USER MOD reduce.3.24.130724 H: found=0, std=0, add=627, rem=0, adj=18 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 22 GLN : amide:sc= 0.252 K(o=0.6,f=-1) USER MOD Set 1.2: A 92 GLN : amide:sc= 0.345 K(o=0.6,f=-1.1) USER MOD Set 2.1: A 17 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 20 GLN : amide:sc= -2.73! C(o=-2.7!,f=-3!) USER MOD Single : A 7 THR OG1 : rot -23:sc= 0.21 USER MOD Single : A 14 ASN : amide:sc= -0.137 K(o=-0.14,f=-1.3!) USER MOD Single : A 19 GLN : amide:sc=-0.00727 X(o=-0.0073,f=0) USER MOD Single : A 21 GLN : amide:sc= -2.2! C(o=-2.2!,f=-4!) USER MOD Single : A 23 GLN : amide:sc= -1.67! C(o=-1.7!,f=-4.1!) USER MOD Single : A 24 THR OG1 : rot 150:sc= 0 USER MOD Single : A 27 THR OG1 : rot 83:sc= 0.605 USER MOD Single : A 33 THR OG1 : rot 68:sc= -0.0244 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= -0.27 USER MOD Single : A 49 THR OG1 : rot 171:sc= -2.59! USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.0949 USER MOD Single : A 66 ASN : amide:sc= -0.169 K(o=-0.17,f=-5!) USER MOD Single : A 67 THR OG1 : rot 73:sc= 0.465 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc=-0.00274 X(o=-0.0027,f=0) USER MOD Single : A 71 ASN : amide:sc= -1.88! C(o=-1.9!,f=-3.3!) USER MOD Single : A 72 THR OG1 : rot -78:sc= -0.164 USER MOD Single : A 84 HIS : no HD1:sc= -0.0322 X(o=-0.032,f=-0.045) USER MOD Single : A 86 THR OG1 : rot -170:sc= 0.451 USER MOD Single : A 88 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 91 THR OG1 : rot 88:sc= 0.735 USER MOD Single : A 93 HIS : no HD1:sc= -0.314 X(o=-0.31,f=0) USER MOD Single : A 95 HIS : no HE2:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ALA A 5 9.687 -4.911 -8.620 1.00 0.62 N ATOM 42 CA ALA A 5 9.380 -3.524 -8.341 1.00 0.56 C ATOM 43 C ALA A 5 9.707 -3.196 -6.896 1.00 0.49 C ATOM 44 O ALA A 5 9.429 -2.103 -6.421 1.00 0.45 O ATOM 45 CB ALA A 5 7.931 -3.213 -8.658 1.00 0.59 C ATOM 0 HA ALA A 5 9.998 -2.897 -8.984 1.00 0.56 H new ATOM 0 HB1 ALA A 5 7.728 -2.165 -8.439 1.00 0.59 H new ATOM 0 HB2 ALA A 5 7.740 -3.407 -9.713 1.00 0.59 H new ATOM 0 HB3 ALA A 5 7.282 -3.843 -8.050 1.00 0.59 H new ATOM 51 N ALA A 6 10.335 -4.144 -6.209 1.00 0.50 N ATOM 52 CA ALA A 6 10.788 -3.926 -4.845 1.00 0.46 C ATOM 53 C ALA A 6 12.128 -3.231 -4.871 1.00 0.48 C ATOM 54 O ALA A 6 12.512 -2.541 -3.928 1.00 0.56 O ATOM 55 CB ALA A 6 10.892 -5.244 -4.102 1.00 0.51 C ATOM 0 H ALA A 6 10.541 -5.072 -6.578 1.00 0.50 H new ATOM 0 HA ALA A 6 10.065 -3.299 -4.323 1.00 0.46 H new ATOM 0 HB1 ALA A 6 11.232 -5.061 -3.083 1.00 0.51 H new ATOM 0 HB2 ALA A 6 9.915 -5.726 -4.077 1.00 0.51 H new ATOM 0 HB3 ALA A 6 11.604 -5.894 -4.611 1.00 0.51 H new ATOM 61 N THR A 7 12.821 -3.400 -5.980 1.00 0.52 N ATOM 62 CA THR A 7 14.082 -2.732 -6.186 1.00 0.52 C ATOM 63 C THR A 7 13.832 -1.422 -6.921 1.00 0.50 C ATOM 64 O THR A 7 14.718 -0.578 -7.043 1.00 0.51 O ATOM 65 CB THR A 7 15.090 -3.628 -6.942 1.00 0.61 C ATOM 66 OG1 THR A 7 16.329 -2.937 -7.162 1.00 0.64 O ATOM 67 CG2 THR A 7 14.525 -4.103 -8.269 1.00 0.69 C ATOM 0 H THR A 7 12.527 -3.998 -6.753 1.00 0.52 H new ATOM 0 HA THR A 7 14.534 -2.519 -5.217 1.00 0.52 H new ATOM 0 HB THR A 7 15.278 -4.500 -6.315 1.00 0.61 H new ATOM 0 HG1 THR A 7 16.172 -1.970 -7.141 1.00 0.64 H new ATOM 0 HG21 THR A 7 15.260 -4.730 -8.774 1.00 0.69 H new ATOM 0 HG22 THR A 7 13.617 -4.679 -8.092 1.00 0.69 H new ATOM 0 HG23 THR A 7 14.293 -3.241 -8.895 1.00 0.69 H new ATOM 75 N ASP A 8 12.586 -1.234 -7.370 1.00 0.49 N ATOM 76 CA ASP A 8 12.162 0.027 -7.956 1.00 0.48 C ATOM 77 C ASP A 8 11.510 0.866 -6.894 1.00 0.40 C ATOM 78 O ASP A 8 11.605 2.086 -6.892 1.00 0.40 O ATOM 79 CB ASP A 8 11.130 -0.181 -9.049 1.00 0.54 C ATOM 80 CG ASP A 8 11.671 0.072 -10.441 1.00 0.64 C ATOM 81 OD1 ASP A 8 12.268 -0.858 -11.027 1.00 0.75 O ATOM 82 OD2 ASP A 8 11.508 1.199 -10.955 1.00 0.73 O ATOM 0 H ASP A 8 11.857 -1.946 -7.335 1.00 0.49 H new ATOM 0 HA ASP A 8 13.046 0.507 -8.375 1.00 0.48 H new ATOM 0 HB2 ASP A 8 10.753 -1.202 -8.993 1.00 0.54 H new ATOM 0 HB3 ASP A 8 10.283 0.481 -8.870 1.00 0.54 H new ATOM 87 N LEU A 9 10.826 0.194 -5.994 1.00 0.36 N ATOM 88 CA LEU A 9 10.151 0.874 -4.921 1.00 0.30 C ATOM 89 C LEU A 9 11.173 1.469 -4.001 1.00 0.28 C ATOM 90 O LEU A 9 11.177 2.666 -3.727 1.00 0.26 O ATOM 91 CB LEU A 9 9.289 -0.072 -4.115 1.00 0.29 C ATOM 92 CG LEU A 9 8.797 0.542 -2.817 1.00 0.25 C ATOM 93 CD1 LEU A 9 7.798 1.652 -3.101 1.00 0.24 C ATOM 94 CD2 LEU A 9 8.223 -0.526 -1.924 1.00 0.26 C ATOM 0 H LEU A 9 10.725 -0.821 -5.987 1.00 0.36 H new ATOM 0 HA LEU A 9 9.514 1.642 -5.360 1.00 0.30 H new ATOM 0 HB2 LEU A 9 8.432 -0.376 -4.716 1.00 0.29 H new ATOM 0 HB3 LEU A 9 9.858 -0.974 -3.892 1.00 0.29 H new ATOM 0 HG LEU A 9 9.637 0.993 -2.289 1.00 0.25 H new ATOM 0 HD11 LEU A 9 7.455 2.082 -2.160 1.00 0.24 H new ATOM 0 HD12 LEU A 9 8.276 2.427 -3.701 1.00 0.24 H new ATOM 0 HD13 LEU A 9 6.946 1.244 -3.646 1.00 0.24 H new ATOM 0 HD21 LEU A 9 7.873 -0.075 -0.996 1.00 0.26 H new ATOM 0 HD22 LEU A 9 7.388 -1.012 -2.429 1.00 0.26 H new ATOM 0 HD23 LEU A 9 8.992 -1.265 -1.701 1.00 0.26 H new ATOM 106 N ALA A 10 12.044 0.593 -3.536 1.00 0.31 N ATOM 107 CA ALA A 10 13.192 0.992 -2.737 1.00 0.32 C ATOM 108 C ALA A 10 14.027 2.042 -3.459 1.00 0.35 C ATOM 109 O ALA A 10 14.856 2.683 -2.846 1.00 0.39 O ATOM 110 CB ALA A 10 14.053 -0.215 -2.401 1.00 0.42 C ATOM 0 H ALA A 10 11.978 -0.412 -3.700 1.00 0.31 H new ATOM 0 HA ALA A 10 12.817 1.429 -1.812 1.00 0.32 H new ATOM 0 HB1 ALA A 10 14.907 0.103 -1.803 1.00 0.42 H new ATOM 0 HB2 ALA A 10 13.463 -0.937 -1.836 1.00 0.42 H new ATOM 0 HB3 ALA A 10 14.407 -0.677 -3.322 1.00 0.42 H new ATOM 116 N ALA A 11 13.768 2.247 -4.746 1.00 0.36 N ATOM 117 CA ALA A 11 14.476 3.252 -5.511 1.00 0.41 C ATOM 118 C ALA A 11 13.914 4.628 -5.190 1.00 0.39 C ATOM 119 O ALA A 11 14.663 5.594 -5.044 1.00 0.44 O ATOM 120 CB ALA A 11 14.365 2.958 -6.991 1.00 0.51 C ATOM 0 H ALA A 11 13.070 1.726 -5.277 1.00 0.36 H new ATOM 0 HA ALA A 11 15.532 3.233 -5.241 1.00 0.41 H new ATOM 0 HB1 ALA A 11 14.902 3.721 -7.555 1.00 0.51 H new ATOM 0 HB2 ALA A 11 14.798 1.980 -7.201 1.00 0.51 H new ATOM 0 HB3 ALA A 11 13.315 2.961 -7.285 1.00 0.51 H new ATOM 126 N ARG A 12 12.588 4.716 -5.065 1.00 0.36 N ATOM 127 CA ARG A 12 11.935 5.948 -4.638 1.00 0.41 C ATOM 128 C ARG A 12 12.295 6.265 -3.197 1.00 0.34 C ATOM 129 O ARG A 12 12.307 7.419 -2.776 1.00 0.38 O ATOM 130 CB ARG A 12 10.417 5.792 -4.720 1.00 0.54 C ATOM 131 CG ARG A 12 9.825 5.889 -6.103 1.00 0.68 C ATOM 132 CD ARG A 12 10.074 4.626 -6.887 1.00 0.64 C ATOM 133 NE ARG A 12 9.213 4.535 -8.069 1.00 1.29 N ATOM 134 CZ ARG A 12 9.511 3.843 -9.173 1.00 1.49 C ATOM 135 NH1 ARG A 12 10.652 3.169 -9.256 1.00 1.30 N ATOM 136 NH2 ARG A 12 8.664 3.828 -10.196 1.00 2.35 N ATOM 0 H ARG A 12 11.947 3.945 -5.255 1.00 0.36 H new ATOM 0 HA ARG A 12 12.271 6.751 -5.294 1.00 0.41 H new ATOM 0 HB2 ARG A 12 10.146 4.825 -4.295 1.00 0.54 H new ATOM 0 HB3 ARG A 12 9.957 6.556 -4.093 1.00 0.54 H new ATOM 0 HG2 ARG A 12 8.753 6.071 -6.031 1.00 0.68 H new ATOM 0 HG3 ARG A 12 10.259 6.739 -6.629 1.00 0.68 H new ATOM 0 HD2 ARG A 12 11.119 4.591 -7.196 1.00 0.64 H new ATOM 0 HD3 ARG A 12 9.902 3.761 -6.246 1.00 0.64 H new ATOM 0 HE ARG A 12 8.324 5.035 -8.048 1.00 1.29 H new ATOM 0 HH11 ARG A 12 11.307 3.177 -8.474 1.00 1.30 H new ATOM 0 HH12 ARG A 12 10.873 2.643 -10.101 1.00 1.30 H new ATOM 0 HH21 ARG A 12 7.786 4.345 -10.139 1.00 2.35 H new ATOM 0 HH22 ARG A 12 8.891 3.300 -11.039 1.00 2.35 H new ATOM 150 N LEU A 13 12.568 5.209 -2.455 1.00 0.29 N ATOM 151 CA LEU A 13 12.809 5.297 -1.022 1.00 0.28 C ATOM 152 C LEU A 13 14.264 5.612 -0.753 1.00 0.31 C ATOM 153 O LEU A 13 14.598 6.447 0.083 1.00 0.33 O ATOM 154 CB LEU A 13 12.422 3.975 -0.356 1.00 0.27 C ATOM 155 CG LEU A 13 10.919 3.744 -0.089 1.00 0.27 C ATOM 156 CD1 LEU A 13 10.068 4.167 -1.263 1.00 0.74 C ATOM 157 CD2 LEU A 13 10.661 2.286 0.250 1.00 0.70 C ATOM 0 H LEU A 13 12.630 4.261 -2.827 1.00 0.29 H new ATOM 0 HA LEU A 13 12.200 6.100 -0.606 1.00 0.28 H new ATOM 0 HB2 LEU A 13 12.785 3.160 -0.982 1.00 0.27 H new ATOM 0 HB3 LEU A 13 12.951 3.906 0.595 1.00 0.27 H new ATOM 0 HG LEU A 13 10.638 4.365 0.762 1.00 0.27 H new ATOM 0 HD11 LEU A 13 9.017 3.988 -1.034 1.00 0.74 H new ATOM 0 HD12 LEU A 13 10.221 5.228 -1.459 1.00 0.74 H new ATOM 0 HD13 LEU A 13 10.351 3.591 -2.144 1.00 0.74 H new ATOM 0 HD21 LEU A 13 9.597 2.138 0.436 1.00 0.70 H new ATOM 0 HD22 LEU A 13 10.974 1.658 -0.584 1.00 0.70 H new ATOM 0 HD23 LEU A 13 11.226 2.014 1.142 1.00 0.70 H new ATOM 169 N ASN A 14 15.117 4.910 -1.454 1.00 0.35 N ATOM 170 CA ASN A 14 16.556 5.133 -1.411 1.00 0.41 C ATOM 171 C ASN A 14 16.900 6.585 -1.690 1.00 0.43 C ATOM 172 O ASN A 14 16.508 7.145 -2.713 1.00 0.84 O ATOM 173 CB ASN A 14 17.226 4.227 -2.438 1.00 0.52 C ATOM 174 CG ASN A 14 17.729 2.927 -1.838 1.00 0.81 C ATOM 175 OD1 ASN A 14 18.147 2.881 -0.681 1.00 1.39 O ATOM 176 ND2 ASN A 14 17.672 1.855 -2.615 1.00 0.65 N ATOM 0 H ASN A 14 14.837 4.156 -2.081 1.00 0.35 H new ATOM 0 HA ASN A 14 16.919 4.897 -0.411 1.00 0.41 H new ATOM 0 HB2 ASN A 14 16.517 4.003 -3.235 1.00 0.52 H new ATOM 0 HB3 ASN A 14 18.061 4.758 -2.894 1.00 0.52 H new ATOM 0 HD21 ASN A 14 17.981 0.950 -2.259 1.00 0.65 H new ATOM 0 HD22 ASN A 14 17.319 1.935 -3.569 1.00 0.65 H new ATOM 183 N GLY A 15 17.632 7.185 -0.766 1.00 0.48 N ATOM 184 CA GLY A 15 17.979 8.583 -0.884 1.00 0.49 C ATOM 185 C GLY A 15 17.080 9.455 -0.042 1.00 0.46 C ATOM 186 O GLY A 15 17.370 10.630 0.189 1.00 0.56 O ATOM 0 H GLY A 15 17.994 6.724 0.069 1.00 0.48 H new ATOM 0 HA2 GLY A 15 19.015 8.728 -0.579 1.00 0.49 H new ATOM 0 HA3 GLY A 15 17.908 8.889 -1.928 1.00 0.49 H new ATOM 190 N LEU A 16 15.983 8.878 0.418 1.00 0.38 N ATOM 191 CA LEU A 16 15.007 9.614 1.194 1.00 0.35 C ATOM 192 C LEU A 16 15.086 9.265 2.668 1.00 0.35 C ATOM 193 O LEU A 16 15.675 8.258 3.060 1.00 0.37 O ATOM 194 CB LEU A 16 13.590 9.338 0.675 1.00 0.32 C ATOM 195 CG LEU A 16 13.159 10.170 -0.525 1.00 0.35 C ATOM 196 CD1 LEU A 16 13.275 11.633 -0.176 1.00 0.94 C ATOM 197 CD2 LEU A 16 13.992 9.842 -1.755 1.00 0.82 C ATOM 0 H LEU A 16 15.748 7.897 0.265 1.00 0.38 H new ATOM 0 HA LEU A 16 15.235 10.674 1.081 1.00 0.35 H new ATOM 0 HB2 LEU A 16 13.518 8.283 0.409 1.00 0.32 H new ATOM 0 HB3 LEU A 16 12.884 9.511 1.487 1.00 0.32 H new ATOM 0 HG LEU A 16 12.123 9.933 -0.766 1.00 0.35 H new ATOM 0 HD11 LEU A 16 12.968 12.236 -1.030 1.00 0.94 H new ATOM 0 HD12 LEU A 16 12.632 11.856 0.675 1.00 0.94 H new ATOM 0 HD13 LEU A 16 14.309 11.865 0.079 1.00 0.94 H new ATOM 0 HD21 LEU A 16 13.659 10.453 -2.594 1.00 0.82 H new ATOM 0 HD22 LEU A 16 15.042 10.050 -1.549 1.00 0.82 H new ATOM 0 HD23 LEU A 16 13.873 8.788 -2.005 1.00 0.82 H new ATOM 209 N SER A 17 14.486 10.122 3.471 1.00 0.35 N ATOM 210 CA SER A 17 14.360 9.900 4.894 1.00 0.37 C ATOM 211 C SER A 17 13.185 8.969 5.155 1.00 0.33 C ATOM 212 O SER A 17 12.300 8.854 4.310 1.00 0.31 O ATOM 213 CB SER A 17 14.161 11.242 5.587 1.00 0.39 C ATOM 214 OG SER A 17 15.271 12.095 5.362 1.00 1.08 O ATOM 0 H SER A 17 14.070 10.997 3.150 1.00 0.35 H new ATOM 0 HA SER A 17 15.262 9.433 5.290 1.00 0.37 H new ATOM 0 HB2 SER A 17 13.252 11.716 5.217 1.00 0.39 H new ATOM 0 HB3 SER A 17 14.027 11.087 6.658 1.00 0.39 H new ATOM 0 HG SER A 17 15.122 12.952 5.814 1.00 1.08 H new ATOM 220 N PRO A 18 13.162 8.292 6.314 1.00 0.36 N ATOM 221 CA PRO A 18 12.146 7.275 6.630 1.00 0.35 C ATOM 222 C PRO A 18 10.719 7.730 6.320 1.00 0.31 C ATOM 223 O PRO A 18 9.968 7.020 5.643 1.00 0.29 O ATOM 224 CB PRO A 18 12.349 7.054 8.127 1.00 0.39 C ATOM 225 CG PRO A 18 13.801 7.315 8.326 1.00 0.42 C ATOM 226 CD PRO A 18 14.126 8.461 7.420 1.00 0.45 C ATOM 0 HA PRO A 18 12.263 6.374 6.028 1.00 0.35 H new ATOM 0 HB2 PRO A 18 11.735 7.732 8.719 1.00 0.39 H new ATOM 0 HB3 PRO A 18 12.080 6.040 8.423 1.00 0.39 H new ATOM 0 HG2 PRO A 18 14.017 7.562 9.365 1.00 0.42 H new ATOM 0 HG3 PRO A 18 14.396 6.436 8.077 1.00 0.42 H new ATOM 0 HD2 PRO A 18 14.001 9.421 7.922 1.00 0.45 H new ATOM 0 HD3 PRO A 18 15.157 8.418 7.068 1.00 0.45 H new ATOM 234 N GLN A 19 10.367 8.924 6.786 1.00 0.32 N ATOM 235 CA GLN A 19 9.039 9.488 6.552 1.00 0.32 C ATOM 236 C GLN A 19 8.787 9.705 5.062 1.00 0.29 C ATOM 237 O GLN A 19 7.679 9.493 4.578 1.00 0.28 O ATOM 238 CB GLN A 19 8.881 10.808 7.293 1.00 0.36 C ATOM 239 CG GLN A 19 7.479 11.374 7.199 1.00 0.71 C ATOM 240 CD GLN A 19 6.491 10.657 8.095 1.00 1.28 C ATOM 241 OE1 GLN A 19 6.310 11.022 9.255 1.00 2.00 O ATOM 242 NE2 GLN A 19 5.834 9.642 7.560 1.00 2.04 N ATOM 0 H GLN A 19 10.986 9.524 7.331 1.00 0.32 H new ATOM 0 HA GLN A 19 8.307 8.774 6.929 1.00 0.32 H new ATOM 0 HB2 GLN A 19 9.139 10.663 8.342 1.00 0.36 H new ATOM 0 HB3 GLN A 19 9.588 11.533 6.888 1.00 0.36 H new ATOM 0 HG2 GLN A 19 7.501 12.431 7.464 1.00 0.71 H new ATOM 0 HG3 GLN A 19 7.136 11.312 6.166 1.00 0.71 H new ATOM 0 HE21 GLN A 19 6.014 9.371 6.593 1.00 2.04 H new ATOM 0 HE22 GLN A 19 5.147 9.130 8.114 1.00 2.04 H new ATOM 251 N GLN A 20 9.826 10.096 4.336 1.00 0.28 N ATOM 252 CA GLN A 20 9.709 10.363 2.905 1.00 0.27 C ATOM 253 C GLN A 20 9.560 9.060 2.143 1.00 0.24 C ATOM 254 O GLN A 20 8.762 8.946 1.211 1.00 0.23 O ATOM 255 CB GLN A 20 10.931 11.122 2.408 1.00 0.30 C ATOM 256 CG GLN A 20 11.022 12.520 2.982 1.00 0.37 C ATOM 257 CD GLN A 20 12.091 13.370 2.336 1.00 0.95 C ATOM 258 OE1 GLN A 20 13.247 13.364 2.760 1.00 1.78 O ATOM 259 NE2 GLN A 20 11.712 14.120 1.313 1.00 1.68 N ATOM 0 H GLN A 20 10.763 10.236 4.714 1.00 0.28 H new ATOM 0 HA GLN A 20 8.824 10.976 2.735 1.00 0.27 H new ATOM 0 HB2 GLN A 20 11.831 10.566 2.671 1.00 0.30 H new ATOM 0 HB3 GLN A 20 10.899 11.181 1.320 1.00 0.30 H new ATOM 0 HG2 GLN A 20 10.057 13.015 2.867 1.00 0.37 H new ATOM 0 HG3 GLN A 20 11.220 12.452 4.052 1.00 0.37 H new ATOM 0 HE21 GLN A 20 10.744 14.095 0.993 1.00 1.68 H new ATOM 0 HE22 GLN A 20 12.388 14.723 0.844 1.00 1.68 H new ATOM 268 N GLN A 21 10.341 8.078 2.563 1.00 0.24 N ATOM 269 CA GLN A 21 10.242 6.726 2.044 1.00 0.22 C ATOM 270 C GLN A 21 8.838 6.194 2.269 1.00 0.21 C ATOM 271 O GLN A 21 8.286 5.459 1.450 1.00 0.25 O ATOM 272 CB GLN A 21 11.256 5.839 2.764 1.00 0.25 C ATOM 273 CG GLN A 21 12.696 6.221 2.486 1.00 0.28 C ATOM 274 CD GLN A 21 13.680 5.473 3.364 1.00 0.35 C ATOM 275 OE1 GLN A 21 14.015 5.917 4.460 1.00 1.22 O ATOM 276 NE2 GLN A 21 14.153 4.333 2.891 1.00 1.06 N ATOM 0 H GLN A 21 11.062 8.197 3.274 1.00 0.24 H new ATOM 0 HA GLN A 21 10.453 6.726 0.975 1.00 0.22 H new ATOM 0 HB2 GLN A 21 11.075 5.891 3.838 1.00 0.25 H new ATOM 0 HB3 GLN A 21 11.099 4.803 2.464 1.00 0.25 H new ATOM 0 HG2 GLN A 21 12.925 6.021 1.439 1.00 0.28 H new ATOM 0 HG3 GLN A 21 12.820 7.293 2.640 1.00 0.28 H new ATOM 0 HE21 GLN A 21 13.852 3.996 1.977 1.00 1.06 H new ATOM 0 HE22 GLN A 21 14.819 3.790 3.440 1.00 1.06 H new ATOM 285 N GLN A 22 8.272 6.580 3.398 1.00 0.21 N ATOM 286 CA GLN A 22 6.923 6.205 3.752 1.00 0.21 C ATOM 287 C GLN A 22 5.928 6.914 2.846 1.00 0.18 C ATOM 288 O GLN A 22 5.014 6.290 2.340 1.00 0.17 O ATOM 289 CB GLN A 22 6.667 6.537 5.211 1.00 0.27 C ATOM 290 CG GLN A 22 5.457 5.848 5.789 1.00 0.46 C ATOM 291 CD GLN A 22 4.402 6.817 6.278 1.00 0.92 C ATOM 292 OE1 GLN A 22 4.248 7.913 5.738 1.00 1.56 O ATOM 293 NE2 GLN A 22 3.674 6.424 7.309 1.00 1.60 N ATOM 0 H GLN A 22 8.738 7.163 4.093 1.00 0.21 H new ATOM 0 HA GLN A 22 6.796 5.131 3.615 1.00 0.21 H new ATOM 0 HB2 GLN A 22 7.544 6.261 5.796 1.00 0.27 H new ATOM 0 HB3 GLN A 22 6.542 7.615 5.312 1.00 0.27 H new ATOM 0 HG2 GLN A 22 5.021 5.196 5.032 1.00 0.46 H new ATOM 0 HG3 GLN A 22 5.769 5.211 6.617 1.00 0.46 H new ATOM 0 HE21 GLN A 22 3.834 5.507 7.727 1.00 1.60 H new ATOM 0 HE22 GLN A 22 2.952 7.037 7.687 1.00 1.60 H new ATOM 302 N GLN A 23 6.139 8.212 2.628 1.00 0.19 N ATOM 303 CA GLN A 23 5.284 9.028 1.763 1.00 0.18 C ATOM 304 C GLN A 23 5.078 8.428 0.382 1.00 0.15 C ATOM 305 O GLN A 23 3.980 8.480 -0.154 1.00 0.15 O ATOM 306 CB GLN A 23 5.888 10.397 1.607 1.00 0.20 C ATOM 307 CG GLN A 23 5.866 11.198 2.888 1.00 0.24 C ATOM 308 CD GLN A 23 6.626 12.504 2.781 1.00 0.30 C ATOM 309 OE1 GLN A 23 7.608 12.608 2.046 1.00 1.05 O ATOM 310 NE2 GLN A 23 6.172 13.513 3.504 1.00 1.24 N ATOM 0 H GLN A 23 6.911 8.730 3.048 1.00 0.19 H new ATOM 0 HA GLN A 23 4.309 9.076 2.247 1.00 0.18 H new ATOM 0 HB2 GLN A 23 6.918 10.297 1.264 1.00 0.20 H new ATOM 0 HB3 GLN A 23 5.346 10.942 0.834 1.00 0.20 H new ATOM 0 HG2 GLN A 23 4.832 11.407 3.162 1.00 0.24 H new ATOM 0 HG3 GLN A 23 6.294 10.599 3.692 1.00 0.24 H new ATOM 0 HE21 GLN A 23 5.355 13.386 4.101 1.00 1.24 H new ATOM 0 HE22 GLN A 23 6.639 14.419 3.465 1.00 1.24 H new ATOM 319 N THR A 24 6.137 7.897 -0.204 1.00 0.15 N ATOM 320 CA THR A 24 6.040 7.244 -1.497 1.00 0.14 C ATOM 321 C THR A 24 5.015 6.113 -1.464 1.00 0.12 C ATOM 322 O THR A 24 4.184 5.994 -2.363 1.00 0.12 O ATOM 323 CB THR A 24 7.414 6.725 -1.922 1.00 0.16 C ATOM 324 OG1 THR A 24 8.186 7.802 -2.475 1.00 0.19 O ATOM 325 CG2 THR A 24 7.287 5.591 -2.927 1.00 0.17 C ATOM 0 H THR A 24 7.075 7.906 0.196 1.00 0.15 H new ATOM 0 HA THR A 24 5.700 7.974 -2.231 1.00 0.14 H new ATOM 0 HB THR A 24 7.923 6.331 -1.042 1.00 0.16 H new ATOM 0 HG1 THR A 24 9.138 7.643 -2.306 1.00 0.19 H new ATOM 0 HG21 THR A 24 8.280 5.243 -3.210 1.00 0.17 H new ATOM 0 HG22 THR A 24 6.728 4.769 -2.479 1.00 0.17 H new ATOM 0 HG23 THR A 24 6.761 5.947 -3.813 1.00 0.17 H new ATOM 333 N LEU A 25 5.033 5.324 -0.404 1.00 0.12 N ATOM 334 CA LEU A 25 4.022 4.290 -0.225 1.00 0.11 C ATOM 335 C LEU A 25 2.721 4.958 0.164 1.00 0.11 C ATOM 336 O LEU A 25 1.664 4.642 -0.344 1.00 0.10 O ATOM 337 CB LEU A 25 4.431 3.342 0.881 1.00 0.12 C ATOM 338 CG LEU A 25 5.763 2.644 0.693 1.00 0.14 C ATOM 339 CD1 LEU A 25 6.329 2.276 2.047 1.00 0.32 C ATOM 340 CD2 LEU A 25 5.592 1.409 -0.174 1.00 0.39 C ATOM 0 H LEU A 25 5.728 5.376 0.341 1.00 0.12 H new ATOM 0 HA LEU A 25 3.910 3.728 -1.152 1.00 0.11 H new ATOM 0 HB2 LEU A 25 4.463 3.899 1.818 1.00 0.12 H new ATOM 0 HB3 LEU A 25 3.656 2.583 0.988 1.00 0.12 H new ATOM 0 HG LEU A 25 6.458 3.315 0.188 1.00 0.14 H new ATOM 0 HD11 LEU A 25 7.287 1.774 1.916 1.00 0.32 H new ATOM 0 HD12 LEU A 25 6.471 3.180 2.640 1.00 0.32 H new ATOM 0 HD13 LEU A 25 5.637 1.609 2.562 1.00 0.32 H new ATOM 0 HD21 LEU A 25 6.556 0.917 -0.301 1.00 0.39 H new ATOM 0 HD22 LEU A 25 4.895 0.722 0.305 1.00 0.39 H new ATOM 0 HD23 LEU A 25 5.202 1.700 -1.149 1.00 0.39 H new ATOM 352 N ALA A 26 2.841 5.931 1.043 1.00 0.12 N ATOM 353 CA ALA A 26 1.714 6.705 1.545 1.00 0.13 C ATOM 354 C ALA A 26 1.078 7.558 0.448 1.00 0.13 C ATOM 355 O ALA A 26 0.164 8.344 0.692 1.00 0.16 O ATOM 356 CB ALA A 26 2.203 7.563 2.704 1.00 0.16 C ATOM 0 H ALA A 26 3.738 6.215 1.438 1.00 0.12 H new ATOM 0 HA ALA A 26 0.934 6.027 1.891 1.00 0.13 H new ATOM 0 HB1 ALA A 26 1.374 8.152 3.096 1.00 0.16 H new ATOM 0 HB2 ALA A 26 2.596 6.920 3.492 1.00 0.16 H new ATOM 0 HB3 ALA A 26 2.990 8.232 2.355 1.00 0.16 H new ATOM 362 N THR A 27 1.581 7.378 -0.752 1.00 0.12 N ATOM 363 CA THR A 27 1.075 8.022 -1.932 1.00 0.12 C ATOM 364 C THR A 27 0.623 6.955 -2.914 1.00 0.11 C ATOM 365 O THR A 27 -0.484 6.986 -3.431 1.00 0.11 O ATOM 366 CB THR A 27 2.187 8.876 -2.570 1.00 0.15 C ATOM 367 OG1 THR A 27 2.376 10.083 -1.824 1.00 0.20 O ATOM 368 CG2 THR A 27 1.899 9.186 -4.028 1.00 0.15 C ATOM 0 H THR A 27 2.374 6.763 -0.934 1.00 0.12 H new ATOM 0 HA THR A 27 0.235 8.667 -1.673 1.00 0.12 H new ATOM 0 HB THR A 27 3.108 8.294 -2.540 1.00 0.15 H new ATOM 0 HG1 THR A 27 2.958 9.905 -1.056 1.00 0.20 H new ATOM 0 HG21 THR A 27 2.708 9.790 -4.438 1.00 0.15 H new ATOM 0 HG22 THR A 27 1.820 8.255 -4.589 1.00 0.15 H new ATOM 0 HG23 THR A 27 0.961 9.736 -4.105 1.00 0.15 H new ATOM 376 N LEU A 28 1.503 5.992 -3.109 1.00 0.09 N ATOM 377 CA LEU A 28 1.295 4.892 -4.012 1.00 0.09 C ATOM 378 C LEU A 28 0.206 3.967 -3.518 1.00 0.08 C ATOM 379 O LEU A 28 -0.627 3.502 -4.281 1.00 0.08 O ATOM 380 CB LEU A 28 2.577 4.106 -4.138 1.00 0.10 C ATOM 381 CG LEU A 28 2.352 2.656 -4.505 1.00 0.11 C ATOM 382 CD1 LEU A 28 2.360 2.465 -6.005 1.00 0.42 C ATOM 383 CD2 LEU A 28 3.346 1.760 -3.798 1.00 0.49 C ATOM 0 H LEU A 28 2.402 5.958 -2.629 1.00 0.09 H new ATOM 0 HA LEU A 28 0.992 5.299 -4.976 1.00 0.09 H new ATOM 0 HB2 LEU A 28 3.209 4.572 -4.894 1.00 0.10 H new ATOM 0 HB3 LEU A 28 3.120 4.155 -3.194 1.00 0.10 H new ATOM 0 HG LEU A 28 1.361 2.362 -4.160 1.00 0.11 H new ATOM 0 HD11 LEU A 28 2.196 1.413 -6.239 1.00 0.42 H new ATOM 0 HD12 LEU A 28 1.567 3.064 -6.452 1.00 0.42 H new ATOM 0 HD13 LEU A 28 3.323 2.780 -6.407 1.00 0.42 H new ATOM 0 HD21 LEU A 28 3.164 0.722 -4.078 1.00 0.49 H new ATOM 0 HD22 LEU A 28 4.359 2.041 -4.087 1.00 0.49 H new ATOM 0 HD23 LEU A 28 3.232 1.870 -2.720 1.00 0.49 H new ATOM 395 N VAL A 29 0.245 3.694 -2.239 1.00 0.08 N ATOM 396 CA VAL A 29 -0.703 2.794 -1.614 1.00 0.09 C ATOM 397 C VAL A 29 -2.090 3.401 -1.640 1.00 0.08 C ATOM 398 O VAL A 29 -3.105 2.710 -1.762 1.00 0.09 O ATOM 399 CB VAL A 29 -0.294 2.491 -0.166 1.00 0.10 C ATOM 400 CG1 VAL A 29 -1.420 1.797 0.583 1.00 0.11 C ATOM 401 CG2 VAL A 29 0.968 1.647 -0.160 1.00 0.10 C ATOM 0 H VAL A 29 0.933 4.087 -1.597 1.00 0.08 H new ATOM 0 HA VAL A 29 -0.708 1.859 -2.175 1.00 0.09 H new ATOM 0 HB VAL A 29 -0.091 3.430 0.349 1.00 0.10 H new ATOM 0 HG11 VAL A 29 -1.105 1.593 1.606 1.00 0.11 H new ATOM 0 HG12 VAL A 29 -2.300 2.441 0.595 1.00 0.11 H new ATOM 0 HG13 VAL A 29 -1.664 0.859 0.085 1.00 0.11 H new ATOM 0 HG21 VAL A 29 1.257 1.433 0.869 1.00 0.10 H new ATOM 0 HG22 VAL A 29 0.782 0.711 -0.687 1.00 0.10 H new ATOM 0 HG23 VAL A 29 1.772 2.190 -0.657 1.00 0.10 H new ATOM 411 N ALA A 30 -2.123 4.707 -1.545 1.00 0.08 N ATOM 412 CA ALA A 30 -3.358 5.438 -1.631 1.00 0.08 C ATOM 413 C ALA A 30 -3.766 5.582 -3.075 1.00 0.09 C ATOM 414 O ALA A 30 -4.937 5.619 -3.395 1.00 0.10 O ATOM 415 CB ALA A 30 -3.189 6.789 -1.000 1.00 0.08 C ATOM 0 H ALA A 30 -1.297 5.289 -1.406 1.00 0.08 H new ATOM 0 HA ALA A 30 -4.139 4.895 -1.099 1.00 0.08 H new ATOM 0 HB1 ALA A 30 -4.126 7.341 -1.066 1.00 0.08 H new ATOM 0 HB2 ALA A 30 -2.912 6.669 0.047 1.00 0.08 H new ATOM 0 HB3 ALA A 30 -2.406 7.339 -1.522 1.00 0.08 H new ATOM 421 N ALA A 31 -2.771 5.679 -3.929 1.00 0.08 N ATOM 422 CA ALA A 31 -2.966 5.682 -5.364 1.00 0.09 C ATOM 423 C ALA A 31 -3.573 4.350 -5.765 1.00 0.09 C ATOM 424 O ALA A 31 -4.446 4.268 -6.626 1.00 0.11 O ATOM 425 CB ALA A 31 -1.625 5.909 -6.046 1.00 0.10 C ATOM 0 H ALA A 31 -1.794 5.759 -3.645 1.00 0.08 H new ATOM 0 HA ALA A 31 -3.641 6.482 -5.669 1.00 0.09 H new ATOM 0 HB1 ALA A 31 -1.763 5.913 -7.127 1.00 0.10 H new ATOM 0 HB2 ALA A 31 -1.213 6.867 -5.729 1.00 0.10 H new ATOM 0 HB3 ALA A 31 -0.937 5.110 -5.771 1.00 0.10 H new ATOM 431 N ALA A 32 -3.083 3.320 -5.105 1.00 0.09 N ATOM 432 CA ALA A 32 -3.615 1.981 -5.206 1.00 0.10 C ATOM 433 C ALA A 32 -5.081 1.933 -4.791 1.00 0.09 C ATOM 434 O ALA A 32 -5.916 1.379 -5.507 1.00 0.10 O ATOM 435 CB ALA A 32 -2.787 1.069 -4.328 1.00 0.12 C ATOM 0 H ALA A 32 -2.287 3.395 -4.471 1.00 0.09 H new ATOM 0 HA ALA A 32 -3.563 1.652 -6.244 1.00 0.10 H new ATOM 0 HB1 ALA A 32 -3.175 0.052 -4.392 1.00 0.12 H new ATOM 0 HB2 ALA A 32 -1.750 1.084 -4.664 1.00 0.12 H new ATOM 0 HB3 ALA A 32 -2.839 1.413 -3.295 1.00 0.12 H new ATOM 441 N THR A 33 -5.408 2.523 -3.644 1.00 0.08 N ATOM 442 CA THR A 33 -6.787 2.507 -3.181 1.00 0.07 C ATOM 443 C THR A 33 -7.612 3.551 -3.932 1.00 0.08 C ATOM 444 O THR A 33 -8.839 3.501 -3.967 1.00 0.10 O ATOM 445 CB THR A 33 -6.889 2.754 -1.668 1.00 0.08 C ATOM 446 OG1 THR A 33 -5.917 1.959 -0.975 1.00 0.09 O ATOM 447 CG2 THR A 33 -8.286 2.407 -1.173 1.00 0.09 C ATOM 0 H THR A 33 -4.751 3.007 -3.032 1.00 0.08 H new ATOM 0 HA THR A 33 -7.184 1.513 -3.384 1.00 0.07 H new ATOM 0 HB THR A 33 -6.695 3.808 -1.471 1.00 0.08 H new ATOM 0 HG1 THR A 33 -5.018 2.289 -1.180 1.00 0.09 H new ATOM 0 HG21 THR A 33 -8.347 2.586 -0.099 1.00 0.09 H new ATOM 0 HG22 THR A 33 -9.019 3.029 -1.686 1.00 0.09 H new ATOM 0 HG23 THR A 33 -8.494 1.357 -1.378 1.00 0.09 H new ATOM 455 N ALA A 34 -6.936 4.502 -4.536 1.00 0.08 N ATOM 456 CA ALA A 34 -7.589 5.424 -5.430 1.00 0.09 C ATOM 457 C ALA A 34 -8.054 4.650 -6.655 1.00 0.11 C ATOM 458 O ALA A 34 -9.174 4.817 -7.131 1.00 0.20 O ATOM 459 CB ALA A 34 -6.646 6.565 -5.799 1.00 0.10 C ATOM 0 H ALA A 34 -5.934 4.655 -4.423 1.00 0.08 H new ATOM 0 HA ALA A 34 -8.455 5.877 -4.948 1.00 0.09 H new ATOM 0 HB1 ALA A 34 -7.154 7.253 -6.475 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -6.348 7.097 -4.896 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -5.761 6.161 -6.290 1.00 0.10 H new ATOM 465 N THR A 35 -7.195 3.743 -7.099 1.00 0.11 N ATOM 466 CA THR A 35 -7.469 2.881 -8.220 1.00 0.12 C ATOM 467 C THR A 35 -8.659 1.959 -7.939 1.00 0.11 C ATOM 468 O THR A 35 -9.595 1.882 -8.739 1.00 0.14 O ATOM 469 CB THR A 35 -6.219 2.040 -8.540 1.00 0.16 C ATOM 470 OG1 THR A 35 -5.410 2.695 -9.526 1.00 0.22 O ATOM 471 CG2 THR A 35 -6.608 0.652 -9.001 1.00 0.17 C ATOM 0 H THR A 35 -6.278 3.590 -6.679 1.00 0.11 H new ATOM 0 HA THR A 35 -7.724 3.505 -9.076 1.00 0.12 H new ATOM 0 HB THR A 35 -5.632 1.940 -7.627 1.00 0.16 H new ATOM 0 HG1 THR A 35 -4.619 2.148 -9.716 1.00 0.22 H new ATOM 0 HG21 THR A 35 -5.709 0.076 -9.221 1.00 0.17 H new ATOM 0 HG22 THR A 35 -7.175 0.153 -8.215 1.00 0.17 H new ATOM 0 HG23 THR A 35 -7.221 0.725 -9.899 1.00 0.17 H new ATOM 479 N VAL A 36 -8.617 1.276 -6.794 1.00 0.10 N ATOM 480 CA VAL A 36 -9.614 0.265 -6.461 1.00 0.11 C ATOM 481 C VAL A 36 -11.030 0.833 -6.499 1.00 0.13 C ATOM 482 O VAL A 36 -11.968 0.164 -6.925 1.00 0.17 O ATOM 483 CB VAL A 36 -9.350 -0.374 -5.077 1.00 0.09 C ATOM 484 CG1 VAL A 36 -8.093 -1.216 -5.074 1.00 0.18 C ATOM 485 CG2 VAL A 36 -9.296 0.661 -3.990 1.00 0.16 C ATOM 0 H VAL A 36 -7.899 1.407 -6.081 1.00 0.10 H new ATOM 0 HA VAL A 36 -9.527 -0.510 -7.223 1.00 0.11 H new ATOM 0 HB VAL A 36 -10.193 -1.034 -4.873 1.00 0.09 H new ATOM 0 HG11 VAL A 36 -7.945 -1.646 -4.083 1.00 0.18 H new ATOM 0 HG12 VAL A 36 -8.190 -2.017 -5.806 1.00 0.18 H new ATOM 0 HG13 VAL A 36 -7.237 -0.592 -5.330 1.00 0.18 H new ATOM 0 HG21 VAL A 36 -9.109 0.174 -3.033 1.00 0.16 H new ATOM 0 HG22 VAL A 36 -8.494 1.368 -4.200 1.00 0.16 H new ATOM 0 HG23 VAL A 36 -10.246 1.193 -3.947 1.00 0.16 H new ATOM 495 N LEU A 37 -11.176 2.081 -6.087 1.00 0.12 N ATOM 496 CA LEU A 37 -12.493 2.698 -6.000 1.00 0.16 C ATOM 497 C LEU A 37 -12.862 3.435 -7.289 1.00 0.25 C ATOM 498 O LEU A 37 -13.823 4.203 -7.319 1.00 0.65 O ATOM 499 CB LEU A 37 -12.514 3.666 -4.824 1.00 0.15 C ATOM 500 CG LEU A 37 -11.910 3.114 -3.539 1.00 0.13 C ATOM 501 CD1 LEU A 37 -11.750 4.223 -2.524 1.00 0.18 C ATOM 502 CD2 LEU A 37 -12.764 1.986 -2.987 1.00 0.15 C ATOM 0 H LEU A 37 -10.404 2.686 -5.808 1.00 0.12 H new ATOM 0 HA LEU A 37 -13.231 1.909 -5.852 1.00 0.16 H new ATOM 0 HB2 LEU A 37 -11.974 4.570 -5.105 1.00 0.15 H new ATOM 0 HB3 LEU A 37 -13.546 3.958 -4.629 1.00 0.15 H new ATOM 0 HG LEU A 37 -10.924 2.706 -3.760 1.00 0.13 H new ATOM 0 HD11 LEU A 37 -11.318 3.819 -1.609 1.00 0.18 H new ATOM 0 HD12 LEU A 37 -11.092 4.993 -2.927 1.00 0.18 H new ATOM 0 HD13 LEU A 37 -12.725 4.658 -2.303 1.00 0.18 H new ATOM 0 HD21 LEU A 37 -12.315 1.606 -2.069 1.00 0.15 H new ATOM 0 HD22 LEU A 37 -13.766 2.359 -2.774 1.00 0.15 H new ATOM 0 HD23 LEU A 37 -12.825 1.183 -3.721 1.00 0.15 H new ATOM 571 N PRO A 42 -4.944 10.023 -4.827 1.00 0.24 N ATOM 572 CA PRO A 42 -4.440 9.553 -3.541 1.00 0.27 C ATOM 573 C PRO A 42 -4.683 10.602 -2.465 1.00 0.40 C ATOM 574 O PRO A 42 -4.592 10.331 -1.271 1.00 0.50 O ATOM 575 CB PRO A 42 -2.935 9.360 -3.779 1.00 0.31 C ATOM 576 CG PRO A 42 -2.726 9.584 -5.244 1.00 0.29 C ATOM 577 CD PRO A 42 -3.865 10.449 -5.700 1.00 0.27 C ATOM 0 HA PRO A 42 -4.929 8.640 -3.201 1.00 0.27 H new ATOM 0 HB2 PRO A 42 -2.351 10.065 -3.188 1.00 0.31 H new ATOM 0 HB3 PRO A 42 -2.617 8.359 -3.486 1.00 0.31 H new ATOM 0 HG2 PRO A 42 -1.768 10.070 -5.431 1.00 0.29 H new ATOM 0 HG3 PRO A 42 -2.714 8.638 -5.785 1.00 0.29 H new ATOM 0 HD2 PRO A 42 -3.642 11.510 -5.584 1.00 0.27 H new ATOM 0 HD3 PRO A 42 -4.104 10.287 -6.751 1.00 0.27 H new ATOM 585 N GLU A 43 -5.001 11.809 -2.922 1.00 0.43 N ATOM 586 CA GLU A 43 -5.309 12.922 -2.040 1.00 0.55 C ATOM 587 C GLU A 43 -6.669 12.721 -1.394 1.00 0.52 C ATOM 588 O GLU A 43 -6.881 13.062 -0.233 1.00 0.61 O ATOM 589 CB GLU A 43 -5.301 14.224 -2.829 1.00 0.68 C ATOM 590 CG GLU A 43 -3.984 14.477 -3.508 1.00 0.69 C ATOM 591 CD GLU A 43 -4.010 15.696 -4.400 1.00 1.18 C ATOM 592 OE1 GLU A 43 -3.638 16.789 -3.929 1.00 1.38 O ATOM 593 OE2 GLU A 43 -4.400 15.571 -5.582 1.00 1.82 O ATOM 0 H GLU A 43 -5.052 12.040 -3.914 1.00 0.43 H new ATOM 0 HA GLU A 43 -4.551 12.970 -1.258 1.00 0.55 H new ATOM 0 HB2 GLU A 43 -6.093 14.196 -3.578 1.00 0.68 H new ATOM 0 HB3 GLU A 43 -5.526 15.053 -2.158 1.00 0.68 H new ATOM 0 HG2 GLU A 43 -3.209 14.602 -2.752 1.00 0.69 H new ATOM 0 HG3 GLU A 43 -3.713 13.604 -4.101 1.00 0.69 H new ATOM 600 N SER A 44 -7.582 12.149 -2.167 1.00 0.44 N ATOM 601 CA SER A 44 -8.926 11.877 -1.693 1.00 0.43 C ATOM 602 C SER A 44 -8.920 10.614 -0.837 1.00 0.35 C ATOM 603 O SER A 44 -9.830 10.366 -0.044 1.00 0.49 O ATOM 604 CB SER A 44 -9.873 11.718 -2.880 1.00 0.50 C ATOM 605 OG SER A 44 -11.229 11.769 -2.467 1.00 0.97 O ATOM 0 H SER A 44 -7.411 11.864 -3.131 1.00 0.44 H new ATOM 0 HA SER A 44 -9.274 12.712 -1.084 1.00 0.43 H new ATOM 0 HB2 SER A 44 -9.682 12.506 -3.608 1.00 0.50 H new ATOM 0 HB3 SER A 44 -9.678 10.769 -3.379 1.00 0.50 H new ATOM 0 HG SER A 44 -11.813 11.666 -3.247 1.00 0.97 H new ATOM 611 N ILE A 45 -7.870 9.825 -1.004 1.00 0.19 N ATOM 612 CA ILE A 45 -7.690 8.607 -0.234 1.00 0.13 C ATOM 613 C ILE A 45 -7.013 8.928 1.092 1.00 0.13 C ATOM 614 O ILE A 45 -5.786 8.881 1.207 1.00 0.19 O ATOM 615 CB ILE A 45 -6.836 7.584 -1.009 1.00 0.11 C ATOM 616 CG1 ILE A 45 -7.442 7.323 -2.386 1.00 0.12 C ATOM 617 CG2 ILE A 45 -6.698 6.277 -0.237 1.00 0.10 C ATOM 618 CD1 ILE A 45 -8.862 6.800 -2.360 1.00 0.11 C ATOM 0 H ILE A 45 -7.123 10.011 -1.674 1.00 0.19 H new ATOM 0 HA ILE A 45 -8.673 8.173 -0.051 1.00 0.13 H new ATOM 0 HB ILE A 45 -5.839 8.007 -1.133 1.00 0.11 H new ATOM 0 HG12 ILE A 45 -7.420 8.250 -2.960 1.00 0.12 H new ATOM 0 HG13 ILE A 45 -6.814 6.606 -2.915 1.00 0.12 H new ATOM 0 HG21 ILE A 45 -6.090 5.578 -0.811 1.00 0.10 H new ATOM 0 HG22 ILE A 45 -6.219 6.470 0.723 1.00 0.10 H new ATOM 0 HG23 ILE A 45 -7.686 5.847 -0.070 1.00 0.10 H new ATOM 0 HD11 ILE A 45 -9.211 6.644 -3.381 1.00 0.11 H new ATOM 0 HD12 ILE A 45 -8.892 5.855 -1.817 1.00 0.11 H new ATOM 0 HD13 ILE A 45 -9.507 7.524 -1.863 1.00 0.11 H new ATOM 630 N SER A 46 -7.811 9.288 2.082 1.00 0.11 N ATOM 631 CA SER A 46 -7.285 9.587 3.401 1.00 0.12 C ATOM 632 C SER A 46 -6.711 8.308 4.004 1.00 0.11 C ATOM 633 O SER A 46 -7.278 7.228 3.830 1.00 0.12 O ATOM 634 CB SER A 46 -8.384 10.161 4.294 1.00 0.16 C ATOM 635 OG SER A 46 -7.849 10.899 5.380 1.00 1.18 O ATOM 0 H SER A 46 -8.823 9.380 1.997 1.00 0.11 H new ATOM 0 HA SER A 46 -6.496 10.335 3.322 1.00 0.12 H new ATOM 0 HB2 SER A 46 -9.034 10.805 3.702 1.00 0.16 H new ATOM 0 HB3 SER A 46 -9.003 9.349 4.676 1.00 0.16 H new ATOM 0 HG SER A 46 -8.581 11.252 5.928 1.00 1.18 H new ATOM 641 N PRO A 47 -5.612 8.410 4.764 1.00 0.12 N ATOM 642 CA PRO A 47 -4.854 7.259 5.214 1.00 0.12 C ATOM 643 C PRO A 47 -5.391 6.749 6.521 1.00 0.10 C ATOM 644 O PRO A 47 -4.941 5.736 7.049 1.00 0.11 O ATOM 645 CB PRO A 47 -3.467 7.852 5.403 1.00 0.15 C ATOM 646 CG PRO A 47 -3.731 9.229 5.912 1.00 0.17 C ATOM 647 CD PRO A 47 -5.070 9.650 5.344 1.00 0.16 C ATOM 0 HA PRO A 47 -4.886 6.412 4.528 1.00 0.12 H new ATOM 0 HB2 PRO A 47 -2.877 7.271 6.112 1.00 0.15 H new ATOM 0 HB3 PRO A 47 -2.910 7.872 4.466 1.00 0.15 H new ATOM 0 HG2 PRO A 47 -3.751 9.242 7.002 1.00 0.17 H new ATOM 0 HG3 PRO A 47 -2.944 9.915 5.599 1.00 0.17 H new ATOM 0 HD2 PRO A 47 -5.725 10.049 6.118 1.00 0.16 H new ATOM 0 HD3 PRO A 47 -4.957 10.429 4.589 1.00 0.16 H new ATOM 655 N ALA A 48 -6.374 7.460 7.019 1.00 0.12 N ATOM 656 CA ALA A 48 -6.885 7.213 8.329 1.00 0.13 C ATOM 657 C ALA A 48 -8.396 7.009 8.297 1.00 0.13 C ATOM 658 O ALA A 48 -9.041 6.874 9.335 1.00 0.17 O ATOM 659 CB ALA A 48 -6.471 8.360 9.221 1.00 0.18 C ATOM 0 H ALA A 48 -6.835 8.222 6.522 1.00 0.12 H new ATOM 0 HA ALA A 48 -6.470 6.289 8.732 1.00 0.13 H new ATOM 0 HB1 ALA A 48 -6.851 8.193 10.229 1.00 0.18 H new ATOM 0 HB2 ALA A 48 -5.383 8.425 9.249 1.00 0.18 H new ATOM 0 HB3 ALA A 48 -6.880 9.291 8.829 1.00 0.18 H new ATOM 665 N THR A 49 -8.946 6.992 7.087 1.00 0.12 N ATOM 666 CA THR A 49 -10.353 6.714 6.871 1.00 0.12 C ATOM 667 C THR A 49 -10.676 5.256 7.196 1.00 0.10 C ATOM 668 O THR A 49 -11.622 4.975 7.931 1.00 0.10 O ATOM 669 CB THR A 49 -10.715 6.994 5.402 1.00 0.14 C ATOM 670 OG1 THR A 49 -10.708 8.402 5.143 1.00 0.20 O ATOM 671 CG2 THR A 49 -12.060 6.405 5.054 1.00 0.13 C ATOM 0 H THR A 49 -8.423 7.172 6.230 1.00 0.12 H new ATOM 0 HA THR A 49 -10.935 7.359 7.530 1.00 0.12 H new ATOM 0 HB THR A 49 -9.962 6.518 4.774 1.00 0.14 H new ATOM 0 HG1 THR A 49 -10.796 8.558 4.179 1.00 0.20 H new ATOM 0 HG21 THR A 49 -12.291 6.618 4.010 1.00 0.13 H new ATOM 0 HG22 THR A 49 -12.036 5.326 5.208 1.00 0.13 H new ATOM 0 HG23 THR A 49 -12.826 6.845 5.692 1.00 0.13 H new ATOM 679 N ALA A 50 -9.836 4.375 6.633 1.00 0.09 N ATOM 680 CA ALA A 50 -9.938 2.909 6.701 1.00 0.08 C ATOM 681 C ALA A 50 -10.457 2.367 5.391 1.00 0.08 C ATOM 682 O ALA A 50 -11.373 2.918 4.800 1.00 0.09 O ATOM 683 CB ALA A 50 -10.791 2.391 7.850 1.00 0.09 C ATOM 0 H ALA A 50 -9.027 4.680 6.091 1.00 0.09 H new ATOM 0 HA ALA A 50 -8.927 2.549 6.893 1.00 0.08 H new ATOM 0 HB1 ALA A 50 -10.812 1.301 7.825 1.00 0.09 H new ATOM 0 HB2 ALA A 50 -10.367 2.724 8.797 1.00 0.09 H new ATOM 0 HB3 ALA A 50 -11.806 2.776 7.752 1.00 0.09 H new ATOM 689 N PHE A 51 -9.825 1.299 4.938 1.00 0.08 N ATOM 690 CA PHE A 51 -10.223 0.605 3.715 1.00 0.09 C ATOM 691 C PHE A 51 -11.687 0.259 3.725 1.00 0.10 C ATOM 692 O PHE A 51 -12.387 0.463 2.735 1.00 0.10 O ATOM 693 CB PHE A 51 -9.394 -0.649 3.559 1.00 0.11 C ATOM 694 CG PHE A 51 -7.977 -0.309 3.322 1.00 0.11 C ATOM 695 CD1 PHE A 51 -7.628 0.501 2.278 1.00 0.11 C ATOM 696 CD2 PHE A 51 -6.991 -0.848 4.123 1.00 0.12 C ATOM 697 CE1 PHE A 51 -6.318 0.781 2.027 1.00 0.12 C ATOM 698 CE2 PHE A 51 -5.670 -0.570 3.885 1.00 0.13 C ATOM 699 CZ PHE A 51 -5.353 0.405 2.927 1.00 0.13 C ATOM 0 H PHE A 51 -9.019 0.884 5.405 1.00 0.08 H new ATOM 0 HA PHE A 51 -10.049 1.272 2.871 1.00 0.09 H new ATOM 0 HB2 PHE A 51 -9.481 -1.263 4.455 1.00 0.11 H new ATOM 0 HB3 PHE A 51 -9.775 -1.242 2.728 1.00 0.11 H new ATOM 0 HD1 PHE A 51 -8.396 0.923 1.647 1.00 0.11 H new ATOM 0 HD2 PHE A 51 -7.262 -1.494 4.944 1.00 0.12 H new ATOM 0 HE1 PHE A 51 -6.040 1.298 1.121 1.00 0.12 H new ATOM 0 HE2 PHE A 51 -4.891 -1.090 4.423 1.00 0.13 H new ATOM 0 HZ PHE A 51 -4.370 0.850 2.899 1.00 0.13 H new ATOM 709 N LYS A 52 -12.142 -0.262 4.848 1.00 0.11 N ATOM 710 CA LYS A 52 -13.544 -0.547 5.040 1.00 0.13 C ATOM 711 C LYS A 52 -14.383 0.670 4.696 1.00 0.12 C ATOM 712 O LYS A 52 -15.388 0.587 3.992 1.00 0.15 O ATOM 713 CB LYS A 52 -13.800 -0.893 6.499 1.00 0.17 C ATOM 714 CG LYS A 52 -13.042 -2.111 6.990 1.00 0.53 C ATOM 715 CD LYS A 52 -13.391 -2.450 8.428 1.00 0.64 C ATOM 716 CE LYS A 52 -13.060 -1.309 9.370 1.00 0.59 C ATOM 717 NZ LYS A 52 -13.341 -1.655 10.789 1.00 1.22 N ATOM 0 H LYS A 52 -11.552 -0.497 5.646 1.00 0.11 H new ATOM 0 HA LYS A 52 -13.814 -1.381 4.392 1.00 0.13 H new ATOM 0 HB2 LYS A 52 -13.529 -0.037 7.117 1.00 0.17 H new ATOM 0 HB3 LYS A 52 -14.868 -1.062 6.639 1.00 0.17 H new ATOM 0 HG2 LYS A 52 -13.270 -2.963 6.350 1.00 0.53 H new ATOM 0 HG3 LYS A 52 -11.970 -1.929 6.909 1.00 0.53 H new ATOM 0 HD2 LYS A 52 -14.453 -2.684 8.499 1.00 0.64 H new ATOM 0 HD3 LYS A 52 -12.847 -3.344 8.734 1.00 0.64 H new ATOM 0 HE2 LYS A 52 -12.008 -1.045 9.263 1.00 0.59 H new ATOM 0 HE3 LYS A 52 -13.639 -0.429 9.090 1.00 0.59 H new ATOM 0 HZ1 LYS A 52 -13.100 -0.847 11.398 1.00 1.22 H new ATOM 0 HZ2 LYS A 52 -14.350 -1.882 10.898 1.00 1.22 H new ATOM 0 HZ3 LYS A 52 -12.769 -2.479 11.065 1.00 1.22 H new ATOM 731 N ASP A 53 -13.932 1.806 5.202 1.00 0.11 N ATOM 732 CA ASP A 53 -14.655 3.056 5.072 1.00 0.11 C ATOM 733 C ASP A 53 -14.416 3.688 3.706 1.00 0.10 C ATOM 734 O ASP A 53 -15.131 4.597 3.290 1.00 0.18 O ATOM 735 CB ASP A 53 -14.229 4.023 6.179 1.00 0.12 C ATOM 736 CG ASP A 53 -14.816 3.657 7.527 1.00 0.58 C ATOM 737 OD1 ASP A 53 -14.495 2.563 8.041 1.00 1.14 O ATOM 738 OD2 ASP A 53 -15.586 4.464 8.089 1.00 0.67 O ATOM 0 H ASP A 53 -13.054 1.885 5.714 1.00 0.11 H new ATOM 0 HA ASP A 53 -15.720 2.846 5.167 1.00 0.11 H new ATOM 0 HB2 ASP A 53 -13.141 4.032 6.250 1.00 0.12 H new ATOM 0 HB3 ASP A 53 -14.539 5.034 5.913 1.00 0.12 H new ATOM 743 N LEU A 54 -13.408 3.185 3.011 1.00 0.08 N ATOM 744 CA LEU A 54 -13.019 3.699 1.707 1.00 0.08 C ATOM 745 C LEU A 54 -13.840 3.052 0.614 1.00 0.08 C ATOM 746 O LEU A 54 -14.139 3.672 -0.406 1.00 0.10 O ATOM 747 CB LEU A 54 -11.530 3.432 1.473 1.00 0.08 C ATOM 748 CG LEU A 54 -10.590 4.439 2.127 1.00 0.09 C ATOM 749 CD1 LEU A 54 -9.182 3.888 2.203 1.00 0.10 C ATOM 750 CD2 LEU A 54 -10.596 5.739 1.355 1.00 0.12 C ATOM 0 H LEU A 54 -12.835 2.406 3.336 1.00 0.08 H new ATOM 0 HA LEU A 54 -13.202 4.773 1.684 1.00 0.08 H new ATOM 0 HB2 LEU A 54 -11.291 2.436 1.847 1.00 0.08 H new ATOM 0 HB3 LEU A 54 -11.341 3.423 0.400 1.00 0.08 H new ATOM 0 HG LEU A 54 -10.943 4.627 3.141 1.00 0.09 H new ATOM 0 HD11 LEU A 54 -8.529 4.623 2.673 1.00 0.10 H new ATOM 0 HD12 LEU A 54 -9.181 2.972 2.793 1.00 0.10 H new ATOM 0 HD13 LEU A 54 -8.821 3.672 1.197 1.00 0.10 H new ATOM 0 HD21 LEU A 54 -9.921 6.449 1.833 1.00 0.12 H new ATOM 0 HD22 LEU A 54 -10.266 5.556 0.332 1.00 0.12 H new ATOM 0 HD23 LEU A 54 -11.605 6.150 1.343 1.00 0.12 H new ATOM 762 N GLY A 55 -14.230 1.813 0.850 1.00 0.09 N ATOM 763 CA GLY A 55 -14.956 1.072 -0.150 1.00 0.10 C ATOM 764 C GLY A 55 -14.311 -0.257 -0.437 1.00 0.10 C ATOM 765 O GLY A 55 -14.740 -0.988 -1.329 1.00 0.15 O ATOM 0 H GLY A 55 -14.056 1.307 1.718 1.00 0.09 H new ATOM 0 HA2 GLY A 55 -15.980 0.914 0.187 1.00 0.10 H new ATOM 0 HA3 GLY A 55 -15.009 1.656 -1.069 1.00 0.10 H new ATOM 769 N ILE A 56 -13.264 -0.566 0.316 1.00 0.09 N ATOM 770 CA ILE A 56 -12.601 -1.847 0.203 1.00 0.09 C ATOM 771 C ILE A 56 -13.547 -2.956 0.659 1.00 0.14 C ATOM 772 O ILE A 56 -14.093 -2.900 1.764 1.00 0.32 O ATOM 773 CB ILE A 56 -11.300 -1.902 1.041 1.00 0.10 C ATOM 774 CG1 ILE A 56 -10.144 -1.143 0.392 1.00 0.11 C ATOM 775 CG2 ILE A 56 -10.901 -3.324 1.326 1.00 0.15 C ATOM 776 CD1 ILE A 56 -10.226 -1.020 -1.107 1.00 0.10 C ATOM 0 H ILE A 56 -12.858 0.059 1.012 1.00 0.09 H new ATOM 0 HA ILE A 56 -12.330 -1.988 -0.843 1.00 0.09 H new ATOM 0 HB ILE A 56 -11.521 -1.401 1.983 1.00 0.10 H new ATOM 0 HG12 ILE A 56 -10.099 -0.142 0.822 1.00 0.11 H new ATOM 0 HG13 ILE A 56 -9.210 -1.643 0.650 1.00 0.11 H new ATOM 0 HG21 ILE A 56 -9.984 -3.333 1.916 1.00 0.15 H new ATOM 0 HG22 ILE A 56 -11.696 -3.820 1.883 1.00 0.15 H new ATOM 0 HG23 ILE A 56 -10.733 -3.850 0.386 1.00 0.15 H new ATOM 0 HD11 ILE A 56 -9.362 -0.466 -1.474 1.00 0.10 H new ATOM 0 HD12 ILE A 56 -10.236 -2.014 -1.554 1.00 0.10 H new ATOM 0 HD13 ILE A 56 -11.139 -0.490 -1.379 1.00 0.10 H new ATOM 788 N ASP A 57 -13.738 -3.955 -0.187 1.00 0.19 N ATOM 789 CA ASP A 57 -14.630 -5.059 0.140 1.00 0.28 C ATOM 790 C ASP A 57 -14.225 -6.313 -0.618 1.00 0.28 C ATOM 791 O ASP A 57 -14.797 -6.625 -1.663 1.00 0.67 O ATOM 792 CB ASP A 57 -16.085 -4.697 -0.175 1.00 0.52 C ATOM 793 CG ASP A 57 -17.068 -5.669 0.450 1.00 1.48 C ATOM 794 OD1 ASP A 57 -17.268 -5.625 1.683 1.00 2.34 O ATOM 795 OD2 ASP A 57 -17.649 -6.489 -0.294 1.00 1.95 O ATOM 0 H ASP A 57 -13.291 -4.026 -1.101 1.00 0.19 H new ATOM 0 HA ASP A 57 -14.548 -5.254 1.209 1.00 0.28 H new ATOM 0 HB2 ASP A 57 -16.293 -3.690 0.187 1.00 0.52 H new ATOM 0 HB3 ASP A 57 -16.228 -4.683 -1.255 1.00 0.52 H new ATOM 800 N SER A 58 -13.205 -6.999 -0.099 1.00 0.23 N ATOM 801 CA SER A 58 -12.731 -8.274 -0.651 1.00 0.26 C ATOM 802 C SER A 58 -12.069 -8.099 -2.021 1.00 0.19 C ATOM 803 O SER A 58 -10.855 -8.242 -2.153 1.00 0.17 O ATOM 804 CB SER A 58 -13.873 -9.278 -0.749 1.00 0.36 C ATOM 805 OG SER A 58 -14.582 -9.376 0.476 1.00 1.25 O ATOM 0 H SER A 58 -12.681 -6.687 0.719 1.00 0.23 H new ATOM 0 HA SER A 58 -11.976 -8.656 0.036 1.00 0.26 H new ATOM 0 HB2 SER A 58 -14.556 -8.978 -1.544 1.00 0.36 H new ATOM 0 HB3 SER A 58 -13.477 -10.256 -1.021 1.00 0.36 H new ATOM 0 HG SER A 58 -15.309 -10.026 0.382 1.00 1.25 H new ATOM 811 N LEU A 59 -12.874 -7.773 -3.022 1.00 0.22 N ATOM 812 CA LEU A 59 -12.408 -7.618 -4.396 1.00 0.20 C ATOM 813 C LEU A 59 -11.355 -6.547 -4.477 1.00 0.14 C ATOM 814 O LEU A 59 -10.254 -6.765 -4.972 1.00 0.14 O ATOM 815 CB LEU A 59 -13.552 -7.197 -5.314 1.00 0.23 C ATOM 816 CG LEU A 59 -14.631 -8.244 -5.616 1.00 0.30 C ATOM 817 CD1 LEU A 59 -15.253 -8.800 -4.349 1.00 1.12 C ATOM 818 CD2 LEU A 59 -15.700 -7.620 -6.491 1.00 1.18 C ATOM 0 H LEU A 59 -13.874 -7.607 -2.905 1.00 0.22 H new ATOM 0 HA LEU A 59 -12.005 -8.581 -4.709 1.00 0.20 H new ATOM 0 HB2 LEU A 59 -14.039 -6.329 -4.870 1.00 0.23 H new ATOM 0 HB3 LEU A 59 -13.122 -6.872 -6.262 1.00 0.23 H new ATOM 0 HG LEU A 59 -14.160 -9.077 -6.137 1.00 0.30 H new ATOM 0 HD11 LEU A 59 -16.012 -9.538 -4.610 1.00 1.12 H new ATOM 0 HD12 LEU A 59 -14.481 -9.272 -3.742 1.00 1.12 H new ATOM 0 HD13 LEU A 59 -15.714 -7.990 -3.784 1.00 1.12 H new ATOM 0 HD21 LEU A 59 -16.470 -8.360 -6.709 1.00 1.18 H new ATOM 0 HD22 LEU A 59 -16.148 -6.773 -5.971 1.00 1.18 H new ATOM 0 HD23 LEU A 59 -15.252 -7.277 -7.424 1.00 1.18 H new ATOM 830 N THR A 60 -11.701 -5.390 -3.955 1.00 0.12 N ATOM 831 CA THR A 60 -10.829 -4.247 -4.031 1.00 0.10 C ATOM 832 C THR A 60 -9.763 -4.320 -2.961 1.00 0.09 C ATOM 833 O THR A 60 -8.809 -3.560 -2.974 1.00 0.10 O ATOM 834 CB THR A 60 -11.613 -2.944 -3.910 1.00 0.12 C ATOM 835 OG1 THR A 60 -12.699 -3.117 -2.985 1.00 0.16 O ATOM 836 CG2 THR A 60 -12.135 -2.532 -5.276 1.00 0.16 C ATOM 0 H THR A 60 -12.584 -5.220 -3.473 1.00 0.12 H new ATOM 0 HA THR A 60 -10.346 -4.261 -5.008 1.00 0.10 H new ATOM 0 HB THR A 60 -10.958 -2.157 -3.536 1.00 0.12 H new ATOM 0 HG1 THR A 60 -13.200 -2.278 -2.908 1.00 0.16 H new ATOM 0 HG21 THR A 60 -12.695 -1.601 -5.186 1.00 0.16 H new ATOM 0 HG22 THR A 60 -11.297 -2.387 -5.957 1.00 0.16 H new ATOM 0 HG23 THR A 60 -12.789 -3.312 -5.666 1.00 0.16 H new ATOM 844 N ALA A 61 -9.932 -5.252 -2.037 1.00 0.09 N ATOM 845 CA ALA A 61 -8.902 -5.520 -1.055 1.00 0.09 C ATOM 846 C ALA A 61 -7.842 -6.407 -1.680 1.00 0.09 C ATOM 847 O ALA A 61 -6.653 -6.269 -1.398 1.00 0.12 O ATOM 848 CB ALA A 61 -9.485 -6.168 0.187 1.00 0.10 C ATOM 0 H ALA A 61 -10.768 -5.830 -1.949 1.00 0.09 H new ATOM 0 HA ALA A 61 -8.450 -4.578 -0.745 1.00 0.09 H new ATOM 0 HB1 ALA A 61 -8.688 -6.358 0.907 1.00 0.10 H new ATOM 0 HB2 ALA A 61 -10.225 -5.502 0.632 1.00 0.10 H new ATOM 0 HB3 ALA A 61 -9.961 -7.110 -0.084 1.00 0.10 H new ATOM 854 N LEU A 62 -8.283 -7.323 -2.533 1.00 0.10 N ATOM 855 CA LEU A 62 -7.377 -8.156 -3.284 1.00 0.11 C ATOM 856 C LEU A 62 -6.761 -7.347 -4.415 1.00 0.11 C ATOM 857 O LEU A 62 -5.579 -7.453 -4.681 1.00 0.13 O ATOM 858 CB LEU A 62 -8.124 -9.353 -3.863 1.00 0.14 C ATOM 859 CG LEU A 62 -7.309 -10.643 -4.058 1.00 0.20 C ATOM 860 CD1 LEU A 62 -5.844 -10.352 -4.332 1.00 0.53 C ATOM 861 CD2 LEU A 62 -7.457 -11.553 -2.850 1.00 0.52 C ATOM 0 H LEU A 62 -9.270 -7.502 -2.717 1.00 0.10 H new ATOM 0 HA LEU A 62 -6.591 -8.514 -2.620 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -8.967 -9.578 -3.209 1.00 0.14 H new ATOM 0 HB3 LEU A 62 -8.538 -9.062 -4.828 1.00 0.14 H new ATOM 0 HG LEU A 62 -7.708 -11.153 -4.935 1.00 0.20 H new ATOM 0 HD11 LEU A 62 -5.305 -11.290 -4.463 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -5.755 -9.753 -5.238 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -5.419 -9.804 -3.491 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -6.874 -12.461 -3.005 1.00 0.52 H new ATOM 0 HD22 LEU A 62 -7.096 -11.038 -1.960 1.00 0.52 H new ATOM 0 HD23 LEU A 62 -8.507 -11.814 -2.718 1.00 0.52 H new ATOM 873 N GLU A 63 -7.561 -6.539 -5.088 1.00 0.10 N ATOM 874 CA GLU A 63 -7.064 -5.676 -6.126 1.00 0.11 C ATOM 875 C GLU A 63 -6.125 -4.634 -5.520 1.00 0.10 C ATOM 876 O GLU A 63 -5.135 -4.240 -6.142 1.00 0.12 O ATOM 877 CB GLU A 63 -8.268 -5.040 -6.813 1.00 0.14 C ATOM 878 CG GLU A 63 -7.968 -3.728 -7.469 1.00 0.41 C ATOM 879 CD GLU A 63 -7.146 -3.873 -8.736 1.00 0.59 C ATOM 880 OE1 GLU A 63 -5.959 -3.504 -8.739 1.00 0.72 O ATOM 881 OE2 GLU A 63 -7.691 -4.376 -9.741 1.00 0.83 O ATOM 0 H GLU A 63 -8.566 -6.468 -4.926 1.00 0.10 H new ATOM 0 HA GLU A 63 -6.487 -6.229 -6.867 1.00 0.11 H new ATOM 0 HB2 GLU A 63 -8.653 -5.731 -7.563 1.00 0.14 H new ATOM 0 HB3 GLU A 63 -9.059 -4.895 -6.077 1.00 0.14 H new ATOM 0 HG2 GLU A 63 -8.905 -3.224 -7.706 1.00 0.41 H new ATOM 0 HG3 GLU A 63 -7.432 -3.091 -6.766 1.00 0.41 H new ATOM 888 N LEU A 64 -6.420 -4.216 -4.289 1.00 0.09 N ATOM 889 CA LEU A 64 -5.487 -3.398 -3.534 1.00 0.09 C ATOM 890 C LEU A 64 -4.191 -4.166 -3.413 1.00 0.12 C ATOM 891 O LEU A 64 -3.112 -3.671 -3.717 1.00 0.17 O ATOM 892 CB LEU A 64 -6.015 -3.102 -2.125 1.00 0.12 C ATOM 893 CG LEU A 64 -5.994 -1.633 -1.716 1.00 0.17 C ATOM 894 CD1 LEU A 64 -6.445 -1.476 -0.271 1.00 0.43 C ATOM 895 CD2 LEU A 64 -4.603 -1.064 -1.911 1.00 0.44 C ATOM 0 H LEU A 64 -7.290 -4.431 -3.802 1.00 0.09 H new ATOM 0 HA LEU A 64 -5.347 -2.449 -4.052 1.00 0.09 H new ATOM 0 HB2 LEU A 64 -7.040 -3.467 -2.055 1.00 0.12 H new ATOM 0 HB3 LEU A 64 -5.424 -3.671 -1.407 1.00 0.12 H new ATOM 0 HG LEU A 64 -6.689 -1.079 -2.348 1.00 0.17 H new ATOM 0 HD11 LEU A 64 -6.424 -0.422 0.004 1.00 0.43 H new ATOM 0 HD12 LEU A 64 -7.460 -1.859 -0.163 1.00 0.43 H new ATOM 0 HD13 LEU A 64 -5.775 -2.035 0.382 1.00 0.43 H new ATOM 0 HD21 LEU A 64 -4.595 -0.014 -1.617 1.00 0.44 H new ATOM 0 HD22 LEU A 64 -3.894 -1.618 -1.297 1.00 0.44 H new ATOM 0 HD23 LEU A 64 -4.319 -1.149 -2.960 1.00 0.44 H new ATOM 907 N ARG A 65 -4.361 -5.416 -3.032 1.00 0.12 N ATOM 908 CA ARG A 65 -3.260 -6.345 -2.797 1.00 0.15 C ATOM 909 C ARG A 65 -2.437 -6.494 -4.066 1.00 0.16 C ATOM 910 O ARG A 65 -1.212 -6.369 -4.054 1.00 0.19 O ATOM 911 CB ARG A 65 -3.825 -7.706 -2.333 1.00 0.18 C ATOM 912 CG ARG A 65 -2.808 -8.842 -2.200 1.00 0.33 C ATOM 913 CD ARG A 65 -2.573 -9.568 -3.523 1.00 0.43 C ATOM 914 NE ARG A 65 -2.006 -10.905 -3.332 1.00 0.78 N ATOM 915 CZ ARG A 65 -2.171 -11.917 -4.193 1.00 1.35 C ATOM 916 NH1 ARG A 65 -2.812 -11.725 -5.340 1.00 1.63 N ATOM 917 NH2 ARG A 65 -1.664 -13.112 -3.918 1.00 1.72 N ATOM 0 H ARG A 65 -5.281 -5.827 -2.873 1.00 0.12 H new ATOM 0 HA ARG A 65 -2.608 -5.959 -2.013 1.00 0.15 H new ATOM 0 HB2 ARG A 65 -4.312 -7.565 -1.368 1.00 0.18 H new ATOM 0 HB3 ARG A 65 -4.597 -8.016 -3.037 1.00 0.18 H new ATOM 0 HG2 ARG A 65 -1.863 -8.439 -1.836 1.00 0.33 H new ATOM 0 HG3 ARG A 65 -3.159 -9.555 -1.454 1.00 0.33 H new ATOM 0 HD2 ARG A 65 -3.517 -9.650 -4.062 1.00 0.43 H new ATOM 0 HD3 ARG A 65 -1.901 -8.977 -4.145 1.00 0.43 H new ATOM 0 HE ARG A 65 -1.452 -11.075 -2.493 1.00 0.78 H new ATOM 0 HH11 ARG A 65 -3.182 -10.803 -5.569 1.00 1.63 H new ATOM 0 HH12 ARG A 65 -2.934 -12.500 -5.992 1.00 1.63 H new ATOM 0 HH21 ARG A 65 -1.148 -13.260 -3.050 1.00 1.72 H new ATOM 0 HH22 ARG A 65 -1.790 -13.883 -4.574 1.00 1.72 H new ATOM 931 N ASN A 66 -3.148 -6.755 -5.144 1.00 0.14 N ATOM 932 CA ASN A 66 -2.576 -6.928 -6.463 1.00 0.16 C ATOM 933 C ASN A 66 -1.779 -5.703 -6.893 1.00 0.16 C ATOM 934 O ASN A 66 -0.714 -5.834 -7.493 1.00 0.21 O ATOM 935 CB ASN A 66 -3.702 -7.246 -7.451 1.00 0.20 C ATOM 936 CG ASN A 66 -4.154 -8.694 -7.337 1.00 0.32 C ATOM 937 OD1 ASN A 66 -3.350 -9.580 -7.047 1.00 0.83 O ATOM 938 ND2 ASN A 66 -5.442 -8.947 -7.522 1.00 0.34 N ATOM 0 H ASN A 66 -4.163 -6.855 -5.126 1.00 0.14 H new ATOM 0 HA ASN A 66 -1.871 -7.759 -6.444 1.00 0.16 H new ATOM 0 HB2 ASN A 66 -4.548 -6.584 -7.265 1.00 0.20 H new ATOM 0 HB3 ASN A 66 -3.361 -7.049 -8.468 1.00 0.20 H new ATOM 0 HD21 ASN A 66 -5.794 -9.899 -7.425 1.00 0.34 H new ATOM 0 HD22 ASN A 66 -6.081 -8.189 -7.761 1.00 0.34 H new ATOM 945 N THR A 67 -2.270 -4.514 -6.565 1.00 0.14 N ATOM 946 CA THR A 67 -1.538 -3.300 -6.879 1.00 0.15 C ATOM 947 C THR A 67 -0.331 -3.149 -5.960 1.00 0.16 C ATOM 948 O THR A 67 0.796 -2.988 -6.427 1.00 0.21 O ATOM 949 CB THR A 67 -2.421 -2.051 -6.760 1.00 0.17 C ATOM 950 OG1 THR A 67 -3.565 -2.171 -7.616 1.00 0.22 O ATOM 951 CG2 THR A 67 -1.635 -0.796 -7.122 1.00 0.19 C ATOM 0 H THR A 67 -3.160 -4.368 -6.088 1.00 0.14 H new ATOM 0 HA THR A 67 -1.206 -3.389 -7.913 1.00 0.15 H new ATOM 0 HB THR A 67 -2.754 -1.966 -5.725 1.00 0.17 H new ATOM 0 HG1 THR A 67 -4.190 -2.825 -7.238 1.00 0.22 H new ATOM 0 HG21 THR A 67 -2.281 0.077 -7.031 1.00 0.19 H new ATOM 0 HG22 THR A 67 -0.786 -0.691 -6.447 1.00 0.19 H new ATOM 0 HG23 THR A 67 -1.275 -0.875 -8.148 1.00 0.19 H new ATOM 959 N LEU A 68 -0.578 -3.217 -4.658 1.00 0.17 N ATOM 960 CA LEU A 68 0.469 -3.052 -3.656 1.00 0.20 C ATOM 961 C LEU A 68 1.677 -3.906 -3.971 1.00 0.20 C ATOM 962 O LEU A 68 2.781 -3.400 -4.153 1.00 0.23 O ATOM 963 CB LEU A 68 -0.025 -3.476 -2.279 1.00 0.30 C ATOM 964 CG LEU A 68 -1.272 -2.784 -1.766 1.00 0.79 C ATOM 965 CD1 LEU A 68 -1.794 -3.533 -0.554 1.00 1.38 C ATOM 966 CD2 LEU A 68 -0.978 -1.333 -1.424 1.00 1.40 C ATOM 0 H LEU A 68 -1.505 -3.387 -4.267 1.00 0.17 H new ATOM 0 HA LEU A 68 0.738 -1.996 -3.666 1.00 0.20 H new ATOM 0 HB2 LEU A 68 -0.214 -4.549 -2.300 1.00 0.30 H new ATOM 0 HB3 LEU A 68 0.778 -3.308 -1.562 1.00 0.30 H new ATOM 0 HG LEU A 68 -2.035 -2.789 -2.544 1.00 0.79 H new ATOM 0 HD11 LEU A 68 -2.691 -3.040 -0.180 1.00 1.38 H new ATOM 0 HD12 LEU A 68 -2.034 -4.558 -0.835 1.00 1.38 H new ATOM 0 HD13 LEU A 68 -1.032 -3.540 0.226 1.00 1.38 H new ATOM 0 HD21 LEU A 68 -1.886 -0.854 -1.058 1.00 1.40 H new ATOM 0 HD22 LEU A 68 -0.209 -1.290 -0.653 1.00 1.40 H new ATOM 0 HD23 LEU A 68 -0.628 -0.813 -2.316 1.00 1.40 H new ATOM 978 N THR A 69 1.451 -5.207 -4.034 1.00 0.22 N ATOM 979 CA THR A 69 2.531 -6.158 -4.185 1.00 0.25 C ATOM 980 C THR A 69 3.241 -5.978 -5.519 1.00 0.25 C ATOM 981 O THR A 69 4.408 -6.335 -5.662 1.00 0.33 O ATOM 982 CB THR A 69 2.021 -7.607 -4.060 1.00 0.34 C ATOM 983 OG1 THR A 69 3.129 -8.504 -3.954 1.00 1.01 O ATOM 984 CG2 THR A 69 1.159 -7.997 -5.257 1.00 0.65 C ATOM 0 H THR A 69 0.523 -5.627 -3.982 1.00 0.22 H new ATOM 0 HA THR A 69 3.242 -5.966 -3.381 1.00 0.25 H new ATOM 0 HB THR A 69 1.407 -7.672 -3.162 1.00 0.34 H new ATOM 0 HG1 THR A 69 2.799 -9.423 -3.873 1.00 1.01 H new ATOM 0 HG21 THR A 69 0.815 -9.024 -5.138 1.00 0.65 H new ATOM 0 HG22 THR A 69 0.298 -7.331 -5.318 1.00 0.65 H new ATOM 0 HG23 THR A 69 1.747 -7.915 -6.171 1.00 0.65 H new ATOM 992 N HIS A 70 2.540 -5.424 -6.496 1.00 0.21 N ATOM 993 CA HIS A 70 3.134 -5.164 -7.789 1.00 0.22 C ATOM 994 C HIS A 70 4.102 -3.999 -7.698 1.00 0.21 C ATOM 995 O HIS A 70 5.172 -4.031 -8.283 1.00 0.28 O ATOM 996 CB HIS A 70 2.046 -4.863 -8.826 1.00 0.24 C ATOM 997 CG HIS A 70 2.566 -4.679 -10.220 1.00 0.30 C ATOM 998 ND1 HIS A 70 2.683 -5.710 -11.125 1.00 0.39 N ATOM 999 CD2 HIS A 70 3.003 -3.569 -10.860 1.00 0.34 C ATOM 1000 CE1 HIS A 70 3.170 -5.244 -12.260 1.00 0.45 C ATOM 1001 NE2 HIS A 70 3.372 -3.946 -12.126 1.00 0.41 N ATOM 0 H HIS A 70 1.562 -5.148 -6.414 1.00 0.21 H new ATOM 0 HA HIS A 70 3.681 -6.053 -8.103 1.00 0.22 H new ATOM 0 HB2 HIS A 70 1.322 -5.677 -8.824 1.00 0.24 H new ATOM 0 HB3 HIS A 70 1.512 -3.961 -8.526 1.00 0.24 H new ATOM 0 HD2 HIS A 70 3.052 -2.571 -10.450 1.00 0.34 H new ATOM 0 HE1 HIS A 70 3.369 -5.826 -13.148 1.00 0.45 H new ATOM 0 HE2 HIS A 70 3.742 -3.325 -12.846 1.00 0.41 H new ATOM 1010 N ASN A 71 3.711 -2.974 -6.963 1.00 0.19 N ATOM 1011 CA ASN A 71 4.520 -1.769 -6.845 1.00 0.22 C ATOM 1012 C ASN A 71 5.605 -1.901 -5.790 1.00 0.20 C ATOM 1013 O ASN A 71 6.561 -1.127 -5.781 1.00 0.25 O ATOM 1014 CB ASN A 71 3.643 -0.572 -6.534 1.00 0.32 C ATOM 1015 CG ASN A 71 2.732 -0.222 -7.689 1.00 0.61 C ATOM 1016 OD1 ASN A 71 3.085 0.566 -8.566 1.00 1.44 O ATOM 1017 ND2 ASN A 71 1.562 -0.819 -7.702 1.00 0.22 N ATOM 0 H ASN A 71 2.837 -2.949 -6.437 1.00 0.19 H new ATOM 0 HA ASN A 71 5.013 -1.622 -7.806 1.00 0.22 H new ATOM 0 HB2 ASN A 71 3.042 -0.783 -5.649 1.00 0.32 H new ATOM 0 HB3 ASN A 71 4.272 0.286 -6.295 1.00 0.32 H new ATOM 0 HD21 ASN A 71 0.905 -0.636 -8.460 1.00 0.22 H new ATOM 0 HD22 ASN A 71 1.311 -1.465 -6.954 1.00 0.22 H new ATOM 1024 N THR A 72 5.466 -2.872 -4.901 1.00 0.18 N ATOM 1025 CA THR A 72 6.413 -3.035 -3.826 1.00 0.19 C ATOM 1026 C THR A 72 7.201 -4.316 -3.968 1.00 0.23 C ATOM 1027 O THR A 72 8.183 -4.518 -3.265 1.00 0.25 O ATOM 1028 CB THR A 72 5.699 -3.012 -2.476 1.00 0.19 C ATOM 1029 OG1 THR A 72 4.716 -4.057 -2.438 1.00 0.21 O ATOM 1030 CG2 THR A 72 5.016 -1.663 -2.272 1.00 0.16 C ATOM 0 H THR A 72 4.707 -3.553 -4.908 1.00 0.18 H new ATOM 0 HA THR A 72 7.112 -2.200 -3.877 1.00 0.19 H new ATOM 0 HB THR A 72 6.429 -3.167 -1.682 1.00 0.19 H new ATOM 0 HG1 THR A 72 3.925 -3.780 -2.945 1.00 0.21 H new ATOM 0 HG21 THR A 72 4.509 -1.654 -1.307 1.00 0.16 H new ATOM 0 HG22 THR A 72 5.763 -0.870 -2.297 1.00 0.16 H new ATOM 0 HG23 THR A 72 4.287 -1.500 -3.066 1.00 0.16 H new ATOM 1038 N GLY A 73 6.751 -5.196 -4.852 1.00 0.27 N ATOM 1039 CA GLY A 73 7.558 -6.346 -5.206 1.00 0.35 C ATOM 1040 C GLY A 73 7.500 -7.435 -4.172 1.00 0.39 C ATOM 1041 O GLY A 73 8.280 -8.389 -4.202 1.00 0.46 O ATOM 0 H GLY A 73 5.850 -5.135 -5.326 1.00 0.27 H new ATOM 0 HA2 GLY A 73 7.220 -6.741 -6.164 1.00 0.35 H new ATOM 0 HA3 GLY A 73 8.593 -6.031 -5.339 1.00 0.35 H new ATOM 1137 N LEU A 80 -4.100 -8.641 3.950 1.00 0.32 N ATOM 1138 CA LEU A 80 -3.296 -7.515 4.384 1.00 0.32 C ATOM 1139 C LEU A 80 -4.176 -6.309 4.689 1.00 0.22 C ATOM 1140 O LEU A 80 -3.779 -5.434 5.447 1.00 0.21 O ATOM 1141 CB LEU A 80 -2.172 -7.160 3.387 1.00 0.43 C ATOM 1142 CG LEU A 80 -2.491 -7.246 1.886 1.00 1.21 C ATOM 1143 CD1 LEU A 80 -3.579 -6.269 1.480 1.00 1.91 C ATOM 1144 CD2 LEU A 80 -1.231 -6.978 1.076 1.00 1.97 C ATOM 0 HA LEU A 80 -2.797 -7.818 5.305 1.00 0.32 H new ATOM 0 HB2 LEU A 80 -1.843 -6.143 3.602 1.00 0.43 H new ATOM 0 HB3 LEU A 80 -1.326 -7.818 3.588 1.00 0.43 H new ATOM 0 HG LEU A 80 -2.857 -8.252 1.683 1.00 1.21 H new ATOM 0 HD11 LEU A 80 -3.773 -6.364 0.412 1.00 1.91 H new ATOM 0 HD12 LEU A 80 -4.491 -6.489 2.035 1.00 1.91 H new ATOM 0 HD13 LEU A 80 -3.256 -5.252 1.702 1.00 1.91 H new ATOM 0 HD21 LEU A 80 -1.462 -7.040 0.013 1.00 1.97 H new ATOM 0 HD22 LEU A 80 -0.854 -5.982 1.308 1.00 1.97 H new ATOM 0 HD23 LEU A 80 -0.473 -7.720 1.326 1.00 1.97 H new ATOM 1156 N ILE A 81 -5.379 -6.271 4.117 1.00 0.18 N ATOM 1157 CA ILE A 81 -6.335 -5.218 4.476 1.00 0.13 C ATOM 1158 C ILE A 81 -6.965 -5.551 5.816 1.00 0.15 C ATOM 1159 O ILE A 81 -7.227 -4.681 6.644 1.00 0.16 O ATOM 1160 CB ILE A 81 -7.467 -5.026 3.434 1.00 0.12 C ATOM 1161 CG1 ILE A 81 -6.916 -4.845 2.044 1.00 0.13 C ATOM 1162 CG2 ILE A 81 -8.267 -3.792 3.749 1.00 0.13 C ATOM 1163 CD1 ILE A 81 -5.852 -3.802 1.992 1.00 0.13 C ATOM 0 H ILE A 81 -5.712 -6.938 3.420 1.00 0.18 H new ATOM 0 HA ILE A 81 -5.770 -4.287 4.515 1.00 0.13 H new ATOM 0 HB ILE A 81 -8.086 -5.922 3.479 1.00 0.12 H new ATOM 0 HG12 ILE A 81 -6.511 -5.793 1.689 1.00 0.13 H new ATOM 0 HG13 ILE A 81 -7.725 -4.571 1.367 1.00 0.13 H new ATOM 0 HG21 ILE A 81 -9.057 -3.672 3.008 1.00 0.13 H new ATOM 0 HG22 ILE A 81 -8.710 -3.889 4.740 1.00 0.13 H new ATOM 0 HG23 ILE A 81 -7.614 -2.920 3.727 1.00 0.13 H new ATOM 0 HD11 ILE A 81 -5.485 -3.707 0.970 1.00 0.13 H new ATOM 0 HD12 ILE A 81 -6.262 -2.847 2.321 1.00 0.13 H new ATOM 0 HD13 ILE A 81 -5.030 -4.088 2.647 1.00 0.13 H new ATOM 1175 N PHE A 82 -7.206 -6.832 6.008 1.00 0.20 N ATOM 1176 CA PHE A 82 -7.788 -7.344 7.230 1.00 0.25 C ATOM 1177 C PHE A 82 -6.843 -7.151 8.420 1.00 0.25 C ATOM 1178 O PHE A 82 -7.286 -6.988 9.558 1.00 0.30 O ATOM 1179 CB PHE A 82 -8.128 -8.821 7.030 1.00 0.32 C ATOM 1180 CG PHE A 82 -9.177 -9.061 5.972 1.00 0.36 C ATOM 1181 CD1 PHE A 82 -10.455 -9.503 6.304 1.00 0.46 C ATOM 1182 CD2 PHE A 82 -8.882 -8.840 4.638 1.00 0.34 C ATOM 1183 CE1 PHE A 82 -11.405 -9.719 5.326 1.00 0.52 C ATOM 1184 CE2 PHE A 82 -9.829 -9.054 3.658 1.00 0.40 C ATOM 1185 CZ PHE A 82 -11.129 -9.513 4.042 1.00 0.49 C ATOM 0 H PHE A 82 -7.002 -7.552 5.315 1.00 0.20 H new ATOM 0 HA PHE A 82 -8.698 -6.788 7.457 1.00 0.25 H new ATOM 0 HB2 PHE A 82 -7.221 -9.361 6.759 1.00 0.32 H new ATOM 0 HB3 PHE A 82 -8.476 -9.237 7.976 1.00 0.32 H new ATOM 0 HD1 PHE A 82 -10.706 -9.679 7.340 1.00 0.46 H new ATOM 0 HD2 PHE A 82 -7.897 -8.495 4.360 1.00 0.34 H new ATOM 0 HE1 PHE A 82 -12.389 -10.061 5.609 1.00 0.52 H new ATOM 0 HE2 PHE A 82 -9.593 -8.878 2.619 1.00 0.40 H new ATOM 0 HZ PHE A 82 -11.884 -9.692 3.291 1.00 0.49 H new ATOM 1195 N ASP A 83 -5.541 -7.168 8.156 1.00 0.23 N ATOM 1196 CA ASP A 83 -4.548 -6.947 9.206 1.00 0.25 C ATOM 1197 C ASP A 83 -4.135 -5.478 9.260 1.00 0.24 C ATOM 1198 O ASP A 83 -3.774 -4.958 10.314 1.00 0.38 O ATOM 1199 CB ASP A 83 -3.314 -7.823 8.979 1.00 0.29 C ATOM 1200 CG ASP A 83 -2.378 -7.822 10.173 1.00 0.34 C ATOM 1201 OD1 ASP A 83 -2.707 -8.466 11.193 1.00 0.48 O ATOM 1202 OD2 ASP A 83 -1.302 -7.190 10.101 1.00 0.47 O ATOM 0 H ASP A 83 -5.148 -7.332 7.229 1.00 0.23 H new ATOM 0 HA ASP A 83 -5.003 -7.220 10.158 1.00 0.25 H new ATOM 0 HB2 ASP A 83 -3.630 -8.845 8.769 1.00 0.29 H new ATOM 0 HB3 ASP A 83 -2.777 -7.469 8.099 1.00 0.29 H new ATOM 1207 N HIS A 84 -4.203 -4.814 8.114 1.00 0.14 N ATOM 1208 CA HIS A 84 -3.830 -3.408 7.998 1.00 0.12 C ATOM 1209 C HIS A 84 -4.978 -2.638 7.357 1.00 0.11 C ATOM 1210 O HIS A 84 -5.071 -2.556 6.136 1.00 0.14 O ATOM 1211 CB HIS A 84 -2.556 -3.259 7.160 1.00 0.14 C ATOM 1212 CG HIS A 84 -1.323 -3.768 7.841 1.00 0.19 C ATOM 1213 ND1 HIS A 84 -0.472 -2.965 8.570 1.00 0.22 N ATOM 1214 CD2 HIS A 84 -0.795 -5.012 7.892 1.00 0.25 C ATOM 1215 CE1 HIS A 84 0.523 -3.693 9.036 1.00 0.27 C ATOM 1216 NE2 HIS A 84 0.353 -4.939 8.640 1.00 0.29 N ATOM 0 H HIS A 84 -4.518 -5.233 7.239 1.00 0.14 H new ATOM 0 HA HIS A 84 -3.632 -3.005 8.991 1.00 0.12 H new ATOM 0 HB2 HIS A 84 -2.687 -3.793 6.219 1.00 0.14 H new ATOM 0 HB3 HIS A 84 -2.415 -2.207 6.913 1.00 0.14 H new ATOM 0 HD2 HIS A 84 -1.202 -5.899 7.429 1.00 0.25 H new ATOM 0 HE1 HIS A 84 1.341 -3.330 9.641 1.00 0.27 H new ATOM 0 HE2 HIS A 84 0.973 -5.720 8.854 1.00 0.29 H new ATOM 1225 N PRO A 85 -5.863 -2.063 8.181 1.00 0.10 N ATOM 1226 CA PRO A 85 -7.153 -1.553 7.720 1.00 0.09 C ATOM 1227 C PRO A 85 -7.158 -0.102 7.228 1.00 0.08 C ATOM 1228 O PRO A 85 -8.222 0.419 6.901 1.00 0.09 O ATOM 1229 CB PRO A 85 -8.001 -1.681 8.980 1.00 0.12 C ATOM 1230 CG PRO A 85 -7.050 -1.403 10.095 1.00 0.14 C ATOM 1231 CD PRO A 85 -5.696 -1.889 9.636 1.00 0.13 C ATOM 0 HA PRO A 85 -7.498 -2.102 6.844 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.828 -0.971 8.976 1.00 0.12 H new ATOM 0 HB3 PRO A 85 -8.436 -2.677 9.067 1.00 0.12 H new ATOM 0 HG2 PRO A 85 -7.022 -0.338 10.325 1.00 0.14 H new ATOM 0 HG3 PRO A 85 -7.359 -1.917 11.005 1.00 0.14 H new ATOM 0 HD2 PRO A 85 -4.912 -1.167 9.866 1.00 0.13 H new ATOM 0 HD3 PRO A 85 -5.420 -2.825 10.122 1.00 0.13 H new ATOM 1239 N THR A 86 -6.012 0.563 7.157 1.00 0.07 N ATOM 1240 CA THR A 86 -5.980 1.928 6.639 1.00 0.07 C ATOM 1241 C THR A 86 -4.867 2.088 5.601 1.00 0.07 C ATOM 1242 O THR A 86 -3.920 1.304 5.600 1.00 0.07 O ATOM 1243 CB THR A 86 -5.767 2.959 7.763 1.00 0.08 C ATOM 1244 OG1 THR A 86 -4.470 2.785 8.349 1.00 0.09 O ATOM 1245 CG2 THR A 86 -6.831 2.841 8.845 1.00 0.09 C ATOM 0 H THR A 86 -5.107 0.190 7.445 1.00 0.07 H new ATOM 0 HA THR A 86 -6.948 2.112 6.173 1.00 0.07 H new ATOM 0 HB THR A 86 -5.844 3.951 7.318 1.00 0.08 H new ATOM 0 HG1 THR A 86 -4.401 3.332 9.159 1.00 0.09 H new ATOM 0 HG21 THR A 86 -6.646 3.585 9.620 1.00 0.09 H new ATOM 0 HG22 THR A 86 -7.815 3.010 8.408 1.00 0.09 H new ATOM 0 HG23 THR A 86 -6.795 1.844 9.284 1.00 0.09 H new ATOM 1253 N PRO A 87 -4.959 3.072 4.677 1.00 0.08 N ATOM 1254 CA PRO A 87 -3.875 3.337 3.721 1.00 0.09 C ATOM 1255 C PRO A 87 -2.557 3.592 4.439 1.00 0.09 C ATOM 1256 O PRO A 87 -1.482 3.242 3.943 1.00 0.11 O ATOM 1257 CB PRO A 87 -4.336 4.577 2.963 1.00 0.09 C ATOM 1258 CG PRO A 87 -5.818 4.590 3.122 1.00 0.09 C ATOM 1259 CD PRO A 87 -6.111 3.963 4.461 1.00 0.08 C ATOM 0 HA PRO A 87 -3.691 2.490 3.060 1.00 0.09 H new ATOM 0 HB2 PRO A 87 -3.886 5.481 3.373 1.00 0.09 H new ATOM 0 HB3 PRO A 87 -4.051 4.527 1.912 1.00 0.09 H new ATOM 0 HG2 PRO A 87 -6.204 5.608 3.078 1.00 0.09 H new ATOM 0 HG3 PRO A 87 -6.299 4.032 2.319 1.00 0.09 H new ATOM 0 HD2 PRO A 87 -6.192 4.713 5.247 1.00 0.08 H new ATOM 0 HD3 PRO A 87 -7.050 3.410 4.450 1.00 0.08 H new ATOM 1267 N HIS A 88 -2.660 4.195 5.619 1.00 0.09 N ATOM 1268 CA HIS A 88 -1.525 4.346 6.513 1.00 0.09 C ATOM 1269 C HIS A 88 -0.968 2.971 6.863 1.00 0.08 C ATOM 1270 O HIS A 88 0.221 2.714 6.713 1.00 0.09 O ATOM 1271 CB HIS A 88 -1.971 5.083 7.783 1.00 0.12 C ATOM 1272 CG HIS A 88 -0.907 5.242 8.826 1.00 0.19 C ATOM 1273 ND1 HIS A 88 0.242 5.978 8.634 1.00 0.28 N ATOM 1274 CD2 HIS A 88 -0.831 4.753 10.085 1.00 0.23 C ATOM 1275 CE1 HIS A 88 0.979 5.929 9.727 1.00 0.33 C ATOM 1276 NE2 HIS A 88 0.351 5.194 10.620 1.00 0.30 N ATOM 0 H HIS A 88 -3.529 4.590 5.978 1.00 0.09 H new ATOM 0 HA HIS A 88 -0.743 4.928 6.024 1.00 0.09 H new ATOM 0 HB2 HIS A 88 -2.336 6.071 7.503 1.00 0.12 H new ATOM 0 HB3 HIS A 88 -2.812 4.545 8.221 1.00 0.12 H new ATOM 0 HD2 HIS A 88 -1.565 4.131 10.577 1.00 0.23 H new ATOM 0 HE1 HIS A 88 1.936 6.411 9.866 1.00 0.33 H new ATOM 0 HE2 HIS A 88 0.690 4.986 11.559 1.00 0.30 H new ATOM 1285 N ALA A 89 -1.861 2.101 7.306 1.00 0.09 N ATOM 1286 CA ALA A 89 -1.525 0.737 7.697 1.00 0.10 C ATOM 1287 C ALA A 89 -0.812 -0.038 6.592 1.00 0.09 C ATOM 1288 O ALA A 89 0.286 -0.551 6.805 1.00 0.10 O ATOM 1289 CB ALA A 89 -2.790 0.007 8.075 1.00 0.12 C ATOM 0 H ALA A 89 -2.852 2.322 7.406 1.00 0.09 H new ATOM 0 HA ALA A 89 -0.839 0.801 8.542 1.00 0.10 H new ATOM 0 HB1 ALA A 89 -2.547 -1.014 8.369 1.00 0.12 H new ATOM 0 HB2 ALA A 89 -3.271 0.520 8.908 1.00 0.12 H new ATOM 0 HB3 ALA A 89 -3.468 -0.013 7.221 1.00 0.12 H new ATOM 1295 N LEU A 90 -1.461 -0.174 5.436 1.00 0.10 N ATOM 1296 CA LEU A 90 -0.861 -0.854 4.289 1.00 0.11 C ATOM 1297 C LEU A 90 0.520 -0.299 3.975 1.00 0.11 C ATOM 1298 O LEU A 90 1.460 -1.050 3.703 1.00 0.12 O ATOM 1299 CB LEU A 90 -1.747 -0.696 3.059 1.00 0.13 C ATOM 1300 CG LEU A 90 -2.910 -1.659 2.916 1.00 0.25 C ATOM 1301 CD1 LEU A 90 -3.417 -1.619 1.494 1.00 0.73 C ATOM 1302 CD2 LEU A 90 -2.549 -3.072 3.322 1.00 0.68 C ATOM 0 H LEU A 90 -2.404 0.178 5.269 1.00 0.10 H new ATOM 0 HA LEU A 90 -0.766 -1.909 4.548 1.00 0.11 H new ATOM 0 HB2 LEU A 90 -2.146 0.318 3.058 1.00 0.13 H new ATOM 0 HB3 LEU A 90 -1.118 -0.792 2.174 1.00 0.13 H new ATOM 0 HG LEU A 90 -3.698 -1.339 3.598 1.00 0.25 H new ATOM 0 HD11 LEU A 90 -4.253 -2.310 1.386 1.00 0.73 H new ATOM 0 HD12 LEU A 90 -3.748 -0.609 1.254 1.00 0.73 H new ATOM 0 HD13 LEU A 90 -2.616 -1.910 0.814 1.00 0.73 H new ATOM 0 HD21 LEU A 90 -3.418 -3.719 3.200 1.00 0.68 H new ATOM 0 HD22 LEU A 90 -1.735 -3.435 2.694 1.00 0.68 H new ATOM 0 HD23 LEU A 90 -2.233 -3.081 4.365 1.00 0.68 H new ATOM 1314 N THR A 91 0.623 1.017 4.008 1.00 0.11 N ATOM 1315 CA THR A 91 1.887 1.695 3.809 1.00 0.12 C ATOM 1316 C THR A 91 2.914 1.233 4.838 1.00 0.12 C ATOM 1317 O THR A 91 4.027 0.841 4.486 1.00 0.13 O ATOM 1318 CB THR A 91 1.685 3.221 3.918 1.00 0.12 C ATOM 1319 OG1 THR A 91 1.009 3.715 2.757 1.00 0.13 O ATOM 1320 CG2 THR A 91 2.999 3.954 4.122 1.00 0.13 C ATOM 0 H THR A 91 -0.166 1.643 4.173 1.00 0.11 H new ATOM 0 HA THR A 91 2.259 1.450 2.814 1.00 0.12 H new ATOM 0 HB THR A 91 1.069 3.410 4.797 1.00 0.12 H new ATOM 0 HG1 THR A 91 0.040 3.664 2.896 1.00 0.13 H new ATOM 0 HG21 THR A 91 2.811 5.025 4.193 1.00 0.13 H new ATOM 0 HG22 THR A 91 3.471 3.606 5.041 1.00 0.13 H new ATOM 0 HG23 THR A 91 3.660 3.757 3.278 1.00 0.13 H new ATOM 1328 N GLN A 92 2.525 1.280 6.105 1.00 0.11 N ATOM 1329 CA GLN A 92 3.352 0.804 7.194 1.00 0.12 C ATOM 1330 C GLN A 92 3.829 -0.623 6.947 1.00 0.13 C ATOM 1331 O GLN A 92 4.983 -0.962 7.213 1.00 0.16 O ATOM 1332 CB GLN A 92 2.542 0.902 8.461 1.00 0.12 C ATOM 1333 CG GLN A 92 2.272 2.341 8.818 1.00 0.16 C ATOM 1334 CD GLN A 92 3.497 3.068 9.333 1.00 0.47 C ATOM 1335 OE1 GLN A 92 4.237 3.689 8.567 1.00 1.42 O ATOM 1336 NE2 GLN A 92 3.718 2.999 10.633 1.00 1.06 N ATOM 0 H GLN A 92 1.623 1.652 6.402 1.00 0.11 H new ATOM 0 HA GLN A 92 4.250 1.416 7.277 1.00 0.12 H new ATOM 0 HB2 GLN A 92 1.598 0.371 8.336 1.00 0.12 H new ATOM 0 HB3 GLN A 92 3.076 0.415 9.277 1.00 0.12 H new ATOM 0 HG2 GLN A 92 1.891 2.861 7.939 1.00 0.16 H new ATOM 0 HG3 GLN A 92 1.489 2.380 9.575 1.00 0.16 H new ATOM 0 HE21 GLN A 92 3.080 2.474 11.232 1.00 1.06 H new ATOM 0 HE22 GLN A 92 4.526 3.471 11.039 1.00 1.06 H new ATOM 1345 N HIS A 93 2.931 -1.439 6.408 1.00 0.14 N ATOM 1346 CA HIS A 93 3.244 -2.814 6.052 1.00 0.17 C ATOM 1347 C HIS A 93 4.376 -2.874 5.029 1.00 0.19 C ATOM 1348 O HIS A 93 5.405 -3.481 5.287 1.00 0.21 O ATOM 1349 CB HIS A 93 1.989 -3.519 5.510 1.00 0.20 C ATOM 1350 CG HIS A 93 2.244 -4.860 4.880 1.00 0.27 C ATOM 1351 ND1 HIS A 93 2.516 -5.998 5.606 1.00 0.31 N ATOM 1352 CD2 HIS A 93 2.262 -5.236 3.576 1.00 0.36 C ATOM 1353 CE1 HIS A 93 2.689 -7.015 4.782 1.00 0.38 C ATOM 1354 NE2 HIS A 93 2.541 -6.580 3.545 1.00 0.41 N ATOM 0 H HIS A 93 1.969 -1.166 6.207 1.00 0.14 H new ATOM 0 HA HIS A 93 3.579 -3.332 6.951 1.00 0.17 H new ATOM 0 HB2 HIS A 93 1.279 -3.646 6.327 1.00 0.20 H new ATOM 0 HB3 HIS A 93 1.515 -2.871 4.773 1.00 0.20 H new ATOM 0 HD2 HIS A 93 2.089 -4.597 2.722 1.00 0.36 H new ATOM 0 HE1 HIS A 93 2.914 -8.031 5.071 1.00 0.38 H new ATOM 0 HE2 HIS A 93 2.621 -7.150 2.703 1.00 0.41 H new ATOM 1363 N LEU A 94 4.193 -2.237 3.880 1.00 0.18 N ATOM 1364 CA LEU A 94 5.168 -2.336 2.801 1.00 0.21 C ATOM 1365 C LEU A 94 6.423 -1.527 3.094 1.00 0.22 C ATOM 1366 O LEU A 94 7.464 -1.792 2.519 1.00 0.31 O ATOM 1367 CB LEU A 94 4.541 -1.868 1.492 1.00 0.19 C ATOM 1368 CG LEU A 94 3.295 -2.646 1.070 1.00 0.21 C ATOM 1369 CD1 LEU A 94 2.520 -1.891 0.019 1.00 0.21 C ATOM 1370 CD2 LEU A 94 3.668 -4.025 0.542 1.00 0.27 C ATOM 0 H LEU A 94 3.385 -1.650 3.671 1.00 0.18 H new ATOM 0 HA LEU A 94 5.463 -3.382 2.715 1.00 0.21 H new ATOM 0 HB2 LEU A 94 4.281 -0.814 1.585 1.00 0.19 H new ATOM 0 HB3 LEU A 94 5.286 -1.943 0.700 1.00 0.19 H new ATOM 0 HG LEU A 94 2.667 -2.766 1.953 1.00 0.21 H new ATOM 0 HD11 LEU A 94 1.638 -2.465 -0.265 1.00 0.21 H new ATOM 0 HD12 LEU A 94 2.211 -0.925 0.418 1.00 0.21 H new ATOM 0 HD13 LEU A 94 3.150 -1.737 -0.857 1.00 0.21 H new ATOM 0 HD21 LEU A 94 2.764 -4.559 0.248 1.00 0.27 H new ATOM 0 HD22 LEU A 94 4.324 -3.919 -0.322 1.00 0.27 H new ATOM 0 HD23 LEU A 94 4.184 -4.586 1.322 1.00 0.27 H new ATOM 1382 N HIS A 95 6.331 -0.552 3.986 1.00 0.18 N ATOM 1383 CA HIS A 95 7.514 0.208 4.387 1.00 0.20 C ATOM 1384 C HIS A 95 8.395 -0.686 5.239 1.00 0.26 C ATOM 1385 O HIS A 95 9.585 -0.853 4.971 1.00 0.39 O ATOM 1386 CB HIS A 95 7.121 1.472 5.170 1.00 0.20 C ATOM 1387 CG HIS A 95 8.273 2.390 5.483 1.00 0.25 C ATOM 1388 ND1 HIS A 95 8.952 2.351 6.679 1.00 0.37 N ATOM 1389 CD2 HIS A 95 8.853 3.389 4.760 1.00 0.26 C ATOM 1390 CE1 HIS A 95 9.890 3.275 6.686 1.00 0.43 C ATOM 1391 NE2 HIS A 95 9.855 3.920 5.535 1.00 0.36 N ATOM 0 H HIS A 95 5.464 -0.268 4.443 1.00 0.18 H new ATOM 0 HA HIS A 95 8.055 0.529 3.497 1.00 0.20 H new ATOM 0 HB2 HIS A 95 6.377 2.024 4.596 1.00 0.20 H new ATOM 0 HB3 HIS A 95 6.645 1.173 6.104 1.00 0.20 H new ATOM 0 HD1 HIS A 95 8.758 1.705 7.444 1.00 0.37 H new ATOM 0 HD2 HIS A 95 8.577 3.704 3.765 1.00 0.26 H new ATOM 0 HE1 HIS A 95 10.574 3.472 7.498 1.00 0.43 H new ATOM 1400 N THR A 96 7.791 -1.259 6.268 1.00 0.22 N ATOM 1401 CA THR A 96 8.435 -2.231 7.110 1.00 0.27 C ATOM 1402 C THR A 96 8.904 -3.453 6.311 1.00 0.32 C ATOM 1403 O THR A 96 10.049 -3.880 6.437 1.00 0.40 O ATOM 1404 CB THR A 96 7.451 -2.645 8.224 1.00 0.35 C ATOM 1405 OG1 THR A 96 7.587 -1.782 9.360 1.00 0.62 O ATOM 1406 CG2 THR A 96 7.641 -4.084 8.633 1.00 0.31 C ATOM 0 H THR A 96 6.829 -1.054 6.538 1.00 0.22 H new ATOM 0 HA THR A 96 9.327 -1.785 7.550 1.00 0.27 H new ATOM 0 HB THR A 96 6.442 -2.547 7.822 1.00 0.35 H new ATOM 0 HG1 THR A 96 6.955 -2.057 10.057 1.00 0.62 H new ATOM 0 HG21 THR A 96 6.929 -4.336 9.419 1.00 0.31 H new ATOM 0 HG22 THR A 96 7.475 -4.732 7.772 1.00 0.31 H new ATOM 0 HG23 THR A 96 8.656 -4.226 9.004 1.00 0.31 H new ATOM 1414 N ARG A 97 8.029 -4.004 5.478 1.00 0.34 N ATOM 1415 CA ARG A 97 8.343 -5.232 4.767 1.00 0.45 C ATOM 1416 C ARG A 97 9.330 -5.010 3.633 1.00 0.57 C ATOM 1417 O ARG A 97 10.008 -5.937 3.212 1.00 0.67 O ATOM 1418 CB ARG A 97 7.079 -5.888 4.243 1.00 0.58 C ATOM 1419 CG ARG A 97 6.210 -6.449 5.337 1.00 1.52 C ATOM 1420 CD ARG A 97 6.981 -7.321 6.308 1.00 2.27 C ATOM 1421 NE ARG A 97 7.743 -8.389 5.657 1.00 3.09 N ATOM 1422 CZ ARG A 97 7.510 -9.693 5.830 1.00 3.77 C ATOM 1423 NH1 ARG A 97 6.443 -10.102 6.503 1.00 3.78 N ATOM 1424 NH2 ARG A 97 8.344 -10.587 5.314 1.00 4.68 N ATOM 0 H ARG A 97 7.104 -3.622 5.281 1.00 0.34 H new ATOM 0 HA ARG A 97 8.820 -5.899 5.486 1.00 0.45 H new ATOM 0 HB2 ARG A 97 6.507 -5.157 3.671 1.00 0.58 H new ATOM 0 HB3 ARG A 97 7.350 -6.689 3.555 1.00 0.58 H new ATOM 0 HG2 ARG A 97 5.745 -5.628 5.883 1.00 1.52 H new ATOM 0 HG3 ARG A 97 5.404 -7.033 4.892 1.00 1.52 H new ATOM 0 HD2 ARG A 97 7.665 -6.695 6.881 1.00 2.27 H new ATOM 0 HD3 ARG A 97 6.283 -7.765 7.018 1.00 2.27 H new ATOM 0 HE ARG A 97 8.501 -8.119 5.030 1.00 3.09 H new ATOM 0 HH11 ARG A 97 5.793 -9.419 6.893 1.00 3.78 H new ATOM 0 HH12 ARG A 97 6.272 -11.099 6.631 1.00 3.78 H new ATOM 0 HH21 ARG A 97 9.161 -10.278 4.787 1.00 4.68 H new ATOM 0 HH22 ARG A 97 8.168 -11.583 5.445 1.00 4.68 H new