USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 490 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 46 THR OG1 : rot -172:sc= 0.0364 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 26 MET CE :methyl 159:sc= 0 (180deg=-0.348) USER MOD Set 2.2: A 57 ASN :FLIP amide:sc= -0.146 F(o=-1.2,f=-0.15) USER MOD Set 3.1: A 16 SER OG : rot 73:sc= 1.14 USER MOD Set 3.2: A 36 MET CE :methyl -157:sc= -1.74 (180deg=-3.14) USER MOD Set 4.1: A 3 MET CE :methyl 142:sc= -0.359 (180deg=-1.72!) USER MOD Set 4.2: A 9 THR OG1 : rot 180:sc= -0.0822 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 178:sc= 0.00683 (180deg=-0.00764) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.0084 USER MOD Single : A 13 GLN : amide:sc= -1.71! X(o=-1.7!,f=-2) USER MOD Single : A 17 LYS NZ :NH3+ -179:sc= 1.22 (180deg=1.15) USER MOD Single : A 19 HIS : no HE2:sc= -4.46! C(o=-4.5!,f=-8.9!) USER MOD Single : A 22 LYS NZ :NH3+ 179:sc= -0.0618 (180deg=-0.0661) USER MOD Single : A 25 LYS NZ :NH3+ 179:sc= 0.635 (180deg=0.629) USER MOD Single : A 28 MET CE :methyl -169:sc= -5.23! (180deg=-5.95!) USER MOD Single : A 30 ASN : amide:sc= -1.68 K(o=-1.7,f=-11!) USER MOD Single : A 31 LYS NZ :NH3+ 155:sc= 1.18 (180deg=0.521) USER MOD Single : A 34 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0516) USER MOD Single : A 35 SER OG : rot 180:sc=2.64e-05 USER MOD Single : A 37 ASN : amide:sc=-0.00341 K(o=-0.0034,f=-3.1!) USER MOD Single : A 38 MET CE :methyl -162:sc= -0.0402 (180deg=-0.418) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl -138:sc= -0.627 (180deg=-3.59!) USER MOD Single : A 51 LYS NZ :NH3+ 136:sc= 1.18 (180deg=0.972) USER MOD Single : A 54 MET CE :methyl -141:sc= -8.92! (180deg=-10.4!) USER MOD Single : A 55 LYS NZ :NH3+ -169:sc=-0.00361 (180deg=-0.104) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 6.474 -4.578 8.436 1.00 1.46 N ATOM 20 CA ASP A 2 6.203 -5.477 9.558 1.00 1.49 C ATOM 21 C ASP A 2 4.835 -5.205 10.170 1.00 1.38 C ATOM 22 O ASP A 2 4.507 -5.727 11.234 1.00 2.02 O ATOM 23 CB ASP A 2 7.286 -5.336 10.632 1.00 1.67 C ATOM 24 CG ASP A 2 8.675 -5.588 10.089 1.00 2.47 C ATOM 25 OD1 ASP A 2 9.105 -6.761 10.054 1.00 3.19 O ATOM 26 OD2 ASP A 2 9.342 -4.612 9.682 1.00 2.86 O ATOM 0 HA ASP A 2 6.210 -6.496 9.171 1.00 1.49 H new ATOM 0 HB2 ASP A 2 7.242 -4.334 11.058 1.00 1.67 H new ATOM 0 HB3 ASP A 2 7.083 -6.036 11.442 1.00 1.67 H new ATOM 31 N MET A 3 4.051 -4.380 9.480 1.00 1.15 N ATOM 32 CA MET A 3 2.684 -4.035 9.888 1.00 1.05 C ATOM 33 C MET A 3 2.662 -3.159 11.133 1.00 1.07 C ATOM 34 O MET A 3 1.603 -2.939 11.724 1.00 1.14 O ATOM 35 CB MET A 3 1.850 -5.285 10.146 1.00 1.24 C ATOM 36 CG MET A 3 1.608 -6.132 8.912 1.00 1.36 C ATOM 37 SD MET A 3 0.266 -7.313 9.145 1.00 1.67 S ATOM 38 CE MET A 3 -1.085 -6.195 9.515 1.00 2.13 C ATOM 0 H MET A 3 4.345 -3.927 8.615 1.00 1.15 H new ATOM 0 HA MET A 3 2.252 -3.474 9.059 1.00 1.05 H new ATOM 0 HB2 MET A 3 2.350 -5.894 10.899 1.00 1.24 H new ATOM 0 HB3 MET A 3 0.888 -4.987 10.564 1.00 1.24 H new ATOM 0 HG2 MET A 3 1.375 -5.482 8.068 1.00 1.36 H new ATOM 0 HG3 MET A 3 2.522 -6.669 8.658 1.00 1.36 H new ATOM 0 HE1 MET A 3 -2.000 -6.563 9.050 1.00 2.13 H new ATOM 0 HE2 MET A 3 -1.225 -6.138 10.595 1.00 2.13 H new ATOM 0 HE3 MET A 3 -0.854 -5.203 9.126 1.00 2.13 H new ATOM 48 N SER A 4 3.813 -2.630 11.500 1.00 1.15 N ATOM 49 CA SER A 4 3.945 -1.825 12.704 1.00 1.28 C ATOM 50 C SER A 4 3.087 -0.560 12.629 1.00 1.07 C ATOM 51 O SER A 4 2.635 -0.039 13.650 1.00 1.18 O ATOM 52 CB SER A 4 5.412 -1.461 12.901 1.00 1.60 C ATOM 53 OG SER A 4 6.218 -2.623 12.942 1.00 2.47 O ATOM 0 H SER A 4 4.681 -2.744 10.976 1.00 1.15 H new ATOM 0 HA SER A 4 3.591 -2.407 13.555 1.00 1.28 H new ATOM 0 HB2 SER A 4 5.742 -0.813 12.090 1.00 1.60 H new ATOM 0 HB3 SER A 4 5.530 -0.898 13.827 1.00 1.60 H new ATOM 0 HG SER A 4 7.156 -2.367 13.067 1.00 2.47 H new ATOM 59 N ASN A 5 2.858 -0.071 11.416 1.00 0.92 N ATOM 60 CA ASN A 5 2.029 1.114 11.213 1.00 0.84 C ATOM 61 C ASN A 5 0.786 0.765 10.404 1.00 0.63 C ATOM 62 O ASN A 5 0.040 1.650 9.990 1.00 0.61 O ATOM 63 CB ASN A 5 2.816 2.214 10.488 1.00 1.04 C ATOM 64 CG ASN A 5 3.980 2.757 11.301 1.00 1.37 C ATOM 65 OD1 ASN A 5 3.829 2.795 12.613 1.00 1.95 O flip ATOM 66 ND2 ASN A 5 5.006 3.153 10.745 1.00 1.83 N flip ATOM 0 H ASN A 5 3.234 -0.475 10.558 1.00 0.92 H new ATOM 0 HA ASN A 5 1.729 1.481 12.194 1.00 0.84 H new ATOM 0 HB2 ASN A 5 3.194 1.819 9.545 1.00 1.04 H new ATOM 0 HB3 ASN A 5 2.140 3.033 10.243 1.00 1.04 H new ATOM 0 HD21 ASN A 5 5.086 3.108 9.729 1.00 1.83 H new ATOM 0 HD22 ASN A 5 5.776 3.526 11.301 1.00 1.83 H new ATOM 73 N VAL A 6 0.557 -0.526 10.199 1.00 0.58 N ATOM 74 CA VAL A 6 -0.549 -0.983 9.366 1.00 0.45 C ATOM 75 C VAL A 6 -1.803 -1.211 10.202 1.00 0.46 C ATOM 76 O VAL A 6 -1.748 -1.823 11.270 1.00 0.57 O ATOM 77 CB VAL A 6 -0.195 -2.286 8.613 1.00 0.47 C ATOM 78 CG1 VAL A 6 -1.361 -2.758 7.762 1.00 1.05 C ATOM 79 CG2 VAL A 6 1.040 -2.083 7.748 1.00 1.12 C ATOM 0 H VAL A 6 1.122 -1.275 10.598 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.740 -0.198 8.634 1.00 0.45 H new ATOM 0 HB VAL A 6 0.019 -3.055 9.355 1.00 0.47 H new ATOM 0 HG11 VAL A 6 -1.085 -3.676 7.243 1.00 1.05 H new ATOM 0 HG12 VAL A 6 -2.224 -2.947 8.400 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -1.612 -1.990 7.031 1.00 1.05 H new ATOM 0 HG21 VAL A 6 1.275 -3.010 7.225 1.00 1.12 H new ATOM 0 HG22 VAL A 6 0.849 -1.295 7.020 1.00 1.12 H new ATOM 0 HG23 VAL A 6 1.883 -1.798 8.378 1.00 1.12 H new ATOM 89 N VAL A 7 -2.924 -0.704 9.711 1.00 0.41 N ATOM 90 CA VAL A 7 -4.214 -0.904 10.366 1.00 0.48 C ATOM 91 C VAL A 7 -5.054 -1.936 9.621 1.00 0.44 C ATOM 92 O VAL A 7 -5.867 -2.638 10.220 1.00 0.58 O ATOM 93 CB VAL A 7 -5.020 0.406 10.468 1.00 0.58 C ATOM 94 CG1 VAL A 7 -4.426 1.315 11.524 1.00 1.33 C ATOM 95 CG2 VAL A 7 -5.071 1.114 9.121 1.00 1.12 C ATOM 0 H VAL A 7 -2.969 -0.148 8.857 1.00 0.41 H new ATOM 0 HA VAL A 7 -3.994 -1.262 11.372 1.00 0.48 H new ATOM 0 HB VAL A 7 -6.040 0.157 10.761 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -5.008 2.235 11.582 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.446 0.812 12.491 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -3.396 1.554 11.261 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -5.645 2.036 9.216 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -4.058 1.349 8.795 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -5.547 0.465 8.386 1.00 1.12 H new ATOM 105 N LYS A 8 -4.852 -2.022 8.315 1.00 0.35 N ATOM 106 CA LYS A 8 -5.646 -2.907 7.485 1.00 0.40 C ATOM 107 C LYS A 8 -4.862 -3.323 6.254 1.00 0.32 C ATOM 108 O LYS A 8 -4.129 -2.528 5.671 1.00 0.39 O ATOM 109 CB LYS A 8 -6.941 -2.211 7.061 1.00 0.57 C ATOM 110 CG LYS A 8 -7.922 -3.130 6.345 1.00 0.84 C ATOM 111 CD LYS A 8 -8.569 -4.110 7.308 1.00 0.84 C ATOM 112 CE LYS A 8 -9.384 -5.170 6.582 1.00 1.38 C ATOM 113 NZ LYS A 8 -8.521 -6.137 5.855 1.00 1.76 N ATOM 0 H LYS A 8 -4.144 -1.489 7.810 1.00 0.35 H new ATOM 0 HA LYS A 8 -5.891 -3.797 8.065 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.425 -1.794 7.944 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -6.696 -1.374 6.407 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -8.693 -2.533 5.859 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.402 -3.679 5.560 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -7.797 -4.593 7.906 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -9.214 -3.567 7.999 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -10.003 -5.706 7.301 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -10.060 -4.687 5.877 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -9.115 -6.861 5.403 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -7.973 -5.635 5.127 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -7.870 -6.593 6.525 1.00 1.76 H new ATOM 127 N THR A 9 -4.997 -4.577 5.882 1.00 0.33 N ATOM 128 CA THR A 9 -4.374 -5.083 4.679 1.00 0.29 C ATOM 129 C THR A 9 -5.403 -5.803 3.814 1.00 0.32 C ATOM 130 O THR A 9 -6.232 -6.557 4.319 1.00 0.47 O ATOM 131 CB THR A 9 -3.211 -6.031 5.025 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.238 -5.336 5.815 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.553 -6.567 3.767 1.00 0.36 C ATOM 0 H THR A 9 -5.537 -5.270 6.400 1.00 0.33 H new ATOM 0 HA THR A 9 -3.973 -4.238 4.119 1.00 0.29 H new ATOM 0 HB THR A 9 -3.613 -6.872 5.590 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.501 -5.943 6.034 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.735 -7.234 4.040 1.00 0.36 H new ATOM 0 HG22 THR A 9 -3.288 -7.116 3.178 1.00 0.36 H new ATOM 0 HG23 THR A 9 -2.163 -5.737 3.178 1.00 0.36 H new ATOM 141 N TYR A 10 -5.370 -5.542 2.516 1.00 0.26 N ATOM 142 CA TYR A 10 -6.300 -6.172 1.594 1.00 0.28 C ATOM 143 C TYR A 10 -5.554 -7.089 0.637 1.00 0.26 C ATOM 144 O TYR A 10 -4.450 -6.765 0.191 1.00 0.31 O ATOM 145 CB TYR A 10 -7.066 -5.120 0.786 1.00 0.32 C ATOM 146 CG TYR A 10 -7.701 -4.026 1.615 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.826 -4.289 2.383 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.175 -2.743 1.639 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.413 -3.310 3.153 1.00 0.42 C ATOM 150 CE2 TYR A 10 -7.754 -1.755 2.412 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.860 -1.991 3.107 1.00 0.34 C ATOM 152 OH TYR A 10 -9.446 -1.055 3.932 1.00 0.35 O ATOM 0 H TYR A 10 -4.710 -4.899 2.079 1.00 0.26 H new ATOM 0 HA TYR A 10 -7.010 -6.754 2.182 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.383 -4.664 0.069 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.845 -5.620 0.211 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -9.250 -5.282 2.377 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.302 -2.513 1.046 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -10.268 -3.532 3.775 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.300 -0.776 2.451 1.00 0.35 H new ATOM 0 HH TYR A 10 -8.993 -0.193 3.823 1.00 0.35 H new ATOM 162 N ASP A 11 -6.153 -8.232 0.337 1.00 0.29 N ATOM 163 CA ASP A 11 -5.589 -9.151 -0.642 1.00 0.31 C ATOM 164 C ASP A 11 -6.064 -8.776 -2.033 1.00 0.29 C ATOM 165 O ASP A 11 -7.269 -8.713 -2.286 1.00 0.33 O ATOM 166 CB ASP A 11 -5.996 -10.592 -0.348 1.00 0.41 C ATOM 167 CG ASP A 11 -5.461 -11.104 0.970 1.00 1.11 C ATOM 168 OD1 ASP A 11 -4.241 -11.315 1.079 1.00 1.55 O ATOM 169 OD2 ASP A 11 -6.267 -11.324 1.897 1.00 1.75 O ATOM 0 H ASP A 11 -7.028 -8.545 0.756 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.503 -9.077 -0.583 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -7.084 -10.662 -0.343 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -5.639 -11.235 -1.152 1.00 0.41 H new ATOM 174 N LEU A 12 -5.126 -8.536 -2.927 1.00 0.27 N ATOM 175 CA LEU A 12 -5.455 -8.090 -4.270 1.00 0.28 C ATOM 176 C LEU A 12 -5.634 -9.257 -5.236 1.00 0.31 C ATOM 177 O LEU A 12 -4.961 -10.279 -5.126 1.00 0.35 O ATOM 178 CB LEU A 12 -4.371 -7.142 -4.793 1.00 0.30 C ATOM 179 CG LEU A 12 -4.520 -5.671 -4.387 1.00 0.38 C ATOM 180 CD1 LEU A 12 -5.935 -5.190 -4.650 1.00 0.84 C ATOM 181 CD2 LEU A 12 -4.145 -5.456 -2.930 1.00 0.67 C ATOM 0 H LEU A 12 -4.127 -8.642 -2.749 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.407 -7.562 -4.211 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.402 -7.500 -4.444 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.358 -7.200 -5.881 1.00 0.30 H new ATOM 0 HG LEU A 12 -3.832 -5.085 -4.996 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -6.024 -4.144 -4.356 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.162 -5.290 -5.711 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.637 -5.790 -4.071 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -4.262 -4.403 -2.676 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.795 -6.057 -2.294 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -3.108 -5.754 -2.773 1.00 0.67 H new ATOM 193 N GLN A 13 -6.551 -9.080 -6.191 1.00 0.39 N ATOM 194 CA GLN A 13 -6.776 -10.059 -7.258 1.00 0.48 C ATOM 195 C GLN A 13 -5.499 -10.288 -8.063 1.00 0.51 C ATOM 196 O GLN A 13 -5.284 -11.359 -8.623 1.00 0.61 O ATOM 197 CB GLN A 13 -7.877 -9.567 -8.203 1.00 0.66 C ATOM 198 CG GLN A 13 -9.257 -9.493 -7.572 1.00 0.90 C ATOM 199 CD GLN A 13 -9.799 -10.855 -7.188 1.00 0.94 C ATOM 200 OE1 GLN A 13 -9.476 -11.866 -7.809 1.00 1.77 O ATOM 201 NE2 GLN A 13 -10.642 -10.891 -6.171 1.00 1.12 N ATOM 0 H GLN A 13 -7.155 -8.260 -6.247 1.00 0.39 H new ATOM 0 HA GLN A 13 -7.079 -10.997 -6.793 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -7.606 -8.578 -8.573 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -7.921 -10.230 -9.067 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -9.213 -8.861 -6.685 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -9.946 -9.016 -8.269 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -10.886 -10.031 -5.680 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -11.049 -11.779 -5.877 1.00 1.12 H new ATOM 210 N ASP A 14 -4.662 -9.259 -8.109 1.00 0.54 N ATOM 211 CA ASP A 14 -3.399 -9.310 -8.838 1.00 0.71 C ATOM 212 C ASP A 14 -2.434 -10.293 -8.194 1.00 0.68 C ATOM 213 O ASP A 14 -1.604 -10.903 -8.870 1.00 0.90 O ATOM 214 CB ASP A 14 -2.778 -7.911 -8.873 1.00 0.87 C ATOM 215 CG ASP A 14 -1.281 -7.928 -9.131 1.00 1.26 C ATOM 216 OD1 ASP A 14 -0.505 -8.099 -8.170 1.00 1.58 O ATOM 217 OD2 ASP A 14 -0.879 -7.793 -10.304 1.00 1.84 O ATOM 0 H ASP A 14 -4.838 -8.368 -7.644 1.00 0.54 H new ATOM 0 HA ASP A 14 -3.596 -9.651 -9.854 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -3.267 -7.322 -9.649 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -2.971 -7.411 -7.924 1.00 0.87 H new ATOM 222 N GLY A 15 -2.570 -10.463 -6.892 1.00 0.51 N ATOM 223 CA GLY A 15 -1.641 -11.291 -6.161 1.00 0.60 C ATOM 224 C GLY A 15 -0.833 -10.485 -5.168 1.00 0.50 C ATOM 225 O GLY A 15 -0.223 -11.039 -4.255 1.00 0.68 O ATOM 0 H GLY A 15 -3.308 -10.042 -6.328 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -2.188 -12.074 -5.635 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -0.968 -11.787 -6.860 1.00 0.60 H new ATOM 229 N SER A 16 -0.810 -9.174 -5.356 1.00 0.37 N ATOM 230 CA SER A 16 -0.151 -8.291 -4.410 1.00 0.31 C ATOM 231 C SER A 16 -1.021 -8.104 -3.171 1.00 0.23 C ATOM 232 O SER A 16 -2.106 -8.684 -3.066 1.00 0.26 O ATOM 233 CB SER A 16 0.158 -6.938 -5.051 1.00 0.41 C ATOM 234 OG SER A 16 0.908 -7.101 -6.243 1.00 0.91 O ATOM 0 H SER A 16 -1.238 -8.701 -6.152 1.00 0.37 H new ATOM 0 HA SER A 16 0.792 -8.750 -4.113 1.00 0.31 H new ATOM 0 HB2 SER A 16 -0.772 -6.415 -5.271 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.714 -6.317 -4.349 1.00 0.41 H new ATOM 0 HG SER A 16 0.327 -7.452 -6.950 1.00 0.91 H new ATOM 240 N LYS A 17 -0.554 -7.295 -2.241 1.00 0.21 N ATOM 241 CA LYS A 17 -1.243 -7.121 -0.981 1.00 0.22 C ATOM 242 C LYS A 17 -1.035 -5.691 -0.491 1.00 0.28 C ATOM 243 O LYS A 17 0.100 -5.234 -0.368 1.00 0.52 O ATOM 244 CB LYS A 17 -0.661 -8.122 0.023 1.00 0.28 C ATOM 245 CG LYS A 17 -1.585 -8.529 1.156 1.00 0.66 C ATOM 246 CD LYS A 17 -0.818 -9.333 2.201 1.00 0.84 C ATOM 247 CE LYS A 17 -1.715 -9.846 3.319 1.00 1.06 C ATOM 248 NZ LYS A 17 -2.469 -11.066 2.930 1.00 1.30 N ATOM 0 H LYS A 17 0.301 -6.748 -2.336 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.313 -7.297 -1.094 1.00 0.22 H new ATOM 0 HB2 LYS A 17 -0.362 -9.020 -0.518 1.00 0.28 H new ATOM 0 HB3 LYS A 17 0.244 -7.693 0.453 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -2.020 -7.642 1.617 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -2.411 -9.122 0.765 1.00 0.66 H new ATOM 0 HD2 LYS A 17 -0.328 -10.178 1.717 1.00 0.84 H new ATOM 0 HD3 LYS A 17 -0.032 -8.710 2.628 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -1.107 -10.063 4.197 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -2.418 -9.064 3.604 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -3.077 -11.365 3.719 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -3.058 -10.860 2.098 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -1.800 -11.829 2.700 1.00 1.30 H new ATOM 262 N VAL A 18 -2.110 -4.988 -0.188 1.00 0.20 N ATOM 263 CA VAL A 18 -1.995 -3.587 0.178 1.00 0.23 C ATOM 264 C VAL A 18 -2.140 -3.415 1.684 1.00 0.21 C ATOM 265 O VAL A 18 -3.148 -3.800 2.276 1.00 0.25 O ATOM 266 CB VAL A 18 -3.028 -2.707 -0.574 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.456 -3.107 -0.259 1.00 0.31 C ATOM 268 CG2 VAL A 18 -2.802 -1.238 -0.265 1.00 0.34 C ATOM 0 H VAL A 18 -3.061 -5.357 -0.187 1.00 0.20 H new ATOM 0 HA VAL A 18 -1.002 -3.251 -0.120 1.00 0.23 H new ATOM 0 HB VAL A 18 -2.876 -2.870 -1.641 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.144 -2.464 -0.808 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.617 -4.144 -0.553 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.636 -3.001 0.811 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.536 -0.636 -0.801 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -2.909 -1.071 0.807 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -1.798 -0.950 -0.578 1.00 0.34 H new ATOM 278 N HIS A 19 -1.112 -2.863 2.306 1.00 0.22 N ATOM 279 CA HIS A 19 -1.109 -2.679 3.749 1.00 0.22 C ATOM 280 C HIS A 19 -1.244 -1.198 4.062 1.00 0.23 C ATOM 281 O HIS A 19 -0.283 -0.444 3.951 1.00 0.31 O ATOM 282 CB HIS A 19 0.180 -3.233 4.387 1.00 0.29 C ATOM 283 CG HIS A 19 0.942 -4.195 3.527 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.585 -5.518 3.355 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.054 -4.009 2.785 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.450 -6.103 2.541 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.352 -5.208 2.183 1.00 0.39 N ATOM 0 H HIS A 19 -0.269 -2.534 1.836 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.950 -3.230 4.169 1.00 0.22 H new ATOM 0 HB2 HIS A 19 0.832 -2.397 4.639 1.00 0.29 H new ATOM 0 HB3 HIS A 19 -0.078 -3.729 5.322 1.00 0.29 H new ATOM 0 HD1 HIS A 19 -0.219 -5.973 3.787 1.00 0.36 H new ATOM 0 HD2 HIS A 19 2.608 -3.087 2.683 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.422 -7.135 2.224 1.00 0.39 H new ATOM 296 N VAL A 20 -2.439 -0.784 4.438 1.00 0.20 N ATOM 297 CA VAL A 20 -2.723 0.626 4.646 1.00 0.27 C ATOM 298 C VAL A 20 -2.225 1.067 6.018 1.00 0.29 C ATOM 299 O VAL A 20 -2.369 0.339 7.005 1.00 0.35 O ATOM 300 CB VAL A 20 -4.232 0.923 4.517 1.00 0.35 C ATOM 301 CG1 VAL A 20 -4.451 2.355 4.060 1.00 0.57 C ATOM 302 CG2 VAL A 20 -4.897 -0.051 3.556 1.00 0.73 C ATOM 0 H VAL A 20 -3.231 -1.404 4.606 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.199 1.188 3.872 1.00 0.27 H new ATOM 0 HB VAL A 20 -4.690 0.796 5.498 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -5.520 2.550 3.973 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -4.015 3.040 4.787 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -3.975 2.504 3.091 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -5.960 0.179 3.482 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.437 0.038 2.572 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.771 -1.069 3.925 1.00 0.73 H new ATOM 312 N PHE A 21 -1.638 2.254 6.072 1.00 0.34 N ATOM 313 CA PHE A 21 -0.976 2.727 7.279 1.00 0.41 C ATOM 314 C PHE A 21 -1.802 3.771 8.013 1.00 0.50 C ATOM 315 O PHE A 21 -2.720 4.367 7.451 1.00 0.57 O ATOM 316 CB PHE A 21 0.389 3.327 6.939 1.00 0.46 C ATOM 317 CG PHE A 21 1.327 2.349 6.305 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.991 1.419 7.079 1.00 0.46 C ATOM 319 CD2 PHE A 21 1.544 2.359 4.939 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.859 0.521 6.505 1.00 0.50 C ATOM 321 CE2 PHE A 21 2.415 1.461 4.360 1.00 0.49 C ATOM 322 CZ PHE A 21 3.052 0.539 5.117 1.00 0.52 C ATOM 0 H PHE A 21 -1.607 2.909 5.291 1.00 0.34 H new ATOM 0 HA PHE A 21 -0.855 1.862 7.931 1.00 0.41 H new ATOM 0 HB2 PHE A 21 0.248 4.173 6.266 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.843 3.717 7.850 1.00 0.46 H new ATOM 0 HD1 PHE A 21 1.827 1.397 8.146 1.00 0.46 H new ATOM 0 HD2 PHE A 21 1.026 3.077 4.320 1.00 0.45 H new ATOM 0 HE1 PHE A 21 3.388 -0.193 7.119 1.00 0.50 H new ATOM 0 HE2 PHE A 21 2.590 1.494 3.295 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.708 -0.182 4.653 1.00 0.52 H new ATOM 332 N LYS A 22 -1.432 3.999 9.268 1.00 0.56 N ATOM 333 CA LYS A 22 -2.044 5.034 10.095 1.00 0.69 C ATOM 334 C LYS A 22 -1.688 6.415 9.563 1.00 0.82 C ATOM 335 O LYS A 22 -2.292 7.417 9.942 1.00 1.03 O ATOM 336 CB LYS A 22 -1.555 4.900 11.537 1.00 0.78 C ATOM 337 CG LYS A 22 -1.831 3.539 12.148 1.00 0.90 C ATOM 338 CD LYS A 22 -1.071 3.342 13.448 1.00 1.14 C ATOM 339 CE LYS A 22 -1.377 1.988 14.067 1.00 1.17 C ATOM 340 NZ LYS A 22 -2.757 1.930 14.623 1.00 1.77 N ATOM 0 H LYS A 22 -0.699 3.471 9.742 1.00 0.56 H new ATOM 0 HA LYS A 22 -3.127 4.911 10.065 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -0.482 5.092 11.567 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -2.033 5.666 12.147 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -2.900 3.433 12.332 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -1.550 2.759 11.441 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -0.000 3.426 13.262 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -1.335 4.133 14.150 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -1.256 1.209 13.314 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -0.658 1.780 14.859 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 -2.932 0.985 15.021 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 -2.860 2.645 15.371 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -3.445 2.120 13.866 1.00 1.77 H new ATOM 354 N ASP A 23 -0.685 6.457 8.698 1.00 0.84 N ATOM 355 CA ASP A 23 -0.239 7.698 8.084 1.00 1.06 C ATOM 356 C ASP A 23 -1.305 8.261 7.147 1.00 1.15 C ATOM 357 O ASP A 23 -1.360 9.462 6.900 1.00 1.40 O ATOM 358 CB ASP A 23 1.062 7.458 7.317 1.00 1.14 C ATOM 359 CG ASP A 23 1.638 8.733 6.733 1.00 1.26 C ATOM 360 OD1 ASP A 23 2.066 9.610 7.513 1.00 1.41 O ATOM 361 OD2 ASP A 23 1.670 8.857 5.496 1.00 1.83 O ATOM 0 H ASP A 23 -0.159 5.634 8.403 1.00 0.84 H new ATOM 0 HA ASP A 23 -0.064 8.429 8.874 1.00 1.06 H new ATOM 0 HB2 ASP A 23 1.795 7.005 7.985 1.00 1.14 H new ATOM 0 HB3 ASP A 23 0.879 6.745 6.513 1.00 1.14 H new ATOM 366 N GLY A 24 -2.160 7.386 6.634 1.00 1.05 N ATOM 367 CA GLY A 24 -3.222 7.827 5.753 1.00 1.21 C ATOM 368 C GLY A 24 -3.031 7.354 4.326 1.00 1.09 C ATOM 369 O GLY A 24 -3.864 7.615 3.462 1.00 1.27 O ATOM 0 H GLY A 24 -2.137 6.382 6.812 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -4.177 7.459 6.129 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -3.272 8.916 5.767 1.00 1.21 H new ATOM 373 N LYS A 25 -1.928 6.667 4.073 1.00 0.85 N ATOM 374 CA LYS A 25 -1.660 6.134 2.746 1.00 0.76 C ATOM 375 C LYS A 25 -1.548 4.618 2.773 1.00 0.55 C ATOM 376 O LYS A 25 -1.540 4.004 3.845 1.00 0.49 O ATOM 377 CB LYS A 25 -0.408 6.762 2.140 1.00 0.92 C ATOM 378 CG LYS A 25 0.736 6.966 3.118 1.00 1.38 C ATOM 379 CD LYS A 25 1.398 5.660 3.533 1.00 1.95 C ATOM 380 CE LYS A 25 2.633 5.912 4.383 1.00 2.74 C ATOM 381 NZ LYS A 25 3.648 6.717 3.653 1.00 3.23 N ATOM 0 H LYS A 25 -1.207 6.466 4.765 1.00 0.85 H new ATOM 0 HA LYS A 25 -2.506 6.395 2.111 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -0.061 6.131 1.322 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -0.675 7.726 1.707 1.00 0.92 H new ATOM 0 HG2 LYS A 25 1.483 7.619 2.665 1.00 1.38 H new ATOM 0 HG3 LYS A 25 0.362 7.477 4.006 1.00 1.38 H new ATOM 0 HD2 LYS A 25 0.687 5.051 4.092 1.00 1.95 H new ATOM 0 HD3 LYS A 25 1.675 5.092 2.645 1.00 1.95 H new ATOM 0 HE2 LYS A 25 2.346 6.431 5.297 1.00 2.74 H new ATOM 0 HE3 LYS A 25 3.070 4.959 4.681 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 4.469 6.883 4.270 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 3.953 6.202 2.802 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 3.233 7.629 3.376 1.00 3.23 H new ATOM 395 N MET A 26 -1.448 4.020 1.597 1.00 0.53 N ATOM 396 CA MET A 26 -1.439 2.570 1.486 1.00 0.43 C ATOM 397 C MET A 26 -0.069 2.062 1.094 1.00 0.50 C ATOM 398 O MET A 26 0.547 2.554 0.147 1.00 0.90 O ATOM 399 CB MET A 26 -2.456 2.097 0.452 1.00 0.52 C ATOM 400 CG MET A 26 -3.862 2.596 0.708 1.00 0.54 C ATOM 401 SD MET A 26 -5.053 1.956 -0.480 1.00 0.84 S ATOM 402 CE MET A 26 -6.488 2.911 -0.013 1.00 1.06 C ATOM 0 H MET A 26 -1.372 4.514 0.708 1.00 0.53 H new ATOM 0 HA MET A 26 -1.704 2.170 2.465 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.137 2.428 -0.536 1.00 0.52 H new ATOM 0 HB3 MET A 26 -2.464 1.007 0.436 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.168 2.308 1.714 1.00 0.54 H new ATOM 0 HG3 MET A 26 -3.869 3.685 0.672 1.00 0.54 H new ATOM 0 HE1 MET A 26 -7.195 2.934 -0.842 1.00 1.06 H new ATOM 0 HE2 MET A 26 -6.962 2.454 0.856 1.00 1.06 H new ATOM 0 HE3 MET A 26 -6.184 3.928 0.233 1.00 1.06 H new ATOM 412 N GLY A 27 0.399 1.068 1.818 1.00 0.39 N ATOM 413 CA GLY A 27 1.642 0.433 1.470 1.00 0.45 C ATOM 414 C GLY A 27 1.427 -0.630 0.433 1.00 0.37 C ATOM 415 O GLY A 27 1.113 -1.777 0.756 1.00 0.42 O ATOM 0 H GLY A 27 -0.062 0.688 2.645 1.00 0.39 H new ATOM 0 HA2 GLY A 27 2.343 1.178 1.093 1.00 0.45 H new ATOM 0 HA3 GLY A 27 2.092 -0.007 2.360 1.00 0.45 H new ATOM 419 N MET A 28 1.549 -0.239 -0.817 1.00 0.45 N ATOM 420 CA MET A 28 1.362 -1.159 -1.913 1.00 0.48 C ATOM 421 C MET A 28 2.587 -2.051 -2.070 1.00 0.46 C ATOM 422 O MET A 28 3.615 -1.626 -2.586 1.00 0.57 O ATOM 423 CB MET A 28 1.082 -0.394 -3.209 1.00 0.62 C ATOM 424 CG MET A 28 0.991 -1.282 -4.431 1.00 0.73 C ATOM 425 SD MET A 28 -0.662 -1.924 -4.794 1.00 0.76 S ATOM 426 CE MET A 28 -1.202 -2.607 -3.237 1.00 0.41 C ATOM 0 H MET A 28 1.778 0.714 -1.098 1.00 0.45 H new ATOM 0 HA MET A 28 0.501 -1.791 -1.695 1.00 0.48 H new ATOM 0 HB2 MET A 28 0.148 0.157 -3.101 1.00 0.62 H new ATOM 0 HB3 MET A 28 1.871 0.342 -3.364 1.00 0.62 H new ATOM 0 HG2 MET A 28 1.343 -0.720 -5.296 1.00 0.73 H new ATOM 0 HG3 MET A 28 1.670 -2.124 -4.300 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.108 -3.193 -3.392 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.420 -3.248 -2.830 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.409 -1.798 -2.537 1.00 0.41 H new ATOM 436 N GLU A 29 2.465 -3.272 -1.589 1.00 0.41 N ATOM 437 CA GLU A 29 3.508 -4.274 -1.726 1.00 0.45 C ATOM 438 C GLU A 29 2.887 -5.526 -2.287 1.00 0.50 C ATOM 439 O GLU A 29 1.678 -5.586 -2.509 1.00 0.80 O ATOM 440 CB GLU A 29 4.166 -4.617 -0.377 1.00 0.52 C ATOM 441 CG GLU A 29 5.025 -3.516 0.198 1.00 0.90 C ATOM 442 CD GLU A 29 5.659 -3.876 1.530 1.00 1.66 C ATOM 443 OE1 GLU A 29 4.960 -4.452 2.386 1.00 2.22 O ATOM 444 OE2 GLU A 29 6.859 -3.584 1.728 1.00 2.06 O ATOM 0 H GLU A 29 1.638 -3.600 -1.090 1.00 0.41 H new ATOM 0 HA GLU A 29 4.280 -3.874 -2.383 1.00 0.45 H new ATOM 0 HB2 GLU A 29 3.385 -4.864 0.342 1.00 0.52 H new ATOM 0 HB3 GLU A 29 4.778 -5.510 -0.502 1.00 0.52 H new ATOM 0 HG2 GLU A 29 5.812 -3.270 -0.515 1.00 0.90 H new ATOM 0 HG3 GLU A 29 4.417 -2.620 0.324 1.00 0.90 H new ATOM 451 N ASN A 30 3.701 -6.516 -2.545 1.00 0.49 N ATOM 452 CA ASN A 30 3.177 -7.835 -2.776 1.00 0.57 C ATOM 453 C ASN A 30 2.876 -8.454 -1.410 1.00 0.57 C ATOM 454 O ASN A 30 3.123 -7.815 -0.384 1.00 0.72 O ATOM 455 CB ASN A 30 4.157 -8.676 -3.603 1.00 0.74 C ATOM 456 CG ASN A 30 5.523 -8.861 -2.951 1.00 0.87 C ATOM 457 OD1 ASN A 30 5.681 -8.744 -1.737 1.00 1.56 O ATOM 458 ND2 ASN A 30 6.518 -9.180 -3.761 1.00 1.08 N ATOM 0 H ASN A 30 4.716 -6.436 -2.600 1.00 0.49 H new ATOM 0 HA ASN A 30 2.259 -7.794 -3.362 1.00 0.57 H new ATOM 0 HB2 ASN A 30 3.716 -9.657 -3.782 1.00 0.74 H new ATOM 0 HB3 ASN A 30 4.292 -8.205 -4.576 1.00 0.74 H new ATOM 0 HD21 ASN A 30 7.452 -9.337 -3.384 1.00 1.08 H new ATOM 0 HD22 ASN A 30 6.351 -9.269 -4.763 1.00 1.08 H new ATOM 465 N LYS A 31 2.347 -9.667 -1.371 1.00 0.60 N ATOM 466 CA LYS A 31 1.980 -10.282 -0.090 1.00 0.67 C ATOM 467 C LYS A 31 3.193 -10.459 0.818 1.00 0.81 C ATOM 468 O LYS A 31 3.052 -10.643 2.027 1.00 0.99 O ATOM 469 CB LYS A 31 1.307 -11.646 -0.285 1.00 0.82 C ATOM 470 CG LYS A 31 2.239 -12.708 -0.842 1.00 0.89 C ATOM 471 CD LYS A 31 2.404 -12.566 -2.339 1.00 1.58 C ATOM 472 CE LYS A 31 1.365 -13.393 -3.078 1.00 2.00 C ATOM 473 NZ LYS A 31 1.416 -13.181 -4.547 1.00 2.72 N ATOM 0 H LYS A 31 2.162 -10.243 -2.192 1.00 0.60 H new ATOM 0 HA LYS A 31 1.274 -9.599 0.382 1.00 0.67 H new ATOM 0 HB2 LYS A 31 0.911 -11.987 0.672 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.458 -11.530 -0.958 1.00 0.82 H new ATOM 0 HG2 LYS A 31 3.213 -12.630 -0.358 1.00 0.89 H new ATOM 0 HG3 LYS A 31 1.846 -13.698 -0.610 1.00 0.89 H new ATOM 0 HD2 LYS A 31 2.309 -11.518 -2.622 1.00 1.58 H new ATOM 0 HD3 LYS A 31 3.404 -12.886 -2.631 1.00 1.58 H new ATOM 0 HE2 LYS A 31 1.523 -14.449 -2.860 1.00 2.00 H new ATOM 0 HE3 LYS A 31 0.371 -13.137 -2.710 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 1.031 -14.017 -5.032 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 0.851 -12.345 -4.797 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 2.402 -13.033 -4.842 1.00 2.72 H new ATOM 487 N PHE A 32 4.380 -10.392 0.233 1.00 0.88 N ATOM 488 CA PHE A 32 5.603 -10.682 0.961 1.00 1.15 C ATOM 489 C PHE A 32 6.136 -9.457 1.706 1.00 1.25 C ATOM 490 O PHE A 32 6.742 -9.599 2.766 1.00 1.58 O ATOM 491 CB PHE A 32 6.670 -11.209 0.006 1.00 1.33 C ATOM 492 CG PHE A 32 6.235 -12.403 -0.787 1.00 1.42 C ATOM 493 CD1 PHE A 32 5.868 -13.577 -0.148 1.00 1.57 C ATOM 494 CD2 PHE A 32 6.184 -12.350 -2.171 1.00 1.55 C ATOM 495 CE1 PHE A 32 5.458 -14.675 -0.878 1.00 1.72 C ATOM 496 CE2 PHE A 32 5.774 -13.445 -2.904 1.00 1.79 C ATOM 497 CZ PHE A 32 5.449 -14.625 -2.252 1.00 1.84 C ATOM 0 H PHE A 32 4.521 -10.139 -0.745 1.00 0.88 H new ATOM 0 HA PHE A 32 5.364 -11.443 1.704 1.00 1.15 H new ATOM 0 HB2 PHE A 32 6.955 -10.412 -0.681 1.00 1.33 H new ATOM 0 HB3 PHE A 32 7.560 -11.469 0.579 1.00 1.33 H new ATOM 0 HD1 PHE A 32 5.903 -13.633 0.930 1.00 1.57 H new ATOM 0 HD2 PHE A 32 6.468 -11.442 -2.681 1.00 1.55 H new ATOM 0 HE1 PHE A 32 5.144 -15.574 -0.369 1.00 1.72 H new ATOM 0 HE2 PHE A 32 5.707 -13.383 -3.980 1.00 1.79 H new ATOM 0 HZ PHE A 32 5.189 -15.504 -2.823 1.00 1.84 H new ATOM 507 N GLY A 33 5.919 -8.256 1.168 1.00 1.02 N ATOM 508 CA GLY A 33 6.491 -7.085 1.785 1.00 1.13 C ATOM 509 C GLY A 33 7.716 -6.614 1.040 1.00 1.18 C ATOM 510 O GLY A 33 8.609 -5.995 1.614 1.00 1.33 O ATOM 0 H GLY A 33 5.365 -8.082 0.329 1.00 1.02 H new ATOM 0 HA2 GLY A 33 5.750 -6.286 1.811 1.00 1.13 H new ATOM 0 HA3 GLY A 33 6.755 -7.309 2.819 1.00 1.13 H new ATOM 514 N LYS A 34 7.764 -6.937 -0.244 1.00 1.09 N ATOM 515 CA LYS A 34 8.830 -6.471 -1.111 1.00 1.16 C ATOM 516 C LYS A 34 8.417 -5.154 -1.745 1.00 1.09 C ATOM 517 O LYS A 34 7.269 -5.009 -2.175 1.00 1.06 O ATOM 518 CB LYS A 34 9.157 -7.506 -2.195 1.00 1.21 C ATOM 519 CG LYS A 34 10.091 -8.626 -1.737 1.00 1.70 C ATOM 520 CD LYS A 34 9.492 -9.453 -0.606 1.00 1.87 C ATOM 521 CE LYS A 34 10.451 -10.534 -0.124 1.00 1.99 C ATOM 522 NZ LYS A 34 10.699 -11.569 -1.163 1.00 2.39 N ATOM 0 H LYS A 34 7.071 -7.524 -0.708 1.00 1.09 H new ATOM 0 HA LYS A 34 9.730 -6.325 -0.514 1.00 1.16 H new ATOM 0 HB2 LYS A 34 8.226 -7.948 -2.551 1.00 1.21 H new ATOM 0 HB3 LYS A 34 9.612 -6.994 -3.043 1.00 1.21 H new ATOM 0 HG2 LYS A 34 10.314 -9.278 -2.582 1.00 1.70 H new ATOM 0 HG3 LYS A 34 11.037 -8.195 -1.408 1.00 1.70 H new ATOM 0 HD2 LYS A 34 9.235 -8.798 0.226 1.00 1.87 H new ATOM 0 HD3 LYS A 34 8.565 -9.915 -0.946 1.00 1.87 H new ATOM 0 HE2 LYS A 34 11.397 -10.076 0.163 1.00 1.99 H new ATOM 0 HE3 LYS A 34 10.043 -11.008 0.768 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 11.260 -12.344 -0.754 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 9.791 -11.942 -1.505 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 11.220 -11.146 -1.957 1.00 2.39 H new ATOM 536 N SER A 35 9.343 -4.206 -1.782 1.00 1.24 N ATOM 537 CA SER A 35 9.067 -2.864 -2.283 1.00 1.24 C ATOM 538 C SER A 35 8.528 -2.901 -3.713 1.00 1.03 C ATOM 539 O SER A 35 9.270 -3.124 -4.670 1.00 1.11 O ATOM 540 CB SER A 35 10.341 -2.023 -2.215 1.00 1.52 C ATOM 541 OG SER A 35 10.931 -2.107 -0.926 1.00 2.05 O ATOM 0 H SER A 35 10.303 -4.343 -1.467 1.00 1.24 H new ATOM 0 HA SER A 35 8.299 -2.413 -1.655 1.00 1.24 H new ATOM 0 HB2 SER A 35 11.050 -2.367 -2.968 1.00 1.52 H new ATOM 0 HB3 SER A 35 10.109 -0.984 -2.447 1.00 1.52 H new ATOM 0 HG SER A 35 11.746 -1.563 -0.903 1.00 2.05 H new ATOM 547 N MET A 36 7.228 -2.681 -3.844 1.00 0.86 N ATOM 548 CA MET A 36 6.563 -2.742 -5.129 1.00 0.70 C ATOM 549 C MET A 36 5.831 -1.430 -5.384 1.00 0.69 C ATOM 550 O MET A 36 5.499 -0.701 -4.448 1.00 0.94 O ATOM 551 CB MET A 36 5.608 -3.949 -5.142 1.00 0.58 C ATOM 552 CG MET A 36 4.950 -4.232 -6.483 1.00 0.87 C ATOM 553 SD MET A 36 3.333 -3.454 -6.653 1.00 0.90 S ATOM 554 CE MET A 36 2.412 -4.356 -5.406 1.00 0.45 C ATOM 0 H MET A 36 6.610 -2.456 -3.064 1.00 0.86 H new ATOM 0 HA MET A 36 7.287 -2.876 -5.932 1.00 0.70 H new ATOM 0 HB2 MET A 36 6.162 -4.835 -4.832 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.828 -3.784 -4.399 1.00 0.58 H new ATOM 0 HG2 MET A 36 5.602 -3.880 -7.283 1.00 0.87 H new ATOM 0 HG3 MET A 36 4.844 -5.309 -6.609 1.00 0.87 H new ATOM 0 HE1 MET A 36 1.348 -4.312 -5.637 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.738 -5.396 -5.394 1.00 0.45 H new ATOM 0 HE3 MET A 36 2.589 -3.909 -4.428 1.00 0.45 H new ATOM 564 N ASN A 37 5.616 -1.107 -6.652 1.00 0.61 N ATOM 565 CA ASN A 37 5.063 0.186 -7.017 1.00 0.63 C ATOM 566 C ASN A 37 3.999 0.044 -8.091 1.00 0.51 C ATOM 567 O ASN A 37 4.279 -0.374 -9.214 1.00 0.64 O ATOM 568 CB ASN A 37 6.171 1.126 -7.500 1.00 0.87 C ATOM 569 CG ASN A 37 7.216 1.383 -6.430 1.00 1.13 C ATOM 570 OD1 ASN A 37 7.108 2.339 -5.655 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.222 0.519 -6.371 1.00 1.15 N ATOM 0 H ASN A 37 5.816 -1.721 -7.441 1.00 0.61 H new ATOM 0 HA ASN A 37 4.598 0.612 -6.128 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.652 0.696 -8.378 1.00 0.87 H new ATOM 0 HB3 ASN A 37 5.731 2.074 -7.810 1.00 0.87 H new ATOM 0 HD21 ASN A 37 8.948 0.630 -5.664 1.00 1.15 H new ATOM 0 HD22 ASN A 37 8.269 -0.256 -7.033 1.00 1.15 H new ATOM 578 N MET A 38 2.779 0.383 -7.722 1.00 0.50 N ATOM 579 CA MET A 38 1.657 0.377 -8.643 1.00 0.52 C ATOM 580 C MET A 38 1.329 1.799 -9.069 1.00 0.58 C ATOM 581 O MET A 38 1.268 2.700 -8.230 1.00 0.63 O ATOM 582 CB MET A 38 0.436 -0.260 -7.977 1.00 0.54 C ATOM 583 CG MET A 38 -0.881 0.107 -8.644 1.00 0.74 C ATOM 584 SD MET A 38 -2.304 -0.644 -7.842 1.00 0.73 S ATOM 585 CE MET A 38 -2.032 -2.370 -8.247 1.00 0.76 C ATOM 0 H MET A 38 2.537 0.671 -6.774 1.00 0.50 H new ATOM 0 HA MET A 38 1.926 -0.206 -9.524 1.00 0.52 H new ATOM 0 HB2 MET A 38 0.550 -1.344 -7.989 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.402 0.046 -6.931 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.996 1.191 -8.637 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.853 -0.204 -9.688 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.960 -2.926 -8.112 1.00 0.76 H new ATOM 0 HE2 MET A 38 -1.707 -2.454 -9.284 1.00 0.76 H new ATOM 0 HE3 MET A 38 -1.264 -2.781 -7.592 1.00 0.76 H new ATOM 595 N PRO A 39 1.137 2.020 -10.375 1.00 0.67 N ATOM 596 CA PRO A 39 0.700 3.314 -10.891 1.00 0.79 C ATOM 597 C PRO A 39 -0.656 3.717 -10.316 1.00 0.70 C ATOM 598 O PRO A 39 -1.596 2.916 -10.285 1.00 0.79 O ATOM 599 CB PRO A 39 0.598 3.096 -12.407 1.00 0.99 C ATOM 600 CG PRO A 39 0.566 1.616 -12.593 1.00 1.06 C ATOM 601 CD PRO A 39 1.346 1.036 -11.450 1.00 0.75 C ATOM 0 HA PRO A 39 1.387 4.116 -10.621 1.00 0.79 H new ATOM 0 HB2 PRO A 39 -0.300 3.562 -12.811 1.00 0.99 H new ATOM 0 HB3 PRO A 39 1.448 3.539 -12.926 1.00 0.99 H new ATOM 0 HG2 PRO A 39 -0.459 1.245 -12.593 1.00 1.06 H new ATOM 0 HG3 PRO A 39 1.007 1.334 -13.549 1.00 1.06 H new ATOM 0 HD2 PRO A 39 0.979 0.048 -11.170 1.00 0.75 H new ATOM 0 HD3 PRO A 39 2.402 0.925 -11.697 1.00 0.75 H new ATOM 609 N GLU A 40 -0.744 4.951 -9.853 1.00 0.75 N ATOM 610 CA GLU A 40 -1.975 5.475 -9.288 1.00 0.81 C ATOM 611 C GLU A 40 -3.070 5.514 -10.354 1.00 0.68 C ATOM 612 O GLU A 40 -2.818 5.850 -11.515 1.00 0.79 O ATOM 613 CB GLU A 40 -1.751 6.877 -8.688 1.00 1.09 C ATOM 614 CG GLU A 40 -1.123 7.892 -9.640 1.00 1.50 C ATOM 615 CD GLU A 40 0.379 7.722 -9.798 1.00 2.02 C ATOM 616 OE1 GLU A 40 0.808 6.918 -10.656 1.00 2.58 O ATOM 617 OE2 GLU A 40 1.141 8.393 -9.072 1.00 2.41 O ATOM 0 H GLU A 40 0.030 5.615 -9.858 1.00 0.75 H new ATOM 0 HA GLU A 40 -2.294 4.812 -8.484 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -2.710 7.267 -8.346 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -1.113 6.782 -7.809 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -1.596 7.803 -10.618 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -1.331 8.898 -9.276 1.00 1.50 H new ATOM 624 N GLY A 41 -4.281 5.152 -9.959 1.00 0.68 N ATOM 625 CA GLY A 41 -5.382 5.063 -10.898 1.00 0.66 C ATOM 626 C GLY A 41 -5.847 3.634 -11.075 1.00 0.58 C ATOM 627 O GLY A 41 -6.970 3.384 -11.514 1.00 0.76 O ATOM 0 H GLY A 41 -4.523 4.916 -8.997 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -6.212 5.676 -10.546 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -5.073 5.468 -11.862 1.00 0.66 H new ATOM 631 N LYS A 42 -4.970 2.700 -10.721 1.00 0.50 N ATOM 632 CA LYS A 42 -5.273 1.276 -10.801 1.00 0.47 C ATOM 633 C LYS A 42 -6.450 0.899 -9.911 1.00 0.40 C ATOM 634 O LYS A 42 -6.509 1.287 -8.741 1.00 0.43 O ATOM 635 CB LYS A 42 -4.052 0.463 -10.381 1.00 0.58 C ATOM 636 CG LYS A 42 -2.985 0.326 -11.451 1.00 0.78 C ATOM 637 CD LYS A 42 -3.172 -0.948 -12.254 1.00 1.21 C ATOM 638 CE LYS A 42 -1.959 -1.243 -13.116 1.00 1.43 C ATOM 639 NZ LYS A 42 -2.074 -2.563 -13.789 1.00 2.29 N ATOM 0 H LYS A 42 -4.034 2.908 -10.372 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.539 1.054 -11.835 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.608 0.928 -9.501 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -4.380 -0.533 -10.084 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -3.022 1.188 -12.118 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.999 0.325 -10.987 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -3.351 -1.783 -11.577 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -4.055 -0.855 -12.886 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -1.846 -0.460 -13.866 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -1.061 -1.226 -12.499 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -1.228 -2.732 -14.370 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -2.157 -3.312 -13.072 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -2.918 -2.570 -14.397 1.00 2.29 H new ATOM 653 N VAL A 43 -7.375 0.140 -10.467 1.00 0.42 N ATOM 654 CA VAL A 43 -8.492 -0.386 -9.703 1.00 0.41 C ATOM 655 C VAL A 43 -8.047 -1.605 -8.899 1.00 0.39 C ATOM 656 O VAL A 43 -7.869 -2.693 -9.449 1.00 0.54 O ATOM 657 CB VAL A 43 -9.665 -0.782 -10.619 1.00 0.46 C ATOM 658 CG1 VAL A 43 -10.843 -1.269 -9.795 1.00 0.50 C ATOM 659 CG2 VAL A 43 -10.081 0.385 -11.503 1.00 0.51 C ATOM 0 H VAL A 43 -7.375 -0.128 -11.451 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.831 0.400 -9.029 1.00 0.41 H new ATOM 0 HB VAL A 43 -9.332 -1.596 -11.263 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -11.662 -1.544 -10.459 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -10.543 -2.138 -9.209 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -11.171 -0.475 -9.124 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -10.911 0.081 -12.141 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -10.392 1.222 -10.878 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -9.239 0.689 -12.124 1.00 0.51 H new ATOM 669 N MET A 44 -7.840 -1.417 -7.606 1.00 0.31 N ATOM 670 CA MET A 44 -7.420 -2.511 -6.745 1.00 0.31 C ATOM 671 C MET A 44 -8.631 -3.259 -6.216 1.00 0.29 C ATOM 672 O MET A 44 -9.307 -2.791 -5.308 1.00 0.40 O ATOM 673 CB MET A 44 -6.586 -1.989 -5.574 1.00 0.39 C ATOM 674 CG MET A 44 -5.353 -1.232 -6.013 1.00 0.49 C ATOM 675 SD MET A 44 -4.205 -0.900 -4.667 1.00 0.59 S ATOM 676 CE MET A 44 -4.980 0.476 -3.826 1.00 0.69 C ATOM 0 H MET A 44 -7.955 -0.522 -7.131 1.00 0.31 H new ATOM 0 HA MET A 44 -6.807 -3.192 -7.336 1.00 0.31 H new ATOM 0 HB2 MET A 44 -7.205 -1.337 -4.958 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.285 -2.829 -4.947 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.840 -1.804 -6.786 1.00 0.49 H new ATOM 0 HG3 MET A 44 -5.656 -0.287 -6.464 1.00 0.49 H new ATOM 0 HE1 MET A 44 -4.221 1.209 -3.552 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.711 0.941 -4.487 1.00 0.69 H new ATOM 0 HE3 MET A 44 -5.480 0.118 -2.926 1.00 0.69 H new ATOM 686 N GLU A 45 -8.906 -4.421 -6.782 1.00 0.32 N ATOM 687 CA GLU A 45 -10.017 -5.227 -6.314 1.00 0.29 C ATOM 688 C GLU A 45 -9.520 -6.281 -5.340 1.00 0.27 C ATOM 689 O GLU A 45 -8.608 -7.055 -5.650 1.00 0.35 O ATOM 690 CB GLU A 45 -10.762 -5.878 -7.482 1.00 0.39 C ATOM 691 CG GLU A 45 -12.054 -6.564 -7.056 1.00 0.39 C ATOM 692 CD GLU A 45 -12.856 -7.103 -8.224 1.00 0.52 C ATOM 693 OE1 GLU A 45 -12.598 -8.246 -8.652 1.00 0.73 O ATOM 694 OE2 GLU A 45 -13.759 -6.390 -8.710 1.00 0.75 O ATOM 0 H GLU A 45 -8.381 -4.823 -7.558 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.721 -4.573 -5.798 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.990 -5.118 -8.229 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -10.110 -6.609 -7.960 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.816 -7.383 -6.378 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.667 -5.856 -6.498 1.00 0.39 H new ATOM 701 N THR A 46 -10.097 -6.282 -4.150 1.00 0.22 N ATOM 702 CA THR A 46 -9.744 -7.249 -3.132 1.00 0.26 C ATOM 703 C THR A 46 -10.366 -8.604 -3.456 1.00 0.31 C ATOM 704 O THR A 46 -11.216 -8.707 -4.344 1.00 0.31 O ATOM 705 CB THR A 46 -10.218 -6.793 -1.736 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.649 -6.847 -1.659 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.752 -5.375 -1.443 1.00 0.33 C ATOM 0 H THR A 46 -10.817 -5.617 -3.867 1.00 0.22 H new ATOM 0 HA THR A 46 -8.657 -7.334 -3.120 1.00 0.26 H new ATOM 0 HB THR A 46 -9.786 -7.467 -0.996 1.00 0.32 H new ATOM 0 HG1 THR A 46 -11.947 -6.439 -0.819 1.00 0.37 H new ATOM 0 HG21 THR A 46 -10.098 -5.075 -0.454 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.663 -5.336 -1.474 1.00 0.33 H new ATOM 0 HG23 THR A 46 -10.161 -4.696 -2.191 1.00 0.33 H new ATOM 715 N ARG A 47 -9.961 -9.640 -2.735 1.00 0.46 N ATOM 716 CA ARG A 47 -10.558 -10.960 -2.918 1.00 0.55 C ATOM 717 C ARG A 47 -11.953 -11.020 -2.302 1.00 0.48 C ATOM 718 O ARG A 47 -12.589 -12.072 -2.285 1.00 0.53 O ATOM 719 CB ARG A 47 -9.679 -12.053 -2.318 1.00 0.82 C ATOM 720 CG ARG A 47 -8.388 -12.293 -3.080 1.00 1.00 C ATOM 721 CD ARG A 47 -7.634 -13.478 -2.506 1.00 0.98 C ATOM 722 NE ARG A 47 -7.351 -13.299 -1.081 1.00 1.56 N ATOM 723 CZ ARG A 47 -7.467 -14.258 -0.160 1.00 2.17 C ATOM 724 NH1 ARG A 47 -7.848 -15.477 -0.505 1.00 2.46 N ATOM 725 NH2 ARG A 47 -7.198 -13.986 1.111 1.00 3.05 N ATOM 0 H ARG A 47 -9.230 -9.596 -2.025 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.641 -11.132 -3.991 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -9.438 -11.787 -1.289 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -10.246 -12.983 -2.282 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -8.610 -12.473 -4.132 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -7.762 -11.402 -3.034 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -8.219 -14.386 -2.650 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -6.698 -13.612 -3.049 1.00 0.98 H new ATOM 0 HE ARG A 47 -7.044 -12.377 -0.770 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -8.055 -15.689 -1.481 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -7.934 -16.204 0.205 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -6.904 -13.047 1.380 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -7.285 -14.716 1.818 1.00 3.05 H new ATOM 739 N ASP A 48 -12.422 -9.888 -1.793 1.00 0.45 N ATOM 740 CA ASP A 48 -13.773 -9.787 -1.264 1.00 0.50 C ATOM 741 C ASP A 48 -14.683 -9.217 -2.345 1.00 0.41 C ATOM 742 O ASP A 48 -15.910 -9.256 -2.243 1.00 0.54 O ATOM 743 CB ASP A 48 -13.783 -8.892 -0.018 1.00 0.63 C ATOM 744 CG ASP A 48 -15.142 -8.808 0.652 1.00 1.33 C ATOM 745 OD1 ASP A 48 -15.544 -9.789 1.311 1.00 1.66 O ATOM 746 OD2 ASP A 48 -15.798 -7.748 0.556 1.00 2.02 O ATOM 0 H ASP A 48 -11.883 -9.024 -1.736 1.00 0.45 H new ATOM 0 HA ASP A 48 -14.134 -10.774 -0.974 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -13.055 -9.272 0.699 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -13.461 -7.889 -0.298 1.00 0.63 H new ATOM 751 N GLY A 49 -14.060 -8.719 -3.408 1.00 0.30 N ATOM 752 CA GLY A 49 -14.796 -8.072 -4.476 1.00 0.34 C ATOM 753 C GLY A 49 -14.895 -6.576 -4.255 1.00 0.33 C ATOM 754 O GLY A 49 -15.857 -5.937 -4.679 1.00 0.46 O ATOM 0 H GLY A 49 -13.050 -8.753 -3.548 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -14.305 -8.268 -5.429 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.797 -8.499 -4.540 1.00 0.34 H new ATOM 758 N THR A 50 -13.895 -6.022 -3.586 1.00 0.27 N ATOM 759 CA THR A 50 -13.885 -4.607 -3.248 1.00 0.30 C ATOM 760 C THR A 50 -12.930 -3.840 -4.147 1.00 0.27 C ATOM 761 O THR A 50 -11.719 -4.052 -4.100 1.00 0.27 O ATOM 762 CB THR A 50 -13.459 -4.404 -1.783 1.00 0.34 C ATOM 763 OG1 THR A 50 -14.103 -5.374 -0.951 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.811 -3.009 -1.301 1.00 0.41 C ATOM 0 H THR A 50 -13.074 -6.535 -3.265 1.00 0.27 H new ATOM 0 HA THR A 50 -14.897 -4.229 -3.392 1.00 0.30 H new ATOM 0 HB THR A 50 -12.378 -4.528 -1.723 1.00 0.34 H new ATOM 0 HG1 THR A 50 -13.827 -5.241 -0.020 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.499 -2.893 -0.263 1.00 0.41 H new ATOM 0 HG22 THR A 50 -13.299 -2.271 -1.918 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.888 -2.860 -1.375 1.00 0.41 H new ATOM 772 N LYS A 51 -13.479 -2.963 -4.968 1.00 0.30 N ATOM 773 CA LYS A 51 -12.683 -2.136 -5.839 1.00 0.32 C ATOM 774 C LYS A 51 -12.239 -0.867 -5.128 1.00 0.32 C ATOM 775 O LYS A 51 -13.045 0.025 -4.859 1.00 0.41 O ATOM 776 CB LYS A 51 -13.471 -1.777 -7.089 1.00 0.41 C ATOM 777 CG LYS A 51 -13.517 -2.868 -8.128 1.00 0.58 C ATOM 778 CD LYS A 51 -14.137 -2.338 -9.400 1.00 0.63 C ATOM 779 CE LYS A 51 -14.113 -3.363 -10.506 1.00 0.91 C ATOM 780 NZ LYS A 51 -14.922 -4.562 -10.182 1.00 1.29 N ATOM 0 H LYS A 51 -14.484 -2.809 -5.045 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.796 -2.702 -6.124 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -14.491 -1.523 -6.801 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -13.034 -0.884 -7.536 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -12.510 -3.234 -8.329 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -14.095 -3.713 -7.755 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -15.167 -2.038 -9.205 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -13.601 -1.445 -9.721 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -14.489 -2.912 -11.424 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -13.083 -3.664 -10.697 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -15.487 -4.834 -11.012 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -14.291 -5.346 -9.921 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -15.556 -4.348 -9.386 1.00 1.29 H new ATOM 794 N ILE A 52 -10.962 -0.809 -4.809 1.00 0.28 N ATOM 795 CA ILE A 52 -10.364 0.367 -4.208 1.00 0.30 C ATOM 796 C ILE A 52 -9.315 0.939 -5.152 1.00 0.28 C ATOM 797 O ILE A 52 -8.206 0.425 -5.250 1.00 0.34 O ATOM 798 CB ILE A 52 -9.715 0.028 -2.846 1.00 0.34 C ATOM 799 CG1 ILE A 52 -10.755 -0.598 -1.909 1.00 0.46 C ATOM 800 CG2 ILE A 52 -9.101 1.272 -2.214 1.00 0.37 C ATOM 801 CD1 ILE A 52 -10.176 -1.116 -0.610 1.00 0.44 C ATOM 0 H ILE A 52 -10.308 -1.577 -4.959 1.00 0.28 H new ATOM 0 HA ILE A 52 -11.148 1.104 -4.035 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.915 -0.693 -3.013 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -11.521 0.144 -1.684 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -11.250 -1.419 -2.428 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -8.650 1.009 -1.257 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -8.336 1.677 -2.876 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.877 2.021 -2.056 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.973 -1.544 -0.001 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -9.431 -1.883 -0.824 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -9.706 -0.295 -0.068 1.00 0.44 H new ATOM 813 N ILE A 53 -9.678 1.984 -5.871 1.00 0.38 N ATOM 814 CA ILE A 53 -8.774 2.594 -6.836 1.00 0.40 C ATOM 815 C ILE A 53 -7.618 3.272 -6.110 1.00 0.43 C ATOM 816 O ILE A 53 -7.823 4.020 -5.154 1.00 0.56 O ATOM 817 CB ILE A 53 -9.503 3.622 -7.748 1.00 0.50 C ATOM 818 CG1 ILE A 53 -10.560 2.940 -8.636 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.507 4.371 -8.619 1.00 0.61 C ATOM 820 CD1 ILE A 53 -11.831 2.545 -7.912 1.00 0.85 C ATOM 0 H ILE A 53 -10.593 2.431 -5.807 1.00 0.38 H new ATOM 0 HA ILE A 53 -8.391 1.799 -7.476 1.00 0.40 H new ATOM 0 HB ILE A 53 -10.010 4.331 -7.094 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.817 3.613 -9.454 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -10.120 2.049 -9.083 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -9.039 5.084 -9.249 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.798 4.904 -7.985 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.969 3.662 -9.249 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -12.518 2.072 -8.614 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -11.591 1.845 -7.112 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -12.300 3.433 -7.489 1.00 0.85 H new ATOM 832 N MET A 54 -6.401 2.989 -6.552 1.00 0.45 N ATOM 833 CA MET A 54 -5.222 3.585 -5.945 1.00 0.56 C ATOM 834 C MET A 54 -5.014 4.989 -6.510 1.00 0.57 C ATOM 835 O MET A 54 -4.075 5.233 -7.253 1.00 0.87 O ATOM 836 CB MET A 54 -3.973 2.708 -6.171 1.00 0.68 C ATOM 837 CG MET A 54 -2.841 3.045 -5.210 1.00 0.74 C ATOM 838 SD MET A 54 -1.508 1.811 -5.091 1.00 0.72 S ATOM 839 CE MET A 54 -1.078 1.982 -3.362 1.00 0.88 C ATOM 0 H MET A 54 -6.206 2.353 -7.325 1.00 0.45 H new ATOM 0 HA MET A 54 -5.377 3.653 -4.868 1.00 0.56 H new ATOM 0 HB2 MET A 54 -4.244 1.659 -6.054 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.625 2.835 -7.196 1.00 0.68 H new ATOM 0 HG2 MET A 54 -2.404 3.996 -5.513 1.00 0.74 H new ATOM 0 HG3 MET A 54 -3.265 3.191 -4.216 1.00 0.74 H new ATOM 0 HE1 MET A 54 0.003 1.908 -3.247 1.00 0.88 H new ATOM 0 HE2 MET A 54 -1.416 2.952 -2.997 1.00 0.88 H new ATOM 0 HE3 MET A 54 -1.559 1.190 -2.787 1.00 0.88 H new ATOM 849 N LYS A 55 -5.935 5.888 -6.179 1.00 0.71 N ATOM 850 CA LYS A 55 -5.938 7.248 -6.709 1.00 0.78 C ATOM 851 C LYS A 55 -6.882 8.115 -5.890 1.00 1.43 C ATOM 852 O LYS A 55 -7.988 7.688 -5.564 1.00 2.27 O ATOM 853 CB LYS A 55 -6.378 7.228 -8.178 1.00 1.18 C ATOM 854 CG LYS A 55 -6.616 8.600 -8.790 1.00 1.66 C ATOM 855 CD LYS A 55 -7.014 8.481 -10.253 1.00 2.11 C ATOM 856 CE LYS A 55 -7.398 9.825 -10.852 1.00 2.40 C ATOM 857 NZ LYS A 55 -8.663 10.361 -10.279 1.00 2.84 N ATOM 0 H LYS A 55 -6.702 5.694 -5.535 1.00 0.71 H new ATOM 0 HA LYS A 55 -4.933 7.664 -6.646 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -5.618 6.711 -8.764 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -7.295 6.645 -8.260 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -7.399 9.118 -8.237 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -5.712 9.203 -8.703 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -6.186 8.055 -10.820 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -7.852 7.791 -10.345 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -6.593 10.540 -10.680 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -7.507 9.721 -11.932 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -8.981 11.176 -10.842 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -9.393 9.621 -10.297 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -8.499 10.661 -9.297 1.00 2.84 H new ATOM 871 N GLY A 56 -6.441 9.319 -5.539 1.00 1.46 N ATOM 872 CA GLY A 56 -7.273 10.223 -4.754 1.00 2.18 C ATOM 873 C GLY A 56 -7.298 9.856 -3.282 1.00 2.19 C ATOM 874 O GLY A 56 -7.100 10.703 -2.415 1.00 2.50 O ATOM 0 H GLY A 56 -5.522 9.688 -5.783 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -6.902 11.242 -4.865 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -8.290 10.209 -5.146 1.00 2.18 H new ATOM 878 N ASN A 57 -7.532 8.582 -3.009 1.00 2.02 N ATOM 879 CA ASN A 57 -7.550 8.065 -1.647 1.00 2.15 C ATOM 880 C ASN A 57 -6.239 7.358 -1.367 1.00 1.68 C ATOM 881 O ASN A 57 -6.062 6.716 -0.333 1.00 1.87 O ATOM 882 CB ASN A 57 -8.724 7.098 -1.444 1.00 2.49 C ATOM 883 CG ASN A 57 -8.767 5.994 -2.489 1.00 2.39 C ATOM 884 OD1 ASN A 57 -8.043 4.913 -2.249 1.00 2.99 O flip ATOM 885 ND2 ASN A 57 -9.440 6.120 -3.510 1.00 2.01 N flip ATOM 0 H ASN A 57 -7.715 7.877 -3.723 1.00 2.02 H new ATOM 0 HA ASN A 57 -7.676 8.897 -0.954 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -8.653 6.651 -0.453 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -9.659 7.658 -1.475 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -9.986 6.969 -3.660 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -9.453 5.376 -4.207 1.00 2.01 H new ATOM 892 N GLU A 58 -5.330 7.480 -2.320 1.00 1.20 N ATOM 893 CA GLU A 58 -4.007 6.912 -2.215 1.00 0.96 C ATOM 894 C GLU A 58 -3.146 7.504 -3.317 1.00 1.36 C ATOM 895 O GLU A 58 -3.264 7.130 -4.482 1.00 2.18 O ATOM 896 CB GLU A 58 -4.048 5.387 -2.347 1.00 0.98 C ATOM 897 CG GLU A 58 -2.842 4.673 -1.743 1.00 1.73 C ATOM 898 CD GLU A 58 -1.528 5.402 -1.941 1.00 2.85 C ATOM 899 OE1 GLU A 58 -1.180 6.244 -1.082 1.00 3.43 O ATOM 900 OE2 GLU A 58 -0.842 5.136 -2.946 1.00 3.54 O ATOM 0 H GLU A 58 -5.496 7.981 -3.193 1.00 1.20 H new ATOM 0 HA GLU A 58 -3.590 7.147 -1.236 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -4.953 5.016 -1.866 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -4.118 5.127 -3.403 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -3.012 4.536 -0.675 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -2.764 3.679 -2.183 1.00 1.73 H new ATOM 907 N ILE A 59 -2.329 8.467 -2.952 1.00 1.30 N ATOM 908 CA ILE A 59 -1.422 9.080 -3.887 1.00 1.88 C ATOM 909 C ILE A 59 0.002 9.144 -3.310 1.00 2.09 C ATOM 910 O ILE A 59 0.942 9.593 -3.970 1.00 2.60 O ATOM 911 CB ILE A 59 -1.933 10.494 -4.249 1.00 2.49 C ATOM 912 CG1 ILE A 59 -1.096 11.091 -5.368 1.00 2.94 C ATOM 913 CG2 ILE A 59 -1.918 11.398 -3.023 1.00 3.01 C ATOM 914 CD1 ILE A 59 -1.610 12.423 -5.872 1.00 3.35 C ATOM 0 H ILE A 59 -2.277 8.843 -2.005 1.00 1.30 H new ATOM 0 HA ILE A 59 -1.383 8.473 -4.792 1.00 1.88 H new ATOM 0 HB ILE A 59 -2.962 10.411 -4.598 1.00 2.49 H new ATOM 0 HG12 ILE A 59 -0.072 11.217 -5.016 1.00 2.94 H new ATOM 0 HG13 ILE A 59 -1.063 10.387 -6.199 1.00 2.94 H new ATOM 0 HG21 ILE A 59 -2.281 12.389 -3.297 1.00 3.01 H new ATOM 0 HG22 ILE A 59 -2.562 10.976 -2.252 1.00 3.01 H new ATOM 0 HG23 ILE A 59 -0.900 11.477 -2.642 1.00 3.01 H new ATOM 0 HD11 ILE A 59 -0.961 12.785 -6.669 1.00 3.35 H new ATOM 0 HD12 ILE A 59 -2.623 12.300 -6.256 1.00 3.35 H new ATOM 0 HD13 ILE A 59 -1.617 13.143 -5.054 1.00 3.35 H new ATOM 926 N PHE A 60 0.172 8.661 -2.085 1.00 2.28 N ATOM 927 CA PHE A 60 1.453 8.792 -1.402 1.00 2.66 C ATOM 928 C PHE A 60 2.220 7.472 -1.439 1.00 1.77 C ATOM 929 O PHE A 60 3.442 7.461 -1.576 1.00 2.14 O ATOM 930 CB PHE A 60 1.245 9.253 0.040 1.00 3.63 C ATOM 931 CG PHE A 60 2.484 9.816 0.679 1.00 3.96 C ATOM 932 CD1 PHE A 60 2.795 11.162 0.567 1.00 4.13 C ATOM 933 CD2 PHE A 60 3.340 8.994 1.398 1.00 4.39 C ATOM 934 CE1 PHE A 60 3.935 11.677 1.156 1.00 4.56 C ATOM 935 CE2 PHE A 60 4.481 9.503 1.989 1.00 4.85 C ATOM 936 CZ PHE A 60 4.776 10.870 1.850 1.00 4.87 C ATOM 0 H PHE A 60 -0.551 8.181 -1.550 1.00 2.28 H new ATOM 0 HA PHE A 60 2.045 9.545 -1.922 1.00 2.66 H new ATOM 0 HB2 PHE A 60 0.460 10.009 0.061 1.00 3.63 H new ATOM 0 HB3 PHE A 60 0.891 8.410 0.634 1.00 3.63 H new ATOM 0 HD1 PHE A 60 2.139 11.817 0.013 1.00 4.13 H new ATOM 0 HD2 PHE A 60 3.112 7.943 1.497 1.00 4.39 H new ATOM 0 HE1 PHE A 60 4.158 12.730 1.063 1.00 4.56 H new ATOM 0 HE2 PHE A 60 5.139 8.857 2.552 1.00 4.85 H new ATOM 0 HZ PHE A 60 5.671 11.278 2.295 1.00 4.87 H new ATOM 946 N ARG A 61 1.483 6.374 -1.326 1.00 1.34 N ATOM 947 CA ARG A 61 2.031 5.020 -1.376 1.00 1.41 C ATOM 948 C ARG A 61 2.963 4.734 -0.188 1.00 1.27 C ATOM 949 O ARG A 61 2.770 5.281 0.899 1.00 1.80 O ATOM 950 CB ARG A 61 2.722 4.769 -2.719 1.00 2.01 C ATOM 951 CG ARG A 61 2.679 3.308 -3.137 1.00 2.97 C ATOM 952 CD ARG A 61 2.814 3.143 -4.644 1.00 3.85 C ATOM 953 NE ARG A 61 4.105 3.600 -5.149 1.00 4.38 N ATOM 954 CZ ARG A 61 4.244 4.575 -6.048 1.00 5.08 C ATOM 955 NH1 ARG A 61 3.181 5.258 -6.460 1.00 5.37 N ATOM 956 NH2 ARG A 61 5.449 4.871 -6.519 1.00 5.75 N ATOM 0 H ARG A 61 0.472 6.397 -1.195 1.00 1.34 H new ATOM 0 HA ARG A 61 1.201 4.319 -1.291 1.00 1.41 H new ATOM 0 HB2 ARG A 61 2.245 5.377 -3.488 1.00 2.01 H new ATOM 0 HB3 ARG A 61 3.760 5.094 -2.655 1.00 2.01 H new ATOM 0 HG2 ARG A 61 3.482 2.765 -2.639 1.00 2.97 H new ATOM 0 HG3 ARG A 61 1.740 2.863 -2.806 1.00 2.97 H new ATOM 0 HD2 ARG A 61 2.678 2.093 -4.904 1.00 3.85 H new ATOM 0 HD3 ARG A 61 2.018 3.699 -5.139 1.00 3.85 H new ATOM 0 HE ARG A 61 4.948 3.148 -4.794 1.00 4.38 H new ATOM 0 HH11 ARG A 61 2.257 5.037 -6.088 1.00 5.37 H new ATOM 0 HH12 ARG A 61 3.289 6.004 -7.148 1.00 5.37 H new ATOM 0 HH21 ARG A 61 6.265 4.353 -6.193 1.00 5.75 H new ATOM 0 HH22 ARG A 61 5.559 5.616 -7.207 1.00 5.75 H new ATOM 970 N LEU A 62 3.967 3.882 -0.398 1.00 1.17 N ATOM 971 CA LEU A 62 4.719 3.284 0.699 1.00 1.24 C ATOM 972 C LEU A 62 5.733 4.248 1.321 1.00 1.69 C ATOM 973 O LEU A 62 5.362 5.266 1.906 1.00 2.20 O ATOM 974 CB LEU A 62 5.443 2.031 0.206 1.00 1.13 C ATOM 975 CG LEU A 62 5.293 0.790 1.086 1.00 1.09 C ATOM 976 CD1 LEU A 62 6.295 -0.259 0.660 1.00 1.43 C ATOM 977 CD2 LEU A 62 5.469 1.119 2.561 1.00 1.34 C ATOM 0 H LEU A 62 4.278 3.591 -1.325 1.00 1.17 H new ATOM 0 HA LEU A 62 3.998 3.028 1.476 1.00 1.24 H new ATOM 0 HB2 LEU A 62 5.078 1.792 -0.793 1.00 1.13 H new ATOM 0 HB3 LEU A 62 6.504 2.261 0.111 1.00 1.13 H new ATOM 0 HG LEU A 62 4.282 0.404 0.957 1.00 1.09 H new ATOM 0 HD11 LEU A 62 6.186 -1.143 1.289 1.00 1.43 H new ATOM 0 HD12 LEU A 62 6.118 -0.530 -0.381 1.00 1.43 H new ATOM 0 HD13 LEU A 62 7.305 0.138 0.764 1.00 1.43 H new ATOM 0 HD21 LEU A 62 5.355 0.211 3.153 1.00 1.34 H new ATOM 0 HD22 LEU A 62 6.463 1.536 2.725 1.00 1.34 H new ATOM 0 HD23 LEU A 62 4.716 1.846 2.864 1.00 1.34 H new