USER MOD reduce.3.24.130724 H: found=0, std=0, add=573, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 573 hydrogens (3 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 18 LYS NZ :NH3+ 148:sc= -1.53! (180deg=-2.96!) USER MOD Set 1.2: B 4 TYR OH : rot -87:sc= -0.0264 USER MOD Set 2.1: A 1 MET N :NH3+ 156:sc= 1.35 (180deg=0.91) USER MOD Set 2.2: A 50 GLN : amide:sc= -0.25 K(o=1.1,f=-5.3!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 10:sc= 0.93 USER MOD Single : A 6 LYS NZ :NH3+ -166:sc= 0.752 (180deg=0.594!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 70:sc= -0.399 USER MOD Single : A 16 GLN : amide:sc= -1.37! K(o=-1.4!,f=-0.3) USER MOD Single : A 19 SER OG : rot -112:sc= 1.31 USER MOD Single : A 24 THR OG1 : rot 93:sc= 1.34 USER MOD Single : A 25 MET CE :methyl 177:sc= -10.2! (180deg=-10.3!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 150:sc= -1.09 USER MOD Single : A 35 ASN : amide:sc= 0.542 K(o=0.54,f=-12!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -42:sc= 0.0399 USER MOD Single : A 38 ASN : amide:sc= -1.43! C(o=-1.4!,f=-12!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.76! C(o=-2.8!,f=-3.3!) USER MOD Single : A 57 TYR OH : rot 26:sc= 0.0907 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -98:sc= 1.24 (180deg=-1.12) USER MOD Single : B 3 SER OG : rot 180:sc= 0 USER MOD Single : B 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.538 -8.615 -2.320 1.00 4.72 N ATOM 2 CA MET A 1 -11.988 -8.844 -2.502 1.00 3.91 C ATOM 3 C MET A 1 -12.781 -7.871 -1.626 1.00 3.33 C ATOM 4 O MET A 1 -13.608 -8.288 -0.807 1.00 3.61 O ATOM 5 CB MET A 1 -12.350 -10.289 -2.137 1.00 4.55 C ATOM 6 CG MET A 1 -13.354 -10.929 -3.088 1.00 4.71 C ATOM 7 SD MET A 1 -14.877 -9.974 -3.251 1.00 4.13 S ATOM 8 CE MET A 1 -15.806 -11.016 -4.370 1.00 4.87 C ATOM 0 H1 MET A 1 -10.016 -9.481 -2.564 1.00 4.72 H new ATOM 0 H2 MET A 1 -10.229 -7.839 -2.939 1.00 4.72 H new ATOM 0 H3 MET A 1 -10.348 -8.364 -1.329 1.00 4.72 H new ATOM 0 HA MET A 1 -12.242 -8.674 -3.548 1.00 3.91 H new ATOM 0 HB2 MET A 1 -11.441 -10.890 -2.125 1.00 4.55 H new ATOM 0 HB3 MET A 1 -12.758 -10.308 -1.126 1.00 4.55 H new ATOM 0 HG2 MET A 1 -12.895 -11.042 -4.070 1.00 4.71 H new ATOM 0 HG3 MET A 1 -13.596 -11.931 -2.732 1.00 4.71 H new ATOM 0 HE1 MET A 1 -16.776 -10.561 -4.570 1.00 4.87 H new ATOM 0 HE2 MET A 1 -15.257 -11.126 -5.305 1.00 4.87 H new ATOM 0 HE3 MET A 1 -15.952 -11.997 -3.917 1.00 4.87 H new ATOM 20 N ASP A 2 -12.522 -6.577 -1.787 1.00 2.92 N ATOM 21 CA ASP A 2 -13.219 -5.558 -1.008 1.00 2.35 C ATOM 22 C ASP A 2 -13.705 -4.453 -1.929 1.00 1.49 C ATOM 23 O ASP A 2 -13.495 -4.508 -3.141 1.00 2.19 O ATOM 24 CB ASP A 2 -12.311 -4.964 0.086 1.00 3.12 C ATOM 25 CG ASP A 2 -13.088 -4.515 1.304 1.00 3.49 C ATOM 26 OD1 ASP A 2 -13.663 -3.402 1.284 1.00 3.74 O ATOM 27 OD2 ASP A 2 -13.126 -5.276 2.291 1.00 3.78 O ATOM 0 H ASP A 2 -11.837 -6.210 -2.447 1.00 2.92 H new ATOM 0 HA ASP A 2 -14.070 -6.031 -0.518 1.00 2.35 H new ATOM 0 HB2 ASP A 2 -11.573 -5.708 0.384 1.00 3.12 H new ATOM 0 HB3 ASP A 2 -11.762 -4.116 -0.323 1.00 3.12 H new ATOM 32 N GLU A 3 -14.356 -3.457 -1.354 1.00 1.10 N ATOM 33 CA GLU A 3 -14.868 -2.324 -2.138 1.00 1.61 C ATOM 34 C GLU A 3 -14.763 -1.036 -1.331 1.00 1.59 C ATOM 35 O GLU A 3 -15.756 -0.329 -1.153 1.00 2.54 O ATOM 36 CB GLU A 3 -16.342 -2.551 -2.589 1.00 2.55 C ATOM 37 CG GLU A 3 -16.487 -3.551 -3.720 1.00 3.11 C ATOM 38 CD GLU A 3 -17.930 -3.902 -3.997 1.00 3.06 C ATOM 39 OE1 GLU A 3 -18.513 -4.692 -3.224 1.00 2.92 O ATOM 40 OE2 GLU A 3 -18.494 -3.384 -4.982 1.00 3.62 O ATOM 0 H GLU A 3 -14.547 -3.401 -0.354 1.00 1.10 H new ATOM 0 HA GLU A 3 -14.255 -2.242 -3.035 1.00 1.61 H new ATOM 0 HB2 GLU A 3 -16.925 -2.895 -1.735 1.00 2.55 H new ATOM 0 HB3 GLU A 3 -16.768 -1.598 -2.902 1.00 2.55 H new ATOM 0 HG2 GLU A 3 -16.036 -3.141 -4.624 1.00 3.11 H new ATOM 0 HG3 GLU A 3 -15.936 -4.458 -3.472 1.00 3.11 H new ATOM 47 N THR A 4 -13.546 -0.736 -0.859 1.00 0.85 N ATOM 48 CA THR A 4 -13.272 0.461 -0.053 1.00 0.76 C ATOM 49 C THR A 4 -14.283 0.621 1.090 1.00 0.68 C ATOM 50 O THR A 4 -14.627 1.738 1.477 1.00 0.74 O ATOM 51 CB THR A 4 -13.257 1.757 -0.911 1.00 0.87 C ATOM 52 OG1 THR A 4 -14.543 1.995 -1.495 1.00 1.41 O ATOM 53 CG2 THR A 4 -12.211 1.691 -2.020 1.00 1.48 C ATOM 0 H THR A 4 -12.724 -1.316 -1.025 1.00 0.85 H new ATOM 0 HA THR A 4 -12.278 0.315 0.370 1.00 0.76 H new ATOM 0 HB THR A 4 -13.001 2.577 -0.239 1.00 0.87 H new ATOM 0 HG1 THR A 4 -15.197 1.375 -1.110 1.00 1.41 H new ATOM 0 HG21 THR A 4 -12.233 2.616 -2.596 1.00 1.48 H new ATOM 0 HG22 THR A 4 -11.222 1.561 -1.580 1.00 1.48 H new ATOM 0 HG23 THR A 4 -12.430 0.849 -2.677 1.00 1.48 H new ATOM 61 N GLY A 5 -14.734 -0.501 1.646 1.00 0.68 N ATOM 62 CA GLY A 5 -15.709 -0.459 2.724 1.00 0.70 C ATOM 63 C GLY A 5 -15.084 -0.718 4.076 1.00 0.66 C ATOM 64 O GLY A 5 -15.467 -1.662 4.768 1.00 0.77 O ATOM 0 H GLY A 5 -14.442 -1.438 1.370 1.00 0.68 H new ATOM 0 HA2 GLY A 5 -16.196 0.516 2.732 1.00 0.70 H new ATOM 0 HA3 GLY A 5 -16.485 -1.201 2.537 1.00 0.70 H new ATOM 68 N LYS A 6 -14.113 0.117 4.433 1.00 0.68 N ATOM 69 CA LYS A 6 -13.385 0.020 5.697 1.00 0.71 C ATOM 70 C LYS A 6 -12.242 1.017 5.686 1.00 0.50 C ATOM 71 O LYS A 6 -12.326 2.044 5.017 1.00 0.49 O ATOM 72 CB LYS A 6 -12.864 -1.407 5.942 1.00 0.88 C ATOM 73 CG LYS A 6 -11.914 -1.924 4.873 1.00 0.97 C ATOM 74 CD LYS A 6 -11.718 -3.433 4.954 1.00 1.03 C ATOM 75 CE LYS A 6 -12.997 -4.170 5.349 1.00 1.68 C ATOM 76 NZ LYS A 6 -14.087 -3.995 4.352 1.00 2.21 N ATOM 0 H LYS A 6 -13.804 0.891 3.845 1.00 0.68 H new ATOM 0 HA LYS A 6 -14.067 0.254 6.515 1.00 0.71 H new ATOM 0 HB2 LYS A 6 -12.356 -1.434 6.906 1.00 0.88 H new ATOM 0 HB3 LYS A 6 -13.715 -2.084 6.012 1.00 0.88 H new ATOM 0 HG2 LYS A 6 -12.302 -1.663 3.888 1.00 0.97 H new ATOM 0 HG3 LYS A 6 -10.949 -1.428 4.977 1.00 0.97 H new ATOM 0 HD2 LYS A 6 -11.373 -3.803 3.989 1.00 1.03 H new ATOM 0 HD3 LYS A 6 -10.936 -3.656 5.679 1.00 1.03 H new ATOM 0 HE2 LYS A 6 -12.780 -5.232 5.462 1.00 1.68 H new ATOM 0 HE3 LYS A 6 -13.336 -3.808 6.320 1.00 1.68 H new ATOM 0 HZ1 LYS A 6 -14.989 -4.305 4.766 1.00 2.21 H new ATOM 0 HZ2 LYS A 6 -14.155 -2.992 4.084 1.00 2.21 H new ATOM 0 HZ3 LYS A 6 -13.880 -4.566 3.508 1.00 2.21 H new ATOM 90 N GLU A 7 -11.202 0.709 6.434 1.00 0.40 N ATOM 91 CA GLU A 7 -10.020 1.558 6.529 1.00 0.30 C ATOM 92 C GLU A 7 -9.528 1.969 5.145 1.00 0.21 C ATOM 93 O GLU A 7 -9.205 1.116 4.316 1.00 0.27 O ATOM 94 CB GLU A 7 -8.904 0.811 7.249 1.00 0.41 C ATOM 95 CG GLU A 7 -8.532 1.384 8.608 1.00 0.62 C ATOM 96 CD GLU A 7 -8.593 2.894 8.650 1.00 0.89 C ATOM 97 OE1 GLU A 7 -7.642 3.545 8.174 1.00 1.75 O ATOM 98 OE2 GLU A 7 -9.581 3.438 9.180 1.00 1.62 O ATOM 0 H GLU A 7 -11.147 -0.140 6.997 1.00 0.40 H new ATOM 0 HA GLU A 7 -10.293 2.454 7.087 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.205 -0.229 7.378 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.017 0.810 6.615 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -9.204 0.978 9.364 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -7.525 1.059 8.870 1.00 0.62 H new ATOM 105 N LEU A 8 -9.481 3.267 4.892 1.00 0.28 N ATOM 106 CA LEU A 8 -9.034 3.759 3.603 1.00 0.22 C ATOM 107 C LEU A 8 -7.815 4.639 3.727 1.00 0.18 C ATOM 108 O LEU A 8 -7.623 5.349 4.717 1.00 0.23 O ATOM 109 CB LEU A 8 -10.150 4.521 2.908 1.00 0.25 C ATOM 110 CG LEU A 8 -11.341 3.650 2.550 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.527 4.485 2.084 1.00 0.38 C ATOM 112 CD2 LEU A 8 -10.958 2.619 1.498 1.00 0.32 C ATOM 0 H LEU A 8 -9.745 3.993 5.558 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.761 2.890 3.004 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.484 5.332 3.555 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.757 4.978 2.000 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.647 3.123 3.454 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.360 3.827 1.837 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.827 5.167 2.880 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.244 5.059 1.202 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.826 2.006 1.256 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.612 3.128 0.599 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.161 1.983 1.885 1.00 0.32 H new ATOM 124 N VAL A 9 -7.004 4.584 2.700 1.00 0.13 N ATOM 125 CA VAL A 9 -5.783 5.363 2.644 1.00 0.12 C ATOM 126 C VAL A 9 -5.644 6.067 1.315 1.00 0.11 C ATOM 127 O VAL A 9 -6.246 5.671 0.318 1.00 0.11 O ATOM 128 CB VAL A 9 -4.527 4.501 2.857 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.312 4.222 4.324 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.615 3.208 2.070 1.00 0.13 C ATOM 0 H VAL A 9 -7.167 4.001 1.879 1.00 0.13 H new ATOM 0 HA VAL A 9 -5.859 6.090 3.453 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.668 5.061 2.488 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.418 3.611 4.451 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.187 5.163 4.859 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.175 3.690 4.723 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.714 2.618 2.238 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.487 2.641 2.397 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.707 3.434 1.008 1.00 0.13 H new ATOM 140 N LEU A 10 -4.842 7.109 1.314 1.00 0.11 N ATOM 141 CA LEU A 10 -4.585 7.876 0.112 1.00 0.11 C ATOM 142 C LEU A 10 -3.171 7.612 -0.365 1.00 0.11 C ATOM 143 O LEU A 10 -2.241 7.589 0.443 1.00 0.12 O ATOM 144 CB LEU A 10 -4.763 9.371 0.378 1.00 0.13 C ATOM 145 CG LEU A 10 -4.399 10.280 -0.795 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.609 10.501 -1.689 1.00 0.16 C ATOM 147 CD2 LEU A 10 -3.845 11.602 -0.295 1.00 0.18 C ATOM 0 H LEU A 10 -4.351 7.448 2.141 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.297 7.571 -0.655 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.801 9.555 0.653 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.152 9.648 1.237 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.623 9.792 -1.385 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.334 11.150 -2.520 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.955 9.543 -2.077 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.407 10.968 -1.112 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.592 12.235 -1.145 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.594 12.102 0.319 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -2.951 11.420 0.301 1.00 0.18 H new ATOM 159 N ALA A 11 -3.008 7.390 -1.660 1.00 0.11 N ATOM 160 CA ALA A 11 -1.689 7.151 -2.220 1.00 0.12 C ATOM 161 C ALA A 11 -0.968 8.480 -2.436 1.00 0.12 C ATOM 162 O ALA A 11 -1.315 9.243 -3.345 1.00 0.14 O ATOM 163 CB ALA A 11 -1.798 6.382 -3.529 1.00 0.13 C ATOM 0 H ALA A 11 -3.769 7.371 -2.339 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.111 6.548 -1.519 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.801 6.211 -3.935 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.285 5.424 -3.349 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.386 6.959 -4.242 1.00 0.13 H new ATOM 169 N LEU A 12 0.019 8.758 -1.591 1.00 0.13 N ATOM 170 CA LEU A 12 0.781 9.999 -1.658 1.00 0.14 C ATOM 171 C LEU A 12 1.706 10.060 -2.867 1.00 0.15 C ATOM 172 O LEU A 12 1.908 11.127 -3.438 1.00 0.19 O ATOM 173 CB LEU A 12 1.612 10.179 -0.392 1.00 0.16 C ATOM 174 CG LEU A 12 0.831 10.686 0.817 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.109 9.616 1.333 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.780 11.142 1.919 1.00 0.21 C ATOM 0 H LEU A 12 0.313 8.131 -0.842 1.00 0.13 H new ATOM 0 HA LEU A 12 0.051 10.803 -1.754 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.071 9.224 -0.136 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.423 10.876 -0.602 1.00 0.16 H new ATOM 0 HG LEU A 12 0.235 11.543 0.502 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.656 9.997 2.195 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.814 9.341 0.548 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.466 8.738 1.628 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.203 11.500 2.772 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.406 10.305 2.230 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.412 11.948 1.545 1.00 0.21 H new ATOM 188 N TYR A 13 2.284 8.935 -3.242 1.00 0.15 N ATOM 189 CA TYR A 13 3.206 8.907 -4.370 1.00 0.17 C ATOM 190 C TYR A 13 2.971 7.669 -5.217 1.00 0.16 C ATOM 191 O TYR A 13 2.224 6.775 -4.824 1.00 0.16 O ATOM 192 CB TYR A 13 4.665 8.921 -3.884 1.00 0.19 C ATOM 193 CG TYR A 13 4.891 9.659 -2.580 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.062 11.039 -2.557 1.00 0.20 C ATOM 195 CD2 TYR A 13 4.929 8.975 -1.372 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.267 11.713 -1.367 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.133 9.641 -0.180 1.00 0.19 C ATOM 198 CZ TYR A 13 5.300 11.009 -0.181 1.00 0.21 C ATOM 199 OH TYR A 13 5.497 11.676 1.009 1.00 0.24 O ATOM 0 H TYR A 13 2.136 8.033 -2.789 1.00 0.15 H new ATOM 0 HA TYR A 13 3.024 9.797 -4.972 1.00 0.17 H new ATOM 0 HB2 TYR A 13 5.005 7.892 -3.767 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.286 9.376 -4.656 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.034 11.593 -3.484 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.797 7.903 -1.365 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.401 12.785 -1.366 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.162 9.092 0.750 1.00 0.19 H new ATOM 0 HH TYR A 13 5.492 11.033 1.749 1.00 0.24 H new ATOM 209 N ASP A 14 3.608 7.624 -6.378 1.00 0.17 N ATOM 210 CA ASP A 14 3.488 6.487 -7.264 1.00 0.17 C ATOM 211 C ASP A 14 4.425 5.393 -6.794 1.00 0.16 C ATOM 212 O ASP A 14 5.579 5.645 -6.445 1.00 0.21 O ATOM 213 CB ASP A 14 3.806 6.867 -8.722 1.00 0.23 C ATOM 214 CG ASP A 14 5.241 7.311 -8.929 1.00 1.05 C ATOM 215 OD1 ASP A 14 5.550 8.488 -8.648 1.00 2.02 O ATOM 216 OD2 ASP A 14 6.067 6.490 -9.383 1.00 1.06 O ATOM 0 H ASP A 14 4.214 8.367 -6.725 1.00 0.17 H new ATOM 0 HA ASP A 14 2.457 6.134 -7.237 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.602 6.011 -9.366 1.00 0.23 H new ATOM 0 HB3 ASP A 14 3.137 7.668 -9.035 1.00 0.23 H new ATOM 221 N TYR A 15 3.916 4.188 -6.752 1.00 0.13 N ATOM 222 CA TYR A 15 4.704 3.049 -6.327 1.00 0.12 C ATOM 223 C TYR A 15 4.444 1.857 -7.233 1.00 0.14 C ATOM 224 O TYR A 15 3.311 1.626 -7.654 1.00 0.18 O ATOM 225 CB TYR A 15 4.387 2.668 -4.879 1.00 0.13 C ATOM 226 CG TYR A 15 5.088 1.404 -4.440 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.465 1.383 -4.276 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.380 0.230 -4.217 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.119 0.230 -3.896 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.027 -0.930 -3.838 1.00 0.26 C ATOM 231 CZ TYR A 15 6.396 -0.925 -3.679 1.00 0.29 C ATOM 232 OH TYR A 15 7.046 -2.076 -3.303 1.00 0.37 O ATOM 0 H TYR A 15 2.954 3.965 -7.008 1.00 0.13 H new ATOM 0 HA TYR A 15 5.755 3.331 -6.391 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.678 3.487 -4.221 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.310 2.538 -4.770 1.00 0.13 H new ATOM 0 HD1 TYR A 15 7.034 2.284 -4.449 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.307 0.224 -4.342 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.191 0.231 -3.769 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.464 -1.835 -3.667 1.00 0.26 H new ATOM 0 HH TYR A 15 7.378 -1.980 -2.386 1.00 0.37 H new ATOM 242 N GLN A 16 5.493 1.104 -7.519 1.00 0.14 N ATOM 243 CA GLN A 16 5.379 -0.073 -8.359 1.00 0.18 C ATOM 244 C GLN A 16 5.809 -1.295 -7.564 1.00 0.16 C ATOM 245 O GLN A 16 6.806 -1.247 -6.841 1.00 0.18 O ATOM 246 CB GLN A 16 6.237 0.074 -9.617 1.00 0.25 C ATOM 247 CG GLN A 16 6.005 -1.025 -10.641 1.00 0.65 C ATOM 248 CD GLN A 16 5.653 -0.488 -12.017 1.00 0.91 C ATOM 249 OE1 GLN A 16 5.980 -1.099 -13.034 1.00 1.25 O ATOM 250 NE2 GLN A 16 4.984 0.656 -12.061 1.00 1.92 N ATOM 0 H GLN A 16 6.437 1.289 -7.179 1.00 0.14 H new ATOM 0 HA GLN A 16 4.342 -0.189 -8.674 1.00 0.18 H new ATOM 0 HB2 GLN A 16 6.029 1.039 -10.078 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.289 0.077 -9.331 1.00 0.25 H new ATOM 0 HG2 GLN A 16 6.902 -1.640 -10.715 1.00 0.65 H new ATOM 0 HG3 GLN A 16 5.201 -1.674 -10.294 1.00 0.65 H new ATOM 0 HE21 GLN A 16 4.731 1.133 -11.195 1.00 1.92 H new ATOM 0 HE22 GLN A 16 4.722 1.059 -12.961 1.00 1.92 H new ATOM 259 N GLU A 17 5.049 -2.369 -7.680 1.00 0.16 N ATOM 260 CA GLU A 17 5.346 -3.598 -6.959 1.00 0.17 C ATOM 261 C GLU A 17 6.701 -4.167 -7.366 1.00 0.19 C ATOM 262 O GLU A 17 7.068 -4.128 -8.540 1.00 0.24 O ATOM 263 CB GLU A 17 4.258 -4.635 -7.224 1.00 0.19 C ATOM 264 CG GLU A 17 4.072 -4.965 -8.696 1.00 0.25 C ATOM 265 CD GLU A 17 2.668 -5.420 -9.017 1.00 0.31 C ATOM 266 OE1 GLU A 17 2.347 -6.597 -8.772 1.00 0.56 O ATOM 267 OE2 GLU A 17 1.875 -4.600 -9.523 1.00 0.41 O ATOM 0 H GLU A 17 4.218 -2.417 -8.269 1.00 0.16 H new ATOM 0 HA GLU A 17 5.378 -3.361 -5.895 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.502 -5.550 -6.684 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.314 -4.269 -6.821 1.00 0.19 H new ATOM 0 HG2 GLU A 17 4.311 -4.086 -9.294 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.777 -5.746 -8.981 1.00 0.25 H new ATOM 274 N LYS A 18 7.447 -4.680 -6.399 1.00 0.23 N ATOM 275 CA LYS A 18 8.749 -5.265 -6.695 1.00 0.27 C ATOM 276 C LYS A 18 8.669 -6.783 -6.581 1.00 0.36 C ATOM 277 O LYS A 18 9.183 -7.511 -7.430 1.00 0.47 O ATOM 278 CB LYS A 18 9.824 -4.727 -5.747 1.00 0.33 C ATOM 279 CG LYS A 18 9.902 -3.201 -5.695 1.00 0.32 C ATOM 280 CD LYS A 18 10.859 -2.715 -4.608 1.00 0.43 C ATOM 281 CE LYS A 18 10.234 -2.789 -3.214 1.00 0.53 C ATOM 282 NZ LYS A 18 9.992 -4.190 -2.786 1.00 0.63 N ATOM 0 H LYS A 18 7.179 -4.704 -5.415 1.00 0.23 H new ATOM 0 HA LYS A 18 9.025 -4.989 -7.713 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.630 -5.105 -4.743 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.793 -5.120 -6.054 1.00 0.33 H new ATOM 0 HG2 LYS A 18 10.229 -2.821 -6.663 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.908 -2.793 -5.512 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.767 -3.317 -4.630 1.00 0.43 H new ATOM 0 HD3 LYS A 18 11.153 -1.687 -4.818 1.00 0.43 H new ATOM 0 HE2 LYS A 18 10.891 -2.299 -2.496 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.292 -2.241 -3.210 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 10.098 -4.261 -1.754 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.028 -4.474 -3.056 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.680 -4.818 -3.248 1.00 0.63 H new ATOM 296 N SER A 19 8.004 -7.254 -5.534 1.00 0.38 N ATOM 297 CA SER A 19 7.853 -8.679 -5.301 1.00 0.47 C ATOM 298 C SER A 19 6.393 -9.081 -5.507 1.00 0.34 C ATOM 299 O SER A 19 5.520 -8.215 -5.616 1.00 0.25 O ATOM 300 CB SER A 19 8.321 -9.032 -3.880 1.00 0.62 C ATOM 301 OG SER A 19 7.324 -8.744 -2.913 1.00 0.71 O ATOM 0 H SER A 19 7.559 -6.664 -4.831 1.00 0.38 H new ATOM 0 HA SER A 19 8.470 -9.230 -6.011 1.00 0.47 H new ATOM 0 HB2 SER A 19 8.578 -10.090 -3.834 1.00 0.62 H new ATOM 0 HB3 SER A 19 9.227 -8.473 -3.646 1.00 0.62 H new ATOM 0 HG SER A 19 7.624 -8.005 -2.343 1.00 0.71 H new ATOM 307 N PRO A 20 6.105 -10.398 -5.577 1.00 0.41 N ATOM 308 CA PRO A 20 4.740 -10.913 -5.760 1.00 0.39 C ATOM 309 C PRO A 20 3.809 -10.568 -4.595 1.00 0.30 C ATOM 310 O PRO A 20 2.600 -10.802 -4.668 1.00 0.37 O ATOM 311 CB PRO A 20 4.945 -12.432 -5.843 1.00 0.49 C ATOM 312 CG PRO A 20 6.363 -12.594 -6.247 1.00 0.62 C ATOM 313 CD PRO A 20 7.077 -11.502 -5.520 1.00 0.58 C ATOM 0 HA PRO A 20 4.262 -10.477 -6.637 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.748 -12.912 -4.884 1.00 0.49 H new ATOM 0 HB3 PRO A 20 4.271 -12.884 -6.570 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.747 -13.575 -5.969 1.00 0.62 H new ATOM 0 HG3 PRO A 20 6.483 -12.499 -7.326 1.00 0.62 H new ATOM 0 HD2 PRO A 20 7.313 -11.783 -4.494 1.00 0.58 H new ATOM 0 HD3 PRO A 20 8.018 -11.240 -6.003 1.00 0.58 H new ATOM 321 N ALA A 21 4.368 -10.007 -3.527 1.00 0.24 N ATOM 322 CA ALA A 21 3.582 -9.640 -2.360 1.00 0.24 C ATOM 323 C ALA A 21 3.321 -8.146 -2.336 1.00 0.19 C ATOM 324 O ALA A 21 2.832 -7.609 -1.352 1.00 0.30 O ATOM 325 CB ALA A 21 4.283 -10.067 -1.081 1.00 0.39 C ATOM 0 H ALA A 21 5.363 -9.798 -3.448 1.00 0.24 H new ATOM 0 HA ALA A 21 2.626 -10.160 -2.423 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.677 -9.782 -0.221 1.00 0.39 H new ATOM 0 HB2 ALA A 21 4.421 -11.148 -1.085 1.00 0.39 H new ATOM 0 HB3 ALA A 21 5.255 -9.577 -1.018 1.00 0.39 H new ATOM 331 N GLU A 22 3.644 -7.479 -3.428 1.00 0.22 N ATOM 332 CA GLU A 22 3.449 -6.039 -3.527 1.00 0.16 C ATOM 333 C GLU A 22 2.444 -5.713 -4.621 1.00 0.13 C ATOM 334 O GLU A 22 2.227 -6.515 -5.530 1.00 0.17 O ATOM 335 CB GLU A 22 4.774 -5.323 -3.824 1.00 0.22 C ATOM 336 CG GLU A 22 5.620 -5.031 -2.593 1.00 0.20 C ATOM 337 CD GLU A 22 7.016 -5.585 -2.715 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.706 -5.219 -3.682 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.429 -6.384 -1.855 1.00 0.66 O ATOM 0 H GLU A 22 4.043 -7.909 -4.262 1.00 0.22 H new ATOM 0 HA GLU A 22 3.067 -5.689 -2.568 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.356 -5.934 -4.514 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.559 -4.384 -4.334 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.671 -3.953 -2.437 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.138 -5.458 -1.714 1.00 0.20 H new ATOM 346 N VAL A 23 1.826 -4.544 -4.522 1.00 0.10 N ATOM 347 CA VAL A 23 0.867 -4.094 -5.520 1.00 0.10 C ATOM 348 C VAL A 23 1.222 -2.688 -5.980 1.00 0.11 C ATOM 349 O VAL A 23 1.853 -1.925 -5.247 1.00 0.18 O ATOM 350 CB VAL A 23 -0.597 -4.134 -5.010 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.173 -5.533 -5.121 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.705 -3.621 -3.583 1.00 0.11 C ATOM 0 H VAL A 23 1.973 -3.887 -3.756 1.00 0.10 H new ATOM 0 HA VAL A 23 0.928 -4.788 -6.359 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.182 -3.471 -5.647 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.200 -5.533 -4.757 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.157 -5.851 -6.163 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.576 -6.221 -4.523 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.745 -3.664 -3.259 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.095 -4.241 -2.926 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.353 -2.590 -3.539 1.00 0.11 H new ATOM 362 N THR A 24 0.837 -2.359 -7.199 1.00 0.13 N ATOM 363 CA THR A 24 1.129 -1.053 -7.768 1.00 0.13 C ATOM 364 C THR A 24 0.023 -0.048 -7.440 1.00 0.14 C ATOM 365 O THR A 24 -1.156 -0.399 -7.408 1.00 0.19 O ATOM 366 CB THR A 24 1.308 -1.163 -9.298 1.00 0.16 C ATOM 367 OG1 THR A 24 2.394 -2.056 -9.591 1.00 0.21 O ATOM 368 CG2 THR A 24 1.579 0.193 -9.942 1.00 0.17 C ATOM 0 H THR A 24 0.318 -2.981 -7.819 1.00 0.13 H new ATOM 0 HA THR A 24 2.058 -0.694 -7.325 1.00 0.13 H new ATOM 0 HB THR A 24 0.377 -1.548 -9.713 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.046 -2.963 -9.722 1.00 0.21 H new ATOM 0 HG21 THR A 24 1.698 0.067 -11.018 1.00 0.17 H new ATOM 0 HG22 THR A 24 0.742 0.863 -9.745 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.491 0.619 -9.523 1.00 0.17 H new ATOM 376 N MET A 25 0.417 1.196 -7.189 1.00 0.14 N ATOM 377 CA MET A 25 -0.529 2.261 -6.873 1.00 0.15 C ATOM 378 C MET A 25 -0.056 3.577 -7.480 1.00 0.15 C ATOM 379 O MET A 25 1.135 3.756 -7.750 1.00 0.18 O ATOM 380 CB MET A 25 -0.691 2.423 -5.357 1.00 0.18 C ATOM 381 CG MET A 25 0.562 2.936 -4.656 1.00 0.20 C ATOM 382 SD MET A 25 0.243 3.581 -3.001 1.00 0.30 S ATOM 383 CE MET A 25 -0.862 2.337 -2.347 1.00 0.56 C ATOM 0 H MET A 25 1.393 1.493 -7.198 1.00 0.14 H new ATOM 0 HA MET A 25 -1.496 1.990 -7.297 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.513 3.111 -5.160 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.969 1.461 -4.926 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.289 2.127 -4.589 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.014 3.721 -5.263 1.00 0.20 H new ATOM 0 HE1 MET A 25 -1.103 2.573 -1.310 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.778 2.318 -2.937 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.379 1.361 -2.394 1.00 0.56 H new ATOM 393 N LYS A 26 -0.990 4.490 -7.698 1.00 0.17 N ATOM 394 CA LYS A 26 -0.662 5.793 -8.267 1.00 0.19 C ATOM 395 C LYS A 26 -1.140 6.909 -7.350 1.00 0.18 C ATOM 396 O LYS A 26 -2.157 6.768 -6.670 1.00 0.19 O ATOM 397 CB LYS A 26 -1.281 5.970 -9.665 1.00 0.23 C ATOM 398 CG LYS A 26 -0.795 4.956 -10.694 1.00 0.43 C ATOM 399 CD LYS A 26 -1.717 3.750 -10.773 1.00 0.70 C ATOM 400 CE LYS A 26 -1.207 2.721 -11.768 1.00 1.43 C ATOM 401 NZ LYS A 26 -2.165 1.599 -11.950 1.00 2.63 N ATOM 0 H LYS A 26 -1.980 4.356 -7.491 1.00 0.17 H new ATOM 0 HA LYS A 26 0.422 5.844 -8.364 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.365 5.896 -9.582 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -1.056 6.974 -10.026 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.733 5.432 -11.673 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.212 4.628 -10.435 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -1.804 3.292 -9.788 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -2.717 4.074 -11.063 1.00 0.70 H new ATOM 0 HE2 LYS A 26 -1.027 3.204 -12.729 1.00 1.43 H new ATOM 0 HE3 LYS A 26 -0.250 2.328 -11.425 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 -1.778 0.920 -12.636 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 -2.317 1.121 -11.039 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 -3.071 1.969 -12.302 1.00 2.63 H new ATOM 415 N LYS A 27 -0.394 8.009 -7.328 1.00 0.20 N ATOM 416 CA LYS A 27 -0.744 9.164 -6.500 1.00 0.21 C ATOM 417 C LYS A 27 -2.144 9.659 -6.848 1.00 0.20 C ATOM 418 O LYS A 27 -2.455 9.897 -8.017 1.00 0.23 O ATOM 419 CB LYS A 27 0.291 10.295 -6.679 1.00 0.28 C ATOM 420 CG LYS A 27 -0.275 11.705 -6.542 1.00 0.30 C ATOM 421 CD LYS A 27 -0.315 12.165 -5.096 1.00 0.43 C ATOM 422 CE LYS A 27 -0.640 13.646 -4.996 1.00 0.98 C ATOM 423 NZ LYS A 27 -0.253 14.223 -3.681 1.00 1.29 N ATOM 0 H LYS A 27 0.459 8.127 -7.874 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.735 8.856 -5.454 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.084 10.163 -5.943 1.00 0.28 H new ATOM 0 HB3 LYS A 27 0.750 10.196 -7.663 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.332 12.397 -7.126 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -1.282 11.733 -6.959 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -1.062 11.589 -4.550 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.647 11.969 -4.623 1.00 0.43 H new ATOM 0 HE2 LYS A 27 -0.124 14.183 -5.792 1.00 0.98 H new ATOM 0 HE3 LYS A 27 -1.709 13.792 -5.154 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 -0.494 15.234 -3.661 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 -0.764 13.730 -2.921 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 0.771 14.109 -3.540 1.00 1.29 H new ATOM 437 N GLY A 28 -2.984 9.794 -5.834 1.00 0.21 N ATOM 438 CA GLY A 28 -4.346 10.260 -6.060 1.00 0.23 C ATOM 439 C GLY A 28 -5.366 9.142 -5.975 1.00 0.23 C ATOM 440 O GLY A 28 -6.565 9.376 -6.145 1.00 0.29 O ATOM 0 H GLY A 28 -2.754 9.592 -4.861 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.591 11.027 -5.325 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.407 10.729 -7.042 1.00 0.23 H new ATOM 444 N ASP A 29 -4.900 7.929 -5.716 1.00 0.21 N ATOM 445 CA ASP A 29 -5.783 6.777 -5.618 1.00 0.22 C ATOM 446 C ASP A 29 -6.127 6.478 -4.170 1.00 0.19 C ATOM 447 O ASP A 29 -5.332 6.742 -3.264 1.00 0.20 O ATOM 448 CB ASP A 29 -5.134 5.541 -6.243 1.00 0.24 C ATOM 449 CG ASP A 29 -6.034 4.860 -7.255 1.00 0.46 C ATOM 450 OD1 ASP A 29 -7.148 4.434 -6.883 1.00 0.77 O ATOM 451 OD2 ASP A 29 -5.626 4.747 -8.431 1.00 0.80 O ATOM 0 H ASP A 29 -3.913 7.717 -5.570 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.697 7.019 -6.161 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -4.202 5.830 -6.728 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.877 4.832 -5.456 1.00 0.24 H new ATOM 456 N ILE A 30 -7.314 5.936 -3.958 1.00 0.19 N ATOM 457 CA ILE A 30 -7.767 5.579 -2.628 1.00 0.18 C ATOM 458 C ILE A 30 -7.655 4.066 -2.465 1.00 0.17 C ATOM 459 O ILE A 30 -8.317 3.298 -3.167 1.00 0.23 O ATOM 460 CB ILE A 30 -9.224 6.064 -2.364 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.260 7.549 -1.954 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.896 5.220 -1.290 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.585 8.492 -2.931 1.00 0.22 C ATOM 0 H ILE A 30 -7.986 5.733 -4.698 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.136 6.077 -1.892 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.772 5.950 -3.299 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.300 7.854 -1.835 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.783 7.655 -0.980 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.911 5.581 -1.126 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.928 4.179 -1.612 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.330 5.295 -0.361 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.660 9.514 -2.560 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.535 8.219 -3.034 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.075 8.421 -3.902 1.00 0.22 H new ATOM 475 N LEU A 31 -6.786 3.649 -1.565 1.00 0.15 N ATOM 476 CA LEU A 31 -6.549 2.234 -1.323 1.00 0.15 C ATOM 477 C LEU A 31 -7.296 1.767 -0.084 1.00 0.14 C ATOM 478 O LEU A 31 -7.539 2.548 0.836 1.00 0.17 O ATOM 479 CB LEU A 31 -5.051 1.976 -1.127 1.00 0.16 C ATOM 480 CG LEU A 31 -4.203 1.786 -2.394 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.404 0.402 -2.978 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.488 2.857 -3.440 1.00 0.18 C ATOM 0 H LEU A 31 -6.227 4.273 -0.984 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.910 1.679 -2.189 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.635 2.811 -0.563 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.939 1.086 -0.508 1.00 0.16 H new ATOM 0 HG LEU A 31 -3.159 1.890 -2.098 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.793 0.293 -3.874 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -4.110 -0.349 -2.244 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.454 0.265 -3.236 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.866 2.683 -4.318 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.539 2.816 -3.726 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -4.263 3.840 -3.025 1.00 0.18 H new ATOM 494 N THR A 32 -7.665 0.499 -0.069 1.00 0.16 N ATOM 495 CA THR A 32 -8.351 -0.084 1.072 1.00 0.16 C ATOM 496 C THR A 32 -7.346 -0.819 1.947 1.00 0.14 C ATOM 497 O THR A 32 -6.620 -1.688 1.464 1.00 0.15 O ATOM 498 CB THR A 32 -9.460 -1.064 0.643 1.00 0.19 C ATOM 499 OG1 THR A 32 -10.314 -0.448 -0.329 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.286 -1.503 1.844 1.00 0.20 C ATOM 0 H THR A 32 -7.500 -0.151 -0.838 1.00 0.16 H new ATOM 0 HA THR A 32 -8.819 0.730 1.626 1.00 0.16 H new ATOM 0 HB THR A 32 -8.987 -1.942 0.204 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.675 -1.134 -0.929 1.00 0.27 H new ATOM 0 HG21 THR A 32 -11.063 -2.194 1.518 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.640 -1.999 2.568 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.747 -0.631 2.307 1.00 0.20 H new ATOM 508 N LEU A 33 -7.298 -0.465 3.222 1.00 0.13 N ATOM 509 CA LEU A 33 -6.365 -1.089 4.150 1.00 0.12 C ATOM 510 C LEU A 33 -6.807 -2.494 4.511 1.00 0.13 C ATOM 511 O LEU A 33 -7.924 -2.710 4.984 1.00 0.20 O ATOM 512 CB LEU A 33 -6.229 -0.264 5.424 1.00 0.13 C ATOM 513 CG LEU A 33 -4.947 0.553 5.549 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.930 1.280 6.882 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.711 -0.327 5.412 1.00 0.13 C ATOM 0 H LEU A 33 -7.894 0.251 3.639 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.398 -1.139 3.649 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -7.079 0.416 5.487 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.294 -0.937 6.279 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.926 1.281 4.738 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -4.013 1.862 6.967 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.790 1.947 6.944 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -4.975 0.553 7.693 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.815 0.287 5.506 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.715 -1.085 6.195 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.717 -0.813 4.437 1.00 0.13 H new ATOM 527 N LEU A 34 -5.922 -3.443 4.286 1.00 0.13 N ATOM 528 CA LEU A 34 -6.197 -4.829 4.594 1.00 0.14 C ATOM 529 C LEU A 34 -5.434 -5.236 5.851 1.00 0.16 C ATOM 530 O LEU A 34 -5.953 -5.967 6.694 1.00 0.19 O ATOM 531 CB LEU A 34 -5.807 -5.722 3.413 1.00 0.15 C ATOM 532 CG LEU A 34 -6.379 -5.292 2.058 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.919 -6.239 0.962 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.900 -5.231 2.101 1.00 0.20 C ATOM 0 H LEU A 34 -4.998 -3.276 3.887 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.265 -4.951 4.775 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.720 -5.747 3.340 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.136 -6.740 3.623 1.00 0.15 H new ATOM 0 HG LEU A 34 -6.005 -4.292 1.837 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.334 -5.919 0.006 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.830 -6.229 0.906 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.262 -7.249 1.186 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -8.279 -4.923 1.127 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.297 -6.215 2.351 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.214 -4.511 2.857 1.00 0.20 H new ATOM 546 N ASN A 35 -4.207 -4.735 5.979 1.00 0.15 N ATOM 547 CA ASN A 35 -3.365 -5.039 7.136 1.00 0.17 C ATOM 548 C ASN A 35 -2.304 -3.953 7.325 1.00 0.16 C ATOM 549 O ASN A 35 -1.580 -3.614 6.386 1.00 0.24 O ATOM 550 CB ASN A 35 -2.697 -6.409 6.958 1.00 0.20 C ATOM 551 CG ASN A 35 -2.069 -6.943 8.237 1.00 0.26 C ATOM 552 OD1 ASN A 35 -1.489 -6.194 9.021 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.185 -8.244 8.458 1.00 0.56 N ATOM 0 H ASN A 35 -3.772 -4.116 5.295 1.00 0.15 H new ATOM 0 HA ASN A 35 -3.994 -5.067 8.026 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.438 -7.123 6.600 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -1.929 -6.334 6.188 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -1.786 -8.656 9.302 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -2.673 -8.834 7.785 1.00 0.56 H new ATOM 560 N SER A 36 -2.215 -3.419 8.540 1.00 0.17 N ATOM 561 CA SER A 36 -1.253 -2.378 8.860 1.00 0.17 C ATOM 562 C SER A 36 -0.449 -2.751 10.110 1.00 0.21 C ATOM 563 O SER A 36 -0.061 -1.886 10.895 1.00 0.26 O ATOM 564 CB SER A 36 -1.976 -1.042 9.070 1.00 0.21 C ATOM 565 OG SER A 36 -3.124 -1.193 9.892 1.00 0.29 O ATOM 0 H SER A 36 -2.806 -3.696 9.324 1.00 0.17 H new ATOM 0 HA SER A 36 -0.559 -2.277 8.025 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.293 -0.326 9.526 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.271 -0.631 8.104 1.00 0.21 H new ATOM 0 HG SER A 36 -3.560 -0.323 10.007 1.00 0.29 H new ATOM 571 N THR A 37 -0.196 -4.050 10.286 1.00 0.23 N ATOM 572 CA THR A 37 0.559 -4.545 11.435 1.00 0.30 C ATOM 573 C THR A 37 2.045 -4.180 11.322 1.00 0.28 C ATOM 574 O THR A 37 2.820 -4.353 12.265 1.00 0.32 O ATOM 575 CB THR A 37 0.393 -6.074 11.592 1.00 0.36 C ATOM 576 OG1 THR A 37 0.744 -6.480 12.922 1.00 0.44 O ATOM 577 CG2 THR A 37 1.237 -6.845 10.583 1.00 0.37 C ATOM 0 H THR A 37 -0.505 -4.779 9.643 1.00 0.23 H new ATOM 0 HA THR A 37 0.155 -4.061 12.324 1.00 0.30 H new ATOM 0 HB THR A 37 -0.655 -6.306 11.402 1.00 0.36 H new ATOM 0 HG1 THR A 37 1.554 -6.007 13.205 1.00 0.44 H new ATOM 0 HG21 THR A 37 1.091 -7.915 10.728 1.00 0.37 H new ATOM 0 HG22 THR A 37 0.935 -6.572 9.572 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.289 -6.600 10.726 1.00 0.37 H new ATOM 585 N ASN A 38 2.423 -3.662 10.165 1.00 0.22 N ATOM 586 CA ASN A 38 3.792 -3.258 9.901 1.00 0.21 C ATOM 587 C ASN A 38 3.838 -1.730 9.868 1.00 0.20 C ATOM 588 O ASN A 38 2.848 -1.094 9.522 1.00 0.23 O ATOM 589 CB ASN A 38 4.244 -3.880 8.572 1.00 0.21 C ATOM 590 CG ASN A 38 5.732 -3.724 8.273 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.360 -2.735 8.642 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.307 -4.694 7.571 1.00 0.27 N ATOM 0 H ASN A 38 1.787 -3.510 9.382 1.00 0.22 H new ATOM 0 HA ASN A 38 4.473 -3.606 10.678 1.00 0.21 H new ATOM 0 HB2 ASN A 38 3.998 -4.942 8.580 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.674 -3.427 7.761 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.295 -4.629 7.325 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.761 -5.504 7.278 1.00 0.27 H new ATOM 599 N LYS A 39 4.956 -1.136 10.250 1.00 0.20 N ATOM 600 CA LYS A 39 5.052 0.324 10.270 1.00 0.23 C ATOM 601 C LYS A 39 5.754 0.879 9.031 1.00 0.18 C ATOM 602 O LYS A 39 5.835 2.094 8.847 1.00 0.25 O ATOM 603 CB LYS A 39 5.747 0.824 11.547 1.00 0.38 C ATOM 604 CG LYS A 39 7.140 0.257 11.802 1.00 1.06 C ATOM 605 CD LYS A 39 8.070 1.315 12.373 1.00 1.56 C ATOM 606 CE LYS A 39 8.464 2.332 11.316 1.00 2.65 C ATOM 607 NZ LYS A 39 9.291 3.427 11.880 1.00 3.36 N ATOM 0 H LYS A 39 5.799 -1.627 10.547 1.00 0.20 H new ATOM 0 HA LYS A 39 4.028 0.698 10.262 1.00 0.23 H new ATOM 0 HB2 LYS A 39 5.819 1.911 11.499 1.00 0.38 H new ATOM 0 HB3 LYS A 39 5.114 0.584 12.402 1.00 0.38 H new ATOM 0 HG2 LYS A 39 7.072 -0.583 12.494 1.00 1.06 H new ATOM 0 HG3 LYS A 39 7.554 -0.130 10.871 1.00 1.06 H new ATOM 0 HD2 LYS A 39 7.580 1.822 13.204 1.00 1.56 H new ATOM 0 HD3 LYS A 39 8.965 0.838 12.773 1.00 1.56 H new ATOM 0 HE2 LYS A 39 9.017 1.833 10.521 1.00 2.65 H new ATOM 0 HE3 LYS A 39 7.565 2.752 10.864 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 9.538 4.099 11.126 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 8.754 3.921 12.622 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 10.161 3.030 12.289 1.00 3.36 H new ATOM 621 N ASP A 40 6.252 0.000 8.180 1.00 0.17 N ATOM 622 CA ASP A 40 6.939 0.435 6.964 1.00 0.16 C ATOM 623 C ASP A 40 6.206 -0.033 5.712 1.00 0.13 C ATOM 624 O ASP A 40 6.318 0.578 4.650 1.00 0.14 O ATOM 625 CB ASP A 40 8.375 -0.086 6.945 1.00 0.22 C ATOM 626 CG ASP A 40 9.238 0.547 8.019 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.517 1.762 7.928 1.00 0.56 O ATOM 628 OD2 ASP A 40 9.632 -0.171 8.961 1.00 0.64 O ATOM 0 H ASP A 40 6.198 -1.011 8.301 1.00 0.17 H new ATOM 0 HA ASP A 40 6.951 1.525 6.967 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.367 -1.167 7.081 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.816 0.110 5.967 1.00 0.22 H new ATOM 633 N TRP A 41 5.444 -1.104 5.848 1.00 0.11 N ATOM 634 CA TRP A 41 4.705 -1.677 4.733 1.00 0.11 C ATOM 635 C TRP A 41 3.260 -1.951 5.132 1.00 0.10 C ATOM 636 O TRP A 41 3.003 -2.550 6.173 1.00 0.13 O ATOM 637 CB TRP A 41 5.364 -2.981 4.276 1.00 0.11 C ATOM 638 CG TRP A 41 6.719 -2.787 3.671 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.911 -2.783 4.331 1.00 0.18 C ATOM 640 CD2 TRP A 41 7.024 -2.566 2.288 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.940 -2.580 3.447 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.422 -2.443 2.186 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.255 -2.462 1.124 1.00 0.14 C ATOM 644 CZ2 TRP A 41 9.064 -2.223 0.970 1.00 0.22 C ATOM 645 CZ3 TRP A 41 6.894 -2.243 -0.080 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.286 -2.125 -0.149 1.00 0.20 C ATOM 0 H TRP A 41 5.319 -1.601 6.730 1.00 0.11 H new ATOM 0 HA TRP A 41 4.716 -0.960 3.912 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.449 -3.654 5.129 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.717 -3.470 3.548 1.00 0.11 H new ATOM 0 HD1 TRP A 41 8.029 -2.920 5.396 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.930 -2.538 3.689 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.180 -2.552 1.167 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.139 -2.133 0.913 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.309 -2.161 -0.984 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.755 -1.953 -1.106 1.00 0.20 H new ATOM 657 N TRP A 42 2.324 -1.507 4.307 1.00 0.09 N ATOM 658 CA TRP A 42 0.906 -1.709 4.573 1.00 0.10 C ATOM 659 C TRP A 42 0.272 -2.489 3.431 1.00 0.11 C ATOM 660 O TRP A 42 0.549 -2.219 2.263 1.00 0.12 O ATOM 661 CB TRP A 42 0.187 -0.363 4.748 1.00 0.10 C ATOM 662 CG TRP A 42 0.380 0.249 6.107 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.166 -0.234 7.104 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.216 1.451 6.623 1.00 0.12 C ATOM 665 NE1 TRP A 42 1.093 0.576 8.203 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.256 1.619 7.932 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.102 2.395 6.107 1.00 0.14 C ATOM 668 CZ2 TRP A 42 -0.128 2.688 8.731 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.481 3.465 6.902 1.00 0.17 C ATOM 670 CH2 TRP A 42 -0.992 3.600 8.199 1.00 0.19 C ATOM 0 H TRP A 42 2.521 -1.002 3.443 1.00 0.09 H new ATOM 0 HA TRP A 42 0.806 -2.276 5.498 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.547 0.333 3.991 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.879 -0.504 4.570 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.764 -1.131 7.038 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.585 0.425 9.084 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.487 2.294 5.103 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.245 2.794 9.739 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.165 4.204 6.511 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.303 4.444 8.796 1.00 0.19 H new ATOM 681 N LYS A 43 -0.555 -3.470 3.764 1.00 0.12 N ATOM 682 CA LYS A 43 -1.221 -4.264 2.743 1.00 0.15 C ATOM 683 C LYS A 43 -2.538 -3.606 2.371 1.00 0.12 C ATOM 684 O LYS A 43 -3.386 -3.369 3.230 1.00 0.13 O ATOM 685 CB LYS A 43 -1.474 -5.701 3.210 1.00 0.22 C ATOM 686 CG LYS A 43 -2.055 -6.586 2.105 1.00 0.27 C ATOM 687 CD LYS A 43 -2.297 -8.032 2.550 1.00 0.43 C ATOM 688 CE LYS A 43 -2.423 -8.188 4.062 1.00 1.04 C ATOM 689 NZ LYS A 43 -2.550 -9.615 4.458 1.00 1.83 N ATOM 0 H LYS A 43 -0.779 -3.733 4.724 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.565 -4.311 1.874 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.538 -6.134 3.563 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.159 -5.688 4.058 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -2.996 -6.156 1.763 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.375 -6.584 1.253 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -3.207 -8.402 2.077 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -1.476 -8.656 2.195 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.550 -7.752 4.547 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.293 -7.634 4.414 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -2.634 -9.682 5.492 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -3.397 -10.024 4.015 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -1.708 -10.139 4.144 1.00 1.83 H new ATOM 703 N VAL A 44 -2.697 -3.314 1.095 1.00 0.12 N ATOM 704 CA VAL A 44 -3.898 -2.670 0.596 1.00 0.12 C ATOM 705 C VAL A 44 -4.386 -3.358 -0.673 1.00 0.12 C ATOM 706 O VAL A 44 -3.698 -4.215 -1.229 1.00 0.17 O ATOM 707 CB VAL A 44 -3.649 -1.177 0.301 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.529 -0.380 1.593 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.398 -1.007 -0.545 1.00 0.17 C ATOM 0 H VAL A 44 -2.001 -3.515 0.377 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.660 -2.753 1.371 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.503 -0.793 -0.256 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -3.354 0.670 1.358 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.452 -0.474 2.166 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.696 -0.764 2.181 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -2.235 0.052 -0.745 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.539 -1.411 -0.010 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.521 -1.540 -1.488 1.00 0.17 H new ATOM 719 N GLU A 45 -5.583 -2.995 -1.114 1.00 0.13 N ATOM 720 CA GLU A 45 -6.160 -3.576 -2.320 1.00 0.16 C ATOM 721 C GLU A 45 -6.495 -2.499 -3.348 1.00 0.16 C ATOM 722 O GLU A 45 -7.152 -1.503 -3.029 1.00 0.18 O ATOM 723 CB GLU A 45 -7.437 -4.358 -1.976 1.00 0.27 C ATOM 724 CG GLU A 45 -8.107 -5.001 -3.182 1.00 0.40 C ATOM 725 CD GLU A 45 -9.610 -5.049 -3.057 1.00 0.77 C ATOM 726 OE1 GLU A 45 -10.234 -3.973 -2.977 1.00 1.35 O ATOM 727 OE2 GLU A 45 -10.171 -6.162 -3.051 1.00 0.93 O ATOM 0 H GLU A 45 -6.174 -2.301 -0.655 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.418 -4.250 -2.748 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.192 -5.134 -1.251 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.146 -3.684 -1.494 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -7.839 -4.445 -4.081 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.725 -6.014 -3.308 1.00 0.40 H new ATOM 734 N VAL A 46 -6.026 -2.698 -4.574 1.00 0.18 N ATOM 735 CA VAL A 46 -6.309 -1.778 -5.666 1.00 0.21 C ATOM 736 C VAL A 46 -7.074 -2.521 -6.723 1.00 0.24 C ATOM 737 O VAL A 46 -6.563 -3.508 -7.223 1.00 0.25 O ATOM 738 CB VAL A 46 -5.050 -1.217 -6.354 1.00 0.21 C ATOM 739 CG1 VAL A 46 -5.002 0.296 -6.248 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.789 -1.870 -5.819 1.00 0.26 C ATOM 0 H VAL A 46 -5.445 -3.494 -4.837 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.858 -0.944 -5.228 1.00 0.21 H new ATOM 0 HB VAL A 46 -5.105 -1.464 -7.414 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -4.104 0.667 -6.741 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -5.882 0.723 -6.729 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -4.985 0.587 -5.198 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -2.919 -1.451 -6.326 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.709 -1.684 -4.748 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.831 -2.944 -5.999 1.00 0.26 H new ATOM 750 N ASN A 47 -8.285 -2.051 -7.025 1.00 0.31 N ATOM 751 CA ASN A 47 -9.187 -2.626 -8.040 1.00 0.40 C ATOM 752 C ASN A 47 -9.607 -4.057 -7.710 1.00 0.46 C ATOM 753 O ASN A 47 -10.794 -4.375 -7.616 1.00 0.94 O ATOM 754 CB ASN A 47 -8.608 -2.513 -9.475 1.00 0.46 C ATOM 755 CG ASN A 47 -7.351 -3.324 -9.789 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.425 -4.528 -10.048 1.00 1.69 O ATOM 757 ND2 ASN A 47 -6.190 -2.668 -9.821 1.00 0.88 N ATOM 0 H ASN A 47 -8.683 -1.235 -6.559 1.00 0.31 H new ATOM 0 HA ASN A 47 -10.093 -2.021 -8.014 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.386 -2.811 -10.177 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -8.389 -1.463 -9.669 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.332 -3.162 -10.065 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -6.161 -1.672 -9.602 1.00 0.88 H new ATOM 764 N ASP A 48 -8.621 -4.887 -7.530 1.00 0.33 N ATOM 765 CA ASP A 48 -8.811 -6.297 -7.195 1.00 0.32 C ATOM 766 C ASP A 48 -7.499 -6.922 -6.737 1.00 0.28 C ATOM 767 O ASP A 48 -7.481 -8.020 -6.177 1.00 0.33 O ATOM 768 CB ASP A 48 -9.340 -7.082 -8.399 1.00 0.38 C ATOM 769 CG ASP A 48 -9.757 -8.488 -8.023 1.00 0.47 C ATOM 770 OD1 ASP A 48 -10.620 -8.638 -7.136 1.00 0.62 O ATOM 771 OD2 ASP A 48 -9.216 -9.452 -8.607 1.00 0.52 O ATOM 0 H ASP A 48 -7.641 -4.614 -7.610 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.541 -6.344 -6.387 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -10.191 -6.555 -8.829 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.570 -7.126 -9.169 1.00 0.38 H new ATOM 776 N ARG A 49 -6.405 -6.202 -6.933 1.00 0.23 N ATOM 777 CA ARG A 49 -5.094 -6.708 -6.583 1.00 0.21 C ATOM 778 C ARG A 49 -4.787 -6.433 -5.126 1.00 0.19 C ATOM 779 O ARG A 49 -4.903 -5.302 -4.655 1.00 0.30 O ATOM 780 CB ARG A 49 -4.015 -6.090 -7.479 1.00 0.25 C ATOM 781 CG ARG A 49 -4.129 -6.464 -8.959 1.00 0.31 C ATOM 782 CD ARG A 49 -4.069 -7.968 -9.186 1.00 0.35 C ATOM 783 NE ARG A 49 -5.352 -8.624 -8.921 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.495 -9.679 -8.116 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.448 -10.150 -7.452 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.686 -10.238 -7.947 1.00 0.51 N ATOM 0 H ARG A 49 -6.403 -5.264 -7.334 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.096 -7.787 -6.740 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -4.062 -5.005 -7.387 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -3.036 -6.399 -7.113 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.067 -6.077 -9.357 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.324 -5.983 -9.515 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.768 -8.166 -10.215 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.303 -8.400 -8.542 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.185 -8.253 -9.378 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.536 -9.706 -7.557 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.555 -10.956 -6.836 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.500 -9.862 -8.434 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.788 -11.044 -7.330 1.00 0.51 H new ATOM 800 N GLN A 50 -4.400 -7.478 -4.420 1.00 0.15 N ATOM 801 CA GLN A 50 -4.077 -7.372 -3.012 1.00 0.14 C ATOM 802 C GLN A 50 -2.581 -7.522 -2.814 1.00 0.12 C ATOM 803 O GLN A 50 -1.956 -8.406 -3.403 1.00 0.18 O ATOM 804 CB GLN A 50 -4.814 -8.447 -2.211 1.00 0.18 C ATOM 805 CG GLN A 50 -6.329 -8.299 -2.224 1.00 0.24 C ATOM 806 CD GLN A 50 -7.038 -9.521 -1.674 1.00 0.38 C ATOM 807 OE1 GLN A 50 -8.126 -9.875 -2.122 1.00 1.21 O ATOM 808 NE2 GLN A 50 -6.426 -10.175 -0.700 1.00 1.19 N ATOM 0 H GLN A 50 -4.301 -8.418 -4.804 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.393 -6.391 -2.656 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.551 -9.427 -2.610 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.465 -8.419 -1.179 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.610 -7.425 -1.636 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.664 -8.118 -3.245 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -5.523 -9.849 -0.356 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -6.857 -11.005 -0.294 1.00 1.19 H new ATOM 817 N GLY A 51 -2.011 -6.650 -2.004 1.00 0.10 N ATOM 818 CA GLY A 51 -0.590 -6.712 -1.734 1.00 0.10 C ATOM 819 C GLY A 51 -0.099 -5.569 -0.887 1.00 0.09 C ATOM 820 O GLY A 51 -0.884 -4.756 -0.404 1.00 0.11 O ATOM 0 H GLY A 51 -2.506 -5.897 -1.526 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.362 -7.652 -1.232 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.047 -6.716 -2.679 1.00 0.10 H new ATOM 824 N PHE A 52 1.198 -5.514 -0.704 1.00 0.09 N ATOM 825 CA PHE A 52 1.812 -4.521 0.150 1.00 0.09 C ATOM 826 C PHE A 52 2.365 -3.320 -0.597 1.00 0.09 C ATOM 827 O PHE A 52 2.791 -3.413 -1.751 1.00 0.09 O ATOM 828 CB PHE A 52 2.936 -5.181 0.937 1.00 0.11 C ATOM 829 CG PHE A 52 2.458 -6.131 1.995 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.920 -7.362 1.649 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.553 -5.794 3.335 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.488 -8.239 2.627 1.00 0.19 C ATOM 833 CE2 PHE A 52 2.125 -6.666 4.314 1.00 0.16 C ATOM 834 CZ PHE A 52 1.592 -7.891 3.961 1.00 0.19 C ATOM 0 H PHE A 52 1.859 -6.155 -1.142 1.00 0.09 H new ATOM 0 HA PHE A 52 1.028 -4.140 0.804 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.584 -5.719 0.245 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.543 -4.406 1.405 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.838 -7.637 0.608 1.00 0.16 H new ATOM 0 HD2 PHE A 52 2.967 -4.837 3.617 1.00 0.14 H new ATOM 0 HE1 PHE A 52 1.070 -9.195 2.349 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.206 -6.392 5.355 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.257 -8.576 4.726 1.00 0.19 H new ATOM 844 N VAL A 53 2.321 -2.187 0.086 1.00 0.10 N ATOM 845 CA VAL A 53 2.849 -0.931 -0.407 1.00 0.10 C ATOM 846 C VAL A 53 3.520 -0.209 0.755 1.00 0.10 C ATOM 847 O VAL A 53 3.221 -0.498 1.915 1.00 0.10 O ATOM 848 CB VAL A 53 1.753 -0.016 -1.003 1.00 0.11 C ATOM 849 CG1 VAL A 53 1.003 -0.731 -2.107 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.791 0.458 0.078 1.00 0.11 C ATOM 0 H VAL A 53 1.909 -2.117 1.016 1.00 0.10 H new ATOM 0 HA VAL A 53 3.555 -1.152 -1.208 1.00 0.10 H new ATOM 0 HB VAL A 53 2.241 0.861 -1.429 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.237 -0.071 -2.513 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.699 -1.009 -2.899 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.533 -1.629 -1.705 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.031 1.099 -0.367 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.312 -0.404 0.542 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.341 1.018 0.834 1.00 0.11 H new ATOM 860 N PRO A 54 4.462 0.696 0.476 1.00 0.10 N ATOM 861 CA PRO A 54 5.140 1.460 1.520 1.00 0.11 C ATOM 862 C PRO A 54 4.151 2.266 2.352 1.00 0.10 C ATOM 863 O PRO A 54 3.361 3.035 1.805 1.00 0.10 O ATOM 864 CB PRO A 54 6.048 2.410 0.737 1.00 0.11 C ATOM 865 CG PRO A 54 6.243 1.748 -0.578 1.00 0.12 C ATOM 866 CD PRO A 54 4.954 1.038 -0.865 1.00 0.12 C ATOM 0 HA PRO A 54 5.674 0.816 2.219 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.588 3.392 0.622 1.00 0.11 H new ATOM 0 HB3 PRO A 54 6.998 2.561 1.249 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.470 2.478 -1.355 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.078 1.048 -0.545 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.252 1.676 -1.402 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.110 0.150 -1.477 1.00 0.12 H new ATOM 874 N ALA A 55 4.192 2.093 3.665 1.00 0.11 N ATOM 875 CA ALA A 55 3.306 2.835 4.554 1.00 0.11 C ATOM 876 C ALA A 55 3.594 4.325 4.417 1.00 0.12 C ATOM 877 O ALA A 55 2.715 5.158 4.590 1.00 0.16 O ATOM 878 CB ALA A 55 3.493 2.388 5.994 1.00 0.12 C ATOM 0 H ALA A 55 4.826 1.449 4.138 1.00 0.11 H new ATOM 0 HA ALA A 55 2.271 2.638 4.275 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.823 2.954 6.641 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.266 1.325 6.077 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.525 2.564 6.298 1.00 0.12 H new ATOM 884 N ALA A 56 4.838 4.642 4.071 1.00 0.12 N ATOM 885 CA ALA A 56 5.271 6.023 3.886 1.00 0.15 C ATOM 886 C ALA A 56 4.713 6.600 2.587 1.00 0.14 C ATOM 887 O ALA A 56 4.852 7.793 2.309 1.00 0.17 O ATOM 888 CB ALA A 56 6.790 6.096 3.878 1.00 0.17 C ATOM 0 H ALA A 56 5.572 3.952 3.911 1.00 0.12 H new ATOM 0 HA ALA A 56 4.888 6.616 4.716 1.00 0.15 H new ATOM 0 HB1 ALA A 56 7.104 7.131 3.739 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.177 5.723 4.826 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.179 5.486 3.063 1.00 0.17 H new ATOM 894 N TYR A 57 4.081 5.744 1.795 1.00 0.12 N ATOM 895 CA TYR A 57 3.502 6.158 0.517 1.00 0.12 C ATOM 896 C TYR A 57 1.995 6.250 0.624 1.00 0.12 C ATOM 897 O TYR A 57 1.311 6.609 -0.334 1.00 0.13 O ATOM 898 CB TYR A 57 3.854 5.167 -0.598 1.00 0.11 C ATOM 899 CG TYR A 57 5.217 5.386 -1.206 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.353 5.472 -0.415 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.363 5.518 -2.581 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.594 5.688 -0.971 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.600 5.738 -3.148 1.00 0.14 C ATOM 904 CZ TYR A 57 7.716 5.821 -2.340 1.00 0.14 C ATOM 905 OH TYR A 57 8.953 6.044 -2.900 1.00 0.17 O ATOM 0 H TYR A 57 3.954 4.756 2.013 1.00 0.12 H new ATOM 0 HA TYR A 57 3.918 7.135 0.273 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.804 4.154 -0.199 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.102 5.237 -1.383 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.263 5.368 0.656 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.493 5.447 -3.217 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.468 5.753 -0.339 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.695 5.845 -4.218 1.00 0.14 H new ATOM 0 HH TYR A 57 9.649 5.689 -2.308 1.00 0.17 H new ATOM 915 N VAL A 58 1.484 5.955 1.799 1.00 0.13 N ATOM 916 CA VAL A 58 0.059 5.955 2.019 1.00 0.13 C ATOM 917 C VAL A 58 -0.275 6.643 3.343 1.00 0.16 C ATOM 918 O VAL A 58 0.534 6.649 4.269 1.00 0.19 O ATOM 919 CB VAL A 58 -0.451 4.495 1.974 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.132 4.081 3.259 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.360 4.282 0.775 1.00 0.12 C ATOM 0 H VAL A 58 2.039 5.711 2.619 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.445 6.520 1.235 1.00 0.13 H new ATOM 0 HB VAL A 58 0.422 3.852 1.865 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.471 3.049 3.175 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.428 4.166 4.087 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -1.988 4.730 3.443 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.708 3.249 0.761 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.216 4.953 0.844 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.808 4.491 -0.142 1.00 0.12 H new ATOM 931 N LYS A 59 -1.451 7.251 3.423 1.00 0.16 N ATOM 932 CA LYS A 59 -1.853 7.944 4.641 1.00 0.21 C ATOM 933 C LYS A 59 -3.341 7.738 4.931 1.00 0.17 C ATOM 934 O LYS A 59 -4.166 7.719 4.014 1.00 0.16 O ATOM 935 CB LYS A 59 -1.511 9.450 4.519 1.00 0.28 C ATOM 936 CG LYS A 59 -2.658 10.385 4.856 1.00 0.25 C ATOM 937 CD LYS A 59 -3.318 10.940 3.601 1.00 0.43 C ATOM 938 CE LYS A 59 -4.732 11.416 3.883 1.00 0.29 C ATOM 939 NZ LYS A 59 -4.752 12.652 4.706 1.00 0.53 N ATOM 0 H LYS A 59 -2.137 7.279 2.669 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.301 7.524 5.482 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -0.671 9.673 5.177 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -1.180 9.653 3.500 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.399 9.852 5.452 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.289 11.208 5.468 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -2.725 11.767 3.212 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.338 10.171 2.829 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.247 11.601 2.940 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.283 10.629 4.398 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -5.737 12.941 4.874 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -4.284 12.470 5.617 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.249 13.411 4.204 1.00 0.53 H new ATOM 953 N LYS A 60 -3.656 7.545 6.214 1.00 0.18 N ATOM 954 CA LYS A 60 -5.044 7.368 6.669 1.00 0.18 C ATOM 955 C LYS A 60 -5.891 8.550 6.220 1.00 0.20 C ATOM 956 O LYS A 60 -5.492 9.703 6.385 1.00 0.25 O ATOM 957 CB LYS A 60 -5.150 7.290 8.210 1.00 0.20 C ATOM 958 CG LYS A 60 -5.470 5.921 8.804 1.00 0.59 C ATOM 959 CD LYS A 60 -4.397 4.903 8.490 1.00 0.19 C ATOM 960 CE LYS A 60 -4.278 3.861 9.598 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.520 3.058 9.744 1.00 0.84 N ATOM 0 H LYS A 60 -2.965 7.507 6.964 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.396 6.432 6.235 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.207 7.633 8.634 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -5.919 7.991 8.535 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.579 6.011 9.885 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.426 5.572 8.415 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.627 4.408 7.546 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.440 5.409 8.360 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.441 3.197 9.383 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -4.056 4.359 10.542 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -6.093 3.443 10.521 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -6.065 3.098 8.859 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -5.272 2.070 9.954 1.00 0.84 H new ATOM 975 N LEU A 61 -7.050 8.267 5.664 1.00 0.22 N ATOM 976 CA LEU A 61 -7.940 9.325 5.208 1.00 0.27 C ATOM 977 C LEU A 61 -8.792 9.840 6.361 1.00 0.42 C ATOM 978 O LEU A 61 -9.264 10.980 6.343 1.00 0.54 O ATOM 979 CB LEU A 61 -8.837 8.828 4.075 1.00 0.24 C ATOM 980 CG LEU A 61 -8.146 8.638 2.725 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.989 7.754 1.822 1.00 0.24 C ATOM 982 CD2 LEU A 61 -7.896 9.982 2.057 1.00 0.26 C ATOM 0 H LEU A 61 -7.401 7.321 5.515 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.327 10.143 4.831 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.279 7.878 4.375 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.657 9.534 3.948 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.185 8.153 2.896 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.485 7.627 0.864 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -9.126 6.780 2.292 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -9.961 8.220 1.662 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.403 9.825 1.097 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -8.846 10.492 1.898 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.259 10.593 2.696 1.00 0.26 H new ATOM 994 N ASP A 62 -8.973 8.998 7.367 1.00 0.47 N ATOM 995 CA ASP A 62 -9.766 9.358 8.534 1.00 0.63 C ATOM 996 C ASP A 62 -9.412 8.459 9.705 1.00 1.06 C ATOM 997 O ASP A 62 -8.793 8.950 10.671 1.00 1.65 O ATOM 998 CB ASP A 62 -11.262 9.248 8.233 1.00 1.20 C ATOM 999 CG ASP A 62 -12.111 9.563 9.447 1.00 1.64 C ATOM 1000 OD1 ASP A 62 -12.030 10.700 9.957 1.00 2.41 O ATOM 1001 OD2 ASP A 62 -12.858 8.671 9.902 1.00 1.72 O ATOM 1002 OXT ASP A 62 -9.734 7.259 9.648 1.00 1.83 O ATOM 0 H ASP A 62 -8.580 8.057 7.399 1.00 0.47 H new ATOM 0 HA ASP A 62 -9.539 10.393 8.792 1.00 0.63 H new ATOM 0 HB2 ASP A 62 -11.520 9.931 7.424 1.00 1.20 H new ATOM 0 HB3 ASP A 62 -11.488 8.240 7.884 1.00 1.20 H new TER 1007 ASP A 62 HETATM 1008 C ACE B 0 4.515 -10.346 3.558 1.00 0.52 C HETATM 1009 O ACE B 0 4.997 -9.865 2.530 1.00 1.02 O HETATM 1010 CH3 ACE B 0 3.913 -11.724 3.555 1.00 0.57 C HETATM 0 H1 ACE B 0 4.449 -12.357 4.263 1.00 0.57 H new HETATM 0 H2 ACE B 0 2.864 -11.663 3.844 1.00 0.57 H new HETATM 0 H3 ACE B 0 3.990 -12.152 2.556 1.00 0.57 H new ATOM 1014 N ALA B 1 4.490 -9.703 4.722 1.00 0.54 N ATOM 1015 CA ALA B 1 5.032 -8.359 4.880 1.00 0.46 C ATOM 1016 C ALA B 1 6.534 -8.319 4.617 1.00 0.42 C ATOM 1017 O ALA B 1 7.300 -9.071 5.228 1.00 0.44 O ATOM 1018 CB ALA B 1 4.738 -7.832 6.277 1.00 0.60 C ATOM 0 H ALA B 1 4.096 -10.097 5.577 1.00 0.54 H new ATOM 0 HA ALA B 1 4.545 -7.722 4.141 1.00 0.46 H new ATOM 0 HB1 ALA B 1 5.148 -6.828 6.381 1.00 0.60 H new ATOM 0 HB2 ALA B 1 3.660 -7.802 6.435 1.00 0.60 H new ATOM 0 HB3 ALA B 1 5.195 -8.489 7.017 1.00 0.60 H new ATOM 1024 N PRO B 2 6.967 -7.452 3.687 1.00 0.45 N ATOM 1025 CA PRO B 2 8.383 -7.285 3.344 1.00 0.49 C ATOM 1026 C PRO B 2 9.213 -6.885 4.561 1.00 0.52 C ATOM 1027 O PRO B 2 8.983 -5.837 5.171 1.00 0.56 O ATOM 1028 CB PRO B 2 8.374 -6.163 2.304 1.00 0.54 C ATOM 1029 CG PRO B 2 6.998 -6.181 1.739 1.00 0.54 C ATOM 1030 CD PRO B 2 6.104 -6.575 2.878 1.00 0.50 C ATOM 0 HA PRO B 2 8.831 -8.208 2.976 1.00 0.49 H new ATOM 0 HB2 PRO B 2 8.602 -5.199 2.759 1.00 0.54 H new ATOM 0 HB3 PRO B 2 9.122 -6.335 1.530 1.00 0.54 H new ATOM 0 HG2 PRO B 2 6.723 -5.203 1.344 1.00 0.54 H new ATOM 0 HG3 PRO B 2 6.921 -6.891 0.915 1.00 0.54 H new ATOM 0 HD2 PRO B 2 5.766 -5.707 3.444 1.00 0.50 H new ATOM 0 HD3 PRO B 2 5.212 -7.096 2.530 1.00 0.50 H new ATOM 1038 N SER B 3 10.182 -7.714 4.902 1.00 0.58 N ATOM 1039 CA SER B 3 11.031 -7.467 6.059 1.00 0.65 C ATOM 1040 C SER B 3 12.256 -6.628 5.696 1.00 0.60 C ATOM 1041 O SER B 3 13.392 -7.010 5.978 1.00 0.80 O ATOM 1042 CB SER B 3 11.461 -8.802 6.663 1.00 0.81 C ATOM 1043 OG SER B 3 10.385 -9.729 6.648 1.00 0.95 O ATOM 0 H SER B 3 10.404 -8.570 4.393 1.00 0.58 H new ATOM 0 HA SER B 3 10.457 -6.898 6.790 1.00 0.65 H new ATOM 0 HB2 SER B 3 12.304 -9.206 6.102 1.00 0.81 H new ATOM 0 HB3 SER B 3 11.803 -8.650 7.687 1.00 0.81 H new ATOM 0 HG SER B 3 10.680 -10.579 7.037 1.00 0.95 H new ATOM 1049 N TYR B 4 12.019 -5.485 5.069 1.00 0.49 N ATOM 1050 CA TYR B 4 13.098 -4.591 4.680 1.00 0.47 C ATOM 1051 C TYR B 4 12.588 -3.161 4.569 1.00 0.40 C ATOM 1052 O TYR B 4 11.380 -2.921 4.645 1.00 0.41 O ATOM 1053 CB TYR B 4 13.749 -5.049 3.366 1.00 0.51 C ATOM 1054 CG TYR B 4 12.784 -5.325 2.235 1.00 0.50 C ATOM 1055 CD1 TYR B 4 12.340 -4.301 1.411 1.00 0.48 C ATOM 1056 CD2 TYR B 4 12.331 -6.615 1.982 1.00 0.59 C ATOM 1057 CE1 TYR B 4 11.470 -4.552 0.369 1.00 0.52 C ATOM 1058 CE2 TYR B 4 11.459 -6.873 0.943 1.00 0.63 C ATOM 1059 CZ TYR B 4 11.032 -5.838 0.141 1.00 0.59 C ATOM 1060 OH TYR B 4 10.163 -6.085 -0.896 1.00 0.67 O ATOM 0 H TYR B 4 11.087 -5.155 4.819 1.00 0.49 H new ATOM 0 HA TYR B 4 13.864 -4.622 5.455 1.00 0.47 H new ATOM 0 HB2 TYR B 4 14.455 -4.284 3.042 1.00 0.51 H new ATOM 0 HB3 TYR B 4 14.326 -5.953 3.560 1.00 0.51 H new ATOM 0 HD1 TYR B 4 12.680 -3.291 1.588 1.00 0.48 H new ATOM 0 HD2 TYR B 4 12.667 -7.428 2.608 1.00 0.59 H new ATOM 0 HE1 TYR B 4 11.134 -3.744 -0.264 1.00 0.52 H new ATOM 0 HE2 TYR B 4 11.114 -7.880 0.760 1.00 0.63 H new ATOM 0 HH TYR B 4 9.241 -5.957 -0.588 1.00 0.67 H new ATOM 1070 N SER B 5 13.501 -2.221 4.382 1.00 0.45 N ATOM 1071 CA SER B 5 13.146 -0.813 4.290 1.00 0.46 C ATOM 1072 C SER B 5 12.521 -0.474 2.938 1.00 0.33 C ATOM 1073 O SER B 5 13.023 -0.883 1.886 1.00 0.41 O ATOM 1074 CB SER B 5 14.386 0.052 4.520 1.00 0.67 C ATOM 1075 OG SER B 5 14.937 -0.173 5.807 1.00 0.90 O ATOM 0 H SER B 5 14.499 -2.409 4.290 1.00 0.45 H new ATOM 0 HA SER B 5 12.404 -0.606 5.061 1.00 0.46 H new ATOM 0 HB2 SER B 5 15.133 -0.169 3.758 1.00 0.67 H new ATOM 0 HB3 SER B 5 14.123 1.104 4.413 1.00 0.67 H new ATOM 0 HG SER B 5 15.729 0.391 5.927 1.00 0.90 H new ATOM 1081 N PRO B 6 11.404 0.269 2.956 1.00 0.27 N ATOM 1082 CA PRO B 6 10.711 0.690 1.739 1.00 0.25 C ATOM 1083 C PRO B 6 11.462 1.820 1.030 1.00 0.23 C ATOM 1084 O PRO B 6 12.212 2.564 1.667 1.00 0.29 O ATOM 1085 CB PRO B 6 9.355 1.177 2.258 1.00 0.38 C ATOM 1086 CG PRO B 6 9.619 1.626 3.654 1.00 0.50 C ATOM 1087 CD PRO B 6 10.725 0.750 4.175 1.00 0.44 C ATOM 0 HA PRO B 6 10.629 -0.109 1.002 1.00 0.25 H new ATOM 0 HB2 PRO B 6 8.968 1.992 1.647 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.613 0.379 2.233 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.911 2.676 3.676 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.724 1.531 4.269 1.00 0.50 H new ATOM 0 HD2 PRO B 6 11.406 1.307 4.818 1.00 0.44 H new ATOM 0 HD3 PRO B 6 10.334 -0.077 4.767 1.00 0.44 H new ATOM 1095 N PRO B 7 11.282 1.956 -0.295 1.00 0.31 N ATOM 1096 CA PRO B 7 11.949 3.002 -1.080 1.00 0.38 C ATOM 1097 C PRO B 7 11.630 4.399 -0.555 1.00 0.30 C ATOM 1098 O PRO B 7 10.460 4.769 -0.439 1.00 0.32 O ATOM 1099 CB PRO B 7 11.385 2.818 -2.496 1.00 0.54 C ATOM 1100 CG PRO B 7 10.158 1.985 -2.329 1.00 0.61 C ATOM 1101 CD PRO B 7 10.410 1.117 -1.130 1.00 0.47 C ATOM 0 HA PRO B 7 13.035 2.915 -1.034 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.148 3.779 -2.952 1.00 0.54 H new ATOM 0 HB3 PRO B 7 12.108 2.326 -3.146 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.278 2.611 -2.180 1.00 0.61 H new ATOM 0 HG3 PRO B 7 9.972 1.380 -3.217 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.484 0.860 -0.616 1.00 0.47 H new ATOM 0 HD3 PRO B 7 10.894 0.179 -1.404 1.00 0.47 H new ATOM 1109 N PRO B 8 12.670 5.181 -0.216 1.00 0.36 N ATOM 1110 CA PRO B 8 12.526 6.544 0.310 1.00 0.40 C ATOM 1111 C PRO B 8 11.571 7.401 -0.517 1.00 0.37 C ATOM 1112 O PRO B 8 11.769 7.584 -1.719 1.00 0.43 O ATOM 1113 CB PRO B 8 13.951 7.119 0.245 1.00 0.56 C ATOM 1114 CG PRO B 8 14.759 6.122 -0.522 1.00 0.67 C ATOM 1115 CD PRO B 8 14.083 4.800 -0.319 1.00 0.53 C ATOM 0 HA PRO B 8 12.101 6.537 1.314 1.00 0.40 H new ATOM 0 HB2 PRO B 8 13.958 8.091 -0.249 1.00 0.56 H new ATOM 0 HB3 PRO B 8 14.359 7.266 1.245 1.00 0.56 H new ATOM 0 HG2 PRO B 8 14.798 6.382 -1.580 1.00 0.67 H new ATOM 0 HG3 PRO B 8 15.788 6.094 -0.163 1.00 0.67 H new ATOM 0 HD2 PRO B 8 14.261 4.121 -1.153 1.00 0.53 H new ATOM 0 HD3 PRO B 8 14.435 4.298 0.582 1.00 0.53 H new ATOM 1123 N PRO B 9 10.509 7.916 0.122 1.00 0.45 N ATOM 1124 CA PRO B 9 9.512 8.760 -0.539 1.00 0.57 C ATOM 1125 C PRO B 9 10.117 10.056 -1.064 1.00 0.65 C ATOM 1126 O PRO B 9 11.079 10.578 -0.495 1.00 0.72 O ATOM 1127 CB PRO B 9 8.491 9.062 0.566 1.00 0.74 C ATOM 1128 CG PRO B 9 8.735 8.037 1.616 1.00 0.76 C ATOM 1129 CD PRO B 9 10.196 7.709 1.541 1.00 0.57 C ATOM 0 HA PRO B 9 9.078 8.265 -1.408 1.00 0.57 H new ATOM 0 HB2 PRO B 9 8.625 10.069 0.961 1.00 0.74 H new ATOM 0 HB3 PRO B 9 7.471 9.001 0.186 1.00 0.74 H new ATOM 0 HG2 PRO B 9 8.471 8.418 2.602 1.00 0.76 H new ATOM 0 HG3 PRO B 9 8.126 7.149 1.444 1.00 0.76 H new ATOM 0 HD2 PRO B 9 10.789 8.359 2.184 1.00 0.57 H new ATOM 0 HD3 PRO B 9 10.396 6.684 1.853 1.00 0.57 H new ATOM 1137 N PRO B 10 9.582 10.569 -2.181 1.00 0.79 N ATOM 1138 CA PRO B 10 10.050 11.813 -2.787 1.00 0.99 C ATOM 1139 C PRO B 10 9.614 13.027 -1.977 1.00 1.14 C ATOM 1140 O PRO B 10 8.573 13.630 -2.315 1.00 1.49 O ATOM 1141 CB PRO B 10 9.386 11.828 -4.174 1.00 1.20 C ATOM 1142 CG PRO B 10 8.747 10.488 -4.338 1.00 1.21 C ATOM 1143 CD PRO B 10 8.487 9.974 -2.954 1.00 0.89 C ATOM 1144 OXT PRO B 10 10.299 13.362 -0.990 1.00 1.75 O ATOM 0 HA PRO B 10 11.138 11.860 -2.834 1.00 0.99 H new ATOM 0 HB2 PRO B 10 8.645 12.625 -4.244 1.00 1.20 H new ATOM 0 HB3 PRO B 10 10.122 12.008 -4.957 1.00 1.20 H new ATOM 0 HG2 PRO B 10 7.819 10.566 -4.904 1.00 1.21 H new ATOM 0 HG3 PRO B 10 9.400 9.810 -4.888 1.00 1.21 H new ATOM 0 HD2 PRO B 10 7.511 10.287 -2.582 1.00 0.89 H new ATOM 0 HD3 PRO B 10 8.509 8.885 -2.915 1.00 0.89 H new TER 1152 PRO B 10