USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot -69:sc= 1.85 USER MOD Set 1.2: A 57 SER OG : rot -48:sc= 0.708 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 155:sc= 1.2 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 149:sc= 1.06 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -177:sc= 1.92 (180deg=1.91) USER MOD Single : A 2 GLN : amide:sc= -0.114 K(o=-0.11,f=-0.69) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 1.29 (180deg=1.29) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.802 K(o=0.8,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -164:sc= 2.26 (180deg=1.46) USER MOD Single : A 29 LYS NZ :NH3+ 154:sc= 2.32 (180deg=1.66) USER MOD Single : A 31 GLN : amide:sc= -0.363 X(o=-0.36,f=-0.58) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 41 GLN : amide:sc= 1.64 K(o=1.6,f=-1.6) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 59 TYR OH : rot 144:sc= 0.517 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.009) USER MOD Single : A 62 GLN : amide:sc= 0.115 K(o=0.11,f=-0.5) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -135:sc= 0.0768 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.624 -7.321 -4.761 1.00 9.67 N ATOM 2 CA MET A 1 11.450 -7.854 -3.430 1.00 10.38 C ATOM 3 C MET A 1 10.055 -8.118 -3.008 1.00 9.62 C ATOM 4 O MET A 1 9.105 -7.761 -3.723 1.00 9.62 O ATOM 5 CB MET A 1 12.179 -6.898 -2.436 1.00 13.77 C ATOM 6 CG MET A 1 11.595 -5.485 -2.177 1.00 16.29 C ATOM 7 SD MET A 1 12.645 -4.142 -1.588 1.00 17.17 S ATOM 8 CE MET A 1 11.500 -2.843 -1.077 1.00 16.11 C ATOM 0 H1 MET A 1 12.639 -7.224 -4.966 1.00 9.67 H new ATOM 0 H2 MET A 1 11.191 -7.966 -5.453 1.00 9.67 H new ATOM 0 H3 MET A 1 11.168 -6.389 -4.824 1.00 9.67 H new ATOM 0 HA MET A 1 11.889 -8.851 -3.431 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.240 -7.409 -1.475 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.201 -6.770 -2.794 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.142 -5.151 -3.110 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.788 -5.600 -1.454 1.00 16.29 H new ATOM 0 HE1 MET A 1 12.063 -1.987 -0.705 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.895 -2.536 -1.930 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.850 -3.221 -0.288 1.00 16.11 H new ATOM 20 N GLN A 2 9.833 -8.659 -1.817 1.00 9.27 N ATOM 21 CA GLN A 2 8.554 -9.128 -1.323 1.00 9.07 C ATOM 22 C GLN A 2 8.213 -8.208 -0.164 1.00 8.72 C ATOM 23 O GLN A 2 9.082 -7.667 0.526 1.00 8.22 O ATOM 24 CB GLN A 2 8.500 -10.592 -0.911 1.00 14.46 C ATOM 25 CG GLN A 2 8.679 -11.606 -2.009 1.00 17.01 C ATOM 26 CD GLN A 2 7.586 -11.648 -3.018 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.618 -12.429 -2.921 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.731 -10.904 -4.136 1.00 19.49 N ATOM 0 H GLN A 2 10.583 -8.787 -1.137 1.00 9.27 H new ATOM 0 HA GLN A 2 7.826 -9.090 -2.133 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.271 -10.763 -0.159 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.539 -10.776 -0.430 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.618 -11.400 -2.523 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.773 -12.594 -1.558 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.520 -10.263 -4.223 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.052 -10.983 -4.893 1.00 19.49 H new ATOM 37 N ILE A 3 6.912 -8.028 0.053 1.00 5.87 N ATOM 38 CA ILE A 3 6.401 -7.201 1.146 1.00 5.07 C ATOM 39 C ILE A 3 4.980 -7.581 1.385 1.00 4.01 C ATOM 40 O ILE A 3 4.350 -8.190 0.545 1.00 4.61 O ATOM 41 CB ILE A 3 6.389 -5.653 0.894 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.509 -5.202 -0.329 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.825 -5.065 0.843 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.116 -3.747 -0.262 1.00 10.83 C ATOM 0 H ILE A 3 6.183 -8.450 -0.522 1.00 5.87 H new ATOM 0 HA ILE A 3 7.081 -7.386 1.977 1.00 5.07 H new ATOM 0 HB ILE A 3 5.890 -5.223 1.763 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.059 -5.383 -1.253 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.609 -5.815 -0.369 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.772 -3.991 0.667 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.329 -5.253 1.791 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.383 -5.538 0.035 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.510 -3.493 -1.132 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.541 -3.567 0.646 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.013 -3.128 -0.252 1.00 10.83 H new ATOM 56 N PHE A 4 4.477 -7.285 2.611 1.00 4.55 N ATOM 57 CA PHE A 4 3.260 -7.844 3.156 1.00 4.68 C ATOM 58 C PHE A 4 2.219 -6.747 3.344 1.00 5.30 C ATOM 59 O PHE A 4 2.487 -5.612 3.811 1.00 5.58 O ATOM 60 CB PHE A 4 3.421 -8.596 4.466 1.00 4.83 C ATOM 61 CG PHE A 4 4.318 -9.798 4.318 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.925 -10.978 3.717 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.583 -9.722 4.920 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.842 -12.051 3.694 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.430 -10.802 5.030 1.00 10.61 C ATOM 66 CZ PHE A 4 6.110 -11.933 4.304 1.00 8.90 C ATOM 0 H PHE A 4 4.935 -6.632 3.247 1.00 4.55 H new ATOM 0 HA PHE A 4 2.940 -8.582 2.421 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.833 -7.926 5.221 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.442 -8.915 4.824 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.944 -11.077 3.277 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.908 -8.771 5.316 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.570 -12.974 3.204 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.308 -10.766 5.658 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.832 -12.730 4.203 1.00 8.90 H new ATOM 76 N VAL A 5 0.883 -7.028 3.092 1.00 4.44 N ATOM 77 CA VAL A 5 -0.098 -6.064 3.379 1.00 3.87 C ATOM 78 C VAL A 5 -1.160 -6.657 4.333 1.00 4.93 C ATOM 79 O VAL A 5 -1.935 -7.555 3.986 1.00 6.84 O ATOM 80 CB VAL A 5 -0.809 -5.487 2.134 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.887 -4.442 2.592 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.161 -4.791 1.191 1.00 9.13 C ATOM 0 H VAL A 5 0.534 -7.904 2.703 1.00 4.44 H new ATOM 0 HA VAL A 5 0.436 -5.236 3.846 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.266 -6.322 1.603 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.391 -4.032 1.717 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.618 -4.931 3.236 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.402 -3.636 3.142 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.384 -4.402 0.331 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.650 -3.969 1.714 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.913 -5.503 0.852 1.00 9.13 H new ATOM 92 N LYS A 6 -1.239 -6.137 5.543 1.00 6.04 N ATOM 93 CA LYS A 6 -2.324 -6.486 6.487 1.00 6.12 C ATOM 94 C LYS A 6 -3.588 -5.731 6.217 1.00 6.57 C ATOM 95 O LYS A 6 -3.664 -4.518 6.248 1.00 5.76 O ATOM 96 CB LYS A 6 -1.992 -6.284 7.973 1.00 7.45 C ATOM 97 CG LYS A 6 -0.815 -7.088 8.521 1.00 11.12 C ATOM 98 CD LYS A 6 -0.998 -8.614 8.474 1.00 14.54 C ATOM 99 CE LYS A 6 0.031 -9.362 9.278 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.159 -10.794 9.192 1.00 20.55 N ATOM 0 H LYS A 6 -0.567 -5.465 5.913 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.452 -7.553 6.304 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.789 -5.226 8.137 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.878 -6.533 8.558 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.080 -6.826 7.956 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.639 -6.789 9.554 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.992 -8.865 8.845 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.951 -8.947 7.437 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.028 -9.105 8.921 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.025 -9.050 10.321 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.745 -11.276 9.373 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.859 -11.094 9.900 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.500 -11.043 8.241 1.00 20.55 H new ATOM 114 N THR A 7 -4.671 -6.453 5.896 1.00 7.41 N ATOM 115 CA THR A 7 -5.996 -5.858 5.708 1.00 7.48 C ATOM 116 C THR A 7 -6.818 -5.721 6.994 1.00 8.75 C ATOM 117 O THR A 7 -6.424 -6.334 8.032 1.00 8.58 O ATOM 118 CB THR A 7 -6.783 -6.526 4.664 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.254 -7.845 5.081 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.931 -6.812 3.413 1.00 9.17 C ATOM 0 H THR A 7 -4.650 -7.464 5.760 1.00 7.41 H new ATOM 0 HA THR A 7 -5.776 -4.845 5.371 1.00 7.48 H new ATOM 0 HB THR A 7 -7.609 -5.844 4.465 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.774 -8.251 4.356 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.545 -7.307 2.660 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.549 -5.874 3.010 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.095 -7.458 3.682 1.00 9.17 H new ATOM 128 N LEU A 8 -7.938 -4.995 7.049 1.00 9.84 N ATOM 129 CA LEU A 8 -8.827 -4.860 8.192 1.00 14.15 C ATOM 130 C LEU A 8 -9.336 -6.126 8.802 1.00 17.37 C ATOM 131 O LEU A 8 -9.400 -6.272 9.999 1.00 17.01 O ATOM 132 CB LEU A 8 -9.978 -3.907 7.883 1.00 16.63 C ATOM 133 CG LEU A 8 -9.633 -2.455 7.478 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.920 -1.639 7.149 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.985 -1.750 8.677 1.00 18.59 C ATOM 0 H LEU A 8 -8.262 -4.456 6.246 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.183 -4.440 8.965 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.568 -4.346 7.078 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.621 -3.864 8.762 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.978 -2.501 6.608 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.644 -0.623 6.868 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.450 -2.113 6.323 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.567 -1.610 8.026 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.736 -0.724 8.405 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.681 -1.745 9.516 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.076 -2.280 8.963 1.00 18.59 H new ATOM 147 N THR A 9 -9.596 -7.109 7.896 1.00 18.33 N ATOM 148 CA THR A 9 -10.172 -8.406 8.218 1.00 19.24 C ATOM 149 C THR A 9 -9.073 -9.453 8.410 1.00 19.48 C ATOM 150 O THR A 9 -9.337 -10.673 8.615 1.00 23.14 O ATOM 151 CB THR A 9 -11.145 -8.900 7.230 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.688 -8.777 5.910 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.361 -7.957 7.349 1.00 19.70 C ATOM 0 H THR A 9 -9.399 -6.999 6.901 1.00 18.33 H new ATOM 0 HA THR A 9 -10.721 -8.250 9.147 1.00 19.24 H new ATOM 0 HB THR A 9 -11.348 -9.953 7.427 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.369 -9.120 5.295 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.130 -8.264 6.640 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.761 -8.005 8.362 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.052 -6.935 7.129 1.00 19.70 H new ATOM 161 N GLY A 10 -7.797 -9.090 8.497 1.00 19.43 N ATOM 162 CA GLY A 10 -6.680 -9.959 8.897 1.00 18.74 C ATOM 163 C GLY A 10 -5.989 -10.851 7.807 1.00 17.62 C ATOM 164 O GLY A 10 -5.129 -11.674 8.107 1.00 19.74 O ATOM 0 H GLY A 10 -7.493 -8.140 8.282 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.912 -9.326 9.341 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.042 -10.621 9.684 1.00 18.74 H new ATOM 168 N LYS A 11 -6.265 -10.666 6.518 1.00 13.56 N ATOM 169 CA LYS A 11 -5.547 -11.230 5.364 1.00 11.91 C ATOM 170 C LYS A 11 -4.164 -10.539 5.304 1.00 10.18 C ATOM 171 O LYS A 11 -3.968 -9.345 5.704 1.00 9.10 O ATOM 172 CB LYS A 11 -6.430 -11.224 4.079 1.00 13.43 C ATOM 173 CG LYS A 11 -5.880 -12.119 2.924 1.00 16.69 C ATOM 174 CD LYS A 11 -6.437 -11.899 1.498 1.00 17.92 C ATOM 175 CE LYS A 11 -5.528 -12.593 0.563 1.00 20.81 C ATOM 176 NZ LYS A 11 -6.061 -12.598 -0.793 1.00 21.93 N ATOM 0 H LYS A 11 -7.047 -10.080 6.226 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.342 -12.296 5.465 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.433 -11.561 4.339 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.521 -10.199 3.718 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.799 -11.983 2.884 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.060 -13.159 3.195 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.449 -12.294 1.415 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.490 -10.835 1.265 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -4.554 -12.104 0.571 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.373 -13.619 0.898 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -5.399 -13.093 -1.424 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -6.979 -13.086 -0.803 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.186 -11.619 -1.121 1.00 21.93 H new ATOM 190 N THR A 12 -3.181 -11.304 4.826 1.00 9.63 N ATOM 191 CA THR A 12 -1.931 -10.773 4.537 1.00 9.85 C ATOM 192 C THR A 12 -1.752 -10.921 3.046 1.00 11.66 C ATOM 193 O THR A 12 -1.957 -12.054 2.604 1.00 12.33 O ATOM 194 CB THR A 12 -0.731 -11.482 5.218 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.881 -11.529 6.612 1.00 10.91 O ATOM 196 CG2 THR A 12 0.486 -10.595 5.009 1.00 9.63 C ATOM 0 H THR A 12 -3.271 -12.303 4.643 1.00 9.63 H new ATOM 0 HA THR A 12 -1.922 -9.749 4.910 1.00 9.85 H new ATOM 0 HB THR A 12 -0.651 -12.486 4.802 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.450 -12.337 6.960 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.357 -11.057 5.474 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.667 -10.471 3.941 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.308 -9.620 5.462 1.00 9.63 H new ATOM 204 N ILE A 13 -1.484 -9.843 2.262 1.00 10.42 N ATOM 205 CA ILE A 13 -1.314 -9.934 0.859 1.00 11.84 C ATOM 206 C ILE A 13 0.209 -9.950 0.593 1.00 10.55 C ATOM 207 O ILE A 13 0.898 -8.999 0.986 1.00 11.92 O ATOM 208 CB ILE A 13 -1.871 -8.762 0.152 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.363 -8.444 0.566 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.774 -9.026 -1.351 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.903 -7.208 -0.139 1.00 16.46 C ATOM 0 H ILE A 13 -1.387 -8.896 2.627 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.828 -10.826 0.501 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.291 -7.882 0.431 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.995 -9.300 0.329 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.416 -8.297 1.645 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.179 -8.174 -1.897 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.730 -9.171 -1.628 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.343 -9.921 -1.601 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.931 -7.029 0.177 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.289 -6.345 0.118 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.877 -7.364 -1.218 1.00 16.46 H new ATOM 223 N THR A 14 0.812 -10.958 -0.114 1.00 9.39 N ATOM 224 CA THR A 14 2.195 -10.704 -0.452 1.00 9.63 C ATOM 225 C THR A 14 2.166 -9.966 -1.840 1.00 11.20 C ATOM 226 O THR A 14 1.353 -10.312 -2.743 1.00 11.63 O ATOM 227 CB THR A 14 3.066 -11.954 -0.650 1.00 10.38 C ATOM 228 OG1 THR A 14 2.852 -12.798 0.477 1.00 16.30 O ATOM 229 CG2 THR A 14 4.532 -11.509 -0.681 1.00 11.66 C ATOM 0 H THR A 14 0.401 -11.841 -0.417 1.00 9.39 H new ATOM 0 HA THR A 14 2.631 -10.149 0.379 1.00 9.63 H new ATOM 0 HB THR A 14 2.820 -12.479 -1.573 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.392 -13.610 0.385 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.173 -12.379 -0.821 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.683 -10.811 -1.504 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.784 -11.020 0.260 1.00 11.66 H new ATOM 237 N LEU A 15 3.032 -8.892 -1.995 1.00 8.29 N ATOM 238 CA LEU A 15 3.254 -8.165 -3.224 1.00 9.03 C ATOM 239 C LEU A 15 4.731 -8.061 -3.563 1.00 8.59 C ATOM 240 O LEU A 15 5.589 -7.719 -2.792 1.00 7.79 O ATOM 241 CB LEU A 15 2.718 -6.726 -3.128 1.00 11.08 C ATOM 242 CG LEU A 15 1.215 -6.762 -2.697 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.788 -5.364 -2.220 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.261 -7.200 -3.825 1.00 15.27 C ATOM 0 H LEU A 15 3.590 -8.532 -1.221 1.00 8.29 H new ATOM 0 HA LEU A 15 2.727 -8.726 -3.996 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.302 -6.156 -2.406 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.821 -6.223 -4.089 1.00 11.08 H new ATOM 0 HG LEU A 15 1.142 -7.502 -1.900 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.259 -5.386 -1.919 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.403 -5.066 -1.371 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.917 -4.648 -3.031 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.764 -7.202 -3.454 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.343 -6.506 -4.661 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.528 -8.203 -4.158 1.00 15.27 H new ATOM 256 N GLU A 16 5.026 -8.309 -4.899 1.00 11.04 N ATOM 257 CA GLU A 16 6.256 -8.108 -5.587 1.00 11.50 C ATOM 258 C GLU A 16 6.477 -6.619 -5.886 1.00 10.13 C ATOM 259 O GLU A 16 5.590 -5.911 -6.426 1.00 9.83 O ATOM 260 CB GLU A 16 6.238 -8.961 -6.875 1.00 17.22 C ATOM 261 CG GLU A 16 7.617 -8.725 -7.670 1.00 23.33 C ATOM 262 CD GLU A 16 8.936 -9.198 -7.031 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.186 -10.434 -6.933 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.758 -8.329 -6.649 1.00 28.86 O ATOM 0 H GLU A 16 4.313 -8.685 -5.524 1.00 11.04 H new ATOM 0 HA GLU A 16 7.092 -8.425 -4.964 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.120 -10.016 -6.628 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.389 -8.683 -7.500 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.526 -9.215 -8.639 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.708 -7.656 -7.861 1.00 23.33 H new ATOM 271 N VAL A 17 7.597 -6.035 -5.513 1.00 8.99 N ATOM 272 CA VAL A 17 7.817 -4.588 -5.564 1.00 8.85 C ATOM 273 C VAL A 17 9.291 -4.280 -5.711 1.00 8.04 C ATOM 274 O VAL A 17 10.088 -5.179 -5.627 1.00 8.99 O ATOM 275 CB VAL A 17 7.352 -3.838 -4.359 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.833 -3.881 -4.098 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.126 -4.333 -3.035 1.00 10.54 C ATOM 0 H VAL A 17 8.400 -6.554 -5.158 1.00 8.99 H new ATOM 0 HA VAL A 17 7.227 -4.263 -6.421 1.00 8.85 H new ATOM 0 HB VAL A 17 7.592 -2.800 -4.587 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.601 -3.306 -3.201 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.305 -3.452 -4.950 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.517 -4.915 -3.958 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.768 -3.771 -2.173 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.937 -5.395 -2.879 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.197 -4.169 -3.157 1.00 10.54 H new ATOM 287 N GLU A 18 9.743 -3.018 -5.844 1.00 7.29 N ATOM 288 CA GLU A 18 11.094 -2.632 -5.906 1.00 7.08 C ATOM 289 C GLU A 18 11.170 -1.366 -5.131 1.00 6.45 C ATOM 290 O GLU A 18 10.106 -0.766 -4.982 1.00 5.28 O ATOM 291 CB GLU A 18 11.579 -2.334 -7.410 1.00 10.28 C ATOM 292 CG GLU A 18 11.637 -3.698 -8.215 1.00 12.65 C ATOM 293 CD GLU A 18 12.783 -4.646 -7.754 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.837 -4.131 -7.216 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.694 -5.832 -8.002 1.00 14.33 O ATOM 0 H GLU A 18 9.107 -2.223 -5.912 1.00 7.29 H new ATOM 0 HA GLU A 18 11.729 -3.429 -5.520 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.894 -1.639 -7.896 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.560 -1.860 -7.402 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.684 -4.215 -8.107 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.762 -3.479 -9.275 1.00 12.65 H new ATOM 302 N PRO A 19 12.308 -0.884 -4.604 1.00 7.24 N ATOM 303 CA PRO A 19 12.367 0.312 -3.743 1.00 7.07 C ATOM 304 C PRO A 19 11.911 1.529 -4.422 1.00 6.65 C ATOM 305 O PRO A 19 11.381 2.441 -3.763 1.00 6.37 O ATOM 306 CB PRO A 19 13.838 0.338 -3.304 1.00 7.61 C ATOM 307 CG PRO A 19 14.296 -1.146 -3.341 1.00 8.16 C ATOM 308 CD PRO A 19 13.561 -1.669 -4.550 1.00 7.49 C ATOM 0 HA PRO A 19 11.688 0.272 -2.892 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.439 0.953 -3.974 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.944 0.759 -2.304 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.377 -1.237 -3.449 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.020 -1.681 -2.432 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.150 -1.536 -5.458 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.355 -2.735 -4.456 1.00 7.49 H new ATOM 316 N SER A 20 12.101 1.667 -5.806 1.00 6.80 N ATOM 317 CA SER A 20 11.667 2.800 -6.516 1.00 6.28 C ATOM 318 C SER A 20 10.218 2.630 -7.060 1.00 8.45 C ATOM 319 O SER A 20 9.716 3.468 -7.815 1.00 7.26 O ATOM 320 CB SER A 20 12.566 3.170 -7.651 1.00 8.57 C ATOM 321 OG SER A 20 13.930 3.249 -7.244 1.00 11.13 O ATOM 0 H SER A 20 12.561 0.964 -6.385 1.00 6.80 H new ATOM 0 HA SER A 20 11.692 3.608 -5.785 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.467 2.433 -8.448 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.254 4.129 -8.064 1.00 8.57 H new ATOM 0 HG SER A 20 14.487 3.491 -8.013 1.00 11.13 H new ATOM 327 N ASP A 21 9.534 1.548 -6.715 1.00 7.50 N ATOM 328 CA ASP A 21 8.126 1.395 -7.049 1.00 7.70 C ATOM 329 C ASP A 21 7.318 2.444 -6.280 1.00 7.08 C ATOM 330 O ASP A 21 7.597 2.750 -5.113 1.00 8.11 O ATOM 331 CB ASP A 21 7.608 -0.045 -6.766 1.00 11.00 C ATOM 332 CG ASP A 21 6.422 -0.475 -7.672 1.00 15.32 C ATOM 333 OD1 ASP A 21 5.764 0.414 -8.212 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.302 -1.651 -8.008 1.00 14.36 O ATOM 0 H ASP A 21 9.933 0.762 -6.203 1.00 7.50 H new ATOM 0 HA ASP A 21 8.000 1.553 -8.120 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.429 -0.749 -6.900 1.00 11.00 H new ATOM 0 HB3 ASP A 21 7.299 -0.111 -5.723 1.00 11.00 H new ATOM 339 N THR A 22 6.165 2.821 -6.888 1.00 5.37 N ATOM 340 CA THR A 22 5.324 3.891 -6.347 1.00 6.01 C ATOM 341 C THR A 22 4.072 3.415 -5.659 1.00 8.01 C ATOM 342 O THR A 22 3.596 2.300 -5.962 1.00 8.11 O ATOM 343 CB THR A 22 4.927 4.962 -7.375 1.00 8.92 C ATOM 344 OG1 THR A 22 4.233 4.425 -8.475 1.00 10.22 O ATOM 345 CG2 THR A 22 6.114 5.700 -7.842 1.00 9.65 C ATOM 0 H THR A 22 5.808 2.398 -7.745 1.00 5.37 H new ATOM 0 HA THR A 22 5.983 4.338 -5.603 1.00 6.01 H new ATOM 0 HB THR A 22 4.250 5.648 -6.865 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.001 5.145 -9.099 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.811 6.453 -8.569 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.596 6.187 -6.994 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.814 5.006 -8.308 1.00 9.65 H new ATOM 353 N ILE A 23 3.585 4.226 -4.681 1.00 8.32 N ATOM 354 CA ILE A 23 2.376 3.984 -3.924 1.00 9.92 C ATOM 355 C ILE A 23 1.144 3.758 -4.819 1.00 10.01 C ATOM 356 O ILE A 23 0.423 2.789 -4.548 1.00 8.71 O ATOM 357 CB ILE A 23 2.211 5.048 -2.855 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.456 5.265 -1.932 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.978 4.708 -1.962 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.112 3.968 -1.372 1.00 12.30 C ATOM 0 H ILE A 23 4.056 5.088 -4.407 1.00 8.32 H new ATOM 0 HA ILE A 23 2.473 3.034 -3.398 1.00 9.92 H new ATOM 0 HB ILE A 23 2.075 5.981 -3.402 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.209 5.819 -2.492 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.158 5.892 -1.092 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.862 5.474 -1.195 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.080 4.673 -2.579 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.129 3.739 -1.487 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.964 4.232 -0.746 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.382 3.418 -0.778 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.449 3.344 -2.200 1.00 12.30 H new ATOM 372 N GLU A 24 0.931 4.528 -5.868 1.00 9.54 N ATOM 373 CA GLU A 24 -0.163 4.298 -6.837 1.00 11.81 C ATOM 374 C GLU A 24 -0.156 2.929 -7.538 1.00 11.14 C ATOM 375 O GLU A 24 -1.210 2.256 -7.723 1.00 10.62 O ATOM 376 CB GLU A 24 -0.014 5.370 -7.963 1.00 19.24 C ATOM 377 CG GLU A 24 -1.189 5.305 -8.986 1.00 27.76 C ATOM 378 CD GLU A 24 -0.758 6.136 -10.176 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.444 7.339 -10.003 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.635 5.522 -11.303 1.00 36.51 O ATOM 0 H GLU A 24 1.507 5.341 -6.088 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.088 4.351 -6.262 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.024 6.363 -7.516 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.931 5.219 -8.485 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.391 4.276 -9.282 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.108 5.697 -8.549 1.00 27.76 H new ATOM 387 N ASN A 25 1.058 2.459 -7.831 1.00 9.43 N ATOM 388 CA ASN A 25 1.231 1.221 -8.471 1.00 10.96 C ATOM 389 C ASN A 25 1.152 0.075 -7.477 1.00 9.68 C ATOM 390 O ASN A 25 0.666 -0.973 -7.835 1.00 9.33 O ATOM 391 CB ASN A 25 2.584 1.195 -9.218 1.00 16.78 C ATOM 392 CG ASN A 25 2.709 -0.016 -10.155 1.00 22.31 C ATOM 393 OD1 ASN A 25 1.833 -0.376 -10.965 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.790 -0.753 -9.911 1.00 24.70 N ATOM 0 H ASN A 25 1.927 2.950 -7.618 1.00 9.43 H new ATOM 0 HA ASN A 25 0.424 1.094 -9.193 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.695 2.112 -9.796 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.397 1.176 -8.492 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.921 -1.642 -10.393 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.488 -0.429 -9.242 1.00 24.70 H new ATOM 401 N VAL A 26 1.584 0.280 -6.177 1.00 6.52 N ATOM 402 CA VAL A 26 1.369 -0.602 -5.056 1.00 5.53 C ATOM 403 C VAL A 26 -0.164 -0.789 -4.810 1.00 4.42 C ATOM 404 O VAL A 26 -0.610 -1.893 -4.576 1.00 3.40 O ATOM 405 CB VAL A 26 2.090 -0.303 -3.728 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.836 -1.485 -2.753 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.637 -0.205 -3.894 1.00 8.12 C ATOM 0 H VAL A 26 2.111 1.113 -5.915 1.00 6.52 H new ATOM 0 HA VAL A 26 1.856 -1.522 -5.381 1.00 5.53 H new ATOM 0 HB VAL A 26 1.705 0.650 -3.364 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.340 -1.290 -1.806 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.765 -1.590 -2.579 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.225 -2.406 -3.188 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.094 0.007 -2.927 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.022 -1.150 -4.278 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.878 0.596 -4.593 1.00 8.12 H new ATOM 417 N LYS A 27 -0.960 0.318 -5.006 1.00 2.64 N ATOM 418 CA LYS A 27 -2.384 0.224 -4.906 1.00 4.14 C ATOM 419 C LYS A 27 -2.989 -0.464 -6.147 1.00 5.58 C ATOM 420 O LYS A 27 -3.920 -1.275 -6.026 1.00 4.11 O ATOM 421 CB LYS A 27 -3.028 1.571 -4.665 1.00 3.97 C ATOM 422 CG LYS A 27 -2.733 2.088 -3.267 1.00 7.45 C ATOM 423 CD LYS A 27 -3.491 3.349 -2.805 1.00 9.02 C ATOM 424 CE LYS A 27 -3.048 4.619 -3.667 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.976 5.766 -3.551 1.00 15.47 N ATOM 0 H LYS A 27 -0.607 1.249 -5.228 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.600 -0.397 -4.036 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.664 2.286 -5.403 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.106 1.490 -4.804 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.947 1.287 -2.559 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.665 2.294 -3.202 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.565 3.191 -2.905 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.293 3.532 -1.749 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.053 4.933 -3.351 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.972 4.328 -4.715 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.792 6.440 -4.321 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.957 5.427 -3.614 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.832 6.238 -2.636 1.00 15.47 H new ATOM 439 N ALA A 28 -2.461 -0.237 -7.388 1.00 6.61 N ATOM 440 CA ALA A 28 -2.803 -1.018 -8.548 1.00 7.74 C ATOM 441 C ALA A 28 -2.543 -2.520 -8.425 1.00 9.17 C ATOM 442 O ALA A 28 -3.393 -3.338 -8.758 1.00 11.45 O ATOM 443 CB ALA A 28 -2.027 -0.401 -9.716 1.00 7.68 C ATOM 0 H ALA A 28 -1.786 0.504 -7.579 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.882 -0.974 -8.694 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.246 -0.953 -10.630 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.324 0.640 -9.841 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.958 -0.451 -9.509 1.00 7.68 H new ATOM 449 N LYS A 29 -1.416 -2.929 -7.790 1.00 8.96 N ATOM 450 CA LYS A 29 -1.095 -4.323 -7.432 1.00 7.90 C ATOM 451 C LYS A 29 -2.001 -4.925 -6.386 1.00 6.92 C ATOM 452 O LYS A 29 -2.506 -6.058 -6.616 1.00 6.87 O ATOM 453 CB LYS A 29 0.322 -4.350 -6.916 1.00 10.28 C ATOM 454 CG LYS A 29 1.353 -4.217 -8.054 1.00 14.94 C ATOM 455 CD LYS A 29 2.828 -4.322 -7.526 1.00 19.69 C ATOM 456 CE LYS A 29 3.804 -4.208 -8.670 1.00 22.63 C ATOM 457 NZ LYS A 29 5.188 -4.020 -8.222 1.00 24.98 N ATOM 0 H LYS A 29 -0.687 -2.274 -7.507 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.233 -4.923 -8.332 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.463 -3.539 -6.202 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.494 -5.282 -6.378 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.177 -4.996 -8.796 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.215 -3.260 -8.558 1.00 14.94 H new ATOM 0 HD2 LYS A 29 3.018 -3.533 -6.798 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.970 -5.272 -7.011 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.745 -5.107 -9.283 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.516 -3.370 -9.305 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.840 -4.377 -8.950 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 5.367 -3.008 -8.063 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 5.340 -4.542 -7.335 1.00 24.98 H new ATOM 471 N ILE A 30 -2.377 -4.222 -5.316 1.00 4.57 N ATOM 472 CA ILE A 30 -3.425 -4.659 -4.343 1.00 5.58 C ATOM 473 C ILE A 30 -4.793 -4.692 -5.116 1.00 7.26 C ATOM 474 O ILE A 30 -5.587 -5.614 -4.756 1.00 9.46 O ATOM 475 CB ILE A 30 -3.543 -3.721 -3.139 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.243 -3.761 -2.387 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.721 -4.075 -2.174 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.018 -2.546 -1.449 1.00 2.00 C ATOM 0 H ILE A 30 -1.967 -3.318 -5.082 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.152 -5.638 -3.949 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.761 -2.723 -3.521 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.206 -4.676 -1.795 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.423 -3.811 -3.103 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.739 -3.366 -1.346 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.665 -4.023 -2.717 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.582 -5.084 -1.785 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.058 -2.650 -0.943 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.021 -1.628 -2.036 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.816 -2.506 -0.708 1.00 2.00 H new ATOM 490 N GLN A 31 -5.158 -3.788 -6.070 1.00 7.06 N ATOM 491 CA GLN A 31 -6.389 -3.905 -6.834 1.00 8.67 C ATOM 492 C GLN A 31 -6.395 -5.141 -7.728 1.00 10.90 C ATOM 493 O GLN A 31 -7.436 -5.737 -7.985 1.00 9.63 O ATOM 494 CB GLN A 31 -6.455 -2.606 -7.713 1.00 9.12 C ATOM 495 CG GLN A 31 -7.860 -2.391 -8.424 1.00 10.76 C ATOM 496 CD GLN A 31 -7.949 -1.096 -9.289 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.927 -0.546 -9.761 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.223 -0.820 -9.554 1.00 14.76 N ATOM 0 H GLN A 31 -4.597 -2.972 -6.313 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.247 -4.010 -6.170 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.238 -1.741 -7.086 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.675 -2.652 -8.473 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.069 -3.253 -9.058 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.639 -2.359 -7.662 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.965 -1.349 -9.096 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.458 -0.079 -10.215 1.00 14.76 H new ATOM 507 N ASP A 32 -5.244 -5.464 -8.326 1.00 10.93 N ATOM 508 CA ASP A 32 -5.130 -6.650 -9.134 1.00 14.01 C ATOM 509 C ASP A 32 -5.289 -7.960 -8.293 1.00 14.04 C ATOM 510 O ASP A 32 -5.952 -8.897 -8.772 1.00 13.39 O ATOM 511 CB ASP A 32 -3.803 -6.635 -9.985 1.00 18.01 C ATOM 512 CG ASP A 32 -3.752 -7.668 -11.148 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.773 -8.243 -11.529 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.683 -7.650 -11.846 1.00 25.17 O ATOM 0 H ASP A 32 -4.388 -4.913 -8.257 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.962 -6.645 -9.838 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.668 -5.636 -10.401 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.960 -6.820 -9.319 1.00 18.01 H new ATOM 519 N LYS A 33 -4.749 -8.033 -7.088 1.00 14.22 N ATOM 520 CA LYS A 33 -5.025 -9.093 -6.136 1.00 14.00 C ATOM 521 C LYS A 33 -6.444 -9.075 -5.588 1.00 12.37 C ATOM 522 O LYS A 33 -7.214 -10.051 -5.765 1.00 12.17 O ATOM 523 CB LYS A 33 -4.072 -8.908 -4.948 1.00 18.62 C ATOM 524 CG LYS A 33 -2.597 -9.151 -5.366 1.00 24.00 C ATOM 525 CD LYS A 33 -2.316 -10.674 -5.523 1.00 27.61 C ATOM 526 CE LYS A 33 -0.871 -11.019 -5.798 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.619 -12.472 -5.745 1.00 30.06 N ATOM 0 H LYS A 33 -4.090 -7.338 -6.737 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.892 -10.039 -6.661 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.178 -7.900 -4.548 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.344 -9.598 -4.149 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.391 -8.639 -6.306 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.927 -8.727 -4.618 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.632 -11.185 -4.613 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.930 -11.062 -6.336 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.591 -10.640 -6.781 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.235 -10.516 -5.069 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.386 -12.657 -5.940 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.860 -12.832 -4.800 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.204 -12.952 -6.458 1.00 30.06 H new ATOM 541 N GLU A 34 -6.987 -8.047 -4.959 1.00 10.11 N ATOM 542 CA GLU A 34 -8.223 -8.126 -4.211 1.00 10.07 C ATOM 543 C GLU A 34 -9.445 -7.495 -4.882 1.00 9.32 C ATOM 544 O GLU A 34 -10.572 -7.770 -4.476 1.00 11.61 O ATOM 545 CB GLU A 34 -8.065 -7.349 -2.834 1.00 14.77 C ATOM 546 CG GLU A 34 -6.955 -7.883 -1.877 1.00 18.75 C ATOM 547 CD GLU A 34 -7.217 -9.352 -1.488 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.194 -9.619 -0.723 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.501 -10.248 -2.100 1.00 25.19 O ATOM 0 H GLU A 34 -6.570 -7.116 -4.956 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.397 -9.197 -4.111 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.858 -6.301 -3.051 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.019 -7.383 -2.308 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.982 -7.800 -2.361 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.918 -7.267 -0.979 1.00 18.75 H new ATOM 556 N GLY A 35 -9.229 -6.598 -5.826 1.00 7.22 N ATOM 557 CA GLY A 35 -10.318 -5.959 -6.613 1.00 6.29 C ATOM 558 C GLY A 35 -10.655 -4.631 -5.969 1.00 6.93 C ATOM 559 O GLY A 35 -11.758 -4.196 -6.182 1.00 7.41 O ATOM 0 H GLY A 35 -8.296 -6.277 -6.085 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.003 -5.811 -7.646 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.197 -6.603 -6.637 1.00 6.29 H new ATOM 563 N ILE A 36 -9.758 -4.017 -5.150 1.00 5.86 N ATOM 564 CA ILE A 36 -10.061 -2.809 -4.353 1.00 6.07 C ATOM 565 C ILE A 36 -9.567 -1.490 -5.021 1.00 6.36 C ATOM 566 O ILE A 36 -8.359 -1.378 -5.268 1.00 6.18 O ATOM 567 CB ILE A 36 -9.557 -2.904 -2.883 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.964 -4.200 -2.198 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.266 -1.743 -2.097 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.165 -4.445 -0.929 1.00 9.49 C ATOM 0 H ILE A 36 -8.802 -4.352 -5.028 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.150 -2.768 -4.323 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.468 -2.850 -2.890 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.026 -4.165 -1.957 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.820 -5.034 -2.885 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.948 -1.762 -1.055 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.996 -0.785 -2.541 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.347 -1.875 -2.149 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.487 -5.380 -0.471 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.104 -4.507 -1.173 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.330 -3.624 -0.231 1.00 9.49 H new ATOM 582 N PRO A 37 -10.386 -0.526 -5.381 1.00 8.65 N ATOM 583 CA PRO A 37 -9.996 0.763 -5.970 1.00 9.18 C ATOM 584 C PRO A 37 -8.849 1.577 -5.302 1.00 9.85 C ATOM 585 O PRO A 37 -8.906 1.793 -4.084 1.00 8.51 O ATOM 586 CB PRO A 37 -11.291 1.566 -5.865 1.00 11.42 C ATOM 587 CG PRO A 37 -12.384 0.552 -6.262 1.00 9.27 C ATOM 588 CD PRO A 37 -11.779 -0.803 -5.716 1.00 8.33 C ATOM 0 HA PRO A 37 -9.581 0.574 -6.960 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.445 1.946 -4.855 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.283 2.428 -6.532 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.345 0.785 -5.803 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.544 0.524 -7.340 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.328 -1.148 -4.840 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -11.849 -1.590 -6.467 1.00 8.33 H new ATOM 596 N PRO A 38 -7.793 2.054 -5.994 1.00 8.71 N ATOM 597 CA PRO A 38 -6.830 3.048 -5.480 1.00 9.08 C ATOM 598 C PRO A 38 -7.367 4.298 -4.874 1.00 9.28 C ATOM 599 O PRO A 38 -6.685 4.939 -4.045 1.00 6.50 O ATOM 600 CB PRO A 38 -5.912 3.291 -6.599 1.00 10.31 C ATOM 601 CG PRO A 38 -5.856 1.922 -7.249 1.00 10.81 C ATOM 602 CD PRO A 38 -7.281 1.397 -7.180 1.00 12.00 C ATOM 0 HA PRO A 38 -6.344 2.632 -4.597 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.289 4.053 -7.281 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.931 3.624 -6.260 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.509 1.988 -8.280 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.166 1.263 -6.722 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.854 1.658 -8.069 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.311 0.311 -7.089 1.00 12.00 H new ATOM 610 N ASP A 39 -8.578 4.748 -5.220 1.00 11.20 N ATOM 611 CA ASP A 39 -9.335 5.856 -4.601 1.00 14.96 C ATOM 612 C ASP A 39 -9.784 5.565 -3.224 1.00 13.99 C ATOM 613 O ASP A 39 -9.772 6.364 -2.297 1.00 13.75 O ATOM 614 CB ASP A 39 -10.578 6.269 -5.517 1.00 24.16 C ATOM 615 CG ASP A 39 -10.103 6.910 -6.813 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.536 8.058 -6.787 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.086 6.289 -7.900 1.00 35.55 O ATOM 0 H ASP A 39 -9.095 4.324 -5.990 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.642 6.694 -4.528 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.180 5.388 -5.741 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.220 6.964 -4.976 1.00 24.16 H new ATOM 622 N GLN A 40 -10.199 4.340 -2.943 1.00 11.60 N ATOM 623 CA GLN A 40 -10.766 4.055 -1.643 1.00 10.76 C ATOM 624 C GLN A 40 -9.826 3.350 -0.655 1.00 8.01 C ATOM 625 O GLN A 40 -10.014 3.376 0.560 1.00 8.96 O ATOM 626 CB GLN A 40 -11.942 3.185 -1.750 1.00 11.14 C ATOM 627 CG GLN A 40 -13.214 3.650 -2.542 1.00 14.85 C ATOM 628 CD GLN A 40 -14.236 2.482 -2.551 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.338 1.634 -1.685 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.006 2.337 -3.682 1.00 18.16 N ATOM 0 H GLN A 40 -10.154 3.547 -3.583 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.001 5.049 -1.262 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.609 2.250 -2.199 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.263 2.954 -0.734 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.650 4.533 -2.075 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.946 3.928 -3.561 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.948 3.028 -4.430 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.635 1.539 -3.772 1.00 18.16 H new ATOM 639 N GLN A 41 -8.766 2.717 -1.198 1.00 6.52 N ATOM 640 CA GLN A 41 -7.639 2.292 -0.379 1.00 3.87 C ATOM 641 C GLN A 41 -6.811 3.389 0.179 1.00 4.79 C ATOM 642 O GLN A 41 -6.553 4.436 -0.474 1.00 6.34 O ATOM 643 CB GLN A 41 -6.565 1.428 -1.170 1.00 4.20 C ATOM 644 CG GLN A 41 -6.941 0.086 -1.859 1.00 3.20 C ATOM 645 CD GLN A 41 -5.772 -0.453 -2.716 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.627 -0.544 -2.219 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.000 -0.919 -3.962 1.00 7.13 N ATOM 0 H GLN A 41 -8.677 2.496 -2.190 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.163 1.737 0.399 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.148 2.074 -1.943 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.759 1.208 -0.470 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.210 -0.651 -1.102 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.819 0.231 -2.488 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.932 -0.847 -4.371 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.241 -1.343 -4.495 1.00 7.13 H new ATOM 656 N ARG A 42 -6.397 3.149 1.452 1.00 5.73 N ATOM 657 CA ARG A 42 -5.418 3.923 2.146 1.00 6.97 C ATOM 658 C ARG A 42 -4.314 3.022 2.661 1.00 7.15 C ATOM 659 O ARG A 42 -4.583 2.001 3.271 1.00 7.33 O ATOM 660 CB ARG A 42 -5.998 4.734 3.262 1.00 13.23 C ATOM 661 CG ARG A 42 -6.526 6.065 2.777 1.00 21.27 C ATOM 662 CD ARG A 42 -7.033 6.881 3.992 1.00 26.14 C ATOM 663 NE ARG A 42 -7.254 8.345 3.569 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.931 9.360 4.125 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.672 9.132 5.205 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.758 10.602 3.777 1.00 36.39 N ATOM 0 H ARG A 42 -6.767 2.381 2.011 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.006 4.634 1.429 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.804 4.175 3.736 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.236 4.901 4.023 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.741 6.614 2.256 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.335 5.911 2.063 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.963 6.455 4.367 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.309 6.831 4.805 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.794 8.591 2.692 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.721 8.193 5.601 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.192 9.896 5.637 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.082 10.839 3.051 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.298 11.339 4.231 1.00 36.39 H new ATOM 680 N LEU A 43 -3.031 3.428 2.462 1.00 4.65 N ATOM 681 CA LEU A 43 -1.896 2.636 2.978 1.00 3.51 C ATOM 682 C LEU A 43 -1.142 3.396 4.116 1.00 5.56 C ATOM 683 O LEU A 43 -0.911 4.590 4.028 1.00 4.19 O ATOM 684 CB LEU A 43 -0.881 2.358 1.829 1.00 3.74 C ATOM 685 CG LEU A 43 -1.565 1.621 0.663 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.477 1.406 -0.401 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.083 0.230 1.042 1.00 6.41 C ATOM 0 H LEU A 43 -2.767 4.277 1.961 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.300 1.704 3.374 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.460 3.299 1.474 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.052 1.760 2.207 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.417 2.217 0.336 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.904 0.885 -1.258 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.086 2.372 -0.722 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.332 0.809 0.021 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.553 -0.232 0.174 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.251 -0.389 1.377 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.814 0.320 1.845 1.00 6.41 H new ATOM 699 N ILE A 44 -0.915 2.653 5.186 1.00 4.58 N ATOM 700 CA ILE A 44 -0.305 3.080 6.418 1.00 5.55 C ATOM 701 C ILE A 44 1.029 2.345 6.618 1.00 5.46 C ATOM 702 O ILE A 44 1.114 1.103 6.556 1.00 6.04 O ATOM 703 CB ILE A 44 -1.249 2.896 7.592 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.617 3.544 7.445 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.638 3.499 8.908 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.598 5.061 7.315 1.00 13.90 C ATOM 0 H ILE A 44 -1.173 1.667 5.210 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.094 4.148 6.361 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.378 1.814 7.630 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.109 3.125 6.567 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.225 3.276 8.309 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.335 3.353 9.733 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.303 2.998 9.135 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.457 4.565 8.770 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.619 5.430 7.215 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.140 5.497 8.203 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.022 5.343 6.434 1.00 13.90 H new ATOM 718 N PHE A 45 2.066 3.101 7.023 1.00 6.75 N ATOM 719 CA PHE A 45 3.332 2.480 7.495 1.00 4.70 C ATOM 720 C PHE A 45 3.899 3.487 8.449 1.00 6.34 C ATOM 721 O PHE A 45 3.930 4.681 8.189 1.00 5.45 O ATOM 722 CB PHE A 45 4.259 2.021 6.371 1.00 5.51 C ATOM 723 CG PHE A 45 5.588 1.543 6.813 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.683 2.482 6.973 1.00 5.87 C ATOM 725 CD2 PHE A 45 5.835 0.174 7.096 1.00 6.86 C ATOM 726 CE1 PHE A 45 7.937 2.030 7.330 1.00 6.64 C ATOM 727 CE2 PHE A 45 7.075 -0.261 7.557 1.00 6.68 C ATOM 728 CZ PHE A 45 8.107 0.706 7.683 1.00 6.84 C ATOM 0 H PHE A 45 2.062 4.121 7.036 1.00 6.75 H new ATOM 0 HA PHE A 45 3.170 1.527 7.998 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.767 1.221 5.818 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.400 2.849 5.676 1.00 5.51 H new ATOM 0 HD1 PHE A 45 6.516 3.537 6.812 1.00 5.87 H new ATOM 0 HD2 PHE A 45 5.044 -0.546 6.951 1.00 6.86 H new ATOM 0 HE1 PHE A 45 8.779 2.707 7.333 1.00 6.64 H new ATOM 0 HE2 PHE A 45 7.246 -1.297 7.810 1.00 6.68 H new ATOM 0 HZ PHE A 45 9.065 0.393 8.071 1.00 6.84 H new ATOM 738 N ALA A 46 4.375 3.017 9.597 1.00 6.53 N ATOM 739 CA ALA A 46 5.145 3.718 10.652 1.00 7.15 C ATOM 740 C ALA A 46 4.516 5.051 11.013 1.00 9.00 C ATOM 741 O ALA A 46 5.191 6.078 11.155 1.00 11.15 O ATOM 742 CB ALA A 46 6.628 3.808 10.335 1.00 8.99 C ATOM 0 H ALA A 46 4.223 2.040 9.849 1.00 6.53 H new ATOM 0 HA ALA A 46 5.089 3.105 11.552 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.141 4.331 11.142 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.040 2.804 10.233 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.768 4.354 9.402 1.00 8.99 H new ATOM 748 N GLY A 47 3.167 5.005 11.210 1.00 9.35 N ATOM 749 CA GLY A 47 2.330 6.131 11.599 1.00 11.68 C ATOM 750 C GLY A 47 1.990 7.144 10.475 1.00 11.14 C ATOM 751 O GLY A 47 1.402 8.218 10.690 1.00 13.93 O ATOM 0 H GLY A 47 2.634 4.143 11.093 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.396 5.741 12.005 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.829 6.668 12.406 1.00 11.68 H new ATOM 755 N LYS A 48 2.491 6.845 9.267 1.00 10.47 N ATOM 756 CA LYS A 48 2.429 7.725 8.127 1.00 8.82 C ATOM 757 C LYS A 48 1.713 7.028 7.017 1.00 7.68 C ATOM 758 O LYS A 48 1.760 5.847 6.708 1.00 6.47 O ATOM 759 CB LYS A 48 3.808 8.053 7.549 1.00 9.74 C ATOM 760 CG LYS A 48 4.873 8.709 8.449 1.00 14.14 C ATOM 761 CD LYS A 48 4.481 10.141 8.734 1.00 16.32 C ATOM 762 CE LYS A 48 5.656 11.036 9.206 1.00 20.04 C ATOM 763 NZ LYS A 48 5.189 12.430 9.417 1.00 23.92 N ATOM 0 H LYS A 48 2.958 5.960 9.068 1.00 10.47 H new ATOM 0 HA LYS A 48 1.939 8.635 8.475 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.231 7.124 7.167 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.655 8.710 6.693 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.967 8.154 9.382 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.847 8.678 7.960 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.047 10.574 7.833 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.703 10.149 9.497 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.074 10.641 10.132 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.454 11.021 8.464 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 5.986 13.019 9.733 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 4.811 12.808 8.525 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 4.443 12.440 10.141 1.00 23.92 H new ATOM 777 N GLN A 49 0.950 7.888 6.316 1.00 8.89 N ATOM 778 CA GLN A 49 -0.011 7.508 5.318 1.00 7.18 C ATOM 779 C GLN A 49 0.657 7.729 3.957 1.00 8.23 C ATOM 780 O GLN A 49 1.115 8.815 3.592 1.00 9.70 O ATOM 781 CB GLN A 49 -1.253 8.383 5.349 1.00 11.67 C ATOM 782 CG GLN A 49 -2.139 8.000 4.167 1.00 15.82 C ATOM 783 CD GLN A 49 -3.450 8.780 4.242 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.956 9.162 5.294 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.943 9.134 3.064 1.00 20.67 N ATOM 0 H GLN A 49 1.004 8.898 6.450 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.312 6.476 5.500 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.791 8.245 6.287 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.977 9.436 5.291 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.627 8.217 3.229 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.339 6.929 4.180 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.502 8.802 2.206 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.763 9.739 3.015 1.00 20.67 H new ATOM 794 N LEU A 50 0.841 6.636 3.276 1.00 6.51 N ATOM 795 CA LEU A 50 1.637 6.555 2.066 1.00 7.41 C ATOM 796 C LEU A 50 0.964 7.203 0.875 1.00 8.27 C ATOM 797 O LEU A 50 -0.148 6.865 0.534 1.00 8.34 O ATOM 798 CB LEU A 50 1.936 5.079 1.787 1.00 7.13 C ATOM 799 CG LEU A 50 2.590 4.233 2.905 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.097 2.868 2.471 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.746 5.009 3.599 1.00 9.11 C ATOM 0 H LEU A 50 0.432 5.742 3.549 1.00 6.51 H new ATOM 0 HA LEU A 50 2.562 7.111 2.222 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.998 4.597 1.513 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.586 5.032 0.913 1.00 7.13 H new ATOM 0 HG LEU A 50 1.775 4.049 3.605 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.537 2.355 3.326 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.267 2.278 2.082 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.851 2.990 1.694 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.185 4.387 4.379 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.510 5.259 2.863 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.355 5.925 4.042 1.00 9.11 H new ATOM 813 N GLU A 51 1.632 8.199 0.292 1.00 9.43 N ATOM 814 CA GLU A 51 1.157 9.085 -0.704 1.00 11.90 C ATOM 815 C GLU A 51 1.504 8.643 -2.125 1.00 11.49 C ATOM 816 O GLU A 51 2.648 8.413 -2.484 1.00 9.88 O ATOM 817 CB GLU A 51 1.738 10.567 -0.633 1.00 16.56 C ATOM 818 CG GLU A 51 1.277 11.378 0.651 1.00 26.06 C ATOM 819 CD GLU A 51 1.878 12.783 0.728 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.049 12.874 1.127 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.129 13.771 0.576 1.00 33.44 O ATOM 0 H GLU A 51 2.599 8.401 0.545 1.00 9.43 H new ATOM 0 HA GLU A 51 0.087 9.068 -0.495 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.827 10.521 -0.650 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.428 11.111 -1.525 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.190 11.455 0.652 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.558 10.821 1.544 1.00 26.06 H new ATOM 828 N ASP A 52 0.443 8.527 -2.928 1.00 12.71 N ATOM 829 CA ASP A 52 0.413 7.990 -4.306 1.00 16.56 C ATOM 830 C ASP A 52 1.625 8.253 -5.165 1.00 15.83 C ATOM 831 O ASP A 52 2.124 7.320 -5.795 1.00 17.21 O ATOM 832 CB ASP A 52 -0.753 8.630 -5.045 1.00 21.05 C ATOM 833 CG ASP A 52 -2.097 8.236 -4.409 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.377 8.524 -3.221 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.934 7.688 -5.138 1.00 25.82 O ATOM 0 H ASP A 52 -0.483 8.823 -2.620 1.00 12.71 H new ATOM 0 HA ASP A 52 0.348 6.911 -4.167 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.645 9.715 -5.031 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.738 8.322 -6.090 1.00 21.05 H new ATOM 840 N GLY A 53 2.100 9.477 -5.273 1.00 15.00 N ATOM 841 CA GLY A 53 3.226 9.920 -6.146 1.00 11.77 C ATOM 842 C GLY A 53 4.609 9.723 -5.730 1.00 11.10 C ATOM 843 O GLY A 53 5.525 9.936 -6.545 1.00 11.25 O ATOM 0 H GLY A 53 1.706 10.249 -4.735 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.105 9.418 -7.106 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.093 10.987 -6.325 1.00 11.77 H new ATOM 847 N ARG A 54 4.777 9.188 -4.492 1.00 8.53 N ATOM 848 CA ARG A 54 6.124 8.880 -3.959 1.00 9.05 C ATOM 849 C ARG A 54 6.496 7.401 -4.127 1.00 8.96 C ATOM 850 O ARG A 54 5.558 6.656 -4.562 1.00 11.60 O ATOM 851 CB ARG A 54 6.212 9.314 -2.479 1.00 7.97 C ATOM 852 CG ARG A 54 5.564 10.649 -2.167 1.00 9.62 C ATOM 853 CD ARG A 54 6.202 11.359 -0.915 1.00 12.20 C ATOM 854 NE ARG A 54 5.339 12.544 -0.499 1.00 18.23 N ATOM 855 CZ ARG A 54 5.171 13.689 -1.204 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.956 14.103 -2.184 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.215 14.517 -0.761 1.00 23.38 N ATOM 0 H ARG A 54 4.010 8.966 -3.857 1.00 8.53 H new ATOM 0 HA ARG A 54 6.851 9.446 -4.541 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.745 8.547 -1.862 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.262 9.360 -2.190 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.654 11.303 -3.035 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.499 10.498 -1.990 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.288 10.653 -0.089 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.211 11.697 -1.152 1.00 12.20 H new ATOM 0 HE ARG A 54 4.844 12.469 0.389 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.763 13.544 -2.462 1.00 25.50 H new ATOM 0 HH12 ARG A 54 5.755 14.981 -2.662 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.666 14.268 0.061 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.037 15.396 -1.246 1.00 23.38 H new ATOM 871 N THR A 55 7.718 6.928 -3.736 1.00 9.05 N ATOM 872 CA THR A 55 8.166 5.619 -3.800 1.00 9.03 C ATOM 873 C THR A 55 8.311 5.052 -2.369 1.00 8.15 C ATOM 874 O THR A 55 8.310 5.746 -1.377 1.00 5.91 O ATOM 875 CB THR A 55 9.515 5.386 -4.479 1.00 11.15 C ATOM 876 OG1 THR A 55 10.599 5.915 -3.784 1.00 11.95 O ATOM 877 CG2 THR A 55 9.593 6.041 -5.878 1.00 11.71 C ATOM 0 H THR A 55 8.425 7.552 -3.346 1.00 9.05 H new ATOM 0 HA THR A 55 7.410 5.126 -4.411 1.00 9.03 H new ATOM 0 HB THR A 55 9.576 4.299 -4.523 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.559 6.894 -3.812 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.571 5.846 -6.317 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.817 5.623 -6.519 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.445 7.117 -5.785 1.00 11.71 H new ATOM 885 N LEU A 56 8.457 3.677 -2.336 1.00 6.91 N ATOM 886 CA LEU A 56 8.752 2.990 -1.136 1.00 8.29 C ATOM 887 C LEU A 56 10.144 3.471 -0.508 1.00 8.05 C ATOM 888 O LEU A 56 10.151 3.786 0.734 1.00 10.17 O ATOM 889 CB LEU A 56 8.831 1.432 -1.352 1.00 6.60 C ATOM 890 CG LEU A 56 7.542 0.757 -1.900 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.815 -0.777 -1.952 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.364 0.965 -0.933 1.00 8.64 C ATOM 0 H LEU A 56 8.365 3.075 -3.154 1.00 6.91 H new ATOM 0 HA LEU A 56 7.935 3.223 -0.454 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.649 1.221 -2.040 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.086 0.965 -0.401 1.00 6.60 H new ATOM 0 HG LEU A 56 7.297 1.183 -2.873 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.932 -1.291 -2.332 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.661 -0.974 -2.610 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.043 -1.140 -0.950 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.473 0.484 -1.337 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.606 0.526 0.035 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.177 2.032 -0.811 1.00 8.64 H new ATOM 904 N SER A 57 11.204 3.773 -1.280 1.00 8.92 N ATOM 905 CA SER A 57 12.514 4.245 -0.812 1.00 9.00 C ATOM 906 C SER A 57 12.435 5.565 -0.082 1.00 9.44 C ATOM 907 O SER A 57 13.331 5.982 0.632 1.00 10.91 O ATOM 908 CB SER A 57 13.560 4.232 -2.018 1.00 10.32 C ATOM 909 OG SER A 57 13.302 5.387 -2.890 1.00 13.59 O ATOM 0 H SER A 57 11.165 3.689 -2.296 1.00 8.92 H new ATOM 0 HA SER A 57 12.883 3.550 -0.058 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.579 4.272 -1.633 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.469 3.305 -2.585 1.00 10.32 H new ATOM 0 HG SER A 57 12.344 5.437 -3.091 1.00 13.59 H new ATOM 915 N ASP A 58 11.321 6.283 -0.223 1.00 9.11 N ATOM 916 CA ASP A 58 11.138 7.585 0.364 1.00 7.91 C ATOM 917 C ASP A 58 10.414 7.526 1.694 1.00 9.12 C ATOM 918 O ASP A 58 10.188 8.559 2.307 1.00 8.61 O ATOM 919 CB ASP A 58 10.259 8.442 -0.623 1.00 8.41 C ATOM 920 CG ASP A 58 10.882 8.618 -2.018 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.969 9.147 -2.203 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.101 8.370 -2.965 1.00 11.70 O ATOM 0 H ASP A 58 10.515 5.960 -0.759 1.00 9.11 H new ATOM 0 HA ASP A 58 12.124 8.018 0.534 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.283 7.969 -0.729 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.091 9.425 -0.184 1.00 8.41 H new ATOM 927 N TYR A 59 10.014 6.309 2.129 1.00 7.97 N ATOM 928 CA TYR A 59 9.381 6.049 3.400 1.00 8.45 C ATOM 929 C TYR A 59 10.220 5.104 4.225 1.00 10.98 C ATOM 930 O TYR A 59 9.992 4.869 5.395 1.00 12.95 O ATOM 931 CB TYR A 59 7.964 5.459 3.137 1.00 7.94 C ATOM 932 CG TYR A 59 6.902 6.441 2.760 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.365 7.168 3.748 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.384 6.551 1.508 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.291 8.142 3.526 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.411 7.498 1.186 1.00 6.52 C ATOM 937 CZ TYR A 59 4.832 8.254 2.222 1.00 6.76 C ATOM 938 OH TYR A 59 3.844 9.231 1.841 1.00 7.63 O ATOM 0 H TYR A 59 10.137 5.465 1.569 1.00 7.97 H new ATOM 0 HA TYR A 59 9.286 6.976 3.965 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.043 4.718 2.342 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.640 4.931 4.034 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.739 7.031 4.752 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.737 5.883 0.737 1.00 6.98 H new ATOM 0 HE1 TYR A 59 4.882 8.736 4.330 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.108 7.648 0.160 1.00 6.52 H new ATOM 0 HH TYR A 59 4.043 9.564 0.941 1.00 7.63 H new ATOM 948 N ASN A 60 11.307 4.646 3.576 1.00 12.38 N ATOM 949 CA ASN A 60 12.290 3.656 4.009 1.00 13.94 C ATOM 950 C ASN A 60 11.732 2.293 4.358 1.00 14.16 C ATOM 951 O ASN A 60 12.201 1.623 5.311 1.00 14.26 O ATOM 952 CB ASN A 60 13.152 4.047 5.195 1.00 19.23 C ATOM 953 CG ASN A 60 13.738 5.419 4.964 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.255 5.759 3.875 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.441 6.381 5.927 1.00 24.09 N ATOM 0 H ASN A 60 11.533 4.999 2.646 1.00 12.38 H new ATOM 0 HA ASN A 60 12.891 3.612 3.101 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.556 4.044 6.108 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.950 3.318 5.333 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.645 7.364 5.746 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.020 6.102 6.813 1.00 24.09 H new ATOM 962 N ILE A 61 10.777 1.883 3.514 1.00 11.08 N ATOM 963 CA ILE A 61 10.191 0.553 3.563 1.00 11.78 C ATOM 964 C ILE A 61 11.125 -0.469 2.989 1.00 13.74 C ATOM 965 O ILE A 61 11.808 -0.282 1.925 1.00 14.60 O ATOM 966 CB ILE A 61 8.880 0.581 2.794 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.786 1.497 3.484 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.291 -0.795 2.520 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.667 1.878 2.492 1.00 11.42 C ATOM 0 H ILE A 61 10.392 2.474 2.777 1.00 11.08 H new ATOM 0 HA ILE A 61 10.007 0.271 4.600 1.00 11.78 H new ATOM 0 HB ILE A 61 9.152 1.017 1.832 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.356 0.973 4.337 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.257 2.401 3.870 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.357 -0.688 1.968 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.996 -1.382 1.931 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.097 -1.303 3.465 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.932 2.506 2.996 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.096 2.424 1.652 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.181 0.973 2.127 1.00 11.42 H new ATOM 981 N GLN A 62 11.348 -1.621 3.699 1.00 13.97 N ATOM 982 CA GLN A 62 12.208 -2.697 3.340 1.00 15.52 C ATOM 983 C GLN A 62 11.501 -3.944 2.812 1.00 13.94 C ATOM 984 O GLN A 62 10.271 -4.097 2.916 1.00 12.15 O ATOM 985 CB GLN A 62 13.192 -3.055 4.485 1.00 19.53 C ATOM 986 CG GLN A 62 13.914 -1.817 5.113 1.00 26.38 C ATOM 987 CD GLN A 62 14.732 -1.093 4.018 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.496 -1.784 3.399 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.646 0.216 3.835 1.00 32.71 N ATOM 0 H GLN A 62 10.880 -1.791 4.589 1.00 13.97 H new ATOM 0 HA GLN A 62 12.777 -2.314 2.493 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.646 -3.581 5.269 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.943 -3.745 4.102 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.182 -1.136 5.546 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.571 -2.136 5.922 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.983 0.765 4.382 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.243 0.675 3.147 1.00 32.71 H new ATOM 998 N LYS A 63 12.252 -4.977 2.398 1.00 11.73 N ATOM 999 CA LYS A 63 11.771 -6.264 2.122 1.00 11.97 C ATOM 1000 C LYS A 63 11.224 -7.039 3.280 1.00 10.41 C ATOM 1001 O LYS A 63 11.729 -7.003 4.410 1.00 9.59 O ATOM 1002 CB LYS A 63 12.936 -7.110 1.416 1.00 13.73 C ATOM 1003 CG LYS A 63 14.047 -7.394 2.410 1.00 16.98 C ATOM 1004 CD LYS A 63 15.349 -8.086 1.740 1.00 20.19 C ATOM 1005 CE LYS A 63 15.061 -9.441 1.070 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.230 -9.959 0.372 1.00 25.97 N ATOM 0 H LYS A 63 13.258 -4.892 2.251 1.00 11.73 H new ATOM 0 HA LYS A 63 10.909 -6.109 1.473 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.534 -8.047 1.030 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.332 -6.558 0.563 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.346 -6.460 2.886 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.663 -8.044 3.196 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.768 -7.407 0.998 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.109 -8.226 2.508 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.741 -10.159 1.825 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.237 -9.330 0.366 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.996 -10.873 -0.066 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.521 -9.286 -0.365 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.009 -10.089 1.049 1.00 25.97 H new ATOM 1020 N GLU A 64 10.092 -7.736 3.061 1.00 10.04 N ATOM 1021 CA GLU A 64 9.392 -8.535 4.015 1.00 10.94 C ATOM 1022 C GLU A 64 8.866 -7.702 5.146 1.00 9.74 C ATOM 1023 O GLU A 64 8.466 -8.237 6.192 1.00 9.42 O ATOM 1024 CB GLU A 64 10.403 -9.696 4.540 1.00 18.31 C ATOM 1025 CG GLU A 64 10.864 -10.671 3.477 1.00 24.16 C ATOM 1026 CD GLU A 64 11.587 -11.881 4.053 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.509 -11.705 4.919 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.339 -13.035 3.596 1.00 31.72 O ATOM 0 H GLU A 64 9.636 -7.739 2.149 1.00 10.04 H new ATOM 0 HA GLU A 64 8.521 -8.994 3.547 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.279 -9.221 4.981 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.909 -10.255 5.335 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.001 -11.009 2.903 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.527 -10.156 2.782 1.00 24.16 H new ATOM 1035 N SER A 65 8.774 -6.429 4.924 1.00 6.85 N ATOM 1036 CA SER A 65 8.215 -5.466 5.792 1.00 6.90 C ATOM 1037 C SER A 65 6.669 -5.492 5.649 1.00 4.72 C ATOM 1038 O SER A 65 6.048 -5.856 4.590 1.00 3.91 O ATOM 1039 CB SER A 65 8.804 -4.013 5.670 1.00 7.28 C ATOM 1040 OG SER A 65 8.459 -3.250 6.831 1.00 10.56 O ATOM 0 H SER A 65 9.118 -6.013 4.059 1.00 6.85 H new ATOM 0 HA SER A 65 8.505 -5.756 6.802 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.888 -4.058 5.562 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.415 -3.527 4.775 1.00 7.28 H new ATOM 0 HG SER A 65 8.151 -2.361 6.558 1.00 10.56 H new ATOM 1046 N THR A 66 5.971 -4.964 6.662 1.00 4.48 N ATOM 1047 CA THR A 66 4.538 -5.031 6.782 1.00 3.80 C ATOM 1048 C THR A 66 3.928 -3.694 6.741 1.00 4.60 C ATOM 1049 O THR A 66 4.147 -2.897 7.630 1.00 5.33 O ATOM 1050 CB THR A 66 4.206 -5.746 8.102 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.822 -7.053 8.166 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.697 -5.948 8.293 1.00 3.40 C ATOM 0 H THR A 66 6.415 -4.468 7.435 1.00 4.48 H new ATOM 0 HA THR A 66 4.126 -5.585 5.938 1.00 3.80 H new ATOM 0 HB THR A 66 4.595 -5.097 8.887 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.593 -7.481 9.017 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.515 -6.457 9.240 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.198 -4.979 8.300 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.304 -6.552 7.475 1.00 3.40 H new ATOM 1060 N LEU A 67 3.082 -3.465 5.649 1.00 4.17 N ATOM 1061 CA LEU A 67 2.268 -2.281 5.514 1.00 3.85 C ATOM 1062 C LEU A 67 0.862 -2.637 5.979 1.00 3.80 C ATOM 1063 O LEU A 67 0.475 -3.776 6.085 1.00 5.54 O ATOM 1064 CB LEU A 67 2.240 -1.897 4.002 1.00 7.18 C ATOM 1065 CG LEU A 67 3.659 -1.736 3.285 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.556 -1.123 1.845 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.601 -0.894 4.051 1.00 11.66 C ATOM 0 H LEU A 67 2.983 -4.120 4.873 1.00 4.17 H new ATOM 0 HA LEU A 67 2.656 -1.449 6.101 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.671 -2.657 3.467 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.696 -0.958 3.898 1.00 7.18 H new ATOM 0 HG LEU A 67 4.035 -2.758 3.227 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.553 -1.040 1.413 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.941 -1.769 1.218 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.102 -0.134 1.902 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.546 -0.823 3.513 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.179 0.103 4.176 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.774 -1.340 5.030 1.00 11.66 H new ATOM 1079 N HIS A 68 0.090 -1.640 6.369 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.277 -1.780 6.864 1.00 4.17 C ATOM 1081 C HIS A 68 -2.216 -1.082 5.959 1.00 5.32 C ATOM 1082 O HIS A 68 -1.918 0.119 5.676 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.400 -1.221 8.338 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.990 -2.254 9.339 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.349 -2.661 9.489 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.685 -3.090 10.124 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.373 -3.686 10.386 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.869 -3.989 10.755 1.00 16.30 N ATOM 0 H HIS A 68 0.406 -0.670 6.351 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.534 -2.839 6.885 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.775 -0.335 8.448 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.428 -0.912 8.529 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.758 -3.058 10.244 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.265 -4.178 10.744 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.155 -4.741 11.382 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.283 -1.679 5.484 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.362 -1.147 4.640 1.00 3.97 C ATOM 1098 C LEU A 69 -5.565 -0.718 5.537 1.00 5.07 C ATOM 1099 O LEU A 69 -6.162 -1.535 6.229 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.679 -2.191 3.550 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.998 -2.074 2.769 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.915 -1.023 1.645 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.472 -3.405 2.173 1.00 9.96 C ATOM 0 H LEU A 69 -3.448 -2.663 5.696 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.074 -0.237 4.113 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.864 -2.169 2.826 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.661 -3.174 4.020 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.731 -1.755 3.511 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.869 -0.975 1.121 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.688 -0.048 2.075 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.129 -1.302 0.943 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.408 -3.250 1.636 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.717 -3.785 1.485 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.629 -4.127 2.974 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.990 0.559 5.367 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.175 1.056 5.913 1.00 6.26 C ATOM 1117 C VAL A 70 -7.992 1.602 4.726 1.00 9.22 C ATOM 1118 O VAL A 70 -7.476 1.811 3.606 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.874 2.118 6.960 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.018 1.580 8.128 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.266 3.420 6.331 1.00 8.54 C ATOM 0 H VAL A 70 -5.470 1.250 4.825 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.745 0.287 6.435 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.836 2.398 7.391 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.835 2.381 8.844 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.548 0.766 8.622 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.067 1.213 7.743 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.069 4.147 7.119 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.334 3.177 5.820 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.972 3.842 5.616 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.285 1.816 4.875 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.251 1.988 3.788 1.00 16.06 C ATOM 1133 C LEU A 71 -10.974 3.298 4.021 1.00 18.09 C ATOM 1134 O LEU A 71 -11.057 3.828 5.157 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.286 0.828 3.746 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.757 -0.504 3.316 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.910 -1.525 3.182 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.017 -0.407 1.983 1.00 19.57 C ATOM 0 H LEU A 71 -9.718 1.879 5.796 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.721 1.986 2.835 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.723 0.721 4.739 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.094 1.112 3.071 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.056 -0.838 4.081 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.508 -2.489 2.869 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.411 -1.636 4.144 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.625 -1.171 2.439 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.646 -1.392 1.700 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.698 -0.042 1.214 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.178 0.282 2.082 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.541 3.879 2.974 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.115 5.199 2.902 1.00 25.83 C ATOM 1152 C ARG A 72 -13.356 5.094 1.902 1.00 27.74 C ATOM 1153 O ARG A 72 -13.441 4.226 1.001 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.079 6.285 2.350 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.628 7.691 2.247 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.698 8.615 1.512 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.108 9.979 2.012 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.489 11.154 1.650 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.469 11.245 0.787 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.942 12.303 2.197 1.00 35.02 N ATOM 0 H ARG A 72 -11.613 3.391 2.081 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.406 5.527 3.900 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.206 6.298 3.002 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.736 5.971 1.364 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.590 7.666 1.736 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.809 8.082 3.248 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.654 8.400 1.738 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.815 8.529 0.432 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.894 10.034 2.660 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.097 10.404 0.346 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.064 12.156 0.570 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.720 12.282 2.856 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.506 13.192 1.951 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.453 5.916 2.072 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.708 5.774 1.339 1.00 30.76 C ATOM 1176 C LEU A 73 -16.244 7.114 0.949 1.00 32.18 C ATOM 1177 O LEU A 73 -16.027 8.109 1.594 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.765 4.992 2.121 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.473 3.495 2.265 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.482 2.702 3.130 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.540 2.868 0.876 1.00 29.11 C ATOM 0 H LEU A 73 -14.461 6.692 2.734 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.481 5.198 0.442 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.859 5.428 3.116 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.729 5.115 1.627 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.501 3.436 2.754 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.184 1.654 3.168 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.496 3.112 4.140 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.477 2.781 2.692 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.336 1.800 0.949 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.534 3.019 0.456 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.798 3.336 0.229 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.033 7.075 -0.116 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.699 8.105 -0.849 1.00 35.33 C ATOM 1195 C ARG A 74 -17.959 9.393 -0.013 1.00 36.22 C ATOM 1196 O ARG A 74 -18.833 9.388 0.869 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.014 7.657 -1.563 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.780 6.610 -2.756 1.00 38.62 C ATOM 1199 CD ARG A 74 -20.071 5.796 -3.136 1.00 39.75 C ATOM 1200 NE ARG A 74 -20.468 4.870 -2.012 1.00 41.13 N ATOM 1201 CZ ARG A 74 -19.849 3.708 -1.700 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -18.850 3.211 -2.370 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -20.191 3.018 -0.638 1.00 41.93 N ATOM 0 H ARG A 74 -17.241 6.169 -0.537 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.981 8.344 -1.633 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.682 7.211 -0.826 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.519 8.538 -1.959 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.426 7.147 -3.636 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.992 5.914 -2.469 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -20.889 6.483 -3.354 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -19.889 5.219 -4.042 1.00 39.75 H new ATOM 0 HE ARG A 74 -21.268 5.142 -1.441 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -18.488 3.704 -3.186 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -18.429 2.329 -2.079 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -20.937 3.355 -0.029 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -19.711 2.144 -0.421 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.284 10.560 -0.355 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.435 11.904 0.274 1.00 36.07 C ATOM 1219 C GLY A 75 -16.749 12.164 1.530 1.00 36.16 C ATOM 1220 O GLY A 75 -16.597 13.343 1.871 1.00 36.26 O ATOM 0 H GLY A 75 -16.597 10.570 -1.109 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.098 12.648 -0.448 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.499 12.077 0.436 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.353 11.149 2.359 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.637 11.341 3.631 1.00 36.19 C ATOM 1226 C GLY A 76 -14.163 11.280 3.505 1.00 36.20 C ATOM 1227 O GLY A 76 -13.417 12.325 3.500 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.605 10.158 3.548 1.00 0.00 O ATOM 0 H GLY A 76 -16.532 10.168 2.146 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.916 12.307 4.052 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.963 10.579 4.339 1.00 36.19 H new TER 1232 GLY A 76