USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 581 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 26 MET CE :methyl -178:sc= -4.24! (180deg=-4.19!) USER MOD Set 1.2: A 44 MET CE :methyl -158:sc= -1.98 (180deg=-3.58!) USER MOD Set 2.1: A 16 SER OG : rot 70:sc= 1.32 USER MOD Set 2.2: A 36 MET CE :methyl -146:sc= -0.847 (180deg=-3.55!) USER MOD Single : A 1 VAL N :NH3+ -165:sc= -0.0638 (180deg=-0.424) USER MOD Single : A 3 MET CE :methyl -114:sc= -4.22! (180deg=-4.69!) USER MOD Single : A 4 SER OG : rot 180:sc= 0.015 USER MOD Single : A 5 ASN : amide:sc= 1.08 K(o=1.1,f=-2!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0365 USER MOD Single : A 10 TYR OH : rot 180:sc= -1.25 USER MOD Single : A 13 GLN : amide:sc= 0.697 K(o=0.7,f=-0.015) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.266 K(o=-0.27,f=-2.1) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -113:sc= 2.34 (180deg=-3.47!) USER MOD Single : A 28 MET CE :methyl 157:sc= -2.2 (180deg=-3.56!) USER MOD Single : A 30 ASN : amide:sc= -1.74 K(o=-1.7,f=-10!) USER MOD Single : A 31 LYS NZ :NH3+ -154:sc= -0.198 (180deg=-0.84) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.00424 USER MOD Single : A 37 ASN : amide:sc= -0.0494 X(o=-0.049,f=-0.016) USER MOD Single : A 38 MET CE :methyl -163:sc= -0.182 (180deg=-0.608) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 164:sc= -1.81! USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl -161:sc= -5.26! (180deg=-7.33!) USER MOD Single : A 55 LYS NZ :NH3+ -128:sc= -0.987 (180deg=-3.1!) USER MOD Single : A 57 ASN : amide:sc= -0.395 K(o=-0.39,f=-4.8!) USER MOD Single : A 68 LYS NZ :NH3+ 170:sc=-0.00244 (180deg=-0.109) USER MOD Single : A 70 HIS : no HE2:sc= 0.63 K(o=0.63,f=-6.3!) USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.104 -2.871 6.466 1.00 2.07 N ATOM 2 CA VAL A 1 7.847 -2.411 7.102 1.00 1.62 C ATOM 3 C VAL A 1 7.498 -3.324 8.270 1.00 1.59 C ATOM 4 O VAL A 1 7.131 -4.482 8.076 1.00 1.89 O ATOM 5 CB VAL A 1 6.672 -2.400 6.101 1.00 1.38 C ATOM 6 CG1 VAL A 1 5.426 -1.798 6.736 1.00 1.33 C ATOM 7 CG2 VAL A 1 7.050 -1.643 4.839 1.00 1.88 C ATOM 0 H1 VAL A 1 9.475 -2.122 5.848 1.00 2.07 H new ATOM 0 H2 VAL A 1 9.805 -3.091 7.202 1.00 2.07 H new ATOM 0 H3 VAL A 1 8.916 -3.724 5.902 1.00 2.07 H new ATOM 0 HA VAL A 1 8.008 -1.392 7.453 1.00 1.62 H new ATOM 0 HB VAL A 1 6.449 -3.431 5.828 1.00 1.38 H new ATOM 0 HG11 VAL A 1 4.611 -1.801 6.012 1.00 1.33 H new ATOM 0 HG12 VAL A 1 5.140 -2.388 7.607 1.00 1.33 H new ATOM 0 HG13 VAL A 1 5.634 -0.773 7.045 1.00 1.33 H new ATOM 0 HG21 VAL A 1 6.208 -1.647 4.146 1.00 1.88 H new ATOM 0 HG22 VAL A 1 7.305 -0.614 5.094 1.00 1.88 H new ATOM 0 HG23 VAL A 1 7.908 -2.124 4.370 1.00 1.88 H new ATOM 19 N ASP A 2 7.597 -2.787 9.476 1.00 1.46 N ATOM 20 CA ASP A 2 7.451 -3.579 10.693 1.00 1.49 C ATOM 21 C ASP A 2 5.998 -3.660 11.137 1.00 1.38 C ATOM 22 O ASP A 2 5.711 -4.030 12.273 1.00 2.02 O ATOM 23 CB ASP A 2 8.305 -2.983 11.814 1.00 1.67 C ATOM 24 CG ASP A 2 9.777 -2.948 11.456 1.00 2.47 C ATOM 25 OD1 ASP A 2 10.482 -3.951 11.712 1.00 3.19 O ATOM 26 OD2 ASP A 2 10.243 -1.916 10.937 1.00 2.86 O ATOM 0 H ASP A 2 7.779 -1.797 9.641 1.00 1.46 H new ATOM 0 HA ASP A 2 7.793 -4.591 10.474 1.00 1.49 H new ATOM 0 HB2 ASP A 2 7.962 -1.972 12.031 1.00 1.67 H new ATOM 0 HB3 ASP A 2 8.168 -3.568 12.723 1.00 1.67 H new ATOM 31 N MET A 3 5.090 -3.317 10.221 1.00 1.15 N ATOM 32 CA MET A 3 3.648 -3.403 10.456 1.00 1.05 C ATOM 33 C MET A 3 3.213 -2.580 11.667 1.00 1.07 C ATOM 34 O MET A 3 2.166 -2.833 12.259 1.00 1.14 O ATOM 35 CB MET A 3 3.243 -4.867 10.634 1.00 1.24 C ATOM 36 CG MET A 3 3.572 -5.739 9.432 1.00 1.36 C ATOM 37 SD MET A 3 2.311 -5.690 8.135 1.00 1.67 S ATOM 38 CE MET A 3 2.618 -4.094 7.379 1.00 2.13 C ATOM 0 H MET A 3 5.335 -2.971 9.293 1.00 1.15 H new ATOM 0 HA MET A 3 3.142 -2.985 9.586 1.00 1.05 H new ATOM 0 HB2 MET A 3 3.745 -5.270 11.513 1.00 1.24 H new ATOM 0 HB3 MET A 3 2.172 -4.918 10.827 1.00 1.24 H new ATOM 0 HG2 MET A 3 4.526 -5.420 9.012 1.00 1.36 H new ATOM 0 HG3 MET A 3 3.699 -6.769 9.765 1.00 1.36 H new ATOM 0 HE1 MET A 3 1.766 -3.437 7.556 1.00 2.13 H new ATOM 0 HE2 MET A 3 3.514 -3.652 7.814 1.00 2.13 H new ATOM 0 HE3 MET A 3 2.761 -4.221 6.306 1.00 2.13 H new ATOM 48 N SER A 4 3.997 -1.570 12.006 1.00 1.15 N ATOM 49 CA SER A 4 3.710 -0.740 13.160 1.00 1.28 C ATOM 50 C SER A 4 2.559 0.225 12.884 1.00 1.07 C ATOM 51 O SER A 4 1.665 0.394 13.713 1.00 1.18 O ATOM 52 CB SER A 4 4.968 0.028 13.562 1.00 1.60 C ATOM 53 OG SER A 4 5.560 0.649 12.433 1.00 2.47 O ATOM 0 H SER A 4 4.840 -1.306 11.495 1.00 1.15 H new ATOM 0 HA SER A 4 3.402 -1.387 13.981 1.00 1.28 H new ATOM 0 HB2 SER A 4 4.717 0.782 14.308 1.00 1.60 H new ATOM 0 HB3 SER A 4 5.683 -0.652 14.025 1.00 1.60 H new ATOM 0 HG SER A 4 6.363 1.137 12.712 1.00 2.47 H new ATOM 59 N ASN A 5 2.567 0.835 11.705 1.00 0.92 N ATOM 60 CA ASN A 5 1.591 1.878 11.386 1.00 0.84 C ATOM 61 C ASN A 5 0.406 1.351 10.593 1.00 0.63 C ATOM 62 O ASN A 5 -0.508 2.105 10.275 1.00 0.61 O ATOM 63 CB ASN A 5 2.245 3.026 10.613 1.00 1.04 C ATOM 64 CG ASN A 5 2.954 4.010 11.523 1.00 1.37 C ATOM 65 OD1 ASN A 5 2.585 4.163 12.686 1.00 1.95 O ATOM 66 ND2 ASN A 5 3.965 4.686 11.001 1.00 1.83 N ATOM 0 H ASN A 5 3.231 0.630 10.958 1.00 0.92 H new ATOM 0 HA ASN A 5 1.219 2.244 12.343 1.00 0.84 H new ATOM 0 HB2 ASN A 5 2.959 2.618 9.898 1.00 1.04 H new ATOM 0 HB3 ASN A 5 1.484 3.552 10.037 1.00 1.04 H new ATOM 0 HD21 ASN A 5 4.471 5.365 11.569 1.00 1.83 H new ATOM 0 HD22 ASN A 5 4.238 4.528 10.031 1.00 1.83 H new ATOM 73 N VAL A 6 0.407 0.069 10.280 1.00 0.58 N ATOM 74 CA VAL A 6 -0.679 -0.507 9.498 1.00 0.45 C ATOM 75 C VAL A 6 -1.857 -0.860 10.405 1.00 0.46 C ATOM 76 O VAL A 6 -1.676 -1.408 11.496 1.00 0.57 O ATOM 77 CB VAL A 6 -0.216 -1.748 8.697 1.00 0.47 C ATOM 78 CG1 VAL A 6 0.297 -2.830 9.621 1.00 1.05 C ATOM 79 CG2 VAL A 6 -1.335 -2.280 7.816 1.00 1.12 C ATOM 0 H VAL A 6 1.137 -0.590 10.550 1.00 0.58 H new ATOM 0 HA VAL A 6 -1.001 0.244 8.776 1.00 0.45 H new ATOM 0 HB VAL A 6 0.604 -1.437 8.050 1.00 0.47 H new ATOM 0 HG11 VAL A 6 0.616 -3.690 9.032 1.00 1.05 H new ATOM 0 HG12 VAL A 6 1.143 -2.449 10.194 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -0.497 -3.132 10.304 1.00 1.05 H new ATOM 0 HG21 VAL A 6 -0.981 -3.151 7.265 1.00 1.12 H new ATOM 0 HG22 VAL A 6 -2.184 -2.564 8.438 1.00 1.12 H new ATOM 0 HG23 VAL A 6 -1.643 -1.507 7.112 1.00 1.12 H new ATOM 89 N VAL A 7 -3.058 -0.509 9.967 1.00 0.41 N ATOM 90 CA VAL A 7 -4.263 -0.773 10.742 1.00 0.48 C ATOM 91 C VAL A 7 -5.075 -1.904 10.109 1.00 0.44 C ATOM 92 O VAL A 7 -5.715 -2.691 10.809 1.00 0.58 O ATOM 93 CB VAL A 7 -5.132 0.504 10.883 1.00 0.58 C ATOM 94 CG1 VAL A 7 -5.560 1.040 9.521 1.00 1.33 C ATOM 95 CG2 VAL A 7 -6.345 0.248 11.768 1.00 1.12 C ATOM 0 H VAL A 7 -3.224 -0.040 9.077 1.00 0.41 H new ATOM 0 HA VAL A 7 -3.955 -1.083 11.741 1.00 0.48 H new ATOM 0 HB VAL A 7 -4.517 1.266 11.363 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -6.167 1.935 9.657 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.676 1.287 8.933 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -6.143 0.282 8.998 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -6.936 1.161 11.849 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -6.955 -0.542 11.329 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -6.013 -0.059 12.760 1.00 1.12 H new ATOM 105 N LYS A 8 -5.029 -1.993 8.788 1.00 0.35 N ATOM 106 CA LYS A 8 -5.749 -3.028 8.066 1.00 0.40 C ATOM 107 C LYS A 8 -5.019 -3.353 6.771 1.00 0.32 C ATOM 108 O LYS A 8 -4.368 -2.493 6.184 1.00 0.39 O ATOM 109 CB LYS A 8 -7.188 -2.572 7.787 1.00 0.57 C ATOM 110 CG LYS A 8 -8.085 -3.655 7.215 1.00 0.84 C ATOM 111 CD LYS A 8 -9.555 -3.324 7.432 1.00 0.84 C ATOM 112 CE LYS A 8 -9.906 -1.934 6.921 1.00 1.38 C ATOM 113 NZ LYS A 8 -11.300 -1.554 7.274 1.00 1.76 N ATOM 0 H LYS A 8 -4.498 -1.357 8.193 1.00 0.35 H new ATOM 0 HA LYS A 8 -5.792 -3.931 8.674 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.627 -2.205 8.715 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -7.163 -1.732 7.092 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -7.889 -3.768 6.149 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.851 -4.610 7.685 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -10.173 -4.064 6.923 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -9.789 -3.390 8.495 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -9.213 -1.206 7.342 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -9.783 -1.902 5.838 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -11.503 -0.601 6.910 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -11.963 -2.235 6.852 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -11.410 -1.560 8.308 1.00 1.76 H new ATOM 127 N THR A 9 -5.092 -4.597 6.342 1.00 0.33 N ATOM 128 CA THR A 9 -4.413 -5.021 5.134 1.00 0.29 C ATOM 129 C THR A 9 -5.344 -5.832 4.242 1.00 0.32 C ATOM 130 O THR A 9 -5.973 -6.790 4.695 1.00 0.47 O ATOM 131 CB THR A 9 -3.161 -5.852 5.478 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.264 -5.064 6.269 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.445 -6.317 4.222 1.00 0.36 C ATOM 0 H THR A 9 -5.616 -5.334 6.814 1.00 0.33 H new ATOM 0 HA THR A 9 -4.106 -4.126 4.593 1.00 0.29 H new ATOM 0 HB THR A 9 -3.482 -6.731 6.037 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.469 -5.594 6.488 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.567 -6.900 4.499 1.00 0.36 H new ATOM 0 HG22 THR A 9 -3.118 -6.934 3.627 1.00 0.36 H new ATOM 0 HG23 THR A 9 -2.136 -5.450 3.638 1.00 0.36 H new ATOM 141 N TYR A 10 -5.435 -5.442 2.979 1.00 0.26 N ATOM 142 CA TYR A 10 -6.264 -6.164 2.027 1.00 0.28 C ATOM 143 C TYR A 10 -5.386 -7.000 1.117 1.00 0.26 C ATOM 144 O TYR A 10 -4.334 -6.542 0.662 1.00 0.31 O ATOM 145 CB TYR A 10 -7.095 -5.216 1.160 1.00 0.32 C ATOM 146 CG TYR A 10 -7.752 -4.080 1.905 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.680 -4.313 2.909 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.435 -2.769 1.596 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.274 -3.260 3.586 1.00 0.42 C ATOM 150 CE2 TYR A 10 -8.020 -1.713 2.260 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.937 -1.961 3.258 1.00 0.34 C ATOM 152 OH TYR A 10 -9.527 -0.906 3.921 1.00 0.35 O ATOM 0 H TYR A 10 -4.948 -4.634 2.592 1.00 0.26 H new ATOM 0 HA TYR A 10 -6.942 -6.796 2.600 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.452 -4.798 0.385 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.868 -5.794 0.654 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -8.943 -5.328 3.166 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.713 -2.569 0.818 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -9.996 -3.454 4.365 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.761 -0.697 2.000 1.00 0.35 H new ATOM 0 HH TYR A 10 -9.177 -0.061 3.568 1.00 0.35 H new ATOM 162 N ASP A 11 -5.807 -8.219 0.859 1.00 0.29 N ATOM 163 CA ASP A 11 -5.124 -9.061 -0.103 1.00 0.31 C ATOM 164 C ASP A 11 -5.696 -8.797 -1.483 1.00 0.29 C ATOM 165 O ASP A 11 -6.900 -8.921 -1.691 1.00 0.33 O ATOM 166 CB ASP A 11 -5.277 -10.544 0.247 1.00 0.41 C ATOM 167 CG ASP A 11 -4.464 -10.960 1.452 1.00 1.11 C ATOM 168 OD1 ASP A 11 -4.899 -10.685 2.592 1.00 1.75 O ATOM 169 OD2 ASP A 11 -3.375 -11.542 1.269 1.00 1.55 O ATOM 0 H ASP A 11 -6.619 -8.651 1.301 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.061 -8.822 -0.083 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -6.329 -10.759 0.435 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -4.977 -11.146 -0.611 1.00 0.41 H new ATOM 174 N LEU A 12 -4.846 -8.407 -2.415 1.00 0.27 N ATOM 175 CA LEU A 12 -5.288 -8.182 -3.775 1.00 0.28 C ATOM 176 C LEU A 12 -5.446 -9.521 -4.477 1.00 0.31 C ATOM 177 O LEU A 12 -4.592 -10.396 -4.344 1.00 0.35 O ATOM 178 CB LEU A 12 -4.296 -7.300 -4.549 1.00 0.30 C ATOM 179 CG LEU A 12 -4.391 -5.784 -4.304 1.00 0.38 C ATOM 180 CD1 LEU A 12 -5.833 -5.313 -4.401 1.00 0.84 C ATOM 181 CD2 LEU A 12 -3.784 -5.386 -2.967 1.00 0.67 C ATOM 0 H LEU A 12 -3.852 -8.241 -2.255 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.244 -7.660 -3.746 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.285 -7.623 -4.300 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.436 -7.483 -5.614 1.00 0.30 H new ATOM 0 HG LEU A 12 -3.811 -5.292 -5.084 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -5.877 -4.238 -4.224 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.222 -5.534 -5.395 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.435 -5.829 -3.653 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -3.872 -4.308 -2.834 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.313 -5.895 -2.161 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -2.732 -5.669 -2.946 1.00 0.67 H new ATOM 193 N GLN A 13 -6.534 -9.679 -5.225 1.00 0.39 N ATOM 194 CA GLN A 13 -6.774 -10.916 -5.970 1.00 0.48 C ATOM 195 C GLN A 13 -5.713 -11.108 -7.047 1.00 0.51 C ATOM 196 O GLN A 13 -5.556 -12.191 -7.607 1.00 0.61 O ATOM 197 CB GLN A 13 -8.172 -10.907 -6.589 1.00 0.66 C ATOM 198 CG GLN A 13 -9.256 -11.344 -5.613 1.00 0.90 C ATOM 199 CD GLN A 13 -10.646 -11.290 -6.210 1.00 0.94 C ATOM 200 OE1 GLN A 13 -11.108 -12.248 -6.830 1.00 1.77 O ATOM 201 NE2 GLN A 13 -11.336 -10.183 -6.004 1.00 1.12 N ATOM 0 H GLN A 13 -7.261 -8.972 -5.333 1.00 0.39 H new ATOM 0 HA GLN A 13 -6.711 -11.753 -5.274 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -8.398 -9.903 -6.949 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -8.184 -11.567 -7.456 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -9.049 -12.361 -5.280 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -9.221 -10.706 -4.730 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -10.918 -9.411 -5.485 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -12.287 -10.100 -6.364 1.00 1.12 H new ATOM 210 N ASP A 14 -4.986 -10.036 -7.318 1.00 0.54 N ATOM 211 CA ASP A 14 -3.876 -10.058 -8.253 1.00 0.71 C ATOM 212 C ASP A 14 -2.682 -10.820 -7.681 1.00 0.68 C ATOM 213 O ASP A 14 -1.909 -11.431 -8.420 1.00 0.90 O ATOM 214 CB ASP A 14 -3.486 -8.618 -8.585 1.00 0.87 C ATOM 215 CG ASP A 14 -2.070 -8.491 -9.104 1.00 1.26 C ATOM 216 OD1 ASP A 14 -1.850 -8.762 -10.303 1.00 1.84 O ATOM 217 OD2 ASP A 14 -1.173 -8.124 -8.318 1.00 1.58 O ATOM 0 H ASP A 14 -5.151 -9.123 -6.893 1.00 0.54 H new ATOM 0 HA ASP A 14 -4.184 -10.577 -9.161 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -4.177 -8.224 -9.330 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -3.596 -8.003 -7.692 1.00 0.87 H new ATOM 222 N GLY A 15 -2.560 -10.814 -6.364 1.00 0.51 N ATOM 223 CA GLY A 15 -1.422 -11.435 -5.726 1.00 0.60 C ATOM 224 C GLY A 15 -0.656 -10.451 -4.871 1.00 0.50 C ATOM 225 O GLY A 15 0.036 -10.831 -3.924 1.00 0.68 O ATOM 0 H GLY A 15 -3.231 -10.389 -5.724 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -1.760 -12.268 -5.109 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -0.760 -11.850 -6.486 1.00 0.60 H new ATOM 229 N SER A 16 -0.776 -9.178 -5.212 1.00 0.37 N ATOM 230 CA SER A 16 -0.173 -8.127 -4.417 1.00 0.31 C ATOM 231 C SER A 16 -0.953 -7.947 -3.116 1.00 0.23 C ATOM 232 O SER A 16 -1.995 -8.571 -2.915 1.00 0.26 O ATOM 233 CB SER A 16 -0.136 -6.825 -5.208 1.00 0.41 C ATOM 234 OG SER A 16 0.457 -7.022 -6.482 1.00 0.91 O ATOM 0 H SER A 16 -1.285 -8.851 -6.033 1.00 0.37 H new ATOM 0 HA SER A 16 0.851 -8.407 -4.172 1.00 0.31 H new ATOM 0 HB2 SER A 16 -1.148 -6.440 -5.330 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.426 -6.074 -4.653 1.00 0.41 H new ATOM 0 HG SER A 16 -0.145 -7.554 -7.044 1.00 0.91 H new ATOM 240 N LYS A 17 -0.456 -7.097 -2.236 1.00 0.21 N ATOM 241 CA LYS A 17 -1.090 -6.904 -0.948 1.00 0.22 C ATOM 242 C LYS A 17 -0.964 -5.451 -0.523 1.00 0.28 C ATOM 243 O LYS A 17 0.132 -4.895 -0.495 1.00 0.52 O ATOM 244 CB LYS A 17 -0.424 -7.809 0.085 1.00 0.28 C ATOM 245 CG LYS A 17 -1.333 -8.244 1.221 1.00 0.66 C ATOM 246 CD LYS A 17 -0.571 -9.072 2.241 1.00 0.84 C ATOM 247 CE LYS A 17 -1.509 -9.837 3.161 1.00 1.06 C ATOM 248 NZ LYS A 17 -0.772 -10.542 4.241 1.00 1.30 N ATOM 0 H LYS A 17 0.380 -6.533 -2.390 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.147 -7.158 -1.022 1.00 0.22 H new ATOM 0 HB2 LYS A 17 -0.044 -8.697 -0.420 1.00 0.28 H new ATOM 0 HB3 LYS A 17 0.437 -7.288 0.504 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -1.760 -7.366 1.706 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -2.165 -8.825 0.824 1.00 0.66 H new ATOM 0 HD2 LYS A 17 0.083 -9.774 1.724 1.00 0.84 H new ATOM 0 HD3 LYS A 17 0.068 -8.419 2.835 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -2.227 -9.146 3.603 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -2.079 -10.561 2.578 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -1.447 -11.051 4.846 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -0.104 -11.219 3.821 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -0.248 -9.849 4.813 1.00 1.30 H new ATOM 262 N VAL A 18 -2.074 -4.842 -0.166 1.00 0.20 N ATOM 263 CA VAL A 18 -2.065 -3.441 0.187 1.00 0.23 C ATOM 264 C VAL A 18 -2.138 -3.280 1.697 1.00 0.21 C ATOM 265 O VAL A 18 -3.074 -3.745 2.351 1.00 0.25 O ATOM 266 CB VAL A 18 -3.206 -2.663 -0.510 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.572 -3.234 -0.175 1.00 0.31 C ATOM 268 CG2 VAL A 18 -3.144 -1.193 -0.154 1.00 0.34 C ATOM 0 H VAL A 18 -2.988 -5.292 -0.113 1.00 0.20 H new ATOM 0 HA VAL A 18 -1.127 -3.013 -0.166 1.00 0.23 H new ATOM 0 HB VAL A 18 -3.062 -2.772 -1.585 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.343 -2.657 -0.686 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.622 -4.273 -0.500 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.734 -3.182 0.902 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.955 -0.663 -0.654 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -3.245 -1.075 0.925 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -2.188 -0.781 -0.476 1.00 0.34 H new ATOM 278 N HIS A 19 -1.120 -2.653 2.255 1.00 0.22 N ATOM 279 CA HIS A 19 -1.038 -2.483 3.691 1.00 0.22 C ATOM 280 C HIS A 19 -1.482 -1.072 4.036 1.00 0.23 C ATOM 281 O HIS A 19 -0.743 -0.113 3.827 1.00 0.31 O ATOM 282 CB HIS A 19 0.388 -2.729 4.209 1.00 0.29 C ATOM 283 CG HIS A 19 1.118 -3.863 3.536 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.605 -5.140 3.391 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.334 -3.883 2.947 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.482 -5.896 2.740 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.537 -5.154 2.459 1.00 0.39 N ATOM 0 H HIS A 19 -0.339 -2.253 1.735 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.688 -3.215 4.171 1.00 0.22 H new ATOM 0 HB2 HIS A 19 0.968 -1.815 4.081 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.341 -2.930 5.279 1.00 0.29 H new ATOM 0 HD2 HIS A 19 3.021 -3.053 2.873 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.354 -6.938 2.485 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.368 -5.471 1.961 1.00 0.39 H new ATOM 296 N VAL A 20 -2.702 -0.953 4.521 1.00 0.20 N ATOM 297 CA VAL A 20 -3.299 0.344 4.790 1.00 0.27 C ATOM 298 C VAL A 20 -2.909 0.822 6.172 1.00 0.29 C ATOM 299 O VAL A 20 -3.222 0.183 7.181 1.00 0.35 O ATOM 300 CB VAL A 20 -4.832 0.279 4.687 1.00 0.35 C ATOM 301 CG1 VAL A 20 -5.413 1.663 4.489 1.00 0.57 C ATOM 302 CG2 VAL A 20 -5.251 -0.652 3.564 1.00 0.73 C ATOM 0 H VAL A 20 -3.306 -1.746 4.739 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.928 1.045 4.042 1.00 0.27 H new ATOM 0 HB VAL A 20 -5.224 -0.120 5.622 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.499 1.595 4.418 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -5.143 2.295 5.335 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -5.016 2.096 3.571 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -6.339 -0.686 3.506 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.848 -0.287 2.619 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.867 -1.653 3.759 1.00 0.73 H new ATOM 312 N PHE A 21 -2.223 1.942 6.215 1.00 0.34 N ATOM 313 CA PHE A 21 -1.714 2.461 7.460 1.00 0.41 C ATOM 314 C PHE A 21 -2.710 3.446 8.062 1.00 0.50 C ATOM 315 O PHE A 21 -3.649 3.878 7.393 1.00 0.57 O ATOM 316 CB PHE A 21 -0.353 3.118 7.231 1.00 0.46 C ATOM 317 CG PHE A 21 0.592 2.279 6.407 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.200 1.141 6.931 1.00 0.46 C ATOM 319 CD2 PHE A 21 0.877 2.636 5.100 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.068 0.389 6.165 1.00 0.50 C ATOM 321 CE2 PHE A 21 1.745 1.889 4.334 1.00 0.49 C ATOM 322 CZ PHE A 21 2.342 0.764 4.866 1.00 0.52 C ATOM 0 H PHE A 21 -2.005 2.511 5.397 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.581 1.642 8.167 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.501 4.077 6.735 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.107 3.326 8.197 1.00 0.46 H new ATOM 0 HD1 PHE A 21 0.990 0.844 7.948 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.412 3.513 4.675 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.532 -0.492 6.582 1.00 0.50 H new ATOM 0 HE2 PHE A 21 1.958 2.184 3.317 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.023 0.178 4.266 1.00 0.52 H new ATOM 332 N LYS A 22 -2.484 3.796 9.322 1.00 0.56 N ATOM 333 CA LYS A 22 -3.400 4.647 10.083 1.00 0.69 C ATOM 334 C LYS A 22 -3.607 6.005 9.420 1.00 0.82 C ATOM 335 O LYS A 22 -4.603 6.682 9.671 1.00 1.03 O ATOM 336 CB LYS A 22 -2.854 4.835 11.497 1.00 0.78 C ATOM 337 CG LYS A 22 -2.654 3.528 12.244 1.00 0.90 C ATOM 338 CD LYS A 22 -1.963 3.745 13.576 1.00 1.14 C ATOM 339 CE LYS A 22 -1.706 2.428 14.286 1.00 1.17 C ATOM 340 NZ LYS A 22 -1.039 2.625 15.599 1.00 1.77 N ATOM 0 H LYS A 22 -1.662 3.500 9.848 1.00 0.56 H new ATOM 0 HA LYS A 22 -4.371 4.152 10.116 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -1.902 5.364 11.444 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -3.539 5.467 12.062 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -3.620 3.051 12.408 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -2.062 2.846 11.633 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -1.018 4.265 13.417 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -2.578 4.387 14.207 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -2.651 1.905 14.434 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -1.085 1.791 13.656 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 -0.882 1.701 16.051 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 -0.125 3.101 15.456 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -1.643 3.211 16.210 1.00 1.77 H new ATOM 354 N ASP A 23 -2.667 6.388 8.569 1.00 0.84 N ATOM 355 CA ASP A 23 -2.720 7.663 7.859 1.00 1.06 C ATOM 356 C ASP A 23 -3.960 7.776 6.979 1.00 1.15 C ATOM 357 O ASP A 23 -4.420 8.877 6.675 1.00 1.40 O ATOM 358 CB ASP A 23 -1.480 7.818 6.981 1.00 1.14 C ATOM 359 CG ASP A 23 -0.210 8.058 7.767 1.00 1.26 C ATOM 360 OD1 ASP A 23 -0.022 7.383 8.799 1.00 1.41 O ATOM 361 OD2 ASP A 23 0.586 8.939 7.383 1.00 1.83 O ATOM 0 H ASP A 23 -1.845 5.826 8.349 1.00 0.84 H new ATOM 0 HA ASP A 23 -2.759 8.451 8.611 1.00 1.06 H new ATOM 0 HB2 ASP A 23 -1.359 6.920 6.375 1.00 1.14 H new ATOM 0 HB3 ASP A 23 -1.634 8.649 6.292 1.00 1.14 H new ATOM 366 N GLY A 24 -4.493 6.640 6.560 1.00 1.05 N ATOM 367 CA GLY A 24 -5.607 6.650 5.637 1.00 1.21 C ATOM 368 C GLY A 24 -5.146 6.393 4.222 1.00 1.09 C ATOM 369 O GLY A 24 -5.955 6.215 3.310 1.00 1.27 O ATOM 0 H GLY A 24 -4.175 5.713 6.842 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -6.332 5.891 5.930 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -6.116 7.613 5.687 1.00 1.21 H new ATOM 373 N LYS A 25 -3.836 6.374 4.048 1.00 0.85 N ATOM 374 CA LYS A 25 -3.239 6.044 2.772 1.00 0.76 C ATOM 375 C LYS A 25 -2.600 4.676 2.870 1.00 0.55 C ATOM 376 O LYS A 25 -2.288 4.202 3.965 1.00 0.49 O ATOM 377 CB LYS A 25 -2.233 7.096 2.332 1.00 0.92 C ATOM 378 CG LYS A 25 -1.225 7.500 3.379 1.00 1.38 C ATOM 379 CD LYS A 25 -0.332 8.587 2.825 1.00 1.95 C ATOM 380 CE LYS A 25 0.757 9.000 3.799 1.00 2.74 C ATOM 381 NZ LYS A 25 0.261 9.885 4.887 1.00 3.23 N ATOM 0 H LYS A 25 -3.162 6.586 4.784 1.00 0.85 H new ATOM 0 HA LYS A 25 -4.018 6.026 2.010 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -1.697 6.720 1.460 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -2.777 7.985 2.013 1.00 0.92 H new ATOM 0 HG2 LYS A 25 -1.736 7.855 4.274 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -0.627 6.638 3.675 1.00 1.38 H new ATOM 0 HD2 LYS A 25 0.126 8.239 1.899 1.00 1.95 H new ATOM 0 HD3 LYS A 25 -0.938 9.457 2.573 1.00 1.95 H new ATOM 0 HE2 LYS A 25 1.201 8.107 4.239 1.00 2.74 H new ATOM 0 HE3 LYS A 25 1.549 9.513 3.253 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 0.677 10.832 4.781 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 -0.775 9.954 4.833 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 0.534 9.488 5.809 1.00 3.23 H new ATOM 395 N MET A 26 -2.409 4.041 1.737 1.00 0.53 N ATOM 396 CA MET A 26 -2.062 2.642 1.717 1.00 0.43 C ATOM 397 C MET A 26 -0.707 2.428 1.086 1.00 0.50 C ATOM 398 O MET A 26 -0.337 3.121 0.145 1.00 0.90 O ATOM 399 CB MET A 26 -3.127 1.876 0.950 1.00 0.52 C ATOM 400 CG MET A 26 -4.532 2.184 1.428 1.00 0.54 C ATOM 401 SD MET A 26 -5.788 1.235 0.558 1.00 0.84 S ATOM 402 CE MET A 26 -5.529 1.843 -1.095 1.00 1.06 C ATOM 0 H MET A 26 -2.489 4.473 0.817 1.00 0.53 H new ATOM 0 HA MET A 26 -2.012 2.276 2.742 1.00 0.43 H new ATOM 0 HB2 MET A 26 -3.048 2.116 -0.110 1.00 0.52 H new ATOM 0 HB3 MET A 26 -2.941 0.807 1.049 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.601 1.977 2.496 1.00 0.54 H new ATOM 0 HG3 MET A 26 -4.731 3.248 1.296 1.00 0.54 H new ATOM 0 HE1 MET A 26 -6.253 1.384 -1.769 1.00 1.06 H new ATOM 0 HE2 MET A 26 -5.656 2.926 -1.109 1.00 1.06 H new ATOM 0 HE3 MET A 26 -4.520 1.592 -1.421 1.00 1.06 H new ATOM 412 N GLY A 27 0.023 1.462 1.606 1.00 0.39 N ATOM 413 CA GLY A 27 1.330 1.167 1.079 1.00 0.45 C ATOM 414 C GLY A 27 1.296 -0.010 0.144 1.00 0.37 C ATOM 415 O GLY A 27 0.624 -1.013 0.413 1.00 0.42 O ATOM 0 H GLY A 27 -0.268 0.874 2.387 1.00 0.39 H new ATOM 0 HA2 GLY A 27 1.716 2.040 0.553 1.00 0.45 H new ATOM 0 HA3 GLY A 27 2.016 0.961 1.900 1.00 0.45 H new ATOM 419 N MET A 28 2.020 0.106 -0.948 1.00 0.45 N ATOM 420 CA MET A 28 1.977 -0.893 -1.993 1.00 0.48 C ATOM 421 C MET A 28 3.130 -1.864 -1.908 1.00 0.46 C ATOM 422 O MET A 28 4.293 -1.476 -1.839 1.00 0.57 O ATOM 423 CB MET A 28 1.961 -0.223 -3.353 1.00 0.62 C ATOM 424 CG MET A 28 0.593 0.233 -3.766 1.00 0.73 C ATOM 425 SD MET A 28 -0.390 -1.041 -4.552 1.00 0.76 S ATOM 426 CE MET A 28 -1.102 -1.899 -3.146 1.00 0.41 C ATOM 0 H MET A 28 2.649 0.887 -1.136 1.00 0.45 H new ATOM 0 HA MET A 28 1.060 -1.466 -1.855 1.00 0.48 H new ATOM 0 HB2 MET A 28 2.634 0.634 -3.338 1.00 0.62 H new ATOM 0 HB3 MET A 28 2.347 -0.918 -4.099 1.00 0.62 H new ATOM 0 HG2 MET A 28 0.062 0.598 -2.887 1.00 0.73 H new ATOM 0 HG3 MET A 28 0.693 1.075 -4.451 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.011 -2.414 -3.456 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.386 -2.626 -2.762 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.342 -1.179 -2.364 1.00 0.41 H new ATOM 436 N GLU A 29 2.770 -3.129 -1.904 1.00 0.41 N ATOM 437 CA GLU A 29 3.713 -4.218 -1.991 1.00 0.45 C ATOM 438 C GLU A 29 2.936 -5.428 -2.461 1.00 0.50 C ATOM 439 O GLU A 29 1.715 -5.362 -2.617 1.00 0.80 O ATOM 440 CB GLU A 29 4.362 -4.506 -0.626 1.00 0.52 C ATOM 441 CG GLU A 29 5.878 -4.604 -0.670 1.00 0.90 C ATOM 442 CD GLU A 29 6.375 -5.324 -1.898 1.00 1.66 C ATOM 443 OE1 GLU A 29 6.125 -6.537 -2.017 1.00 2.22 O ATOM 444 OE2 GLU A 29 7.041 -4.677 -2.734 1.00 2.06 O ATOM 0 H GLU A 29 1.798 -3.432 -1.839 1.00 0.41 H new ATOM 0 HA GLU A 29 4.519 -3.967 -2.680 1.00 0.45 H new ATOM 0 HB2 GLU A 29 4.079 -3.718 0.072 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.959 -5.440 -0.234 1.00 0.52 H new ATOM 0 HG2 GLU A 29 6.305 -3.601 -0.643 1.00 0.90 H new ATOM 0 HG3 GLU A 29 6.231 -5.125 0.220 1.00 0.90 H new ATOM 451 N ASN A 30 3.610 -6.517 -2.706 1.00 0.49 N ATOM 452 CA ASN A 30 2.914 -7.754 -2.942 1.00 0.57 C ATOM 453 C ASN A 30 2.924 -8.529 -1.639 1.00 0.57 C ATOM 454 O ASN A 30 3.608 -8.138 -0.689 1.00 0.72 O ATOM 455 CB ASN A 30 3.526 -8.552 -4.099 1.00 0.74 C ATOM 456 CG ASN A 30 4.706 -9.411 -3.696 1.00 0.87 C ATOM 457 OD1 ASN A 30 4.540 -10.566 -3.322 1.00 1.56 O ATOM 458 ND2 ASN A 30 5.904 -8.860 -3.772 1.00 1.08 N ATOM 0 H ASN A 30 4.627 -6.576 -2.748 1.00 0.49 H new ATOM 0 HA ASN A 30 1.888 -7.556 -3.252 1.00 0.57 H new ATOM 0 HB2 ASN A 30 2.757 -9.190 -4.534 1.00 0.74 H new ATOM 0 HB3 ASN A 30 3.843 -7.859 -4.878 1.00 0.74 H new ATOM 0 HD21 ASN A 30 6.731 -9.399 -3.515 1.00 1.08 H new ATOM 0 HD22 ASN A 30 6.002 -7.895 -4.088 1.00 1.08 H new ATOM 465 N LYS A 31 2.175 -9.603 -1.573 1.00 0.60 N ATOM 466 CA LYS A 31 1.966 -10.288 -0.302 1.00 0.67 C ATOM 467 C LYS A 31 3.247 -10.953 0.218 1.00 0.81 C ATOM 468 O LYS A 31 3.297 -11.400 1.364 1.00 0.99 O ATOM 469 CB LYS A 31 0.819 -11.291 -0.425 1.00 0.82 C ATOM 470 CG LYS A 31 1.141 -12.533 -1.233 1.00 0.89 C ATOM 471 CD LYS A 31 1.518 -13.679 -0.319 1.00 1.58 C ATOM 472 CE LYS A 31 1.320 -15.023 -0.995 1.00 2.00 C ATOM 473 NZ LYS A 31 -0.085 -15.234 -1.435 1.00 2.72 N ATOM 0 H LYS A 31 1.700 -10.025 -2.371 1.00 0.60 H new ATOM 0 HA LYS A 31 1.690 -9.538 0.439 1.00 0.67 H new ATOM 0 HB2 LYS A 31 0.513 -11.596 0.576 1.00 0.82 H new ATOM 0 HB3 LYS A 31 -0.035 -10.790 -0.881 1.00 0.82 H new ATOM 0 HG2 LYS A 31 0.280 -12.813 -1.840 1.00 0.89 H new ATOM 0 HG3 LYS A 31 1.961 -12.324 -1.921 1.00 0.89 H new ATOM 0 HD2 LYS A 31 2.559 -13.574 -0.015 1.00 1.58 H new ATOM 0 HD3 LYS A 31 0.915 -13.635 0.588 1.00 1.58 H new ATOM 0 HE2 LYS A 31 1.983 -15.094 -1.857 1.00 2.00 H new ATOM 0 HE3 LYS A 31 1.606 -15.819 -0.307 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 -0.287 -16.253 -1.475 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 -0.732 -14.779 -0.760 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 -0.220 -14.818 -2.378 1.00 2.72 H new ATOM 487 N PHE A 32 4.278 -11.006 -0.614 1.00 0.88 N ATOM 488 CA PHE A 32 5.565 -11.563 -0.207 1.00 1.15 C ATOM 489 C PHE A 32 6.510 -10.489 0.330 1.00 1.25 C ATOM 490 O PHE A 32 7.419 -10.796 1.104 1.00 1.58 O ATOM 491 CB PHE A 32 6.229 -12.286 -1.382 1.00 1.33 C ATOM 492 CG PHE A 32 5.528 -13.554 -1.761 1.00 1.42 C ATOM 493 CD1 PHE A 32 5.681 -14.697 -0.997 1.00 1.57 C ATOM 494 CD2 PHE A 32 4.700 -13.597 -2.869 1.00 1.55 C ATOM 495 CE1 PHE A 32 5.023 -15.862 -1.333 1.00 1.72 C ATOM 496 CE2 PHE A 32 4.036 -14.756 -3.209 1.00 1.79 C ATOM 497 CZ PHE A 32 4.199 -15.891 -2.440 1.00 1.84 C ATOM 0 H PHE A 32 4.250 -10.670 -1.577 1.00 0.88 H new ATOM 0 HA PHE A 32 5.367 -12.272 0.597 1.00 1.15 H new ATOM 0 HB2 PHE A 32 6.254 -11.620 -2.244 1.00 1.33 H new ATOM 0 HB3 PHE A 32 7.264 -12.512 -1.124 1.00 1.33 H new ATOM 0 HD1 PHE A 32 6.322 -14.677 -0.128 1.00 1.57 H new ATOM 0 HD2 PHE A 32 4.573 -12.712 -3.475 1.00 1.55 H new ATOM 0 HE1 PHE A 32 5.152 -16.749 -0.731 1.00 1.72 H new ATOM 0 HE2 PHE A 32 3.390 -14.776 -4.074 1.00 1.79 H new ATOM 0 HZ PHE A 32 3.682 -16.801 -2.705 1.00 1.84 H new ATOM 507 N GLY A 33 6.296 -9.239 -0.065 1.00 1.02 N ATOM 508 CA GLY A 33 7.230 -8.192 0.292 1.00 1.13 C ATOM 509 C GLY A 33 8.437 -8.206 -0.621 1.00 1.18 C ATOM 510 O GLY A 33 9.577 -8.314 -0.169 1.00 1.33 O ATOM 0 H GLY A 33 5.498 -8.935 -0.622 1.00 1.02 H new ATOM 0 HA2 GLY A 33 6.735 -7.223 0.232 1.00 1.13 H new ATOM 0 HA3 GLY A 33 7.550 -8.323 1.326 1.00 1.13 H new ATOM 514 N LYS A 34 8.172 -8.115 -1.911 1.00 1.09 N ATOM 515 CA LYS A 34 9.211 -8.107 -2.925 1.00 1.16 C ATOM 516 C LYS A 34 8.926 -6.964 -3.879 1.00 1.09 C ATOM 517 O LYS A 34 7.836 -6.899 -4.447 1.00 1.06 O ATOM 518 CB LYS A 34 9.234 -9.421 -3.698 1.00 1.21 C ATOM 519 CG LYS A 34 10.594 -9.803 -4.268 1.00 1.70 C ATOM 520 CD LYS A 34 11.425 -10.618 -3.279 1.00 1.87 C ATOM 521 CE LYS A 34 11.778 -9.824 -2.035 1.00 1.99 C ATOM 522 NZ LYS A 34 12.552 -10.636 -1.058 1.00 2.39 N ATOM 0 H LYS A 34 7.226 -8.044 -2.287 1.00 1.09 H new ATOM 0 HA LYS A 34 10.182 -7.983 -2.446 1.00 1.16 H new ATOM 0 HB2 LYS A 34 8.895 -10.220 -3.039 1.00 1.21 H new ATOM 0 HB3 LYS A 34 8.517 -9.357 -4.517 1.00 1.21 H new ATOM 0 HG2 LYS A 34 10.454 -10.378 -5.183 1.00 1.70 H new ATOM 0 HG3 LYS A 34 11.139 -8.899 -4.540 1.00 1.70 H new ATOM 0 HD2 LYS A 34 10.871 -11.512 -2.992 1.00 1.87 H new ATOM 0 HD3 LYS A 34 12.341 -10.953 -3.766 1.00 1.87 H new ATOM 0 HE2 LYS A 34 12.359 -8.946 -2.318 1.00 1.99 H new ATOM 0 HE3 LYS A 34 10.864 -9.463 -1.563 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 12.773 -10.057 -0.223 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 11.988 -11.461 -0.768 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 13.437 -10.959 -1.499 1.00 2.39 H new ATOM 536 N SER A 35 9.938 -6.145 -4.093 1.00 1.24 N ATOM 537 CA SER A 35 9.800 -4.807 -4.693 1.00 1.24 C ATOM 538 C SER A 35 8.726 -4.733 -5.783 1.00 1.03 C ATOM 539 O SER A 35 8.970 -5.072 -6.943 1.00 1.11 O ATOM 540 CB SER A 35 11.151 -4.360 -5.248 1.00 1.52 C ATOM 541 OG SER A 35 12.157 -4.432 -4.248 1.00 2.05 O ATOM 0 H SER A 35 10.901 -6.383 -3.855 1.00 1.24 H new ATOM 0 HA SER A 35 9.471 -4.134 -3.901 1.00 1.24 H new ATOM 0 HB2 SER A 35 11.428 -4.989 -6.094 1.00 1.52 H new ATOM 0 HB3 SER A 35 11.076 -3.339 -5.621 1.00 1.52 H new ATOM 0 HG SER A 35 13.014 -4.143 -4.625 1.00 2.05 H new ATOM 547 N MET A 36 7.531 -4.304 -5.386 1.00 0.86 N ATOM 548 CA MET A 36 6.412 -4.157 -6.307 1.00 0.70 C ATOM 549 C MET A 36 6.129 -2.680 -6.551 1.00 0.69 C ATOM 550 O MET A 36 6.337 -1.844 -5.672 1.00 0.94 O ATOM 551 CB MET A 36 5.173 -4.869 -5.740 1.00 0.58 C ATOM 552 CG MET A 36 4.050 -5.078 -6.746 1.00 0.87 C ATOM 553 SD MET A 36 2.930 -3.671 -6.894 1.00 0.90 S ATOM 554 CE MET A 36 2.071 -3.770 -5.327 1.00 0.45 C ATOM 0 H MET A 36 7.314 -4.050 -4.422 1.00 0.86 H new ATOM 0 HA MET A 36 6.666 -4.617 -7.262 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.476 -5.839 -5.346 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.789 -4.289 -4.901 1.00 0.58 H new ATOM 0 HG2 MET A 36 4.485 -5.288 -7.723 1.00 0.87 H new ATOM 0 HG3 MET A 36 3.476 -5.958 -6.457 1.00 0.87 H new ATOM 0 HE1 MET A 36 1.038 -3.446 -5.457 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.086 -4.799 -4.968 1.00 0.45 H new ATOM 0 HE3 MET A 36 2.564 -3.125 -4.600 1.00 0.45 H new ATOM 564 N ASN A 37 5.665 -2.358 -7.750 1.00 0.61 N ATOM 565 CA ASN A 37 5.484 -0.972 -8.150 1.00 0.63 C ATOM 566 C ASN A 37 4.119 -0.767 -8.793 1.00 0.51 C ATOM 567 O ASN A 37 3.790 -1.418 -9.786 1.00 0.64 O ATOM 568 CB ASN A 37 6.585 -0.565 -9.137 1.00 0.87 C ATOM 569 CG ASN A 37 7.976 -0.778 -8.578 1.00 1.13 C ATOM 570 OD1 ASN A 37 8.575 0.128 -7.998 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.502 -1.981 -8.746 1.00 1.15 N ATOM 0 H ASN A 37 5.407 -3.040 -8.463 1.00 0.61 H new ATOM 0 HA ASN A 37 5.545 -0.348 -7.258 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.475 -1.141 -10.056 1.00 0.87 H new ATOM 0 HB3 ASN A 37 6.461 0.485 -9.402 1.00 0.87 H new ATOM 0 HD21 ASN A 37 9.436 -2.184 -8.389 1.00 1.15 H new ATOM 0 HD22 ASN A 37 7.974 -2.705 -9.232 1.00 1.15 H new ATOM 578 N MET A 38 3.322 0.123 -8.218 1.00 0.50 N ATOM 579 CA MET A 38 2.040 0.494 -8.803 1.00 0.52 C ATOM 580 C MET A 38 1.817 1.993 -8.679 1.00 0.58 C ATOM 581 O MET A 38 1.894 2.550 -7.582 1.00 0.63 O ATOM 582 CB MET A 38 0.872 -0.242 -8.138 1.00 0.54 C ATOM 583 CG MET A 38 -0.475 0.173 -8.714 1.00 0.74 C ATOM 584 SD MET A 38 -1.891 -0.632 -7.933 1.00 0.73 S ATOM 585 CE MET A 38 -1.450 -2.359 -8.101 1.00 0.76 C ATOM 0 H MET A 38 3.541 0.603 -7.345 1.00 0.50 H new ATOM 0 HA MET A 38 2.073 0.206 -9.854 1.00 0.52 H new ATOM 0 HB2 MET A 38 1.003 -1.317 -8.265 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.883 -0.043 -7.066 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.584 1.253 -8.614 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.486 -0.051 -9.781 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.335 -2.977 -7.949 1.00 0.76 H new ATOM 0 HE2 MET A 38 -1.050 -2.537 -9.099 1.00 0.76 H new ATOM 0 HE3 MET A 38 -0.696 -2.616 -7.357 1.00 0.76 H new ATOM 595 N PRO A 39 1.558 2.667 -9.807 1.00 0.67 N ATOM 596 CA PRO A 39 1.239 4.094 -9.822 1.00 0.79 C ATOM 597 C PRO A 39 -0.183 4.375 -9.336 1.00 0.70 C ATOM 598 O PRO A 39 -0.979 3.454 -9.132 1.00 0.79 O ATOM 599 CB PRO A 39 1.384 4.469 -11.296 1.00 0.99 C ATOM 600 CG PRO A 39 1.070 3.212 -12.029 1.00 1.06 C ATOM 601 CD PRO A 39 1.579 2.092 -11.164 1.00 0.75 C ATOM 0 HA PRO A 39 1.885 4.666 -9.156 1.00 0.79 H new ATOM 0 HB2 PRO A 39 0.700 5.271 -11.571 1.00 0.99 H new ATOM 0 HB3 PRO A 39 2.392 4.819 -11.520 1.00 0.99 H new ATOM 0 HG2 PRO A 39 -0.002 3.117 -12.200 1.00 1.06 H new ATOM 0 HG3 PRO A 39 1.551 3.200 -13.007 1.00 1.06 H new ATOM 0 HD2 PRO A 39 0.944 1.209 -11.236 1.00 0.75 H new ATOM 0 HD3 PRO A 39 2.584 1.786 -11.454 1.00 0.75 H new ATOM 609 N GLU A 40 -0.495 5.647 -9.162 1.00 0.75 N ATOM 610 CA GLU A 40 -1.815 6.062 -8.718 1.00 0.81 C ATOM 611 C GLU A 40 -2.827 5.965 -9.863 1.00 0.68 C ATOM 612 O GLU A 40 -2.460 6.025 -11.039 1.00 0.79 O ATOM 613 CB GLU A 40 -1.754 7.495 -8.175 1.00 1.09 C ATOM 614 CG GLU A 40 -1.187 8.508 -9.159 1.00 1.50 C ATOM 615 CD GLU A 40 -1.193 9.920 -8.608 1.00 2.02 C ATOM 616 OE1 GLU A 40 -0.221 10.304 -7.923 1.00 2.41 O ATOM 617 OE2 GLU A 40 -2.171 10.656 -8.854 1.00 2.58 O ATOM 0 H GLU A 40 0.154 6.417 -9.323 1.00 0.75 H new ATOM 0 HA GLU A 40 -2.142 5.395 -7.921 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -2.758 7.806 -7.888 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -1.146 7.504 -7.270 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -0.166 8.227 -9.417 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -1.768 8.479 -10.081 1.00 1.50 H new ATOM 624 N GLY A 41 -4.097 5.806 -9.511 1.00 0.68 N ATOM 625 CA GLY A 41 -5.148 5.697 -10.508 1.00 0.66 C ATOM 626 C GLY A 41 -5.472 4.255 -10.861 1.00 0.58 C ATOM 627 O GLY A 41 -6.465 3.980 -11.538 1.00 0.76 O ATOM 0 H GLY A 41 -4.421 5.750 -8.545 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -6.048 6.187 -10.137 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -4.845 6.228 -11.410 1.00 0.66 H new ATOM 631 N LYS A 42 -4.628 3.340 -10.404 1.00 0.50 N ATOM 632 CA LYS A 42 -4.819 1.914 -10.652 1.00 0.47 C ATOM 633 C LYS A 42 -6.010 1.367 -9.876 1.00 0.40 C ATOM 634 O LYS A 42 -6.319 1.833 -8.775 1.00 0.43 O ATOM 635 CB LYS A 42 -3.561 1.140 -10.266 1.00 0.58 C ATOM 636 CG LYS A 42 -2.464 1.186 -11.314 1.00 0.78 C ATOM 637 CD LYS A 42 -2.724 0.185 -12.426 1.00 1.21 C ATOM 638 CE LYS A 42 -1.647 0.247 -13.495 1.00 1.43 C ATOM 639 NZ LYS A 42 -1.864 -0.759 -14.568 1.00 2.29 N ATOM 0 H LYS A 42 -3.797 3.561 -9.855 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.016 1.788 -11.716 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.173 1.541 -9.330 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -3.829 0.100 -10.080 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -2.400 2.190 -11.733 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.502 0.973 -10.847 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -2.766 -0.821 -12.009 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -3.697 0.384 -12.876 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -1.629 1.245 -13.933 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -0.672 0.082 -13.036 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -1.106 -0.681 -15.276 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -1.856 -1.714 -14.156 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -2.783 -0.587 -15.024 1.00 2.29 H new ATOM 653 N VAL A 43 -6.665 0.374 -10.459 1.00 0.42 N ATOM 654 CA VAL A 43 -7.786 -0.298 -9.821 1.00 0.41 C ATOM 655 C VAL A 43 -7.287 -1.514 -9.055 1.00 0.39 C ATOM 656 O VAL A 43 -6.616 -2.382 -9.615 1.00 0.54 O ATOM 657 CB VAL A 43 -8.843 -0.740 -10.855 1.00 0.46 C ATOM 658 CG1 VAL A 43 -10.016 -1.427 -10.175 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.322 0.455 -11.663 1.00 0.51 C ATOM 0 H VAL A 43 -6.435 0.013 -11.385 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.255 0.408 -9.136 1.00 0.41 H new ATOM 0 HB VAL A 43 -8.379 -1.457 -11.532 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -10.746 -1.728 -10.926 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -9.661 -2.308 -9.640 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -10.483 -0.738 -9.471 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -10.067 0.129 -12.388 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -9.766 1.192 -10.994 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -8.477 0.902 -12.187 1.00 0.51 H new ATOM 669 N MET A 44 -7.585 -1.557 -7.770 1.00 0.31 N ATOM 670 CA MET A 44 -7.154 -2.655 -6.924 1.00 0.31 C ATOM 671 C MET A 44 -8.352 -3.408 -6.387 1.00 0.29 C ATOM 672 O MET A 44 -9.043 -2.916 -5.499 1.00 0.40 O ATOM 673 CB MET A 44 -6.322 -2.119 -5.773 1.00 0.39 C ATOM 674 CG MET A 44 -5.050 -1.454 -6.242 1.00 0.49 C ATOM 675 SD MET A 44 -4.044 -0.859 -4.884 1.00 0.59 S ATOM 676 CE MET A 44 -5.094 0.412 -4.197 1.00 0.69 C ATOM 0 H MET A 44 -8.127 -0.840 -7.287 1.00 0.31 H new ATOM 0 HA MET A 44 -6.549 -3.340 -7.518 1.00 0.31 H new ATOM 0 HB2 MET A 44 -6.914 -1.403 -5.203 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.073 -2.937 -5.097 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.471 -2.162 -6.835 1.00 0.49 H new ATOM 0 HG3 MET A 44 -5.301 -0.619 -6.897 1.00 0.49 H new ATOM 0 HE1 MET A 44 -4.488 1.117 -3.628 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.602 0.940 -5.004 1.00 0.69 H new ATOM 0 HE3 MET A 44 -5.834 -0.044 -3.539 1.00 0.69 H new ATOM 686 N GLU A 45 -8.611 -4.578 -6.940 1.00 0.32 N ATOM 687 CA GLU A 45 -9.708 -5.404 -6.470 1.00 0.29 C ATOM 688 C GLU A 45 -9.214 -6.362 -5.393 1.00 0.27 C ATOM 689 O GLU A 45 -8.447 -7.293 -5.666 1.00 0.35 O ATOM 690 CB GLU A 45 -10.334 -6.178 -7.626 1.00 0.39 C ATOM 691 CG GLU A 45 -11.614 -6.911 -7.256 1.00 0.39 C ATOM 692 CD GLU A 45 -12.274 -7.559 -8.454 1.00 0.52 C ATOM 693 OE1 GLU A 45 -12.959 -6.848 -9.217 1.00 0.75 O ATOM 694 OE2 GLU A 45 -12.112 -8.782 -8.639 1.00 0.73 O ATOM 0 H GLU A 45 -8.079 -4.977 -7.713 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.473 -4.756 -6.042 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.546 -5.486 -8.441 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -9.609 -6.900 -8.001 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.390 -7.674 -6.511 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.311 -6.210 -6.795 1.00 0.39 H new ATOM 701 N THR A 46 -9.642 -6.112 -4.171 1.00 0.22 N ATOM 702 CA THR A 46 -9.249 -6.925 -3.036 1.00 0.26 C ATOM 703 C THR A 46 -9.953 -8.276 -3.091 1.00 0.31 C ATOM 704 O THR A 46 -10.872 -8.471 -3.888 1.00 0.31 O ATOM 705 CB THR A 46 -9.593 -6.216 -1.713 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.014 -6.122 -1.568 1.00 0.37 O ATOM 707 CG2 THR A 46 -8.990 -4.820 -1.689 1.00 0.33 C ATOM 0 H THR A 46 -10.270 -5.343 -3.937 1.00 0.22 H new ATOM 0 HA THR A 46 -8.171 -7.077 -3.082 1.00 0.26 H new ATOM 0 HB THR A 46 -9.179 -6.797 -0.889 1.00 0.32 H new ATOM 0 HG1 THR A 46 -11.235 -5.913 -0.636 1.00 0.37 H new ATOM 0 HG21 THR A 46 -9.242 -4.331 -0.748 1.00 0.33 H new ATOM 0 HG22 THR A 46 -7.906 -4.890 -1.783 1.00 0.33 H new ATOM 0 HG23 THR A 46 -9.389 -4.237 -2.519 1.00 0.33 H new ATOM 715 N ARG A 47 -9.533 -9.206 -2.243 1.00 0.46 N ATOM 716 CA ARG A 47 -10.175 -10.513 -2.163 1.00 0.55 C ATOM 717 C ARG A 47 -11.547 -10.413 -1.502 1.00 0.48 C ATOM 718 O ARG A 47 -12.224 -11.414 -1.294 1.00 0.53 O ATOM 719 CB ARG A 47 -9.281 -11.496 -1.408 1.00 0.82 C ATOM 720 CG ARG A 47 -8.072 -11.932 -2.214 1.00 1.00 C ATOM 721 CD ARG A 47 -7.144 -12.818 -1.407 1.00 0.98 C ATOM 722 NE ARG A 47 -7.818 -14.004 -0.884 1.00 1.56 N ATOM 723 CZ ARG A 47 -7.520 -15.246 -1.257 1.00 2.17 C ATOM 724 NH1 ARG A 47 -6.640 -15.453 -2.229 1.00 2.46 N ATOM 725 NH2 ARG A 47 -8.117 -16.279 -0.676 1.00 3.05 N ATOM 0 H ARG A 47 -8.751 -9.080 -1.601 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.322 -10.883 -3.178 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -8.945 -11.035 -0.479 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -9.865 -12.375 -1.134 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -8.403 -12.468 -3.104 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -7.527 -11.052 -2.556 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -6.306 -13.126 -2.032 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -6.729 -12.245 -0.578 1.00 0.98 H new ATOM 0 HE ARG A 47 -8.558 -13.873 -0.195 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -6.193 -14.660 -2.689 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -6.411 -16.405 -2.515 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -8.807 -16.122 0.059 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -7.886 -17.230 -0.964 1.00 3.05 H new ATOM 739 N ASP A 48 -11.952 -9.192 -1.183 1.00 0.45 N ATOM 740 CA ASP A 48 -13.275 -8.935 -0.638 1.00 0.50 C ATOM 741 C ASP A 48 -14.163 -8.357 -1.731 1.00 0.41 C ATOM 742 O ASP A 48 -15.251 -7.847 -1.466 1.00 0.54 O ATOM 743 CB ASP A 48 -13.186 -7.957 0.539 1.00 0.63 C ATOM 744 CG ASP A 48 -12.144 -8.369 1.561 1.00 1.33 C ATOM 745 OD1 ASP A 48 -12.450 -9.235 2.409 1.00 1.66 O ATOM 746 OD2 ASP A 48 -11.020 -7.823 1.531 1.00 2.02 O ATOM 0 H ASP A 48 -11.376 -8.357 -1.294 1.00 0.45 H new ATOM 0 HA ASP A 48 -13.703 -9.870 -0.277 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -12.947 -6.962 0.163 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -14.159 -7.889 1.025 1.00 0.63 H new ATOM 751 N GLY A 49 -13.666 -8.423 -2.967 1.00 0.30 N ATOM 752 CA GLY A 49 -14.397 -7.893 -4.105 1.00 0.34 C ATOM 753 C GLY A 49 -14.497 -6.387 -4.043 1.00 0.33 C ATOM 754 O GLY A 49 -15.511 -5.803 -4.422 1.00 0.46 O ATOM 0 H GLY A 49 -12.763 -8.838 -3.199 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -13.899 -8.188 -5.029 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.397 -8.325 -4.130 1.00 0.34 H new ATOM 758 N THR A 50 -13.440 -5.762 -3.555 1.00 0.27 N ATOM 759 CA THR A 50 -13.435 -4.330 -3.326 1.00 0.30 C ATOM 760 C THR A 50 -12.448 -3.639 -4.243 1.00 0.27 C ATOM 761 O THR A 50 -11.254 -3.915 -4.194 1.00 0.27 O ATOM 762 CB THR A 50 -13.064 -4.031 -1.867 1.00 0.34 C ATOM 763 OG1 THR A 50 -13.883 -4.825 -0.995 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.247 -2.555 -1.545 1.00 0.41 C ATOM 0 H THR A 50 -12.568 -6.230 -3.308 1.00 0.27 H new ATOM 0 HA THR A 50 -14.436 -3.952 -3.536 1.00 0.30 H new ATOM 0 HB THR A 50 -12.014 -4.281 -1.719 1.00 0.34 H new ATOM 0 HG1 THR A 50 -13.646 -4.637 -0.063 1.00 0.41 H new ATOM 0 HG21 THR A 50 -12.977 -2.373 -0.505 1.00 0.41 H new ATOM 0 HG22 THR A 50 -12.607 -1.959 -2.196 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.288 -2.274 -1.704 1.00 0.41 H new ATOM 772 N LYS A 51 -12.953 -2.756 -5.084 1.00 0.30 N ATOM 773 CA LYS A 51 -12.113 -1.999 -5.974 1.00 0.32 C ATOM 774 C LYS A 51 -11.692 -0.689 -5.329 1.00 0.32 C ATOM 775 O LYS A 51 -12.521 0.171 -5.035 1.00 0.41 O ATOM 776 CB LYS A 51 -12.840 -1.737 -7.279 1.00 0.41 C ATOM 777 CG LYS A 51 -12.972 -2.968 -8.159 1.00 0.58 C ATOM 778 CD LYS A 51 -13.474 -2.608 -9.546 1.00 0.63 C ATOM 779 CE LYS A 51 -13.604 -3.843 -10.423 1.00 0.91 C ATOM 780 NZ LYS A 51 -14.104 -3.513 -11.782 1.00 1.29 N ATOM 0 H LYS A 51 -13.949 -2.549 -5.165 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.215 -2.580 -6.182 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -13.835 -1.349 -7.060 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -12.310 -0.961 -7.831 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -12.005 -3.465 -8.238 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -13.658 -3.677 -7.695 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -14.441 -2.111 -9.468 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -12.788 -1.899 -10.011 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -12.634 -4.334 -10.503 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -14.282 -4.553 -9.950 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -14.177 -4.384 -12.346 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -15.041 -3.068 -11.709 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -13.444 -2.856 -12.245 1.00 1.29 H new ATOM 794 N ILE A 52 -10.402 -0.558 -5.092 1.00 0.28 N ATOM 795 CA ILE A 52 -9.853 0.630 -4.471 1.00 0.30 C ATOM 796 C ILE A 52 -8.908 1.339 -5.432 1.00 0.28 C ATOM 797 O ILE A 52 -7.991 0.724 -5.982 1.00 0.34 O ATOM 798 CB ILE A 52 -9.105 0.272 -3.172 1.00 0.34 C ATOM 799 CG1 ILE A 52 -10.029 -0.511 -2.236 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.591 1.530 -2.487 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.352 -0.997 -0.974 1.00 0.44 C ATOM 0 H ILE A 52 -9.708 -1.269 -5.323 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.679 1.297 -4.225 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.247 -0.353 -3.422 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -10.874 0.121 -1.963 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -10.433 -1.369 -2.774 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -8.066 1.257 -1.572 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -7.908 2.055 -3.155 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.431 2.181 -2.243 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.071 -1.543 -0.363 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -8.524 -1.656 -1.236 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -8.972 -0.143 -0.413 1.00 0.44 H new ATOM 813 N ILE A 53 -9.147 2.623 -5.643 1.00 0.38 N ATOM 814 CA ILE A 53 -8.332 3.419 -6.549 1.00 0.40 C ATOM 815 C ILE A 53 -7.347 4.277 -5.765 1.00 0.43 C ATOM 816 O ILE A 53 -7.726 4.975 -4.828 1.00 0.56 O ATOM 817 CB ILE A 53 -9.202 4.328 -7.462 1.00 0.50 C ATOM 818 CG1 ILE A 53 -9.779 3.538 -8.646 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.405 5.526 -7.968 1.00 0.61 C ATOM 820 CD1 ILE A 53 -10.832 2.520 -8.263 1.00 0.85 C ATOM 0 H ILE A 53 -9.904 3.140 -5.196 1.00 0.38 H new ATOM 0 HA ILE A 53 -7.785 2.723 -7.185 1.00 0.40 H new ATOM 0 HB ILE A 53 -10.031 4.696 -6.857 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.211 4.240 -9.359 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -8.964 3.025 -9.157 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -9.040 6.143 -8.604 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -8.057 6.116 -7.120 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.547 5.176 -8.542 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -11.185 2.008 -9.158 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -10.402 1.793 -7.575 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -11.668 3.026 -7.780 1.00 0.85 H new ATOM 832 N MET A 54 -6.079 4.214 -6.146 1.00 0.45 N ATOM 833 CA MET A 54 -5.058 5.039 -5.535 1.00 0.56 C ATOM 834 C MET A 54 -5.127 6.452 -6.102 1.00 0.57 C ATOM 835 O MET A 54 -4.387 6.792 -7.013 1.00 0.87 O ATOM 836 CB MET A 54 -3.682 4.427 -5.793 1.00 0.68 C ATOM 837 CG MET A 54 -3.553 3.013 -5.257 1.00 0.74 C ATOM 838 SD MET A 54 -1.930 2.272 -5.526 1.00 0.72 S ATOM 839 CE MET A 54 -1.091 2.759 -4.013 1.00 0.88 C ATOM 0 H MET A 54 -5.736 3.595 -6.880 1.00 0.45 H new ATOM 0 HA MET A 54 -5.226 5.087 -4.459 1.00 0.56 H new ATOM 0 HB2 MET A 54 -3.488 4.422 -6.866 1.00 0.68 H new ATOM 0 HB3 MET A 54 -2.919 5.055 -5.333 1.00 0.68 H new ATOM 0 HG2 MET A 54 -3.765 3.020 -4.188 1.00 0.74 H new ATOM 0 HG3 MET A 54 -4.310 2.386 -5.728 1.00 0.74 H new ATOM 0 HE1 MET A 54 -0.013 2.684 -4.155 1.00 0.88 H new ATOM 0 HE2 MET A 54 -1.354 3.788 -3.766 1.00 0.88 H new ATOM 0 HE3 MET A 54 -1.397 2.101 -3.200 1.00 0.88 H new ATOM 849 N LYS A 55 -6.036 7.263 -5.584 1.00 0.71 N ATOM 850 CA LYS A 55 -6.280 8.584 -6.157 1.00 0.78 C ATOM 851 C LYS A 55 -5.581 9.698 -5.380 1.00 1.43 C ATOM 852 O LYS A 55 -6.227 10.545 -4.769 1.00 2.27 O ATOM 853 CB LYS A 55 -7.787 8.857 -6.255 1.00 1.18 C ATOM 854 CG LYS A 55 -8.576 8.467 -5.015 1.00 1.66 C ATOM 855 CD LYS A 55 -10.053 8.830 -5.132 1.00 2.11 C ATOM 856 CE LYS A 55 -10.763 8.053 -6.239 1.00 2.40 C ATOM 857 NZ LYS A 55 -10.538 8.638 -7.593 1.00 2.84 N ATOM 0 H LYS A 55 -6.614 7.036 -4.775 1.00 0.71 H new ATOM 0 HA LYS A 55 -5.852 8.581 -7.160 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -7.940 9.918 -6.450 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -8.188 8.315 -7.112 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -8.480 7.394 -4.848 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -8.150 8.965 -4.144 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -10.548 8.634 -4.181 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -10.146 9.899 -5.326 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -10.415 7.020 -6.232 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -11.833 8.030 -6.032 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -11.454 8.787 -8.063 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -10.045 9.549 -7.500 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -9.959 7.987 -8.161 1.00 2.84 H new ATOM 871 N GLY A 56 -4.252 9.688 -5.407 1.00 1.46 N ATOM 872 CA GLY A 56 -3.478 10.765 -4.800 1.00 2.18 C ATOM 873 C GLY A 56 -3.392 10.667 -3.289 1.00 2.19 C ATOM 874 O GLY A 56 -2.302 10.660 -2.719 1.00 2.50 O ATOM 0 H GLY A 56 -3.692 8.953 -5.839 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -2.470 10.757 -5.215 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -3.926 11.721 -5.070 1.00 2.18 H new ATOM 878 N ASN A 57 -4.543 10.584 -2.638 1.00 2.02 N ATOM 879 CA ASN A 57 -4.617 10.502 -1.178 1.00 2.15 C ATOM 880 C ASN A 57 -4.153 9.141 -0.666 1.00 1.68 C ATOM 881 O ASN A 57 -4.105 8.908 0.538 1.00 1.87 O ATOM 882 CB ASN A 57 -6.049 10.759 -0.706 1.00 2.49 C ATOM 883 CG ASN A 57 -7.056 9.884 -1.429 1.00 2.39 C ATOM 884 OD1 ASN A 57 -7.646 10.296 -2.428 1.00 2.99 O ATOM 885 ND2 ASN A 57 -7.254 8.675 -0.941 1.00 2.01 N ATOM 0 H ASN A 57 -5.452 10.571 -3.101 1.00 2.02 H new ATOM 0 HA ASN A 57 -3.952 11.265 -0.774 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -6.115 10.576 0.366 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -6.300 11.808 -0.866 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -7.916 8.044 -1.394 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -6.745 8.371 -0.111 1.00 2.01 H new ATOM 892 N GLU A 58 -3.815 8.248 -1.582 1.00 1.20 N ATOM 893 CA GLU A 58 -3.401 6.902 -1.221 1.00 0.96 C ATOM 894 C GLU A 58 -2.469 6.352 -2.294 1.00 1.36 C ATOM 895 O GLU A 58 -2.703 5.296 -2.878 1.00 2.18 O ATOM 896 CB GLU A 58 -4.634 6.011 -1.001 1.00 0.98 C ATOM 897 CG GLU A 58 -5.570 5.942 -2.192 1.00 1.73 C ATOM 898 CD GLU A 58 -7.003 5.626 -1.804 1.00 2.85 C ATOM 899 OE1 GLU A 58 -7.227 4.633 -1.086 1.00 3.43 O ATOM 900 OE2 GLU A 58 -7.908 6.388 -2.207 1.00 3.54 O ATOM 0 H GLU A 58 -3.819 8.432 -2.585 1.00 1.20 H new ATOM 0 HA GLU A 58 -2.849 6.919 -0.281 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -4.301 5.003 -0.756 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -5.188 6.382 -0.139 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -5.545 6.894 -2.722 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -5.211 5.181 -2.885 1.00 1.73 H new ATOM 907 N ILE A 59 -1.411 7.112 -2.554 1.00 1.30 N ATOM 908 CA ILE A 59 -0.393 6.736 -3.530 1.00 1.88 C ATOM 909 C ILE A 59 0.510 5.631 -2.983 1.00 2.09 C ATOM 910 O ILE A 59 0.178 5.001 -1.986 1.00 2.60 O ATOM 911 CB ILE A 59 0.464 7.950 -3.940 1.00 2.49 C ATOM 912 CG1 ILE A 59 0.999 8.681 -2.701 1.00 2.94 C ATOM 913 CG2 ILE A 59 -0.342 8.894 -4.819 1.00 3.01 C ATOM 914 CD1 ILE A 59 1.847 9.894 -3.022 1.00 3.35 C ATOM 0 H ILE A 59 -1.234 8.006 -2.095 1.00 1.30 H new ATOM 0 HA ILE A 59 -0.914 6.363 -4.412 1.00 1.88 H new ATOM 0 HB ILE A 59 1.318 7.591 -4.514 1.00 2.49 H new ATOM 0 HG12 ILE A 59 0.157 8.992 -2.083 1.00 2.94 H new ATOM 0 HG13 ILE A 59 1.590 7.984 -2.107 1.00 2.94 H new ATOM 0 HG21 ILE A 59 0.276 9.746 -5.100 1.00 3.01 H new ATOM 0 HG22 ILE A 59 -0.665 8.368 -5.717 1.00 3.01 H new ATOM 0 HG23 ILE A 59 -1.216 9.245 -4.270 1.00 3.01 H new ATOM 0 HD11 ILE A 59 2.187 10.356 -2.095 1.00 3.35 H new ATOM 0 HD12 ILE A 59 2.710 9.588 -3.613 1.00 3.35 H new ATOM 0 HD13 ILE A 59 1.255 10.612 -3.589 1.00 3.35 H new ATOM 926 N PHE A 60 1.652 5.409 -3.639 1.00 2.28 N ATOM 927 CA PHE A 60 2.541 4.303 -3.285 1.00 2.66 C ATOM 928 C PHE A 60 2.933 4.373 -1.809 1.00 1.77 C ATOM 929 O PHE A 60 2.611 3.468 -1.040 1.00 2.14 O ATOM 930 CB PHE A 60 3.789 4.331 -4.176 1.00 3.63 C ATOM 931 CG PHE A 60 4.717 3.164 -3.976 1.00 3.96 C ATOM 932 CD1 PHE A 60 4.428 1.932 -4.535 1.00 4.39 C ATOM 933 CD2 PHE A 60 5.879 3.302 -3.235 1.00 4.13 C ATOM 934 CE1 PHE A 60 5.278 0.857 -4.357 1.00 4.85 C ATOM 935 CE2 PHE A 60 6.733 2.232 -3.053 1.00 4.56 C ATOM 936 CZ PHE A 60 6.432 1.007 -3.614 1.00 4.87 C ATOM 0 H PHE A 60 1.981 5.981 -4.417 1.00 2.28 H new ATOM 0 HA PHE A 60 2.012 3.364 -3.448 1.00 2.66 H new ATOM 0 HB2 PHE A 60 3.476 4.357 -5.220 1.00 3.63 H new ATOM 0 HB3 PHE A 60 4.337 5.253 -3.985 1.00 3.63 H new ATOM 0 HD1 PHE A 60 3.527 1.809 -5.118 1.00 4.39 H new ATOM 0 HD2 PHE A 60 6.120 4.258 -2.794 1.00 4.13 H new ATOM 0 HE1 PHE A 60 5.040 -0.099 -4.799 1.00 4.85 H new ATOM 0 HE2 PHE A 60 7.635 2.353 -2.472 1.00 4.56 H new ATOM 0 HZ PHE A 60 7.097 0.168 -3.472 1.00 4.87 H new ATOM 946 N ARG A 61 3.641 5.447 -1.444 1.00 1.34 N ATOM 947 CA ARG A 61 3.933 5.801 -0.046 1.00 1.41 C ATOM 948 C ARG A 61 4.828 4.782 0.689 1.00 1.27 C ATOM 949 O ARG A 61 5.502 5.135 1.659 1.00 1.80 O ATOM 950 CB ARG A 61 2.623 6.029 0.721 1.00 2.01 C ATOM 951 CG ARG A 61 2.818 6.511 2.149 1.00 2.97 C ATOM 952 CD ARG A 61 3.794 7.680 2.226 1.00 3.85 C ATOM 953 NE ARG A 61 3.376 8.837 1.432 1.00 4.38 N ATOM 954 CZ ARG A 61 4.166 9.457 0.548 1.00 5.08 C ATOM 955 NH1 ARG A 61 5.370 8.970 0.269 1.00 5.37 N ATOM 956 NH2 ARG A 61 3.745 10.558 -0.061 1.00 5.75 N ATOM 0 H ARG A 61 4.033 6.105 -2.118 1.00 1.34 H new ATOM 0 HA ARG A 61 4.512 6.724 -0.078 1.00 1.41 H new ATOM 0 HB2 ARG A 61 2.020 6.759 0.181 1.00 2.01 H new ATOM 0 HB3 ARG A 61 2.057 5.098 0.737 1.00 2.01 H new ATOM 0 HG2 ARG A 61 1.857 6.813 2.565 1.00 2.97 H new ATOM 0 HG3 ARG A 61 3.187 5.689 2.762 1.00 2.97 H new ATOM 0 HD2 ARG A 61 3.905 7.984 3.267 1.00 3.85 H new ATOM 0 HD3 ARG A 61 4.775 7.349 1.884 1.00 3.85 H new ATOM 0 HE ARG A 61 2.428 9.191 1.560 1.00 4.38 H new ATOM 0 HH11 ARG A 61 5.696 8.120 0.729 1.00 5.37 H new ATOM 0 HH12 ARG A 61 5.969 9.446 -0.406 1.00 5.37 H new ATOM 0 HH21 ARG A 61 2.819 10.932 0.145 1.00 5.75 H new ATOM 0 HH22 ARG A 61 4.348 11.030 -0.735 1.00 5.75 H new ATOM 970 N LEU A 62 4.850 3.539 0.226 1.00 1.17 N ATOM 971 CA LEU A 62 5.651 2.483 0.846 1.00 1.24 C ATOM 972 C LEU A 62 7.134 2.862 0.831 1.00 1.69 C ATOM 973 O LEU A 62 7.926 2.375 1.639 1.00 2.20 O ATOM 974 CB LEU A 62 5.411 1.163 0.094 1.00 1.13 C ATOM 975 CG LEU A 62 5.462 -0.126 0.934 1.00 1.09 C ATOM 976 CD1 LEU A 62 6.884 -0.483 1.333 1.00 1.43 C ATOM 977 CD2 LEU A 62 4.588 0.009 2.172 1.00 1.34 C ATOM 0 H LEU A 62 4.316 3.232 -0.587 1.00 1.17 H new ATOM 0 HA LEU A 62 5.352 2.358 1.887 1.00 1.24 H new ATOM 0 HB2 LEU A 62 4.435 1.218 -0.388 1.00 1.13 H new ATOM 0 HB3 LEU A 62 6.154 1.083 -0.699 1.00 1.13 H new ATOM 0 HG LEU A 62 5.078 -0.935 0.313 1.00 1.09 H new ATOM 0 HD11 LEU A 62 6.877 -1.399 1.925 1.00 1.43 H new ATOM 0 HD12 LEU A 62 7.486 -0.634 0.437 1.00 1.43 H new ATOM 0 HD13 LEU A 62 7.310 0.328 1.924 1.00 1.43 H new ATOM 0 HD21 LEU A 62 4.636 -0.912 2.754 1.00 1.34 H new ATOM 0 HD22 LEU A 62 4.944 0.841 2.779 1.00 1.34 H new ATOM 0 HD23 LEU A 62 3.557 0.194 1.871 1.00 1.34 H new ATOM 989 N ASP A 63 7.486 3.775 -0.065 1.00 2.14 N ATOM 990 CA ASP A 63 8.859 4.235 -0.219 1.00 2.67 C ATOM 991 C ASP A 63 9.344 4.984 1.024 1.00 2.71 C ATOM 992 O ASP A 63 10.545 5.068 1.272 1.00 2.63 O ATOM 993 CB ASP A 63 8.975 5.137 -1.452 1.00 3.93 C ATOM 994 CG ASP A 63 8.147 6.403 -1.328 1.00 4.69 C ATOM 995 OD1 ASP A 63 6.903 6.318 -1.427 1.00 5.15 O ATOM 996 OD2 ASP A 63 8.737 7.486 -1.140 1.00 5.17 O ATOM 0 H ASP A 63 6.827 4.217 -0.706 1.00 2.14 H new ATOM 0 HA ASP A 63 9.492 3.358 -0.349 1.00 2.67 H new ATOM 0 HB2 ASP A 63 10.021 5.404 -1.605 1.00 3.93 H new ATOM 0 HB3 ASP A 63 8.655 4.583 -2.335 1.00 3.93 H new ATOM 1001 N GLU A 64 8.410 5.516 1.811 1.00 3.35 N ATOM 1002 CA GLU A 64 8.762 6.226 3.043 1.00 4.20 C ATOM 1003 C GLU A 64 9.331 5.262 4.077 1.00 4.09 C ATOM 1004 O GLU A 64 10.170 5.638 4.894 1.00 4.67 O ATOM 1005 CB GLU A 64 7.541 6.934 3.625 1.00 5.28 C ATOM 1006 CG GLU A 64 7.078 8.128 2.812 1.00 6.15 C ATOM 1007 CD GLU A 64 7.947 9.356 3.003 1.00 7.13 C ATOM 1008 OE1 GLU A 64 8.972 9.482 2.299 1.00 7.70 O ATOM 1009 OE2 GLU A 64 7.588 10.211 3.839 1.00 7.55 O ATOM 0 H GLU A 64 7.409 5.470 1.620 1.00 3.35 H new ATOM 0 HA GLU A 64 9.520 6.969 2.794 1.00 4.20 H new ATOM 0 HB2 GLU A 64 6.721 6.220 3.702 1.00 5.28 H new ATOM 0 HB3 GLU A 64 7.773 7.264 4.638 1.00 5.28 H new ATOM 0 HG2 GLU A 64 7.069 7.858 1.756 1.00 6.15 H new ATOM 0 HG3 GLU A 64 6.052 8.371 3.088 1.00 6.15 H new ATOM 1016 N ALA A 65 8.882 4.015 4.025 1.00 3.69 N ATOM 1017 CA ALA A 65 9.339 2.996 4.962 1.00 4.33 C ATOM 1018 C ALA A 65 10.779 2.597 4.667 1.00 4.08 C ATOM 1019 O ALA A 65 11.489 2.094 5.537 1.00 4.93 O ATOM 1020 CB ALA A 65 8.432 1.777 4.899 1.00 4.55 C ATOM 0 H ALA A 65 8.200 3.684 3.342 1.00 3.69 H new ATOM 0 HA ALA A 65 9.298 3.414 5.968 1.00 4.33 H new ATOM 0 HB1 ALA A 65 8.785 1.024 5.604 1.00 4.55 H new ATOM 0 HB2 ALA A 65 7.414 2.067 5.158 1.00 4.55 H new ATOM 0 HB3 ALA A 65 8.446 1.365 3.890 1.00 4.55 H new ATOM 1026 N LEU A 66 11.189 2.816 3.429 1.00 3.17 N ATOM 1027 CA LEU A 66 12.543 2.531 2.998 1.00 3.35 C ATOM 1028 C LEU A 66 13.414 3.768 3.182 1.00 3.30 C ATOM 1029 O LEU A 66 14.570 3.681 3.593 1.00 3.74 O ATOM 1030 CB LEU A 66 12.522 2.106 1.532 1.00 3.25 C ATOM 1031 CG LEU A 66 11.597 0.929 1.209 1.00 3.66 C ATOM 1032 CD1 LEU A 66 11.546 0.685 -0.290 1.00 3.83 C ATOM 1033 CD2 LEU A 66 12.054 -0.328 1.936 1.00 4.64 C ATOM 0 H LEU A 66 10.591 3.197 2.696 1.00 3.17 H new ATOM 0 HA LEU A 66 12.960 1.723 3.599 1.00 3.35 H new ATOM 0 HB2 LEU A 66 12.221 2.961 0.926 1.00 3.25 H new ATOM 0 HB3 LEU A 66 13.536 1.844 1.231 1.00 3.25 H new ATOM 0 HG LEU A 66 10.593 1.180 1.552 1.00 3.66 H new ATOM 0 HD11 LEU A 66 10.884 -0.155 -0.500 1.00 3.83 H new ATOM 0 HD12 LEU A 66 11.170 1.577 -0.791 1.00 3.83 H new ATOM 0 HD13 LEU A 66 12.547 0.458 -0.656 1.00 3.83 H new ATOM 0 HD21 LEU A 66 11.384 -1.153 1.693 1.00 4.64 H new ATOM 0 HD22 LEU A 66 13.068 -0.580 1.624 1.00 4.64 H new ATOM 0 HD23 LEU A 66 12.038 -0.152 3.012 1.00 4.64 H new ATOM 1045 N ARG A 67 12.830 4.921 2.876 1.00 3.19 N ATOM 1046 CA ARG A 67 13.491 6.211 3.035 1.00 3.63 C ATOM 1047 C ARG A 67 13.783 6.498 4.505 1.00 4.12 C ATOM 1048 O ARG A 67 14.809 7.091 4.837 1.00 4.43 O ATOM 1049 CB ARG A 67 12.596 7.308 2.455 1.00 4.11 C ATOM 1050 CG ARG A 67 13.093 8.725 2.689 1.00 4.44 C ATOM 1051 CD ARG A 67 12.064 9.736 2.212 1.00 5.08 C ATOM 1052 NE ARG A 67 12.439 11.111 2.530 1.00 5.64 N ATOM 1053 CZ ARG A 67 11.562 12.106 2.655 1.00 6.40 C ATOM 1054 NH1 ARG A 67 10.253 11.870 2.585 1.00 6.70 N ATOM 1055 NH2 ARG A 67 11.990 13.341 2.880 1.00 7.17 N ATOM 0 H ARG A 67 11.881 4.988 2.509 1.00 3.19 H new ATOM 0 HA ARG A 67 14.441 6.188 2.502 1.00 3.63 H new ATOM 0 HB2 ARG A 67 12.495 7.146 1.382 1.00 4.11 H new ATOM 0 HB3 ARG A 67 11.600 7.211 2.887 1.00 4.11 H new ATOM 0 HG2 ARG A 67 13.295 8.875 3.750 1.00 4.44 H new ATOM 0 HG3 ARG A 67 14.034 8.878 2.161 1.00 4.44 H new ATOM 0 HD2 ARG A 67 11.936 9.638 1.134 1.00 5.08 H new ATOM 0 HD3 ARG A 67 11.100 9.511 2.669 1.00 5.08 H new ATOM 0 HE ARG A 67 13.428 11.321 2.664 1.00 5.64 H new ATOM 0 HH11 ARG A 67 9.913 10.920 2.434 1.00 6.70 H new ATOM 0 HH12 ARG A 67 9.590 12.639 2.682 1.00 6.70 H new ATOM 0 HH21 ARG A 67 12.990 13.528 2.957 1.00 7.17 H new ATOM 0 HH22 ARG A 67 11.319 14.104 2.976 1.00 7.17 H new ATOM 1069 N LYS A 68 12.857 6.077 5.370 1.00 4.61 N ATOM 1070 CA LYS A 68 12.957 6.280 6.819 1.00 5.54 C ATOM 1071 C LYS A 68 12.740 7.745 7.191 1.00 6.19 C ATOM 1072 O LYS A 68 12.867 8.126 8.357 1.00 6.89 O ATOM 1073 CB LYS A 68 14.297 5.775 7.374 1.00 6.22 C ATOM 1074 CG LYS A 68 14.501 4.277 7.211 1.00 6.79 C ATOM 1075 CD LYS A 68 15.772 3.810 7.908 1.00 7.40 C ATOM 1076 CE LYS A 68 15.675 3.979 9.419 1.00 8.12 C ATOM 1077 NZ LYS A 68 14.669 3.064 10.021 1.00 8.70 N ATOM 0 H LYS A 68 12.012 5.583 5.084 1.00 4.61 H new ATOM 0 HA LYS A 68 12.163 5.690 7.278 1.00 5.54 H new ATOM 0 HB2 LYS A 68 15.109 6.300 6.871 1.00 6.22 H new ATOM 0 HB3 LYS A 68 14.360 6.028 8.432 1.00 6.22 H new ATOM 0 HG2 LYS A 68 13.643 3.745 7.621 1.00 6.79 H new ATOM 0 HG3 LYS A 68 14.553 4.029 6.151 1.00 6.79 H new ATOM 0 HD2 LYS A 68 15.955 2.762 7.669 1.00 7.40 H new ATOM 0 HD3 LYS A 68 16.624 4.376 7.531 1.00 7.40 H new ATOM 0 HE2 LYS A 68 16.650 3.790 9.868 1.00 8.12 H new ATOM 0 HE3 LYS A 68 15.411 5.011 9.652 1.00 8.12 H new ATOM 0 HZ1 LYS A 68 14.753 3.089 11.057 1.00 8.70 H new ATOM 0 HZ2 LYS A 68 13.714 3.368 9.744 1.00 8.70 H new ATOM 0 HZ3 LYS A 68 14.835 2.095 9.683 1.00 8.70 H new ATOM 1091 N GLY A 69 12.382 8.562 6.205 1.00 6.27 N ATOM 1092 CA GLY A 69 12.055 9.953 6.466 1.00 7.16 C ATOM 1093 C GLY A 69 10.632 10.088 6.958 1.00 7.88 C ATOM 1094 O GLY A 69 9.847 10.874 6.428 1.00 8.36 O ATOM 0 H GLY A 69 12.312 8.284 5.226 1.00 6.27 H new ATOM 0 HA2 GLY A 69 12.741 10.359 7.209 1.00 7.16 H new ATOM 0 HA3 GLY A 69 12.187 10.539 5.556 1.00 7.16 H new ATOM 1098 N HIS A 70 10.310 9.309 7.980 1.00 8.24 N ATOM 1099 CA HIS A 70 8.946 9.203 8.473 1.00 9.17 C ATOM 1100 C HIS A 70 8.469 10.513 9.097 1.00 9.75 C ATOM 1101 O HIS A 70 9.050 11.009 10.064 1.00 10.12 O ATOM 1102 CB HIS A 70 8.825 8.047 9.485 1.00 9.68 C ATOM 1103 CG HIS A 70 9.584 8.251 10.767 1.00 10.59 C ATOM 1104 ND1 HIS A 70 8.964 8.458 11.975 1.00 11.32 N ATOM 1105 CD2 HIS A 70 10.914 8.287 11.022 1.00 11.07 C ATOM 1106 CE1 HIS A 70 9.871 8.616 12.915 1.00 12.15 C ATOM 1107 NE2 HIS A 70 11.066 8.517 12.367 1.00 12.03 N ATOM 0 H HIS A 70 10.983 8.736 8.488 1.00 8.24 H new ATOM 0 HA HIS A 70 8.303 8.991 7.619 1.00 9.17 H new ATOM 0 HB2 HIS A 70 7.771 7.899 9.722 1.00 9.68 H new ATOM 0 HB3 HIS A 70 9.177 7.130 9.012 1.00 9.68 H new ATOM 0 HD1 HIS A 70 7.955 8.485 12.121 1.00 11.32 H new ATOM 0 HD2 HIS A 70 11.708 8.159 10.301 1.00 11.07 H new ATOM 0 HE1 HIS A 70 9.670 8.797 13.961 1.00 12.15 H new ATOM 1116 N SER A 71 7.431 11.079 8.516 1.00 10.05 N ATOM 1117 CA SER A 71 6.762 12.225 9.101 1.00 10.85 C ATOM 1118 C SER A 71 5.453 11.760 9.725 1.00 11.48 C ATOM 1119 O SER A 71 5.104 12.171 10.833 1.00 11.80 O ATOM 1120 CB SER A 71 6.516 13.292 8.037 1.00 11.01 C ATOM 1121 OG SER A 71 7.721 13.610 7.360 1.00 10.84 O ATOM 0 H SER A 71 7.030 10.762 7.633 1.00 10.05 H new ATOM 0 HA SER A 71 7.389 12.669 9.874 1.00 10.85 H new ATOM 0 HB2 SER A 71 5.774 12.936 7.322 1.00 11.01 H new ATOM 0 HB3 SER A 71 6.106 14.189 8.502 1.00 11.01 H new ATOM 0 HG SER A 71 7.544 14.294 6.681 1.00 10.84 H new ATOM 1127 N GLU A 72 4.758 10.878 8.993 1.00 11.84 N ATOM 1128 CA GLU A 72 3.565 10.182 9.483 1.00 12.61 C ATOM 1129 C GLU A 72 2.394 11.136 9.718 1.00 13.32 C ATOM 1130 O GLU A 72 2.497 12.104 10.466 1.00 13.68 O ATOM 1131 CB GLU A 72 3.894 9.408 10.762 1.00 12.94 C ATOM 1132 CG GLU A 72 4.958 8.342 10.557 1.00 13.04 C ATOM 1133 CD GLU A 72 5.491 7.794 11.861 1.00 13.23 C ATOM 1134 OE1 GLU A 72 6.414 8.403 12.436 1.00 13.28 O ATOM 1135 OE2 GLU A 72 4.980 6.754 12.319 1.00 13.49 O ATOM 0 H GLU A 72 5.012 10.627 8.037 1.00 11.84 H new ATOM 0 HA GLU A 72 3.254 9.481 8.709 1.00 12.61 H new ATOM 0 HB2 GLU A 72 4.232 10.108 11.526 1.00 12.94 H new ATOM 0 HB3 GLU A 72 2.986 8.938 11.139 1.00 12.94 H new ATOM 0 HG2 GLU A 72 4.540 7.526 9.968 1.00 13.04 H new ATOM 0 HG3 GLU A 72 5.782 8.762 9.980 1.00 13.04 H new ATOM 1142 N GLY A 73 1.278 10.854 9.070 1.00 13.69 N ATOM 1143 CA GLY A 73 0.109 11.690 9.212 1.00 14.50 C ATOM 1144 C GLY A 73 -0.332 12.257 7.882 1.00 14.82 C ATOM 1145 O GLY A 73 -1.380 11.881 7.354 1.00 15.25 O ATOM 0 H GLY A 73 1.161 10.057 8.445 1.00 13.69 H new ATOM 0 HA2 GLY A 73 -0.704 11.110 9.649 1.00 14.50 H new ATOM 0 HA3 GLY A 73 0.325 12.505 9.902 1.00 14.50 H new ATOM 1149 N GLY A 74 0.477 13.149 7.335 1.00 14.76 N ATOM 1150 CA GLY A 74 0.168 13.737 6.051 1.00 15.22 C ATOM 1151 C GLY A 74 1.120 13.272 4.970 1.00 15.46 C ATOM 1152 O GLY A 74 1.648 12.146 5.084 1.00 15.68 O ATOM 1153 OXT GLY A 74 1.342 14.026 4.003 1.00 15.58 O ATOM 0 H GLY A 74 1.345 13.477 7.759 1.00 14.76 H new ATOM 0 HA2 GLY A 74 -0.853 13.479 5.770 1.00 15.22 H new ATOM 0 HA3 GLY A 74 0.212 14.823 6.130 1.00 15.22 H new TER 1157 GLY A 74 HETATM 1158 CU CU1 A 75 -2.070 -0.030 -5.721 1.00 0.42 CU