB ALA A 24 -2.762 -11.594 4.549 1.00 0.56 C ATOM 0 H ALA A 24 -4.226 -9.604 4.286 1.00 0.41 H new ATOM 0 HA ALA A 24 -1.564 -9.944 5.194 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -1.940 -12.310 4.559 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -3.298 -11.643 5.497 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -3.444 -11.835 3.734 1.00 0.56 H new ATOM 371 N ILE A 25 -1.944 -9.649 1.999 1.00 0.48 N ATOM 372 CA ILE A 25 -1.237 -9.553 0.722 1.00 0.48 C ATOM 373 C ILE A 25 -0.824 -10.939 0.225 1.00 0.58 C ATOM 374 O ILE A 25 0.311 -11.379 0.442 1.00 0.63 O ATOM 375 CB ILE A 25 0.025 -8.661 0.818 1.00 0.41 C ATOM 376 CG1 ILE A 25 -0.311 -7.301 1.433 1.00 0.35 C ATOM 377 CG2 ILE A 25 0.649 -8.474 -0.561 1.00 0.47 C ATOM 378 CD1 ILE A 25 0.910 -6.448 1.702 1.00 0.58 C ATOM 0 H ILE A 25 -2.910 -9.322 1.971 1.00 0.48 H new ATOM 0 HA ILE A 25 -1.932 -9.096 0.018 1.00 0.48 H new ATOM 0 HB ILE A 25 0.744 -9.162 1.467 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -0.981 -6.763 0.763 1.00 0.35 H new ATOM 0 HG13 ILE A 25 -0.851 -7.456 2.367 1.00 0.35 H new ATOM 0 HG21 ILE A 25 1.535 -7.845 -0.477 1.00 0.47 H new ATOM 0 HG22 ILE A 25 0.931 -9.445 -0.968 1.00 0.47 H new ATOM 0 HG23 ILE A 25 -0.072 -7.998 -1.225 1.00 0.47 H new ATOM 0 HD11 ILE A 25 0.601 -5.498 2.138 1.00 0.58 H new ATOM 0 HD12 ILE A 25 1.571 -6.967 2.396 1.00 0.58 H new ATOM 0 HD13 ILE A 25 1.438 -6.264 0.767 1.00 0.58 H new ATOM 390 N PRO A 26 -1.738 -11.651 -0.447 1.00 0.66 N ATOM 391 CA PRO A 26 -1.468 -12.998 -0.963 1.00 0.77 C ATOM 392 C PRO A 26 -0.365 -12.999 -2.018 1.00 0.80 C ATOM 393 O PRO A 26 0.210 -14.039 -2.327 1.00 0.96 O ATOM 394 CB PRO A 26 -2.803 -13.429 -1.584 1.00 0.87 C ATOM 395 CG PRO A 26 -3.822 -12.506 -1.009 1.00 0.97 C ATOM 396 CD PRO A 26 -3.108 -11.213 -0.751 1.00 0.70 C ATOM 0 HA PRO A 26 -1.118 -13.669 -0.178 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -2.773 -13.354 -2.671 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -3.032 -14.467 -1.342 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -4.653 -12.362 -1.700 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -4.240 -12.911 -0.088 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -3.139 -10.554 -1.619 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -3.551 -10.665 0.081 1.00 0.70 H new ATOM 404 N SER A 27 -0.069 -11.820 -2.551 1.00 0.72 N ATOM 405 CA SER A 27 0.953 -11.670 -3.574 1.00 0.74 C ATOM 406 C SER A 27 2.350 -11.762 -2.963 1.00 0.73 C ATOM 407 O SER A 27 3.319 -12.063 -3.659 1.00 0.80 O ATOM 408 CB SER A 27 0.780 -10.322 -4.288 1.00 0.73 C ATOM 409 OG SER A 27 1.618 -10.217 -5.427 1.00 1.10 O ATOM 0 H SER A 27 -0.528 -10.948 -2.287 1.00 0.72 H new ATOM 0 HA SER A 27 0.841 -12.479 -4.296 1.00 0.74 H new ATOM 0 HB2 SER A 27 -0.260 -10.202 -4.590 1.00 0.73 H new ATOM 0 HB3 SER A 27 1.006 -9.512 -3.595 1.00 0.73 H new ATOM 0 HG SER A 27 1.128 -9.779 -6.154 1.00 1.10 H new ATOM 415 N ALA A 28 2.454 -11.503 -1.665 1.00 0.69 N ATOM 416 CA ALA A 28 3.755 -11.441 -1.015 1.00 0.74 C ATOM 417 C ALA A 28 3.869 -12.413 0.156 1.00 0.79 C ATOM 418 O ALA A 28 4.936 -12.531 0.762 1.00 0.89 O ATOM 419 CB ALA A 28 4.034 -10.021 -0.551 1.00 0.72 C ATOM 0 H ALA A 28 1.660 -11.334 -1.047 1.00 0.69 H new ATOM 0 HA ALA A 28 4.502 -11.740 -1.751 1.00 0.74 H new ATOM 0 HB1 ALA A 28 5.009 -9.982 -0.065 1.00 0.72 H new ATOM 0 HB2 ALA A 28 4.029 -9.350 -1.410 1.00 0.72 H new ATOM 0 HB3 ALA A 28 3.264 -9.711 0.156 1.00 0.72 H new ATOM 425 N GLN A 29 2.773 -13.109 0.466 1.00 0.77 N ATOM 426 CA GLN A 29 2.739 -14.059 1.584 1.00 0.82 C ATOM 427 C GLN A 29 3.042 -13.351 2.905 1.00 0.81 C ATOM 428 O GLN A 29 3.765 -13.869 3.764 1.00 0.96 O ATOM 429 CB GLN A 29 3.712 -15.225 1.358 1.00 0.99 C ATOM 430 CG GLN A 29 3.282 -16.185 0.256 1.00 1.21 C ATOM 431 CD GLN A 29 3.532 -15.650 -1.142 1.00 1.37 C ATOM 432 OE1 GLN A 29 4.489 -14.915 -1.381 1.00 2.21 O ATOM 433 NE2 GLN A 29 2.663 -16.002 -2.072 1.00 1.29 N ATOM 0 H GLN A 29 1.893 -13.033 -0.043 1.00 0.77 H new ATOM 0 HA GLN A 29 1.732 -14.472 1.637 1.00 0.82 H new ATOM 0 HB2 GLN A 29 4.695 -14.822 1.112 1.00 0.99 H new ATOM 0 HB3 GLN A 29 3.819 -15.781 2.289 1.00 0.99 H new ATOM 0 HG2 GLN A 29 3.816 -17.128 0.377 1.00 1.21 H new ATOM 0 HG3 GLN A 29 2.220 -16.403 0.369 1.00 1.21 H new ATOM 0 HE21 GLN A 29 1.882 -16.614 -1.835 1.00 1.29 H new ATOM 0 HE22 GLN A 29 2.773 -15.662 -3.027 1.00 1.29 H new ATOM 442 N TRP A 30 2.469 -12.168 3.058 1.00 0.70 N ATOM 443 CA TRP A 30 2.640 -11.357 4.256 1.00 0.73 C ATOM 444 C TRP A 30 1.488 -11.571 5.224 1.00 0.73 C ATOM 445 O TRP A 30 0.562 -12.340 4.957 1.00 1.02 O ATOM 446 CB TRP A 30 2.726 -9.867 3.905 1.00 0.70 C ATOM 447 CG TRP A 30 4.076 -9.419 3.435 1.00 0.74 C ATOM 448 CD1 TRP A 30 4.998 -10.155 2.745 1.00 0.95 C ATOM 449 CD2 TRP A 30 4.653 -8.121 3.616 1.00 0.65 C ATOM 450 NE1 TRP A 30 6.109 -9.393 2.488 1.00 0.94 N ATOM 451 CE2 TRP A 30 5.924 -8.142 3.011 1.00 0.75 C ATOM 452 CE3 TRP A 30 4.218 -6.942 4.227 1.00 0.64 C ATOM 453 CZ2 TRP A 30 6.762 -7.034 3.004 1.00 0.74 C ATOM 454 CZ3 TRP A 30 5.053 -5.841 4.219 1.00 0.72 C ATOM 455 CH2 TRP A 30 6.312 -5.894 3.608 1.00 0.72 C ATOM 0 H TRP A 30 1.869 -11.740 2.352 1.00 0.70 H new ATOM 0 HA TRP A 30 3.572 -11.669 4.727 1.00 0.73 H new ATOM 0 HB2 TRP A 30 1.993 -9.646 3.129 1.00 0.70 H new ATOM 0 HB3 TRP A 30 2.448 -9.283 4.782 1.00 0.70 H new ATOM 0 HD1 TRP A 30 4.870 -11.185 2.446 1.00 0.95 H new ATOM 0 HE1 TRP A 30 6.940 -9.708 1.987 1.00 0.94 H new ATOM 0 HE3 TRP A 30 3.247 -6.892 4.697 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 7.735 -7.072 2.537 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 4.730 -4.925 4.691 1.00 0.72 H new ATOM 0 HH2 TRP A 30 6.940 -5.016 3.614 1.00 0.72 H new ATOM 466 N GLY A 31 1.587 -10.939 6.375 1.00 0.62 N ATOM 467 CA GLY A 31 0.473 -10.902 7.288 1.00 0.71 C ATOM 468 C GLY A 31 -0.235 -9.564 7.231 1.00 0.78 C ATOM 469 O GLY A 31 0.294 -8.599 6.670 1.00 1.67 O ATOM 0 H GLY A 31 2.422 -10.449 6.695 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -0.229 -11.699 7.043 1.00 0.71 H new ATOM 0 HA3 GLY A 31 0.824 -11.088 8.303 1.00 0.71 H new ATOM 473 N ALA A 32 -1.418 -9.500 7.812 1.00 0.52 N ATOM 474 CA ALA A 32 -2.203 -8.277 7.823 1.00 0.41 C ATOM 475 C ALA A 32 -1.732 -7.382 8.955 1.00 0.42 C ATOM 476 O ALA A 32 -1.913 -7.702 10.128 1.00 0.57 O ATOM 477 CB ALA A 32 -3.685 -8.592 7.961 1.00 0.44 C ATOM 0 H ALA A 32 -1.861 -10.287 8.287 1.00 0.52 H new ATOM 0 HA ALA A 32 -2.062 -7.753 6.877 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -4.255 -7.663 7.967 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -4.006 -9.209 7.122 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -3.857 -9.130 8.893 1.00 0.44 H new ATOM 483 N MET A 33 -1.112 -6.270 8.602 1.00 0.33 N ATOM 484 CA MET A 33 -0.475 -5.410 9.586 1.00 0.32 C ATOM 485 C MET A 33 -0.295 -4.002 9.052 1.00 0.27 C ATOM 486 O MET A 33 -0.288 -3.773 7.839 1.00 0.26 O ATOM 487 CB MET A 33 0.876 -5.995 10.013 1.00 0.39 C ATOM 488 CG MET A 33 1.642 -6.641 8.872 1.00 0.49 C ATOM 489 SD MET A 33 3.299 -7.171 9.342 1.00 0.56 S ATOM 490 CE MET A 33 3.817 -7.989 7.833 1.00 0.84 C ATOM 0 H MET A 33 -1.036 -5.940 7.640 1.00 0.33 H new ATOM 0 HA MET A 33 -1.128 -5.358 10.458 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.486 -5.203 10.447 1.00 0.39 H new ATOM 0 HB3 MET A 33 0.712 -6.736 10.796 1.00 0.39 H new ATOM 0 HG2 MET A 33 1.081 -7.502 8.508 1.00 0.49 H new ATOM 0 HG3 MET A 33 1.714 -5.935 8.045 1.00 0.49 H new ATOM 0 HE1 MET A 33 4.556 -8.755 8.069 1.00 0.84 H new ATOM 0 HE2 MET A 33 2.954 -8.452 7.356 1.00 0.84 H new ATOM 0 HE3 MET A 33 4.257 -7.258 7.155 1.00 0.84 H new ATOM 500 N THR A 34 -0.134 -3.070 9.972 1.00 0.28 N ATOM 501 CA THR A 34 -0.022 -1.668 9.640 1.00 0.27 C ATOM 502 C THR A 34 1.441 -1.271 9.471 1.00 0.25 C ATOM 503 O THR A 34 2.184 -1.149 10.447 1.00 0.31 O ATOM 504 CB THR A 34 -0.679 -0.812 10.737 1.00 0.35 C ATOM 505 OG1 THR A 34 -1.994 -1.312 11.011 1.00 0.75 O ATOM 506 CG2 THR A 34 -0.775 0.644 10.317 1.00 0.46 C ATOM 0 H THR A 34 -0.077 -3.267 10.971 1.00 0.28 H new ATOM 0 HA THR A 34 -0.538 -1.494 8.696 1.00 0.27 H new ATOM 0 HB THR A 34 -0.059 -0.872 11.631 1.00 0.35 H new ATOM 0 HG1 THR A 34 -2.412 -0.768 11.711 1.00 0.75 H new ATOM 0 HG21 THR A 34 -1.244 1.222 11.113 1.00 0.46 H new ATOM 0 HG22 THR A 34 0.225 1.034 10.125 1.00 0.46 H new ATOM 0 HG23 THR A 34 -1.375 0.722 9.410 1.00 0.46 H new ATOM 514 N MET A 35 1.855 -1.105 8.224 1.00 0.21 N ATOM 515 CA MET A 35 3.229 -0.723 7.914 1.00 0.24 C ATOM 516 C MET A 35 3.272 0.552 7.098 1.00 0.21 C ATOM 517 O MET A 35 2.269 0.963 6.516 1.00 0.29 O ATOM 518 CB MET A 35 3.952 -1.833 7.156 1.00 0.31 C ATOM 519 CG MET A 35 4.604 -2.854 8.066 1.00 1.05 C ATOM 520 SD MET A 35 6.007 -2.182 8.978 1.00 1.60 S ATOM 521 CE MET A 35 7.143 -1.821 7.642 1.00 1.45 C ATOM 0 H MET A 35 1.259 -1.229 7.406 1.00 0.21 H new ATOM 0 HA MET A 35 3.736 -0.553 8.864 1.00 0.24 H new ATOM 0 HB2 MET A 35 3.242 -2.340 6.503 1.00 0.31 H new ATOM 0 HB3 MET A 35 4.714 -1.389 6.515 1.00 0.31 H new ATOM 0 HG2 MET A 35 3.864 -3.230 8.772 1.00 1.05 H new ATOM 0 HG3 MET A 35 4.937 -3.704 7.471 1.00 1.05 H new ATOM 0 HE1 MET A 35 8.145 -2.152 7.917 1.00 1.45 H new ATOM 0 HE2 MET A 35 6.823 -2.344 6.741 1.00 1.45 H new ATOM 0 HE3 MET A 35 7.154 -0.747 7.454 1.00 1.45 H new ATOM 531 N GLU A 36 4.443 1.160 7.047 1.00 0.24 N ATOM 532 CA GLU A 36 4.628 2.402 6.309 1.00 0.26 C ATOM 533 C GLU A 36 5.294 2.141 4.960 1.00 0.25 C ATOM 534 O GLU A 36 6.203 1.313 4.848 1.00 0.34 O ATOM 535 CB GLU A 36 5.452 3.399 7.130 1.00 0.35 C ATOM 536 CG GLU A 36 5.628 4.747 6.447 1.00 0.46 C ATOM 537 CD GLU A 36 6.307 5.773 7.326 1.00 0.63 C ATOM 538 OE1 GLU A 36 7.550 5.744 7.431 1.00 1.00 O ATOM 539 OE2 GLU A 36 5.604 6.629 7.902 1.00 0.89 O ATOM 0 H GLU A 36 5.285 0.815 7.509 1.00 0.24 H new ATOM 0 HA GLU A 36 3.645 2.835 6.124 1.00 0.26 H new ATOM 0 HB2 GLU A 36 4.969 3.550 8.095 1.00 0.35 H new ATOM 0 HB3 GLU A 36 6.434 2.970 7.329 1.00 0.35 H new ATOM 0 HG2 GLU A 36 6.213 4.613 5.537 1.00 0.46 H new ATOM 0 HG3 GLU A 36 4.651 5.125 6.145 1.00 0.46 H new ATOM 546 N PHE A 37 4.829 2.850 3.945 1.00 0.21 N ATOM 547 CA PHE A 37 5.322 2.692 2.586 1.00 0.20 C ATOM 548 C PHE A 37 6.003 3.970 2.123 1.00 0.23 C ATOM 549 O PHE A 37 5.530 5.076 2.407 1.00 0.37 O ATOM 550 CB PHE A 37 4.166 2.341 1.639 1.00 0.24 C ATOM 551 CG PHE A 37 3.549 0.994 1.909 1.00 0.21 C ATOM 552 CD1 PHE A 37 2.626 0.836 2.929 1.00 0.26 C ATOM 553 CD2 PHE A 37 3.885 -0.111 1.139 1.00 0.28 C ATOM 554 CE1 PHE A 37 2.049 -0.395 3.176 1.00 0.25 C ATOM 555 CE2 PHE A 37 3.311 -1.344 1.382 1.00 0.31 C ATOM 556 CZ PHE A 37 2.427 -1.499 2.415 1.00 0.25 C ATOM 0 H PHE A 37 4.097 3.554 4.040 1.00 0.21 H new ATOM 0 HA PHE A 37 6.048 1.879 2.571 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.395 3.107 1.722 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.530 2.365 0.612 1.00 0.24 H new ATOM 0 HD1 PHE A 37 2.354 1.685 3.539 1.00 0.26 H new ATOM 0 HD2 PHE A 37 4.604 -0.006 0.340 1.00 0.28 H new ATOM 0 HE1 PHE A 37 1.309 -0.501 3.955 1.00 0.25 H new ATOM 0 HE2 PHE A 37 3.561 -2.187 0.755 1.00 0.31 H new ATOM 0 HZ PHE A 37 2.023 -2.475 2.640 1.00 0.25 H new ATOM 566 N ALA A 38 7.116 3.813 1.427 1.00 0.19 N ATOM 567 CA ALA A 38 7.847 4.944 0.882 1.00 0.21 C ATOM 568 C ALA A 38 7.159 5.450 -0.376 1.00 0.24 C ATOM 569 O ALA A 38 6.860 4.670 -1.280 1.00 0.34 O ATOM 570 CB ALA A 38 9.288 4.553 0.587 1.00 0.28 C ATOM 0 H ALA A 38 7.536 2.906 1.225 1.00 0.19 H new ATOM 0 HA ALA A 38 7.857 5.746 1.620 1.00 0.21 H new ATOM 0 HB1 ALA A 38 9.822 5.411 0.179 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.773 4.228 1.508 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.303 3.739 -0.138 1.00 0.28 H new ATOM 576 N ALA A 39 6.911 6.746 -0.428 1.00 0.26 N ATOM 577 CA ALA A 39 6.181 7.342 -1.532 1.00 0.35 C ATOM 578 C ALA A 39 7.125 7.792 -2.632 1.00 0.42 C ATOM 579 O ALA A 39 8.293 8.091 -2.373 1.00 0.56 O ATOM 580 CB ALA A 39 5.361 8.522 -1.039 1.00 0.60 C ATOM 0 H ALA A 39 7.207 7.410 0.287 1.00 0.26 H new ATOM 0 HA ALA A 39 5.513 6.585 -1.943 1.00 0.35 H new ATOM 0 HB1 ALA A 39 4.817 8.962 -1.875 1.00 0.60 H new ATOM 0 HB2 ALA A 39 4.652 8.182 -0.284 1.00 0.60 H new ATOM 0 HB3 ALA A 39 6.024 9.270 -0.604 1.00 0.60 H new ATOM 586 N PRO A 40 6.635 7.825 -3.878 1.00 0.60 N ATOM 587 CA PRO A 40 7.389 8.364 -5.006 1.00 0.90 C ATOM 588 C PRO A 40 7.788 9.818 -4.767 1.00 0.96 C ATOM 589 O PRO A 40 7.039 10.577 -4.151 1.00 0.80 O ATOM 590 CB PRO A 40 6.407 8.276 -6.179 1.00 1.10 C ATOM 591 CG PRO A 40 5.418 7.237 -5.780 1.00 1.00 C ATOM 592 CD PRO A 40 5.309 7.325 -4.286 1.00 0.71 C ATOM 0 HA PRO A 40 8.318 7.819 -5.176 1.00 0.90 H new ATOM 0 HB2 PRO A 40 5.921 9.235 -6.359 1.00 1.10 H new ATOM 0 HB3 PRO A 40 6.918 8.000 -7.101 1.00 1.10 H new ATOM 0 HG2 PRO A 40 4.452 7.415 -6.253 1.00 1.00 H new ATOM 0 HG3 PRO A 40 5.747 6.245 -6.090 1.00 1.00 H new ATOM 0 HD2 PRO A 40 4.512 8.003 -3.980 1.00 0.71 H new ATOM 0 HD3 PRO A 40 5.091 6.354 -3.841 1.00 0.71 H new ATOM 600 N PRO A 41 8.970 10.226 -5.253 1.00 1.32 N ATOM 601 CA PRO A 41 9.455 11.606 -5.116 1.00 1.56 C ATOM 602 C PRO A 41 8.526 12.625 -5.780 1.00 1.53 C ATOM 603 O PRO A 41 8.630 13.830 -5.539 1.00 1.74 O ATOM 604 CB PRO A 41 10.816 11.586 -5.820 1.00 1.94 C ATOM 605 CG PRO A 41 11.217 10.151 -5.848 1.00 2.05 C ATOM 606 CD PRO A 41 9.941 9.369 -5.950 1.00 1.62 C ATOM 0 HA PRO A 41 9.507 11.910 -4.070 1.00 1.56 H new ATOM 0 HB2 PRO A 41 10.745 11.995 -6.828 1.00 1.94 H new ATOM 0 HB3 PRO A 41 11.547 12.189 -5.282 1.00 1.94 H new ATOM 0 HG2 PRO A 41 11.870 9.945 -6.696 1.00 2.05 H new ATOM 0 HG3 PRO A 41 11.769 9.882 -4.947 1.00 2.05 H new ATOM 0 HD2 PRO A 41 9.655 9.197 -6.988 1.00 1.62 H new ATOM 0 HD3 PRO A 41 10.028 8.391 -5.477 1.00 1.62 H new ATOM 614 N ALA A 42 7.616 12.136 -6.619 1.00 1.33 N ATOM 615 CA ALA A 42 6.636 12.991 -7.276 1.00 1.29 C ATOM 616 C ALA A 42 5.397 13.171 -6.404 1.00 1.14 C ATOM 617 O ALA A 42 4.481 13.915 -6.753 1.00 1.25 O ATOM 618 CB ALA A 42 6.256 12.416 -8.633 1.00 1.28 C ATOM 0 H ALA A 42 7.539 11.148 -6.859 1.00 1.33 H new ATOM 0 HA ALA A 42 7.087 13.972 -7.428 1.00 1.29 H new ATOM 0 HB1 ALA A 42 5.523 13.066 -9.111 1.00 1.28 H new ATOM 0 HB2 ALA A 42 7.144 12.347 -9.261 1.00 1.28 H new ATOM 0 HB3 ALA A 42 5.828 11.422 -8.500 1.00 1.28 H new ATOM 624 N GLY A 43 5.373 12.485 -5.269 1.00 0.93 N ATOM 625 CA GLY A 43 4.272 12.613 -4.351 1.00 0.86 C ATOM 626 C GLY A 43 3.146 11.649 -4.653 1.00 0.66 C ATOM 627 O GLY A 43 3.195 10.891 -5.626 1.00 0.67 O ATOM 0 H GLY A 43 6.104 11.839 -4.971 1.00 0.93 H new ATOM 0 HA2 GLY A 43 4.629 12.442 -3.335 1.00 0.86 H new ATOM 0 HA3 GLY A 43 3.891 13.634 -4.387 1.00 0.86 H new ATOM 631 N LEU A 44 2.133 11.690 -3.813 1.00 0.62 N ATOM 632 CA LEU A 44 0.982 10.806 -3.940 1.00 0.50 C ATOM 633 C LEU A 44 -0.151 11.500 -4.678 1.00 0.54 C ATOM 634 O LEU A 44 -0.204 12.733 -4.729 1.00 0.61 O ATOM 635 CB LEU A 44 0.476 10.356 -2.559 1.00 0.59 C ATOM 636 CG LEU A 44 1.454 9.535 -1.710 1.00 0.63 C ATOM 637 CD1 LEU A 44 2.067 8.404 -2.524 1.00 0.97 C ATOM 638 CD2 LEU A 44 2.530 10.425 -1.101 1.00 0.87 C ATOM 0 H LEU A 44 2.079 12.333 -3.023 1.00 0.62 H new ATOM 0 HA LEU A 44 1.304 9.932 -4.506 1.00 0.50 H new ATOM 0 HB2 LEU A 44 0.193 11.243 -1.993 1.00 0.59 H new ATOM 0 HB3 LEU A 44 -0.430 9.767 -2.702 1.00 0.59 H new ATOM 0 HG LEU A 44 0.893 9.086 -0.890 1.00 0.63 H new ATOM 0 HD11 LEU A 44 2.757 7.838 -1.898 1.00 0.97 H new ATOM 0 HD12 LEU A 44 1.277 7.744 -2.883 1.00 0.97 H new ATOM 0 HD13 LEU A 44 2.607 8.819 -3.375 1.00 0.97 H new ATOM 0 HD21 LEU A 44 3.210 9.817 -0.504 1.00 0.87 H new ATOM 0 HD22 LEU A 44 3.088 10.918 -1.897 1.00 0.87 H new ATOM 0 HD23 LEU A 44 2.063 11.177 -0.466 1.00 0.87 H new ATOM 650 N PRO A 45 -1.058 10.719 -5.279 1.00 0.54 N ATOM 651 CA PRO A 45 -2.297 11.244 -5.850 1.00 0.61 C ATOM 652 C PRO A 45 -3.279 11.678 -4.766 1.00 0.56 C ATOM 653 O PRO A 45 -2.911 11.853 -3.602 1.00 0.51 O ATOM 654 CB PRO A 45 -2.875 10.058 -6.639 1.00 0.69 C ATOM 655 CG PRO A 45 -1.790 9.039 -6.693 1.00 0.64 C ATOM 656 CD PRO A 45 -0.940 9.270 -5.482 1.00 0.54 C ATOM 0 HA PRO A 45 -2.117 12.127 -6.463 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -3.763 9.658 -6.149 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -3.174 10.364 -7.641 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -2.203 8.030 -6.692 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -1.204 9.143 -7.606 1.00 0.64 H new ATOM 0 HD2 PRO A 45 -1.302 8.709 -4.620 1.00 0.54 H new ATOM 0 HD3 PRO A 45 0.094 8.967 -5.649 1.00 0.54 H new ATOM 664 N GLN A 46 -4.524 11.847 -5.159 1.00 0.62 N ATOM 665 CA GLN A 46 -5.573 12.255 -4.240 1.00 0.61 C ATOM 666 C GLN A 46 -6.605 11.144 -4.095 1.00 0.57 C ATOM 667 O GLN A 46 -6.744 10.299 -4.983 1.00 0.64 O ATOM 668 CB GLN A 46 -6.248 13.525 -4.751 1.00 0.79 C ATOM 669 CG GLN A 46 -5.264 14.635 -5.081 1.00 1.44 C ATOM 670 CD GLN A 46 -5.322 15.052 -6.538 1.00 1.70 C ATOM 671 OE1 GLN A 46 -5.697 14.129 -7.411 1.00 2.12 O flip ATOM 672 NE2 GLN A 46 -5.034 16.199 -6.874 1.00 1.82 N flip ATOM 0 H GLN A 46 -4.839 11.707 -6.119 1.00 0.62 H new ATOM 0 HA GLN A 46 -5.128 12.454 -3.265 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -6.829 13.287 -5.642 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -6.951 13.883 -3.999 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -5.473 15.500 -4.451 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -4.254 14.303 -4.842 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -4.750 16.880 -6.170 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -5.079 16.469 -7.857 1.00 1.82 H new ATOM 681 N GLY A 47 -7.321 11.145 -2.983 1.00 0.57 N ATOM 682 CA GLY A 47 -8.348 10.146 -2.764 1.00 0.60 C ATOM 683 C GLY A 47 -7.841 8.963 -1.965 1.00 0.55 C ATOM 684 O GLY A 47 -8.473 7.906 -1.933 1.00 0.63 O ATOM 0 H GLY A 47 -7.211 11.820 -2.226 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -9.188 10.601 -2.240 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -8.723 9.797 -3.726 1.00 0.60 H new ATOM 688 N LEU A 48 -6.702 9.143 -1.315 1.00 0.47 N ATOM 689 CA LEU A 48 -6.054 8.073 -0.587 1.00 0.49 C ATOM 690 C LEU A 48 -5.499 8.558 0.751 1.00 0.38 C ATOM 691 O LEU A 48 -4.334 8.342 1.070 1.00 0.47 O ATOM 692 CB LEU A 48 -4.950 7.497 -1.469 1.00 0.64 C ATOM 693 CG LEU A 48 -4.195 8.519 -2.331 1.00 0.64 C ATOM 694 CD1 LEU A 48 -3.167 9.292 -1.518 1.00 0.59 C ATOM 695 CD2 LEU A 48 -3.537 7.824 -3.504 1.00 1.06 C ATOM 0 H LEU A 48 -6.205 10.033 -1.279 1.00 0.47 H new ATOM 0 HA LEU A 48 -6.783 7.298 -0.353 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -4.231 6.983 -0.832 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -5.388 6.746 -2.126 1.00 0.64 H new ATOM 0 HG LEU A 48 -4.920 9.241 -2.707 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -2.654 10.005 -2.164 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -3.669 9.828 -0.712 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -2.441 8.598 -1.095 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -3.004 8.557 -4.109 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -2.834 7.077 -3.136 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -4.299 7.337 -4.112 1.00 1.06 H new ATOM 707 N LYS A 49 -6.350 9.180 1.548 1.00 0.32 N ATOM 708 CA LYS A 49 -5.924 9.737 2.825 1.00 0.34 C ATOM 709 C LYS A 49 -6.212 8.768 3.962 1.00 0.29 C ATOM 710 O LYS A 49 -6.879 7.752 3.769 1.00 0.27 O ATOM 711 CB LYS A 49 -6.637 11.063 3.100 1.00 0.48 C ATOM 712 CG LYS A 49 -6.297 12.165 2.117 1.00 1.15 C ATOM 713 CD LYS A 49 -4.827 12.538 2.177 1.00 1.58 C ATOM 714 CE LYS A 49 -4.521 13.679 1.221 1.00 2.11 C ATOM 715 NZ LYS A 49 -3.076 14.025 1.193 1.00 3.00 N ATOM 0 H LYS A 49 -7.339 9.313 1.336 1.00 0.32 H new ATOM 0 HA LYS A 49 -4.849 9.910 2.768 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -7.714 10.895 3.082 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -6.383 11.397 4.106 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -6.549 11.842 1.107 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -6.904 13.044 2.332 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -4.562 12.828 3.194 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -4.216 11.671 1.923 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -4.845 13.405 0.217 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -5.096 14.558 1.513 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -2.919 14.808 0.527 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -2.770 14.313 2.144 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -2.526 13.196 0.889 1.00 3.00 H new ATOM 729 N ALA A 50 -5.687 9.088 5.142 1.00 0.31 N ATOM 730 CA ALA A 50 -5.924 8.301 6.345 1.00 0.30 C ATOM 731 C ALA A 50 -7.405 7.952 6.500 1.00 0.29 C ATOM 732 O ALA A 50 -8.250 8.836 6.651 1.00 0.35 O ATOM 733 CB ALA A 50 -5.433 9.082 7.550 1.00 0.37 C ATOM 0 H ALA A 50 -5.086 9.899 5.289 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.376 7.362 6.266 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -5.606 8.501 8.456 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -4.366 9.281 7.445 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -5.973 10.026 7.616 1.00 0.37 H new ATOM 739 N GLY A 51 -7.710 6.662 6.434 1.00 0.27 N ATOM 740 CA GLY A 51 -9.082 6.209 6.547 1.00 0.30 C ATOM 741 C GLY A 51 -9.617 5.623 5.253 1.00 0.29 C ATOM 742 O GLY A 51 -10.637 4.930 5.259 1.00 0.38 O ATOM 0 H GLY A 51 -7.026 5.917 6.303 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.148 5.459 7.335 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -9.712 7.045 6.850 1.00 0.30 H new ATOM 746 N ASP A 52 -8.933 5.886 4.144 1.00 0.24 N ATOM 747 CA ASP A 52 -9.395 5.420 2.837 1.00 0.25 C ATOM 748 C ASP A 52 -8.948 4.004 2.556 1.00 0.24 C ATOM 749 O ASP A 52 -7.971 3.523 3.121 1.00 0.28 O ATOM 750 CB ASP A 52 -8.882 6.304 1.701 1.00 0.28 C ATOM 751 CG ASP A 52 -9.655 7.599 1.568 1.00 0.38 C ATOM 752 OD1 ASP A 52 -10.833 7.547 1.153 1.00 0.53 O ATOM 753 OD2 ASP A 52 -9.091 8.676 1.860 1.00 0.48 O ATOM 0 H ASP A 52 -8.062 6.416 4.121 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.483 5.466 2.878 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -7.829 6.531 1.871 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -8.942 5.753 0.763 1.00 0.28 H new ATOM 758 N ARG A 53 -9.662 3.353 1.662 1.00 0.27 N ATOM 759 CA ARG A 53 -9.262 2.056 1.178 1.00 0.31 C ATOM 760 C ARG A 53 -8.676 2.207 -0.219 1.00 0.31 C ATOM 761 O ARG A 53 -9.289 2.820 -1.085 1.00 0.50 O ATOM 762 CB ARG A 53 -10.446 1.095 1.179 1.00 0.45 C ATOM 763 CG ARG A 53 -10.052 -0.317 0.796 1.00 0.75 C ATOM 764 CD ARG A 53 -11.044 -1.346 1.303 1.00 1.03 C ATOM 765 NE ARG A 53 -10.714 -2.689 0.828 1.00 1.87 N ATOM 766 CZ ARG A 53 -10.157 -3.636 1.587 1.00 2.33 C ATOM 767 NH1 ARG A 53 -9.904 -3.405 2.873 1.00 2.43 N ATOM 768 NH2 ARG A 53 -9.866 -4.818 1.062 1.00 3.26 N ATOM 0 H ARG A 53 -10.528 3.707 1.256 1.00 0.27 H new ATOM 0 HA ARG A 53 -8.502 1.637 1.838 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -10.900 1.085 2.170 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -11.204 1.458 0.485 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -9.978 -0.390 -0.289 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -9.064 -0.538 1.199 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -11.054 -1.337 2.393 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -12.048 -1.079 0.973 1.00 1.03 H new ATOM 0 HE ARG A 53 -10.922 -2.917 -0.144 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -10.136 -2.501 3.284 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -9.478 -4.132 3.448 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -10.068 -5.003 0.079 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -9.440 -5.542 1.641 1.00 3.26 H new ATOM 782 N VAL A 54 -7.475 1.684 -0.420 1.00 0.19 N ATOM 783 CA VAL A 54 -6.783 1.814 -1.697 1.00 0.19 C ATOM 784 C VAL A 54 -6.224 0.474 -2.165 1.00 0.15 C ATOM 785 O VAL A 54 -6.041 -0.451 -1.367 1.00 0.19 O ATOM 786 CB VAL A 54 -5.631 2.837 -1.600 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.181 4.246 -1.455 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.727 2.498 -0.427 1.00 0.25 C ATOM 0 H VAL A 54 -6.957 1.163 0.287 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.516 2.164 -2.423 1.00 0.19 H new ATOM 0 HB VAL A 54 -5.045 2.790 -2.518 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.355 4.954 -1.388 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -6.796 4.487 -2.322 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -6.787 4.309 -0.551 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -3.918 3.226 -0.369 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.305 2.523 0.497 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.308 1.501 -0.566 1.00 0.25 H new ATOM 798 N ALA A 55 -5.989 0.370 -3.463 1.00 0.14 N ATOM 799 CA ALA A 55 -5.358 -0.802 -4.048 1.00 0.13 C ATOM 800 C ALA A 55 -4.016 -0.397 -4.637 1.00 0.13 C ATOM 801 O ALA A 55 -3.953 0.432 -5.544 1.00 0.16 O ATOM 802 CB ALA A 55 -6.254 -1.411 -5.115 1.00 0.15 C ATOM 0 H ALA A 55 -6.230 1.094 -4.140 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.200 -1.556 -3.277 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.767 -2.287 -5.543 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.203 -1.706 -4.668 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.435 -0.677 -5.900 1.00 0.15 H new ATOM 808 N PHE A 56 -2.943 -0.970 -4.121 1.00 0.16 N ATOM 809 CA PHE A 56 -1.613 -0.490 -4.448 1.00 0.16 C ATOM 810 C PHE A 56 -0.642 -1.622 -4.752 1.00 0.15 C ATOM 811 O PHE A 56 -0.975 -2.798 -4.631 1.00 0.17 O ATOM 812 CB PHE A 56 -1.078 0.377 -3.303 1.00 0.19 C ATOM 813 CG PHE A 56 -1.125 -0.262 -1.939 1.00 0.21 C ATOM 814 CD1 PHE A 56 -2.288 -0.243 -1.187 1.00 0.26 C ATOM 815 CD2 PHE A 56 -0.005 -0.895 -1.417 1.00 0.27 C ATOM 816 CE1 PHE A 56 -2.334 -0.843 0.057 1.00 0.34 C ATOM 817 CE2 PHE A 56 -0.044 -1.492 -0.174 1.00 0.33 C ATOM 818 CZ PHE A 56 -1.212 -1.410 0.591 1.00 0.36 C ATOM 0 H PHE A 56 -2.966 -1.762 -3.479 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.696 0.108 -5.356 1.00 0.16 H new ATOM 0 HB2 PHE A 56 -0.046 0.647 -3.525 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.650 1.304 -3.272 1.00 0.19 H new ATOM 0 HD1 PHE A 56 -3.168 0.246 -1.577 1.00 0.26 H new ATOM 0 HD2 PHE A 56 0.909 -0.920 -1.992 1.00 0.27 H new ATOM 0 HE1 PHE A 56 -3.262 -0.864 0.610 1.00 0.34 H new ATOM 0 HE2 PHE A 56 0.820 -2.018 0.205 1.00 0.33 H new ATOM 0 HZ PHE A 56 -1.227 -1.794 1.600 1.00 0.36 H new ATOM 828 N SER A 57 0.551 -1.245 -5.175 1.00 0.23 N ATOM 829 CA SER A 57 1.622 -2.191 -5.411 1.00 0.27 C ATOM 830 C SER A 57 2.912 -1.641 -4.830 1.00 0.30 C ATOM 831 O SER A 57 3.120 -0.426 -4.814 1.00 0.51 O ATOM 832 CB SER A 57 1.791 -2.449 -6.906 1.00 0.37 C ATOM 833 OG SER A 57 2.159 -1.267 -7.603 1.00 1.08 O ATOM 0 H SER A 57 0.803 -0.275 -5.364 1.00 0.23 H new ATOM 0 HA SER A 57 1.375 -3.136 -4.927 1.00 0.27 H new ATOM 0 HB2 SER A 57 2.552 -3.214 -7.060 1.00 0.37 H new ATOM 0 HB3 SER A 57 0.859 -2.839 -7.316 1.00 0.37 H new ATOM 0 HG SER A 57 2.725 -1.501 -8.368 1.00 1.08 H new ATOM 839 N PHE A 58 3.774 -2.517 -4.350 1.00 0.21 N ATOM 840 CA PHE A 58 5.022 -2.078 -3.759 1.00 0.23 C ATOM 841 C PHE A 58 6.162 -3.015 -4.125 1.00 0.20 C ATOM 842 O PHE A 58 5.954 -4.211 -4.349 1.00 0.23 O ATOM 843 CB PHE A 58 4.892 -1.981 -2.236 1.00 0.29 C ATOM 844 CG PHE A 58 4.654 -3.300 -1.549 1.00 0.30 C ATOM 845 CD1 PHE A 58 3.386 -3.858 -1.504 1.00 0.33 C ATOM 846 CD2 PHE A 58 5.701 -3.981 -0.946 1.00 0.36 C ATOM 847 CE1 PHE A 58 3.169 -5.068 -0.872 1.00 0.37 C ATOM 848 CE2 PHE A 58 5.487 -5.189 -0.313 1.00 0.41 C ATOM 849 CZ PHE A 58 4.222 -5.734 -0.277 1.00 0.40 C ATOM 0 H PHE A 58 3.635 -3.527 -4.357 1.00 0.21 H new ATOM 0 HA PHE A 58 5.249 -1.089 -4.158 1.00 0.23 H new ATOM 0 HB2 PHE A 58 5.801 -1.534 -1.833 1.00 0.29 H new ATOM 0 HB3 PHE A 58 4.071 -1.306 -1.995 1.00 0.29 H new ATOM 0 HD1 PHE A 58 2.559 -3.342 -1.968 1.00 0.33 H new ATOM 0 HD2 PHE A 58 6.696 -3.561 -0.972 1.00 0.36 H new ATOM 0 HE1 PHE A 58 2.176 -5.492 -0.844 1.00 0.37 H new ATOM 0 HE2 PHE A 58 6.311 -5.707 0.154 1.00 0.41 H new ATOM 0 HZ PHE A 58 4.054 -6.680 0.216 1.00 0.40 H new ATOM 859 N ARG A 59 7.356 -2.455 -4.193 1.00 0.23 N ATOM 860 CA ARG A 59 8.563 -3.232 -4.411 1.00 0.29 C ATOM 861 C ARG A 59 9.325 -3.357 -3.102 1.00 0.38 C ATOM 862 O ARG A 59 9.291 -2.443 -2.272 1.00 0.53 O ATOM 863 CB ARG A 59 9.439 -2.576 -5.479 1.00 0.42 C ATOM 864 CG ARG A 59 8.848 -2.642 -6.877 1.00 0.59 C ATOM 865 CD ARG A 59 9.729 -1.934 -7.893 1.00 0.63 C ATOM 866 NE ARG A 59 11.093 -2.465 -7.905 1.00 1.59 N ATOM 867 CZ ARG A 59 11.966 -2.259 -8.888 1.00 2.06 C ATOM 868 NH1 ARG A 59 11.624 -1.548 -9.956 1.00 1.94 N ATOM 869 NH2 ARG A 59 13.192 -2.763 -8.796 1.00 3.07 N ATOM 0 H ARG A 59 7.516 -1.452 -4.099 1.00 0.23 H new ATOM 0 HA ARG A 59 8.289 -4.226 -4.764 1.00 0.29 H new ATOM 0 HB2 ARG A 59 9.602 -1.532 -5.212 1.00 0.42 H new ATOM 0 HB3 ARG A 59 10.416 -3.060 -5.483 1.00 0.42 H new ATOM 0 HG2 ARG A 59 8.720 -3.684 -7.169 1.00 0.59 H new ATOM 0 HG3 ARG A 59 7.857 -2.188 -6.875 1.00 0.59 H new ATOM 0 HD2 ARG A 59 9.292 -2.038 -8.886 1.00 0.63 H new ATOM 0 HD3 ARG A 59 9.758 -0.868 -7.667 1.00 0.63 H new ATOM 0 HE ARG A 59 11.393 -3.029 -7.110 1.00 1.59 H new ATOM 0 HH11 ARG A 59 10.686 -1.155 -10.028 1.00 1.94 H new ATOM 0 HH12 ARG A 59 12.300 -1.395 -10.705 1.00 1.94 H new ATOM 0 HH21 ARG A 59 13.460 -3.305 -7.975 1.00 3.07 H new ATOM 0 HH22 ARG A 59 13.865 -2.608 -9.547 1.00 3.07 H new ATOM 883 N LEU A 60 9.997 -4.479 -2.916 1.00 0.37 N ATOM 884 CA LEU A 60 10.687 -4.749 -1.665 1.00 0.46 C ATOM 885 C LEU A 60 12.191 -4.641 -1.811 1.00 0.59 C ATOM 886 O LEU A 60 12.787 -5.225 -2.721 1.00 0.71 O ATOM 887 CB LEU A 60 10.334 -6.140 -1.140 1.00 0.53 C ATOM 888 CG LEU A 60 9.017 -6.236 -0.372 1.00 0.57 C ATOM 889 CD1 LEU A 60 8.762 -7.669 0.060 1.00 1.04 C ATOM 890 CD2 LEU A 60 9.046 -5.316 0.839 1.00 0.83 C ATOM 0 H LEU A 60 10.080 -5.218 -3.614 1.00 0.37 H new ATOM 0 HA LEU A 60 10.354 -3.992 -0.955 1.00 0.46 H new ATOM 0 HB2 LEU A 60 10.294 -6.829 -1.984 1.00 0.53 H new ATOM 0 HB3 LEU A 60 11.140 -6.480 -0.489 1.00 0.53 H new ATOM 0 HG LEU A 60 8.206 -5.922 -1.029 1.00 0.57 H new ATOM 0 HD11 LEU A 60 7.820 -7.722 0.606 1.00 1.04 H new ATOM 0 HD12 LEU A 60 8.708 -8.310 -0.820 1.00 1.04 H new ATOM 0 HD13 LEU A 60 9.575 -8.005 0.704 1.00 1.04 H new ATOM 0 HD21 LEU A 60 8.102 -5.394 1.378 1.00 0.83 H new ATOM 0 HD22 LEU A 60 9.864 -5.607 1.497 1.00 0.83 H new ATOM 0 HD23 LEU A 60 9.193 -4.287 0.511 1.00 0.83 H new ATOM 902 N ASP A 61 12.797 -3.901 -0.901 1.00 0.69 N ATOM 903 CA ASP A 61 14.244 -3.830 -0.811 1.00 0.92 C ATOM 904 C ASP A 61 14.735 -4.923 0.128 1.00 1.02 C ATOM 905 O ASP A 61 13.942 -5.505 0.872 1.00 0.96 O ATOM 906 CB ASP A 61 14.701 -2.466 -0.286 1.00 1.08 C ATOM 907 CG ASP A 61 14.303 -1.311 -1.176 1.00 1.45 C ATOM 908 OD1 ASP A 61 14.770 -1.257 -2.334 1.00 1.87 O ATOM 909 OD2 ASP A 61 13.557 -0.429 -0.707 1.00 1.77 O ATOM 0 H ASP A 61 12.305 -3.336 -0.209 1.00 0.69 H new ATOM 0 HA ASP A 61 14.662 -3.968 -1.808 1.00 0.92 H new ATOM 0 HB2 ASP A 61 14.282 -2.309 0.708 1.00 1.08 H new ATOM 0 HB3 ASP A 61 15.785 -2.473 -0.177 1.00 1.08 H new ATOM 914 N PRO A 62 16.044 -5.203 0.136 1.00 1.24 N ATOM 915 CA PRO A 62 16.630 -6.271 0.948 1.00 1.37 C ATOM 916 C PRO A 62 16.652 -5.928 2.437 1.00 1.40 C ATOM 917 O PRO A 62 17.145 -6.701 3.258 1.00 1.57 O ATOM 918 CB PRO A 62 18.058 -6.405 0.404 1.00 1.62 C ATOM 919 CG PRO A 62 18.094 -5.581 -0.841 1.00 1.62 C ATOM 920 CD PRO A 62 17.069 -4.509 -0.646 1.00 1.42 C ATOM 0 HA PRO A 62 16.051 -7.192 0.879 1.00 1.37 H new ATOM 0 HB2 PRO A 62 18.789 -6.049 1.130 1.00 1.62 H new ATOM 0 HB3 PRO A 62 18.300 -7.446 0.192 1.00 1.62 H new ATOM 0 HG2 PRO A 62 19.084 -5.152 -0.999 1.00 1.62 H new ATOM 0 HG3 PRO A 62 17.866 -6.186 -1.718 1.00 1.62 H new ATOM 0 HD2 PRO A 62 17.475 -3.649 -0.114 1.00 1.42 H new ATOM 0 HD3 PRO A 62 16.678 -4.141 -1.595 1.00 1.42 H new ATOM 928 N HIS A 63 16.131 -4.758 2.776 1.00 1.30 N ATOM 929 CA HIS A 63 16.005 -4.346 4.166 1.00 1.38 C ATOM 930 C HIS A 63 14.589 -4.584 4.661 1.00 1.28 C ATOM 931 O HIS A 63 14.268 -4.312 5.815 1.00 1.42 O ATOM 932 CB HIS A 63 16.348 -2.867 4.322 1.00 1.49 C ATOM 933 CG HIS A 63 17.718 -2.613 4.861 1.00 1.71 C ATOM 934 ND1 HIS A 63 17.966 -2.374 6.192 1.00 2.10 N ATOM 935 CD2 HIS A 63 18.916 -2.545 4.237 1.00 1.99 C ATOM 936 CE1 HIS A 63 19.258 -2.169 6.367 1.00 2.43 C ATOM 937 NE2 HIS A 63 19.858 -2.268 5.195 1.00 2.36 N ATOM 0 H HIS A 63 15.787 -4.073 2.103 1.00 1.30 H new ATOM 0 HA HIS A 63 16.702 -4.940 4.757 1.00 1.38 H new ATOM 0 HB2 HIS A 63 16.254 -2.379 3.352 1.00 1.49 H new ATOM 0 HB3 HIS A 63 15.617 -2.403 4.984 1.00 1.49 H new ATOM 0 HD2 HIS A 63 19.097 -2.683 3.181 1.00 1.99 H new ATOM 0 HE1 HIS A 63 19.742 -1.956 7.309 1.00 2.43 H new ATOM 0 HE2 HIS A 63 20.858 -2.157 5.029 1.00 2.36 H new ATOM 946 N GLY A 64 13.744 -5.089 3.776 1.00 1.08 N ATOM 947 CA GLY A 64 12.346 -5.257 4.105 1.00 1.04 C ATOM 948 C GLY A 64 11.593 -3.955 3.961 1.00 0.92 C ATOM 949 O GLY A 64 10.566 -3.742 4.601 1.00 1.01 O ATOM 0 H GLY A 64 14.002 -5.386 2.835 1.00 1.08 H new ATOM 0 HA2 GLY A 64 11.904 -6.010 3.453 1.00 1.04 H new ATOM 0 HA3 GLY A 64 12.251 -5.624 5.127 1.00 1.04 H new ATOM 953 N MET A 65 12.123 -3.072 3.120 1.00 0.80 N ATOM 954 CA MET A 65 11.515 -1.771 2.893 1.00 0.75 C ATOM 955 C MET A 65 10.489 -1.874 1.785 1.00 0.57 C ATOM 956 O MET A 65 10.671 -2.635 0.832 1.00 0.53 O ATOM 957 CB MET A 65 12.571 -0.721 2.537 1.00 0.88 C ATOM 958 CG MET A 65 13.560 -0.425 3.657 1.00 1.22 C ATOM 959 SD MET A 65 12.870 0.589 4.989 1.00 1.93 S ATOM 960 CE MET A 65 11.827 -0.582 5.858 1.00 2.74 C ATOM 0 H MET A 65 12.975 -3.237 2.584 1.00 0.80 H new ATOM 0 HA MET A 65 11.025 -1.455 3.814 1.00 0.75 H new ATOM 0 HB2 MET A 65 13.123 -1.060 1.660 1.00 0.88 H new ATOM 0 HB3 MET A 65 12.067 0.205 2.258 1.00 0.88 H new ATOM 0 HG2 MET A 65 13.914 -1.367 4.076 1.00 1.22 H new ATOM 0 HG3 MET A 65 14.428 0.083 3.238 1.00 1.22 H new ATOM 0 HE1 MET A 65 11.875 -0.387 6.929 1.00 2.74 H new ATOM 0 HE2 MET A 65 10.798 -0.476 5.516 1.00 2.74 H new ATOM 0 HE3 MET A 65 12.173 -1.596 5.658 1.00 2.74 H new ATOM 970 N ALA A 66 9.430 -1.098 1.898 1.00 0.52 N ATOM 971 CA ALA A 66 8.312 -1.209 0.988 1.00 0.43 C ATOM 972 C ALA A 66 8.131 0.089 0.230 1.00 0.36 C ATOM 973 O ALA A 66 7.693 1.097 0.787 1.00 0.42 O ATOM 974 CB ALA A 66 7.046 -1.576 1.744 1.00 0.54 C ATOM 0 H ALA A 66 9.322 -0.381 2.615 1.00 0.52 H new ATOM 0 HA ALA A 66 8.518 -2.003 0.270 1.00 0.43 H new ATOM 0 HB1 ALA A 66 6.214 -1.655 1.044 1.00 0.54 H new ATOM 0 HB2 ALA A 66 7.188 -2.532 2.249 1.00 0.54 H new ATOM 0 HB3 ALA A 66 6.826 -0.805 2.482 1.00 0.54 H new ATOM 980 N THR A 67 8.492 0.071 -1.035 1.00 0.30 N ATOM 981 CA THR A 67 8.410 1.259 -1.849 1.00 0.30 C ATOM 982 C THR A 67 7.135 1.244 -2.675 1.00 0.25 C ATOM 983 O THR A 67 6.926 0.349 -3.496 1.00 0.26 O ATOM 984 CB THR A 67 9.629 1.383 -2.769 1.00 0.36 C ATOM 985 OG1 THR A 67 10.764 0.754 -2.158 1.00 0.71 O ATOM 986 CG2 THR A 67 9.940 2.845 -3.014 1.00 0.66 C ATOM 0 H THR A 67 8.845 -0.754 -1.520 1.00 0.30 H new ATOM 0 HA THR A 67 8.395 2.122 -1.184 1.00 0.30 H new ATOM 0 HB THR A 67 9.408 0.894 -3.718 1.00 0.36 H new ATOM 0 HG1 THR A 67 11.541 0.834 -2.750 1.00 0.71 H new ATOM 0 HG21 THR A 67 10.808 2.928 -3.669 1.00 0.66 H new ATOM 0 HG22 THR A 67 9.083 3.325 -3.485 1.00 0.66 H new ATOM 0 HG23 THR A 67 10.154 3.336 -2.064 1.00 0.66 H new ATOM 994 N LEU A 68 6.285 2.232 -2.441 1.00 0.24 N ATOM 995 CA LEU A 68 4.988 2.299 -3.087 1.00 0.23 C ATOM 996 C LEU A 68 5.141 2.665 -4.556 1.00 0.22 C ATOM 997 O LEU A 68 5.575 3.768 -4.895 1.00 0.34 O ATOM 998 CB LEU A 68 4.105 3.321 -2.373 1.00 0.27 C ATOM 999 CG LEU A 68 2.651 3.350 -2.828 1.00 0.56 C ATOM 1000 CD1 LEU A 68 2.016 1.982 -2.660 1.00 1.18 C ATOM 1001 CD2 LEU A 68 1.876 4.394 -2.045 1.00 1.09 C ATOM 0 H LEU A 68 6.475 3.004 -1.802 1.00 0.24 H new ATOM 0 HA LEU A 68 4.515 1.319 -3.027 1.00 0.23 H new ATOM 0 HB2 LEU A 68 4.130 3.115 -1.303 1.00 0.27 H new ATOM 0 HB3 LEU A 68 4.534 4.312 -2.517 1.00 0.27 H new ATOM 0 HG LEU A 68 2.622 3.616 -3.885 1.00 0.56 H new ATOM 0 HD11 LEU A 68 0.978 2.020 -2.989 1.00 1.18 H new ATOM 0 HD12 LEU A 68 2.560 1.252 -3.259 1.00 1.18 H new ATOM 0 HD13 LEU A 68 2.053 1.690 -1.610 1.00 1.18 H new ATOM 0 HD21 LEU A 68 0.839 4.404 -2.380 1.00 1.09 H new ATOM 0 HD22 LEU A 68 1.912 4.153 -0.983 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.320 5.376 -2.209 1.00 1.09 H new ATOM 1013 N VAL A 69 4.787 1.732 -5.421 1.00 0.21 N ATOM 1014 CA VAL A 69 4.924 1.932 -6.852 1.00 0.23 C ATOM 1015 C VAL A 69 3.705 2.656 -7.398 1.00 0.23 C ATOM 1016 O VAL A 69 3.818 3.737 -7.979 1.00 0.30 O ATOM 1017 CB VAL A 69 5.099 0.592 -7.593 1.00 0.29 C ATOM 1018 CG1 VAL A 69 5.466 0.830 -9.050 1.00 1.01 C ATOM 1019 CG2 VAL A 69 6.144 -0.273 -6.901 1.00 0.98 C ATOM 0 H VAL A 69 4.401 0.826 -5.156 1.00 0.21 H new ATOM 0 HA VAL A 69 5.816 2.536 -7.018 1.00 0.23 H new ATOM 0 HB VAL A 69 4.149 0.058 -7.567 1.00 0.29 H new ATOM 0 HG11 VAL A 69 5.585 -0.128 -9.556 1.00 1.01 H new ATOM 0 HG12 VAL A 69 4.675 1.401 -9.536 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.401 1.387 -9.103 1.00 1.01 H new ATOM 0 HG21 VAL A 69 6.252 -1.214 -7.440 1.00 0.98 H new ATOM 0 HG22 VAL A 69 7.100 0.251 -6.890 1.00 0.98 H new ATOM 0 HG23 VAL A 69 5.829 -0.475 -5.877 1.00 0.98 H new ATOM 1029 N THR A 70 2.539 2.064 -7.189 1.00 0.19 N ATOM 1030 CA THR A 70 1.287 2.648 -7.644 1.00 0.21 C ATOM 1031 C THR A 70 0.216 2.446 -6.589 1.00 0.22 C ATOM 1032 O THR A 70 0.253 1.460 -5.855 1.00 0.32 O ATOM 1033 CB THR A 70 0.791 2.024 -8.972 1.00 0.28 C ATOM 1034 OG1 THR A 70 0.588 0.611 -8.822 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.773 2.276 -10.105 1.00 0.37 C ATOM 0 H THR A 70 2.434 1.173 -6.704 1.00 0.19 H new ATOM 0 HA THR A 70 1.474 3.708 -7.815 1.00 0.21 H new ATOM 0 HB THR A 70 -0.157 2.502 -9.221 1.00 0.28 H new ATOM 0 HG1 THR A 70 1.358 0.217 -8.361 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.394 1.825 -11.022 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.892 3.350 -10.251 1.00 0.37 H new ATOM 0 HG23 THR A 70 2.738 1.835 -9.855 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.717 3.379 -6.492 1.00 0.20 N ATOM 1044 CA VAL A 71 -1.855 3.213 -5.607 1.00 0.20 C ATOM 1045 C VAL A 71 -3.094 3.878 -6.197 1.00 0.20 C ATOM 1046 O VAL A 71 -3.086 5.064 -6.533 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.577 3.755 -4.179 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.318 5.247 -4.182 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.728 3.435 -3.244 1.00 0.24 C ATOM 0 H VAL A 71 -0.708 4.256 -7.014 1.00 0.20 H new ATOM 0 HA VAL A 71 -2.035 2.142 -5.515 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.677 3.256 -3.820 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -1.128 5.585 -3.163 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -0.450 5.464 -4.804 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -2.189 5.767 -4.580 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.509 3.825 -2.250 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.642 3.895 -3.621 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -2.862 2.355 -3.188 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.144 3.096 -6.356 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.398 3.603 -6.872 1.00 0.27 C ATOM 1061 C ALA A 72 -6.465 3.555 -5.791 1.00 0.26 C ATOM 1062 O ALA A 72 -6.605 2.540 -5.103 1.00 0.24 O ATOM 1063 CB ALA A 72 -5.835 2.802 -8.089 1.00 0.29 C ATOM 0 H ALA A 72 -4.152 2.101 -6.133 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.257 4.640 -7.178 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -6.779 3.196 -8.464 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -5.075 2.878 -8.867 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -5.964 1.756 -7.809 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.203 4.660 -5.605 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.301 4.728 -4.638 1.00 0.42 C ATOM 1071 C PRO A 73 -9.301 3.588 -4.828 1.00 0.40 C ATOM 1072 O PRO A 73 -9.965 3.489 -5.865 1.00 0.52 O ATOM 1073 CB PRO A 73 -8.957 6.078 -4.937 1.00 0.59 C ATOM 1074 CG PRO A 73 -7.874 6.898 -5.544 1.00 0.81 C ATOM 1075 CD PRO A 73 -7.014 5.938 -6.318 1.00 0.50 C ATOM 0 HA PRO A 73 -7.951 4.634 -3.610 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -9.799 5.966 -5.620 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -9.342 6.541 -4.029 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -8.286 7.667 -6.197 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -7.294 7.410 -4.776 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.327 5.867 -7.360 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -5.969 6.246 -6.320 1.00 0.50 H new ATOM 1083 N GLN A 74 -9.379 2.719 -3.832 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.271 1.579 -3.861 1.00 0.42 C ATOM 1085 C GLN A 74 -11.626 1.953 -3.305 1.00 0.38 C ATOM 1086 O GLN A 74 -11.830 3.060 -2.799 1.00 0.49 O ATOM 1087 CB GLN A 74 -9.702 0.436 -3.023 1.00 0.59 C ATOM 1088 CG GLN A 74 -9.701 -0.903 -3.730 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.411 -2.070 -2.798 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -8.657 -1.819 -1.739 1.00 1.08 O flip ATOM 1091 NE2 GLN A 74 -9.870 -3.187 -3.020 1.00 0.47 N flip ATOM 0 H GLN A 74 -8.822 2.788 -2.980 1.00 0.39 H new ATOM 0 HA GLN A 74 -10.373 1.262 -4.899 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -8.681 0.684 -2.734 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -10.281 0.350 -2.104 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -10.670 -1.057 -4.205 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -8.955 -0.887 -4.525 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -10.448 -3.346 -3.846 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -9.674 -3.956 -2.379 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.537 1.013 -3.396 1.00 0.41 N ATOM 1101 CA VAL A 75 -13.855 1.155 -2.834 1.00 0.54 C ATOM 1102 C VAL A 75 -14.236 -0.156 -2.168 1.00 0.60 C ATOM 1103 O VAL A 75 -14.698 -1.087 -2.830 1.00 0.78 O ATOM 1104 CB VAL A 75 -14.894 1.563 -3.905 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -14.725 3.031 -4.260 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -14.753 0.712 -5.157 1.00 1.64 C ATOM 0 H VAL A 75 -12.381 0.122 -3.867 1.00 0.41 H new ATOM 0 HA VAL A 75 -13.847 1.956 -2.095 1.00 0.54 H new ATOM 0 HB VAL A 75 -15.889 1.401 -3.491 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -15.460 3.310 -5.015 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -14.871 3.640 -3.368 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -13.722 3.197 -4.652 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -15.496 1.021 -5.892 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -13.754 0.841 -5.574 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -14.908 -0.337 -4.903 1.00 1.64 H new ATOM 1116 N GLN A 76 -13.951 -0.239 -0.860 1.00 0.66 N ATOM 1117 CA GLN A 76 -14.142 -1.463 -0.071 1.00 0.85 C ATOM 1118 C GLN A 76 -13.548 -2.669 -0.793 1.00 1.30 C ATOM 1119 O GLN A 76 -12.572 -2.541 -1.538 1.00 2.03 O ATOM 1120 CB GLN A 76 -15.626 -1.717 0.299 1.00 1.00 C ATOM 1121 CG GLN A 76 -16.605 -1.727 -0.867 1.00 1.47 C ATOM 1122 CD GLN A 76 -17.896 -2.462 -0.557 1.00 2.02 C ATOM 1123 OE1 GLN A 76 -18.849 -1.883 -0.038 1.00 2.57 O ATOM 1124 NE2 GLN A 76 -17.938 -3.747 -0.886 1.00 2.35 N ATOM 0 H GLN A 76 -13.581 0.543 -0.319 1.00 0.66 H new ATOM 0 HA GLN A 76 -13.609 -1.316 0.868 1.00 0.85 H new ATOM 0 HB2 GLN A 76 -15.694 -2.675 0.815 1.00 1.00 H new ATOM 0 HB3 GLN A 76 -15.941 -0.951 1.007 1.00 1.00 H new ATOM 0 HG2 GLN A 76 -16.838 -0.699 -1.147 1.00 1.47 H new ATOM 0 HG3 GLN A 76 -16.128 -2.192 -1.730 1.00 1.47 H new ATOM 0 HE21 GLN A 76 -17.126 -4.190 -1.315 1.00 2.35 H new ATOM 0 HE22 GLN A 76 -18.783 -4.291 -0.710 1.00 2.35 H new ATOM 1133 N THR A 77 -14.082 -3.846 -0.527 1.00 1.64 N ATOM 1134 CA THR A 77 -13.692 -5.015 -1.277 1.00 2.31 C ATOM 1135 C THR A 77 -14.394 -4.979 -2.631 1.00 2.48 C ATOM 1136 O THR A 77 -15.588 -5.266 -2.732 1.00 2.97 O ATOM 1137 CB THR A 77 -14.040 -6.309 -0.522 1.00 2.81 C ATOM 1138 OG1 THR A 77 -13.721 -6.157 0.868 1.00 2.97 O ATOM 1139 CG2 THR A 77 -13.266 -7.489 -1.087 1.00 3.72 C ATOM 0 H THR A 77 -14.781 -4.013 0.197 1.00 1.64 H new ATOM 0 HA THR A 77 -12.611 -5.007 -1.416 1.00 2.31 H new ATOM 0 HB THR A 77 -15.107 -6.499 -0.641 1.00 2.81 H new ATOM 0 HG1 THR A 77 -13.945 -6.982 1.347 1.00 2.97 H new ATOM 0 HG21 THR A 77 -13.528 -8.393 -0.537 1.00 3.72 H new ATOM 0 HG22 THR A 77 -13.517 -7.619 -2.140 1.00 3.72 H new ATOM 0 HG23 THR A 77 -12.196 -7.303 -0.990 1.00 3.72 H new ATOM 1147 N ALA A 78 -13.648 -4.586 -3.658 1.00 2.40 N ATOM 1148 CA ALA A 78 -14.205 -4.348 -4.989 1.00 2.70 C ATOM 1149 C ALA A 78 -14.416 -5.643 -5.774 1.00 3.29 C ATOM 1150 O ALA A 78 -14.507 -5.623 -7.004 1.00 3.65 O ATOM 1151 CB ALA A 78 -13.292 -3.405 -5.759 1.00 2.50 C ATOM 0 H ALA A 78 -12.643 -4.423 -3.594 1.00 2.40 H new ATOM 0 HA ALA A 78 -15.187 -3.893 -4.862 1.00 2.70 H new ATOM 0 HB1 ALA A 78 -13.706 -3.227 -6.751 1.00 2.50 H new ATOM 0 HB2 ALA A 78 -13.212 -2.459 -5.224 1.00 2.50 H new ATOM 0 HB3 ALA A 78 -12.303 -3.853 -5.854 1.00 2.50 H new ATOM 1157 N GLY A 79 -14.511 -6.758 -5.072 1.00 3.82 N ATOM 1158 CA GLY A 79 -14.739 -8.025 -5.729 1.00 4.60 C ATOM 1159 C GLY A 79 -14.007 -9.155 -5.051 1.00 4.97 C ATOM 1160 O GLY A 79 -13.757 -9.105 -3.847 1.00 5.36 O ATOM 0 H GLY A 79 -14.434 -6.809 -4.056 1.00 3.82 H new ATOM 0 HA2 GLY A 79 -15.807 -8.240 -5.739 1.00 4.60 H new ATOM 0 HA3 GLY A 79 -14.417 -7.957 -6.768 1.00 4.60 H new ATOM 1164 N ALA A 80 -13.654 -10.164 -5.829 1.00 5.28 N ATOM 1165 CA ALA A 80 -12.966 -11.335 -5.310 1.00 6.03 C ATOM 1166 C ALA A 80 -11.848 -11.749 -6.254 1.00 6.50 C ATOM 1167 O ALA A 80 -11.963 -11.584 -7.471 1.00 6.57 O ATOM 1168 CB ALA A 80 -13.948 -12.480 -5.116 1.00 6.59 C ATOM 0 H ALA A 80 -13.835 -10.196 -6.832 1.00 5.28 H new ATOM 0 HA ALA A 80 -12.530 -11.085 -4.343 1.00 6.03 H new ATOM 0 HB1 ALA A 80 -13.420 -13.350 -4.727 1.00 6.59 H new ATOM 0 HB2 ALA A 80 -14.722 -12.180 -4.410 1.00 6.59 H new ATOM 0 HB3 ALA A 80 -14.407 -12.732 -6.072 1.00 6.59 H new ATOM 1174 N LYS A 81 -10.773 -12.283 -5.693 1.00 7.15 N ATOM 1175 CA LYS A 81 -9.638 -12.717 -6.492 1.00 7.96 C ATOM 1176 C LYS A 81 -9.602 -14.236 -6.604 1.00 8.81 C ATOM 1177 O LYS A 81 -9.760 -14.943 -5.606 1.00 9.15 O ATOM 1178 CB LYS A 81 -8.319 -12.228 -5.886 1.00 8.47 C ATOM 1179 CG LYS A 81 -7.103 -12.717 -6.657 1.00 8.98 C ATOM 1180 CD LYS A 81 -5.803 -12.437 -5.927 1.00 9.63 C ATOM 1181 CE LYS A 81 -4.623 -13.035 -6.679 1.00 10.22 C ATOM 1182 NZ LYS A 81 -4.726 -14.518 -6.801 1.00 10.72 N ATOM 0 H LYS A 81 -10.663 -12.426 -4.689 1.00 7.15 H new ATOM 0 HA LYS A 81 -9.757 -12.285 -7.485 1.00 7.96 H new ATOM 0 HB2 LYS A 81 -8.316 -11.138 -5.864 1.00 8.47 H new ATOM 0 HB3 LYS A 81 -8.250 -12.568 -4.853 1.00 8.47 H new ATOM 0 HG2 LYS A 81 -7.194 -13.789 -6.832 1.00 8.98 H new ATOM 0 HG3 LYS A 81 -7.078 -12.235 -7.635 1.00 8.98 H new ATOM 0 HD2 LYS A 81 -5.665 -11.361 -5.820 1.00 9.63 H new ATOM 0 HD3 LYS A 81 -5.848 -12.854 -4.921 1.00 9.63 H new ATOM 0 HE2 LYS A 81 -4.567 -12.593 -7.674 1.00 10.22 H new ATOM 0 HE3 LYS A 81 -3.698 -12.778 -6.163 1.00 10.22 H new ATOM 0 HZ1 LYS A 81 -3.819 -14.903 -7.133 1.00 10.72 H new ATOM 0 HZ2 LYS A 81 -4.957 -14.927 -5.873 1.00 10.72 H new ATOM 0 HZ3 LYS A 81 -5.474 -14.759 -7.482 1.00 10.72 H new ATOM 1196 N PRO A 82 -9.412 -14.753 -7.823 1.00 9.38 N ATOM 1197 CA PRO A 82 -9.194 -16.179 -8.050 1.00 10.43 C ATOM 1198 C PRO A 82 -7.904 -16.653 -7.391 1.00 11.34 C ATOM 1199 O PRO A 82 -7.982 -17.484 -6.463 1.00 11.77 O ATOM 1200 CB PRO A 82 -9.100 -16.305 -9.574 1.00 10.82 C ATOM 1201 CG PRO A 82 -9.698 -15.049 -10.105 1.00 10.08 C ATOM 1202 CD PRO A 82 -9.406 -13.994 -9.079 1.00 9.29 C ATOM 1203 OXT PRO A 82 -6.818 -16.168 -7.782 1.00 11.76 O ATOM 0 HA PRO A 82 -9.989 -16.790 -7.623 1.00 10.43 H new ATOM 0 HB2 PRO A 82 -8.065 -16.416 -9.897 1.00 10.82 H new ATOM 0 HB3 PRO A 82 -9.641 -17.181 -9.931 1.00 10.82 H new ATOM 0 HG2 PRO A 82 -9.265 -14.787 -11.070 1.00 10.08 H new ATOM 0 HG3 PRO A 82 -10.772 -15.160 -10.257 1.00 10.08 H new ATOM 0 HD2 PRO A 82 -8.444 -13.512 -9.256 1.00 9.29 H new ATOM 0 HD3 PRO A 82 -10.161 -13.208 -9.080 1.00 9.29 H new TER 1211 PRO A 82