USER MOD reduce.3.24.130724 H: found=0, std=0, add=555, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 553 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 18 HIS : no HD1:sc= -0.0154 X(o=-7,f=-7) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -6.63! C(o=-7!,f=-7.9!) USER MOD Set 1.3: A 53 ASN : amide:sc= -0.353 K(o=-7,f=-8.5!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN :FLIP amide:sc= -0.0789 F(o=-1,f=-0.079) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.21 X(o=-0.21,f=-0.43) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.568 K(o=-0.57,f=-1.9) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 20:sc= 0.699 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 GLN : amide:sc= -0.0419 X(o=-0.042,f=-0.23) USER MOD Single : A 66 GLN : amide:sc= -0.13 K(o=-0.13,f=-1.6!) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N MET A 9 -12.716 -5.190 4.696 1.00 1.18 N ATOM 59 CA MET A 9 -13.000 -6.557 4.275 1.00 0.82 C ATOM 60 C MET A 9 -12.570 -6.769 2.832 1.00 0.72 C ATOM 61 O MET A 9 -13.170 -7.555 2.099 1.00 0.97 O ATOM 62 CB MET A 9 -14.489 -6.854 4.429 1.00 1.08 C ATOM 63 CG MET A 9 -14.770 -8.353 4.394 1.00 1.61 C ATOM 64 SD MET A 9 -15.793 -8.897 5.772 1.00 2.27 S ATOM 65 CE MET A 9 -17.402 -9.027 4.973 1.00 2.82 C ATOM 0 HA MET A 9 -12.435 -7.241 4.909 1.00 0.82 H new ATOM 0 HB2 MET A 9 -14.848 -6.438 5.370 1.00 1.08 H new ATOM 0 HB3 MET A 9 -15.043 -6.361 3.631 1.00 1.08 H new ATOM 0 HG2 MET A 9 -15.266 -8.604 3.456 1.00 1.61 H new ATOM 0 HG3 MET A 9 -13.825 -8.897 4.411 1.00 1.61 H new ATOM 0 HE1 MET A 9 -18.144 -9.355 5.701 1.00 2.82 H new ATOM 0 HE2 MET A 9 -17.690 -8.054 4.574 1.00 2.82 H new ATOM 0 HE3 MET A 9 -17.347 -9.750 4.160 1.00 2.82 H new ATOM 75 N ASP A 10 -11.519 -6.064 2.437 1.00 0.49 N ATOM 76 CA ASP A 10 -10.983 -6.168 1.083 1.00 0.42 C ATOM 77 C ASP A 10 -9.474 -5.964 1.106 1.00 0.38 C ATOM 78 O ASP A 10 -8.987 -4.922 1.546 1.00 0.54 O ATOM 79 CB ASP A 10 -11.637 -5.128 0.178 1.00 0.44 C ATOM 80 CG ASP A 10 -12.269 -5.804 -1.032 1.00 0.86 C ATOM 81 OD1 ASP A 10 -11.657 -6.750 -1.572 1.00 1.55 O ATOM 82 OD2 ASP A 10 -13.375 -5.388 -1.436 1.00 1.53 O ATOM 0 H ASP A 10 -11.017 -5.410 3.037 1.00 0.49 H new ATOM 0 HA ASP A 10 -11.202 -7.161 0.691 1.00 0.42 H new ATOM 0 HB2 ASP A 10 -12.396 -4.578 0.734 1.00 0.44 H new ATOM 0 HB3 ASP A 10 -10.893 -4.402 -0.150 1.00 0.44 H new ATOM 87 N TYR A 11 -8.735 -6.966 0.643 1.00 0.40 N ATOM 88 CA TYR A 11 -7.279 -6.890 0.629 1.00 0.37 C ATOM 89 C TYR A 11 -6.725 -7.091 -0.776 1.00 0.34 C ATOM 90 O TYR A 11 -7.360 -7.707 -1.631 1.00 0.38 O ATOM 91 CB TYR A 11 -6.696 -7.945 1.564 1.00 0.42 C ATOM 92 CG TYR A 11 -6.981 -9.355 1.109 1.00 0.48 C ATOM 93 CD1 TYR A 11 -6.210 -9.935 0.117 1.00 0.57 C ATOM 94 CD2 TYR A 11 -8.015 -10.076 1.682 1.00 0.54 C ATOM 95 CE1 TYR A 11 -6.471 -11.228 -0.300 1.00 0.67 C ATOM 96 CE2 TYR A 11 -8.275 -11.369 1.265 1.00 0.63 C ATOM 97 CZ TYR A 11 -7.504 -11.940 0.278 1.00 0.67 C ATOM 98 OH TYR A 11 -7.760 -13.225 -0.140 1.00 0.78 O ATOM 0 H TYR A 11 -9.118 -7.836 0.274 1.00 0.40 H new ATOM 0 HA TYR A 11 -6.992 -5.895 0.969 1.00 0.37 H new ATOM 0 HB2 TYR A 11 -5.618 -7.803 1.636 1.00 0.42 H new ATOM 0 HB3 TYR A 11 -7.104 -7.802 2.564 1.00 0.42 H new ATOM 0 HD1 TYR A 11 -5.402 -9.377 -0.333 1.00 0.57 H new ATOM 0 HD2 TYR A 11 -8.620 -9.628 2.456 1.00 0.54 H new ATOM 0 HE1 TYR A 11 -5.869 -11.679 -1.075 1.00 0.67 H new ATOM 0 HE2 TYR A 11 -9.082 -11.930 1.713 1.00 0.63 H new ATOM 0 HH TYR A 11 -8.517 -13.589 0.365 1.00 0.78 H new ATOM 108 N VAL A 12 -5.524 -6.568 -0.993 1.00 0.34 N ATOM 109 CA VAL A 12 -4.841 -6.673 -2.276 1.00 0.34 C ATOM 110 C VAL A 12 -3.362 -6.375 -2.082 1.00 0.35 C ATOM 111 O VAL A 12 -2.971 -5.817 -1.059 1.00 0.51 O ATOM 112 CB VAL A 12 -5.450 -5.698 -3.279 1.00 0.38 C ATOM 113 CG1 VAL A 12 -5.425 -4.274 -2.730 1.00 0.52 C ATOM 114 CG2 VAL A 12 -4.721 -5.774 -4.618 1.00 0.81 C ATOM 0 H VAL A 12 -4.996 -6.059 -0.284 1.00 0.34 H new ATOM 0 HA VAL A 12 -4.957 -7.684 -2.667 1.00 0.34 H new ATOM 0 HB VAL A 12 -6.490 -5.982 -3.442 1.00 0.38 H new ATOM 0 HG11 VAL A 12 -5.864 -3.595 -3.461 1.00 0.52 H new ATOM 0 HG12 VAL A 12 -5.999 -4.231 -1.804 1.00 0.52 H new ATOM 0 HG13 VAL A 12 -4.395 -3.978 -2.533 1.00 0.52 H new ATOM 0 HG21 VAL A 12 -5.172 -5.071 -5.318 1.00 0.81 H new ATOM 0 HG22 VAL A 12 -3.670 -5.521 -4.475 1.00 0.81 H new ATOM 0 HG23 VAL A 12 -4.800 -6.785 -5.018 1.00 0.81 H new ATOM 124 N GLU A 13 -2.535 -6.752 -3.049 1.00 0.49 N ATOM 125 CA GLU A 13 -1.098 -6.515 -2.942 1.00 0.54 C ATOM 126 C GLU A 13 -0.525 -6.000 -4.255 1.00 0.50 C ATOM 127 O GLU A 13 -0.949 -6.411 -5.336 1.00 0.60 O ATOM 128 CB GLU A 13 -0.388 -7.802 -2.532 1.00 0.67 C ATOM 129 CG GLU A 13 -0.518 -8.880 -3.602 1.00 1.05 C ATOM 130 CD GLU A 13 -0.235 -10.253 -3.007 1.00 1.43 C ATOM 131 OE1 GLU A 13 -1.117 -10.792 -2.308 1.00 1.97 O ATOM 132 OE2 GLU A 13 0.871 -10.786 -3.241 1.00 2.05 O ATOM 0 H GLU A 13 -2.828 -7.218 -3.908 1.00 0.49 H new ATOM 0 HA GLU A 13 -0.935 -5.753 -2.180 1.00 0.54 H new ATOM 0 HB2 GLU A 13 0.666 -7.594 -2.350 1.00 0.67 H new ATOM 0 HB3 GLU A 13 -0.807 -8.167 -1.594 1.00 0.67 H new ATOM 0 HG2 GLU A 13 -1.521 -8.860 -4.027 1.00 1.05 H new ATOM 0 HG3 GLU A 13 0.178 -8.679 -4.417 1.00 1.05 H new ATOM 139 N ILE A 14 0.447 -5.098 -4.150 1.00 0.48 N ATOM 140 CA ILE A 14 1.094 -4.519 -5.322 1.00 0.49 C ATOM 141 C ILE A 14 2.578 -4.868 -5.334 1.00 0.48 C ATOM 142 O ILE A 14 3.221 -4.929 -4.285 1.00 0.43 O ATOM 143 CB ILE A 14 0.916 -3.004 -5.324 1.00 0.52 C ATOM 144 CG1 ILE A 14 1.295 -2.413 -3.967 1.00 0.51 C ATOM 145 CG2 ILE A 14 -0.517 -2.628 -5.690 1.00 0.64 C ATOM 146 CD1 ILE A 14 2.185 -1.183 -4.123 1.00 0.63 C ATOM 0 H ILE A 14 0.805 -4.751 -3.260 1.00 0.48 H new ATOM 0 HA ILE A 14 0.629 -4.933 -6.217 1.00 0.49 H new ATOM 0 HB ILE A 14 1.583 -2.586 -6.078 1.00 0.52 H new ATOM 0 HG12 ILE A 14 0.391 -2.143 -3.421 1.00 0.51 H new ATOM 0 HG13 ILE A 14 1.813 -3.166 -3.373 1.00 0.51 H new ATOM 0 HG21 ILE A 14 -0.621 -1.543 -5.685 1.00 0.64 H new ATOM 0 HG22 ILE A 14 -0.751 -3.011 -6.683 1.00 0.64 H new ATOM 0 HG23 ILE A 14 -1.204 -3.061 -4.963 1.00 0.64 H new ATOM 0 HD11 ILE A 14 2.436 -0.788 -3.138 1.00 0.63 H new ATOM 0 HD12 ILE A 14 3.100 -1.460 -4.647 1.00 0.63 H new ATOM 0 HD13 ILE A 14 1.656 -0.421 -4.696 1.00 0.63 H new ATOM 158 N ASN A 15 3.118 -5.099 -6.527 1.00 0.59 N ATOM 159 CA ASN A 15 4.526 -5.447 -6.678 1.00 0.62 C ATOM 160 C ASN A 15 5.402 -4.202 -6.600 1.00 0.60 C ATOM 161 O ASN A 15 5.059 -3.151 -7.141 1.00 0.78 O ATOM 162 CB ASN A 15 4.748 -6.154 -8.012 1.00 0.79 C ATOM 163 CG ASN A 15 5.862 -7.185 -7.885 1.00 1.31 C ATOM 164 OD1 ASN A 15 5.486 -8.433 -7.625 1.00 2.20 O flip ATOM 165 ND2 ASN A 15 7.042 -6.861 -8.019 1.00 1.54 N flip ATOM 0 H ASN A 15 2.600 -5.051 -7.404 1.00 0.59 H new ATOM 0 HA ASN A 15 4.804 -6.117 -5.864 1.00 0.62 H new ATOM 0 HB2 ASN A 15 3.827 -6.642 -8.331 1.00 0.79 H new ATOM 0 HB3 ASN A 15 5.005 -5.424 -8.780 1.00 0.79 H new ATOM 0 HD21 ASN A 15 7.285 -5.891 -8.218 1.00 1.54 H new ATOM 0 HD22 ASN A 15 7.777 -7.563 -7.931 1.00 1.54 H new ATOM 172 N ILE A 16 6.540 -4.332 -5.925 1.00 0.49 N ATOM 173 CA ILE A 16 7.477 -3.224 -5.773 1.00 0.49 C ATOM 174 C ILE A 16 8.903 -3.703 -6.028 1.00 0.56 C ATOM 175 O ILE A 16 9.218 -4.876 -5.831 1.00 0.66 O ATOM 176 CB ILE A 16 7.361 -2.630 -4.370 1.00 0.48 C ATOM 177 CG1 ILE A 16 5.965 -2.053 -4.146 1.00 0.63 C ATOM 178 CG2 ILE A 16 8.422 -1.557 -4.133 1.00 0.58 C ATOM 179 CD1 ILE A 16 5.606 -1.018 -5.210 1.00 0.84 C ATOM 0 H ILE A 16 6.836 -5.197 -5.473 1.00 0.49 H new ATOM 0 HA ILE A 16 7.233 -2.452 -6.503 1.00 0.49 H new ATOM 0 HB ILE A 16 7.528 -3.434 -3.653 1.00 0.48 H new ATOM 0 HG12 ILE A 16 5.231 -2.859 -4.160 1.00 0.63 H new ATOM 0 HG13 ILE A 16 5.915 -1.593 -3.159 1.00 0.63 H new ATOM 0 HG21 ILE A 16 8.313 -1.154 -3.126 1.00 0.58 H new ATOM 0 HG22 ILE A 16 9.414 -1.995 -4.243 1.00 0.58 H new ATOM 0 HG23 ILE A 16 8.297 -0.755 -4.860 1.00 0.58 H new ATOM 0 HD11 ILE A 16 4.606 -0.630 -5.017 1.00 0.84 H new ATOM 0 HD12 ILE A 16 6.325 -0.199 -5.179 1.00 0.84 H new ATOM 0 HD13 ILE A 16 5.631 -1.485 -6.195 1.00 0.84 H new ATOM 191 N ASP A 17 9.761 -2.788 -6.467 1.00 0.63 N ATOM 192 CA ASP A 17 11.153 -3.120 -6.750 1.00 0.75 C ATOM 193 C ASP A 17 11.975 -3.129 -5.469 1.00 1.00 C ATOM 194 O ASP A 17 12.394 -4.187 -4.997 1.00 1.75 O ATOM 195 CB ASP A 17 11.741 -2.115 -7.735 1.00 1.27 C ATOM 196 CG ASP A 17 12.451 -2.840 -8.871 1.00 1.63 C ATOM 197 OD1 ASP A 17 13.289 -3.720 -8.582 1.00 2.21 O ATOM 198 OD2 ASP A 17 12.167 -2.529 -10.047 1.00 2.16 O ATOM 0 H ASP A 17 9.517 -1.812 -6.634 1.00 0.63 H new ATOM 0 HA ASP A 17 11.185 -4.116 -7.191 1.00 0.75 H new ATOM 0 HB2 ASP A 17 10.949 -1.483 -8.137 1.00 1.27 H new ATOM 0 HB3 ASP A 17 12.442 -1.458 -7.220 1.00 1.27 H new ATOM 203 N HIS A 18 12.208 -1.946 -4.908 1.00 1.27 N ATOM 204 CA HIS A 18 12.987 -1.824 -3.682 1.00 1.85 C ATOM 205 C HIS A 18 13.065 -0.370 -3.237 1.00 1.32 C ATOM 206 O HIS A 18 12.657 0.534 -3.965 1.00 2.00 O ATOM 207 CB HIS A 18 14.392 -2.370 -3.906 1.00 2.83 C ATOM 208 CG HIS A 18 14.952 -3.058 -2.701 1.00 3.48 C ATOM 209 ND1 HIS A 18 16.121 -2.678 -2.094 1.00 4.01 N ATOM 210 CD2 HIS A 18 14.510 -4.117 -1.975 1.00 4.16 C ATOM 211 CE1 HIS A 18 16.389 -3.446 -1.063 1.00 4.73 C ATOM 212 NE2 HIS A 18 15.421 -4.342 -0.959 1.00 4.84 N ATOM 0 H HIS A 18 11.869 -1.060 -5.283 1.00 1.27 H new ATOM 0 HA HIS A 18 12.494 -2.401 -2.900 1.00 1.85 H new ATOM 0 HB2 HIS A 18 14.375 -3.070 -4.742 1.00 2.83 H new ATOM 0 HB3 HIS A 18 15.053 -1.551 -4.190 1.00 2.83 H new ATOM 0 HD2 HIS A 18 13.608 -4.682 -2.158 1.00 4.16 H new ATOM 0 HE1 HIS A 18 17.248 -3.361 -0.414 1.00 4.73 H new ATOM 0 HE2 HIS A 18 15.358 -5.073 -0.251 1.00 4.84 H new ATOM 220 N LYS A 19 13.592 -0.155 -2.035 1.00 0.82 N ATOM 221 CA LYS A 19 13.729 1.189 -1.479 1.00 0.84 C ATOM 222 C LYS A 19 12.359 1.806 -1.198 1.00 0.77 C ATOM 223 O LYS A 19 12.244 3.018 -1.022 1.00 1.13 O ATOM 224 CB LYS A 19 14.510 2.077 -2.444 1.00 1.47 C ATOM 225 CG LYS A 19 15.980 2.181 -2.046 1.00 1.97 C ATOM 226 CD LYS A 19 16.770 3.039 -3.033 1.00 2.72 C ATOM 227 CE LYS A 19 18.039 3.603 -2.399 1.00 3.37 C ATOM 228 NZ LYS A 19 18.910 4.253 -3.418 1.00 4.03 N ATOM 0 H LYS A 19 13.933 -0.898 -1.424 1.00 0.82 H new ATOM 0 HA LYS A 19 14.273 1.115 -0.537 1.00 0.84 H new ATOM 0 HB2 LYS A 19 14.433 1.674 -3.454 1.00 1.47 H new ATOM 0 HB3 LYS A 19 14.066 3.072 -2.464 1.00 1.47 H new ATOM 0 HG2 LYS A 19 16.058 2.610 -1.047 1.00 1.97 H new ATOM 0 HG3 LYS A 19 16.417 1.183 -2.000 1.00 1.97 H new ATOM 0 HD2 LYS A 19 17.034 2.441 -3.905 1.00 2.72 H new ATOM 0 HD3 LYS A 19 16.144 3.859 -3.386 1.00 2.72 H new ATOM 0 HE2 LYS A 19 17.773 4.328 -1.630 1.00 3.37 H new ATOM 0 HE3 LYS A 19 18.589 2.802 -1.905 1.00 3.37 H new ATOM 0 HZ1 LYS A 19 19.764 4.626 -2.957 1.00 4.03 H new ATOM 0 HZ2 LYS A 19 19.183 3.554 -4.138 1.00 4.03 H new ATOM 0 HZ3 LYS A 19 18.392 5.033 -3.871 1.00 4.03 H new ATOM 242 N PHE A 20 11.323 0.968 -1.152 1.00 0.63 N ATOM 243 CA PHE A 20 9.968 1.439 -0.886 1.00 0.61 C ATOM 244 C PHE A 20 9.565 1.099 0.541 1.00 0.62 C ATOM 245 O PHE A 20 9.195 1.976 1.321 1.00 0.95 O ATOM 246 CB PHE A 20 8.983 0.791 -1.857 1.00 0.62 C ATOM 247 CG PHE A 20 8.963 1.442 -3.219 1.00 0.75 C ATOM 248 CD1 PHE A 20 10.139 1.918 -3.774 1.00 1.08 C ATOM 249 CD2 PHE A 20 7.773 1.570 -3.915 1.00 0.96 C ATOM 250 CE1 PHE A 20 10.125 2.518 -5.022 1.00 1.26 C ATOM 251 CE2 PHE A 20 7.760 2.169 -5.162 1.00 1.17 C ATOM 252 CZ PHE A 20 8.918 2.629 -5.722 1.00 1.19 C ATOM 0 H PHE A 20 11.398 -0.039 -1.296 1.00 0.63 H new ATOM 0 HA PHE A 20 9.947 2.521 -1.020 1.00 0.61 H new ATOM 0 HB2 PHE A 20 9.237 -0.263 -1.971 1.00 0.62 H new ATOM 0 HB3 PHE A 20 7.982 0.833 -1.428 1.00 0.62 H new ATOM 0 HD1 PHE A 20 11.069 1.821 -3.233 1.00 1.08 H new ATOM 0 HD2 PHE A 20 6.854 1.202 -3.484 1.00 0.96 H new ATOM 0 HE1 PHE A 20 11.040 2.898 -5.453 1.00 1.26 H new ATOM 0 HE2 PHE A 20 6.827 2.274 -5.697 1.00 1.17 H new ATOM 0 HZ PHE A 20 8.902 3.078 -6.704 1.00 1.19 H new ATOM 262 N HIS A 21 9.639 -0.187 0.871 1.00 0.53 N ATOM 263 CA HIS A 21 9.285 -0.664 2.202 1.00 0.57 C ATOM 264 C HIS A 21 9.972 0.168 3.271 1.00 0.69 C ATOM 265 O HIS A 21 9.322 0.687 4.180 1.00 1.03 O ATOM 266 CB HIS A 21 9.690 -2.123 2.354 1.00 0.54 C ATOM 267 CG HIS A 21 8.810 -3.056 1.581 1.00 0.47 C ATOM 268 ND1 HIS A 21 8.381 -4.265 2.064 1.00 0.48 N ATOM 269 CD2 HIS A 21 8.260 -2.959 0.343 1.00 0.44 C ATOM 270 CE1 HIS A 21 7.618 -4.876 1.190 1.00 0.45 C ATOM 271 NE2 HIS A 21 7.520 -4.105 0.119 1.00 0.42 N ATOM 0 H HIS A 21 9.943 -0.920 0.230 1.00 0.53 H new ATOM 0 HA HIS A 21 8.206 -0.570 2.325 1.00 0.57 H new ATOM 0 HB2 HIS A 21 10.721 -2.245 2.022 1.00 0.54 H new ATOM 0 HB3 HIS A 21 9.661 -2.395 3.409 1.00 0.54 H new ATOM 0 HD1 HIS A 21 8.623 -4.640 2.981 1.00 0.48 H new ATOM 0 HD2 HIS A 21 8.379 -2.134 -0.344 1.00 0.44 H new ATOM 0 HE1 HIS A 21 7.151 -5.841 1.321 1.00 0.45 H new ATOM 279 N ARG A 22 11.288 0.294 3.159 1.00 0.68 N ATOM 280 CA ARG A 22 12.059 1.067 4.120 1.00 0.80 C ATOM 281 C ARG A 22 11.970 2.553 3.793 1.00 0.81 C ATOM 282 O ARG A 22 12.986 3.214 3.574 1.00 0.92 O ATOM 283 CB ARG A 22 13.517 0.619 4.107 1.00 0.93 C ATOM 284 CG ARG A 22 14.142 0.688 5.498 1.00 1.64 C ATOM 285 CD ARG A 22 15.664 0.763 5.429 1.00 2.14 C ATOM 286 NE ARG A 22 16.082 1.825 4.520 1.00 2.73 N ATOM 287 CZ ARG A 22 16.518 2.998 4.969 1.00 3.33 C ATOM 288 NH1 ARG A 22 16.119 3.448 6.151 1.00 3.95 N ATOM 289 NH2 ARG A 22 17.355 3.722 4.237 1.00 3.72 N ATOM 0 H ARG A 22 11.841 -0.129 2.414 1.00 0.68 H new ATOM 0 HA ARG A 22 11.646 0.898 5.114 1.00 0.80 H new ATOM 0 HB2 ARG A 22 13.581 -0.402 3.730 1.00 0.93 H new ATOM 0 HB3 ARG A 22 14.085 1.248 3.421 1.00 0.93 H new ATOM 0 HG2 ARG A 22 13.758 1.561 6.027 1.00 1.64 H new ATOM 0 HG3 ARG A 22 13.846 -0.189 6.074 1.00 1.64 H new ATOM 0 HD2 ARG A 22 16.071 0.946 6.424 1.00 2.14 H new ATOM 0 HD3 ARG A 22 16.066 -0.192 5.091 1.00 2.14 H new ATOM 0 HE ARG A 22 16.039 1.663 3.514 1.00 2.73 H new ATOM 0 HH11 ARG A 22 15.477 2.894 6.717 1.00 3.95 H new ATOM 0 HH12 ARG A 22 16.455 4.348 6.494 1.00 3.95 H new ATOM 0 HH21 ARG A 22 17.665 3.379 3.328 1.00 3.72 H new ATOM 0 HH22 ARG A 22 17.688 4.622 4.583 1.00 3.72 H new ATOM 303 N HIS A 23 10.747 3.070 3.754 1.00 0.90 N ATOM 304 CA HIS A 23 10.513 4.475 3.447 1.00 0.98 C ATOM 305 C HIS A 23 9.061 4.836 3.724 1.00 0.96 C ATOM 306 O HIS A 23 8.772 5.873 4.314 1.00 1.12 O ATOM 307 CB HIS A 23 10.843 4.749 1.982 1.00 1.02 C ATOM 308 CG HIS A 23 11.476 6.090 1.767 1.00 1.30 C ATOM 309 ND1 HIS A 23 12.484 6.581 2.554 1.00 1.83 N ATOM 310 CD2 HIS A 23 11.246 7.060 0.845 1.00 1.56 C ATOM 311 CE1 HIS A 23 12.856 7.774 2.152 1.00 2.07 C ATOM 312 NE2 HIS A 23 12.118 8.102 1.104 1.00 1.86 N ATOM 0 H HIS A 23 9.898 2.533 3.932 1.00 0.90 H new ATOM 0 HA HIS A 23 11.157 5.086 4.079 1.00 0.98 H new ATOM 0 HB2 HIS A 23 11.515 3.973 1.615 1.00 1.02 H new ATOM 0 HB3 HIS A 23 9.929 4.685 1.391 1.00 1.02 H new ATOM 0 HD2 HIS A 23 10.514 7.024 0.052 1.00 1.56 H new ATOM 0 HE1 HIS A 23 13.629 8.382 2.599 1.00 2.07 H new ATOM 0 HE2 HIS A 23 12.181 8.973 0.578 1.00 1.86 H new ATOM 320 N LEU A 24 8.154 3.965 3.291 1.00 0.86 N ATOM 321 CA LEU A 24 6.718 4.170 3.479 1.00 0.87 C ATOM 322 C LEU A 24 6.307 3.900 4.919 1.00 0.97 C ATOM 323 O LEU A 24 5.301 4.425 5.397 1.00 1.16 O ATOM 324 CB LEU A 24 5.953 3.235 2.556 1.00 0.73 C ATOM 325 CG LEU A 24 6.038 3.687 1.100 1.00 0.76 C ATOM 326 CD1 LEU A 24 6.779 2.654 0.255 1.00 0.72 C ATOM 327 CD2 LEU A 24 4.646 3.947 0.533 1.00 1.25 C ATOM 0 H LEU A 24 8.390 3.101 2.802 1.00 0.86 H new ATOM 0 HA LEU A 24 6.486 5.209 3.244 1.00 0.87 H new ATOM 0 HB2 LEU A 24 6.353 2.225 2.648 1.00 0.73 H new ATOM 0 HB3 LEU A 24 4.908 3.193 2.864 1.00 0.73 H new ATOM 0 HG LEU A 24 6.600 4.621 1.067 1.00 0.76 H new ATOM 0 HD11 LEU A 24 6.828 2.997 -0.779 1.00 0.72 H new ATOM 0 HD12 LEU A 24 7.790 2.524 0.642 1.00 0.72 H new ATOM 0 HD13 LEU A 24 6.250 1.702 0.297 1.00 0.72 H new ATOM 0 HD21 LEU A 24 4.730 4.268 -0.505 1.00 1.25 H new ATOM 0 HD22 LEU A 24 4.056 3.032 0.583 1.00 1.25 H new ATOM 0 HD23 LEU A 24 4.156 4.727 1.115 1.00 1.25 H new ATOM 339 N ILE A 25 7.088 3.064 5.596 1.00 0.92 N ATOM 340 CA ILE A 25 6.831 2.683 6.989 1.00 1.10 C ATOM 341 C ILE A 25 6.237 3.830 7.815 1.00 1.41 C ATOM 342 O ILE A 25 5.477 3.589 8.752 1.00 1.91 O ATOM 343 CB ILE A 25 8.129 2.199 7.630 1.00 0.94 C ATOM 344 CG1 ILE A 25 9.111 3.355 7.815 1.00 0.90 C ATOM 345 CG2 ILE A 25 8.760 1.088 6.798 1.00 1.06 C ATOM 346 CD1 ILE A 25 9.600 3.906 6.477 1.00 0.91 C ATOM 0 H ILE A 25 7.920 2.628 5.197 1.00 0.92 H new ATOM 0 HA ILE A 25 6.091 1.882 6.979 1.00 1.10 H new ATOM 0 HB ILE A 25 7.889 1.797 8.614 1.00 0.94 H new ATOM 0 HG12 ILE A 25 8.631 4.152 8.382 1.00 0.90 H new ATOM 0 HG13 ILE A 25 9.965 3.016 8.402 1.00 0.90 H new ATOM 0 HG21 ILE A 25 9.684 0.758 7.273 1.00 1.06 H new ATOM 0 HG22 ILE A 25 8.068 0.249 6.727 1.00 1.06 H new ATOM 0 HG23 ILE A 25 8.980 1.462 5.798 1.00 1.06 H new ATOM 0 HD11 ILE A 25 10.296 4.726 6.654 1.00 0.91 H new ATOM 0 HD12 ILE A 25 10.104 3.116 5.920 1.00 0.91 H new ATOM 0 HD13 ILE A 25 8.749 4.270 5.901 1.00 0.91 H new ATOM 358 N GLY A 26 6.577 5.071 7.473 1.00 1.49 N ATOM 359 CA GLY A 26 6.059 6.225 8.200 1.00 1.87 C ATOM 360 C GLY A 26 7.163 7.225 8.521 1.00 1.82 C ATOM 361 O GLY A 26 7.042 8.413 8.222 1.00 2.29 O ATOM 0 H GLY A 26 7.204 5.301 6.702 1.00 1.49 H new ATOM 0 HA2 GLY A 26 5.286 6.713 7.606 1.00 1.87 H new ATOM 0 HA3 GLY A 26 5.588 5.892 9.125 1.00 1.87 H new ATOM 365 N LYS A 27 8.242 6.740 9.136 1.00 1.86 N ATOM 366 CA LYS A 27 9.375 7.593 9.506 1.00 1.91 C ATOM 367 C LYS A 27 9.711 8.572 8.386 1.00 1.62 C ATOM 368 O LYS A 27 10.012 9.740 8.635 1.00 2.38 O ATOM 369 CB LYS A 27 10.593 6.728 9.818 1.00 2.21 C ATOM 370 CG LYS A 27 11.630 7.494 10.634 1.00 2.65 C ATOM 371 CD LYS A 27 11.499 7.198 12.126 1.00 3.30 C ATOM 372 CE LYS A 27 11.522 8.478 12.956 1.00 3.80 C ATOM 373 NZ LYS A 27 12.850 9.148 12.881 1.00 4.51 N ATOM 0 H LYS A 27 8.357 5.759 9.390 1.00 1.86 H new ATOM 0 HA LYS A 27 9.098 8.166 10.391 1.00 1.91 H new ATOM 0 HB2 LYS A 27 10.279 5.841 10.368 1.00 2.21 H new ATOM 0 HB3 LYS A 27 11.043 6.383 8.887 1.00 2.21 H new ATOM 0 HG2 LYS A 27 12.631 7.226 10.296 1.00 2.65 H new ATOM 0 HG3 LYS A 27 11.511 8.564 10.463 1.00 2.65 H new ATOM 0 HD2 LYS A 27 10.569 6.660 12.311 1.00 3.30 H new ATOM 0 HD3 LYS A 27 12.313 6.545 12.441 1.00 3.30 H new ATOM 0 HE2 LYS A 27 10.748 9.159 12.600 1.00 3.80 H new ATOM 0 HE3 LYS A 27 11.288 8.245 13.995 1.00 3.80 H new ATOM 0 HZ1 LYS A 27 12.834 10.015 13.455 1.00 4.51 H new ATOM 0 HZ2 LYS A 27 13.584 8.506 13.243 1.00 4.51 H new ATOM 0 HZ3 LYS A 27 13.061 9.392 11.892 1.00 4.51 H new ATOM 387 N SER A 28 9.648 8.088 7.153 1.00 1.28 N ATOM 388 CA SER A 28 9.934 8.912 5.986 1.00 1.60 C ATOM 389 C SER A 28 8.997 8.541 4.846 1.00 1.60 C ATOM 390 O SER A 28 9.342 8.678 3.672 1.00 2.28 O ATOM 391 CB SER A 28 11.382 8.721 5.553 1.00 1.99 C ATOM 392 OG SER A 28 12.171 9.829 5.965 1.00 2.57 O ATOM 0 H SER A 28 9.400 7.123 6.934 1.00 1.28 H new ATOM 0 HA SER A 28 9.779 9.959 6.246 1.00 1.60 H new ATOM 0 HB2 SER A 28 11.779 7.802 5.985 1.00 1.99 H new ATOM 0 HB3 SER A 28 11.433 8.612 4.470 1.00 1.99 H new ATOM 0 HG SER A 28 13.099 9.693 5.682 1.00 2.57 H new ATOM 398 N GLY A 29 7.808 8.065 5.203 1.00 1.21 N ATOM 399 CA GLY A 29 6.814 7.665 4.216 1.00 1.23 C ATOM 400 C GLY A 29 6.025 8.864 3.714 1.00 1.36 C ATOM 401 O GLY A 29 6.123 9.235 2.544 1.00 2.05 O ATOM 0 H GLY A 29 7.510 7.947 6.171 1.00 1.21 H new ATOM 0 HA2 GLY A 29 7.307 7.174 3.377 1.00 1.23 H new ATOM 0 HA3 GLY A 29 6.133 6.937 4.656 1.00 1.23 H new ATOM 405 N ALA A 30 5.236 9.464 4.600 1.00 1.00 N ATOM 406 CA ALA A 30 4.423 10.621 4.237 1.00 1.10 C ATOM 407 C ALA A 30 3.608 10.322 2.985 1.00 1.06 C ATOM 408 O ALA A 30 3.234 11.231 2.243 1.00 1.43 O ATOM 409 CB ALA A 30 5.316 11.834 4.000 1.00 1.27 C ATOM 0 H ALA A 30 5.142 9.170 5.572 1.00 1.00 H new ATOM 0 HA ALA A 30 3.739 10.839 5.057 1.00 1.10 H new ATOM 0 HB1 ALA A 30 4.700 12.692 3.730 1.00 1.27 H new ATOM 0 HB2 ALA A 30 5.873 12.059 4.910 1.00 1.27 H new ATOM 0 HB3 ALA A 30 6.014 11.619 3.191 1.00 1.27 H new ATOM 415 N ASN A 31 3.337 9.040 2.757 1.00 0.73 N ATOM 416 CA ASN A 31 2.566 8.610 1.599 1.00 0.69 C ATOM 417 C ASN A 31 1.450 7.672 2.035 1.00 0.60 C ATOM 418 O ASN A 31 0.301 7.822 1.621 1.00 0.58 O ATOM 419 CB ASN A 31 3.478 7.907 0.597 1.00 0.71 C ATOM 420 CG ASN A 31 2.757 7.715 -0.732 1.00 1.24 C ATOM 421 OD1 ASN A 31 2.482 8.680 -1.445 1.00 1.91 O ATOM 422 ND2 ASN A 31 2.452 6.466 -1.065 1.00 1.42 N ATOM 0 H ASN A 31 3.643 8.279 3.363 1.00 0.73 H new ATOM 0 HA ASN A 31 2.125 9.486 1.123 1.00 0.69 H new ATOM 0 HB2 ASN A 31 4.384 8.494 0.445 1.00 0.71 H new ATOM 0 HB3 ASN A 31 3.788 6.940 0.993 1.00 0.71 H new ATOM 0 HD21 ASN A 31 1.970 6.276 -1.943 1.00 1.42 H new ATOM 0 HD22 ASN A 31 2.700 5.697 -0.442 1.00 1.42 H new ATOM 429 N ILE A 32 1.795 6.706 2.882 1.00 0.58 N ATOM 430 CA ILE A 32 0.823 5.744 3.385 1.00 0.56 C ATOM 431 C ILE A 32 -0.357 6.473 4.018 1.00 0.52 C ATOM 432 O ILE A 32 -1.495 6.009 3.950 1.00 0.51 O ATOM 433 CB ILE A 32 1.480 4.828 4.411 1.00 0.63 C ATOM 434 CG1 ILE A 32 1.916 5.621 5.640 1.00 0.70 C ATOM 435 CG2 ILE A 32 2.668 4.093 3.798 1.00 0.69 C ATOM 436 CD1 ILE A 32 2.488 4.710 6.720 1.00 1.07 C ATOM 0 H ILE A 32 2.743 6.570 3.234 1.00 0.58 H new ATOM 0 HA ILE A 32 0.460 5.142 2.552 1.00 0.56 H new ATOM 0 HB ILE A 32 0.745 4.087 4.724 1.00 0.63 H new ATOM 0 HG12 ILE A 32 2.665 6.359 5.351 1.00 0.70 H new ATOM 0 HG13 ILE A 32 1.064 6.171 6.040 1.00 0.70 H new ATOM 0 HG21 ILE A 32 3.121 3.445 4.548 1.00 0.69 H new ATOM 0 HG22 ILE A 32 2.328 3.490 2.956 1.00 0.69 H new ATOM 0 HG23 ILE A 32 3.405 4.818 3.451 1.00 0.69 H new ATOM 0 HD11 ILE A 32 2.788 5.309 7.580 1.00 1.07 H new ATOM 0 HD12 ILE A 32 1.730 3.989 7.027 1.00 1.07 H new ATOM 0 HD13 ILE A 32 3.355 4.180 6.327 1.00 1.07 H new ATOM 448 N ASN A 33 -0.073 7.619 4.629 1.00 0.56 N ATOM 449 CA ASN A 33 -1.106 8.423 5.275 1.00 0.59 C ATOM 450 C ASN A 33 -1.929 9.170 4.232 1.00 0.54 C ATOM 451 O ASN A 33 -3.154 9.229 4.322 1.00 0.55 O ATOM 452 CB ASN A 33 -0.466 9.420 6.238 1.00 0.71 C ATOM 453 CG ASN A 33 -1.273 9.502 7.527 1.00 0.97 C ATOM 454 OD1 ASN A 33 -2.270 10.223 7.603 1.00 1.51 O ATOM 455 ND2 ASN A 33 -0.843 8.766 8.544 1.00 1.62 N ATOM 0 H ASN A 33 0.866 8.013 4.691 1.00 0.56 H new ATOM 0 HA ASN A 33 -1.765 7.758 5.832 1.00 0.59 H new ATOM 0 HB2 ASN A 33 0.557 9.116 6.460 1.00 0.71 H new ATOM 0 HB3 ASN A 33 -0.412 10.404 5.771 1.00 0.71 H new ATOM 0 HD21 ASN A 33 -1.343 8.783 9.433 1.00 1.62 H new ATOM 0 HD22 ASN A 33 -0.013 8.183 8.437 1.00 1.62 H new ATOM 462 N ARG A 34 -1.246 9.737 3.240 1.00 0.55 N ATOM 463 CA ARG A 34 -1.915 10.479 2.176 1.00 0.56 C ATOM 464 C ARG A 34 -3.047 9.651 1.586 1.00 0.48 C ATOM 465 O ARG A 34 -4.202 10.078 1.573 1.00 0.48 O ATOM 466 CB ARG A 34 -0.914 10.843 1.084 1.00 0.65 C ATOM 467 CG ARG A 34 -0.501 12.309 1.169 1.00 0.89 C ATOM 468 CD ARG A 34 0.748 12.589 0.339 1.00 1.22 C ATOM 469 NE ARG A 34 0.494 13.664 -0.613 1.00 1.69 N ATOM 470 CZ ARG A 34 0.970 14.891 -0.424 1.00 2.27 C ATOM 471 NH1 ARG A 34 0.406 15.693 0.468 1.00 2.90 N ATOM 472 NH2 ARG A 34 2.011 15.317 -1.128 1.00 2.78 N ATOM 0 H ARG A 34 -0.231 9.696 3.152 1.00 0.55 H new ATOM 0 HA ARG A 34 -2.332 11.394 2.597 1.00 0.56 H new ATOM 0 HB2 ARG A 34 -0.031 10.210 1.173 1.00 0.65 H new ATOM 0 HB3 ARG A 34 -1.352 10.644 0.106 1.00 0.65 H new ATOM 0 HG2 ARG A 34 -1.319 12.939 0.820 1.00 0.89 H new ATOM 0 HG3 ARG A 34 -0.315 12.575 2.209 1.00 0.89 H new ATOM 0 HD2 ARG A 34 1.575 12.863 0.995 1.00 1.22 H new ATOM 0 HD3 ARG A 34 1.049 11.687 -0.193 1.00 1.22 H new ATOM 0 HE ARG A 34 -0.063 13.470 -1.445 1.00 1.69 H new ATOM 0 HH11 ARG A 34 -0.395 15.369 1.011 1.00 2.90 H new ATOM 0 HH12 ARG A 34 0.773 16.634 0.612 1.00 2.90 H new ATOM 0 HH21 ARG A 34 2.447 14.703 -1.816 1.00 2.78 H new ATOM 0 HH22 ARG A 34 2.375 16.259 -0.982 1.00 2.78 H new ATOM 486 N ILE A 35 -2.712 8.458 1.110 1.00 0.45 N ATOM 487 CA ILE A 35 -3.701 7.561 0.532 1.00 0.40 C ATOM 488 C ILE A 35 -4.757 7.218 1.573 1.00 0.34 C ATOM 489 O ILE A 35 -5.944 7.461 1.374 1.00 0.34 O ATOM 490 CB ILE A 35 -3.025 6.290 0.033 1.00 0.41 C ATOM 491 CG1 ILE A 35 -1.913 6.626 -0.958 1.00 0.54 C ATOM 492 CG2 ILE A 35 -4.041 5.350 -0.603 1.00 0.40 C ATOM 493 CD1 ILE A 35 -2.441 7.433 -2.141 1.00 1.29 C ATOM 0 H ILE A 35 -1.761 8.090 1.114 1.00 0.45 H new ATOM 0 HA ILE A 35 -4.182 8.057 -0.311 1.00 0.40 H new ATOM 0 HB ILE A 35 -2.582 5.783 0.890 1.00 0.41 H new ATOM 0 HG12 ILE A 35 -1.131 7.191 -0.451 1.00 0.54 H new ATOM 0 HG13 ILE A 35 -1.456 5.705 -1.320 1.00 0.54 H new ATOM 0 HG21 ILE A 35 -3.535 4.450 -0.952 1.00 0.40 H new ATOM 0 HG22 ILE A 35 -4.797 5.079 0.134 1.00 0.40 H new ATOM 0 HG23 ILE A 35 -4.519 5.848 -1.447 1.00 0.40 H new ATOM 0 HD11 ILE A 35 -1.622 7.654 -2.825 1.00 1.29 H new ATOM 0 HD12 ILE A 35 -3.205 6.856 -2.663 1.00 1.29 H new ATOM 0 HD13 ILE A 35 -2.874 8.366 -1.781 1.00 1.29 H new ATOM 505 N LYS A 36 -4.309 6.661 2.693 1.00 0.35 N ATOM 506 CA LYS A 36 -5.199 6.286 3.790 1.00 0.36 C ATOM 507 C LYS A 36 -6.222 7.385 4.069 1.00 0.39 C ATOM 508 O LYS A 36 -7.338 7.106 4.506 1.00 0.51 O ATOM 509 CB LYS A 36 -4.371 6.015 5.045 1.00 0.44 C ATOM 510 CG LYS A 36 -5.255 5.795 6.268 1.00 1.09 C ATOM 511 CD LYS A 36 -4.506 5.083 7.390 1.00 1.41 C ATOM 512 CE LYS A 36 -5.121 5.382 8.753 1.00 2.17 C ATOM 513 NZ LYS A 36 -6.381 4.615 8.959 1.00 2.76 N ATOM 0 H LYS A 36 -3.325 6.457 2.867 1.00 0.35 H new ATOM 0 HA LYS A 36 -5.742 5.385 3.504 1.00 0.36 H new ATOM 0 HB2 LYS A 36 -3.745 5.137 4.886 1.00 0.44 H new ATOM 0 HB3 LYS A 36 -3.701 6.855 5.227 1.00 0.44 H new ATOM 0 HG2 LYS A 36 -5.621 6.756 6.629 1.00 1.09 H new ATOM 0 HG3 LYS A 36 -6.128 5.207 5.984 1.00 1.09 H new ATOM 0 HD2 LYS A 36 -4.519 4.008 7.212 1.00 1.41 H new ATOM 0 HD3 LYS A 36 -3.461 5.394 7.385 1.00 1.41 H new ATOM 0 HE2 LYS A 36 -4.408 5.132 9.539 1.00 2.17 H new ATOM 0 HE3 LYS A 36 -5.325 6.450 8.836 1.00 2.17 H new ATOM 0 HZ1 LYS A 36 -6.775 4.840 9.895 1.00 2.76 H new ATOM 0 HZ2 LYS A 36 -7.069 4.873 8.223 1.00 2.76 H new ATOM 0 HZ3 LYS A 36 -6.180 3.596 8.904 1.00 2.76 H new ATOM 527 N ASP A 37 -5.834 8.631 3.828 1.00 0.40 N ATOM 528 CA ASP A 37 -6.721 9.762 4.071 1.00 0.45 C ATOM 529 C ASP A 37 -7.448 10.182 2.797 1.00 0.44 C ATOM 530 O ASP A 37 -8.474 10.859 2.855 1.00 0.60 O ATOM 531 CB ASP A 37 -5.923 10.940 4.623 1.00 0.51 C ATOM 532 CG ASP A 37 -6.863 12.036 5.106 1.00 0.82 C ATOM 533 OD1 ASP A 37 -7.987 11.709 5.541 1.00 1.37 O ATOM 534 OD2 ASP A 37 -6.474 13.223 5.048 1.00 1.56 O ATOM 0 H ASP A 37 -4.915 8.884 3.466 1.00 0.40 H new ATOM 0 HA ASP A 37 -7.468 9.452 4.801 1.00 0.45 H new ATOM 0 HB2 ASP A 37 -5.290 10.606 5.445 1.00 0.51 H new ATOM 0 HB3 ASP A 37 -5.261 11.333 3.851 1.00 0.51 H new ATOM 539 N GLN A 38 -6.912 9.788 1.644 1.00 0.41 N ATOM 540 CA GLN A 38 -7.516 10.138 0.365 1.00 0.46 C ATOM 541 C GLN A 38 -8.431 9.027 -0.138 1.00 0.42 C ATOM 542 O GLN A 38 -9.324 9.267 -0.952 1.00 0.68 O ATOM 543 CB GLN A 38 -6.430 10.413 -0.662 1.00 0.54 C ATOM 544 CG GLN A 38 -6.906 11.413 -1.707 1.00 0.65 C ATOM 545 CD GLN A 38 -7.297 12.730 -1.050 1.00 1.05 C ATOM 546 OE1 GLN A 38 -6.826 13.057 0.039 1.00 1.65 O ATOM 547 NE2 GLN A 38 -8.161 13.488 -1.714 1.00 1.66 N ATOM 0 H GLN A 38 -6.063 9.228 1.571 1.00 0.41 H new ATOM 0 HA GLN A 38 -8.118 11.035 0.511 1.00 0.46 H new ATOM 0 HB2 GLN A 38 -5.542 10.799 -0.162 1.00 0.54 H new ATOM 0 HB3 GLN A 38 -6.142 9.482 -1.150 1.00 0.54 H new ATOM 0 HG2 GLN A 38 -6.117 11.586 -2.439 1.00 0.65 H new ATOM 0 HG3 GLN A 38 -7.759 11.003 -2.248 1.00 0.65 H new ATOM 0 HE21 GLN A 38 -8.526 13.177 -2.614 1.00 1.66 H new ATOM 0 HE22 GLN A 38 -8.460 14.382 -1.324 1.00 1.66 H new ATOM 556 N TYR A 39 -8.203 7.808 0.343 1.00 0.34 N ATOM 557 CA TYR A 39 -9.007 6.662 -0.067 1.00 0.34 C ATOM 558 C TYR A 39 -9.532 5.884 1.140 1.00 0.30 C ATOM 559 O TYR A 39 -10.113 4.811 0.983 1.00 0.32 O ATOM 560 CB TYR A 39 -8.175 5.743 -0.955 1.00 0.39 C ATOM 561 CG TYR A 39 -7.880 6.339 -2.308 1.00 0.46 C ATOM 562 CD1 TYR A 39 -8.785 6.192 -3.345 1.00 0.64 C ATOM 563 CD2 TYR A 39 -6.703 7.036 -2.519 1.00 0.53 C ATOM 564 CE1 TYR A 39 -8.514 6.739 -4.587 1.00 0.73 C ATOM 565 CE2 TYR A 39 -6.432 7.583 -3.762 1.00 0.62 C ATOM 566 CZ TYR A 39 -7.339 7.433 -4.789 1.00 0.66 C ATOM 567 OH TYR A 39 -7.070 7.974 -6.025 1.00 0.77 O ATOM 0 H TYR A 39 -7.469 7.589 1.016 1.00 0.34 H new ATOM 0 HA TYR A 39 -9.867 7.034 -0.624 1.00 0.34 H new ATOM 0 HB2 TYR A 39 -7.235 5.514 -0.452 1.00 0.39 H new ATOM 0 HB3 TYR A 39 -8.704 4.799 -1.087 1.00 0.39 H new ATOM 0 HD1 TYR A 39 -9.705 5.649 -3.184 1.00 0.64 H new ATOM 0 HD2 TYR A 39 -5.994 7.154 -1.712 1.00 0.53 H new ATOM 0 HE1 TYR A 39 -9.220 6.623 -5.396 1.00 0.73 H new ATOM 0 HE2 TYR A 39 -5.513 8.126 -3.926 1.00 0.62 H new ATOM 0 HH TYR A 39 -6.204 8.431 -6.000 1.00 0.77 H new ATOM 577 N LYS A 40 -9.332 6.424 2.345 1.00 0.28 N ATOM 578 CA LYS A 40 -9.795 5.765 3.566 1.00 0.31 C ATOM 579 C LYS A 40 -9.387 4.295 3.569 1.00 0.29 C ATOM 580 O LYS A 40 -10.169 3.420 3.945 1.00 0.39 O ATOM 581 CB LYS A 40 -11.314 5.890 3.678 1.00 0.38 C ATOM 582 CG LYS A 40 -11.716 6.897 4.752 1.00 0.86 C ATOM 583 CD LYS A 40 -13.076 6.561 5.358 1.00 1.29 C ATOM 584 CE LYS A 40 -14.149 6.407 4.284 1.00 1.88 C ATOM 585 NZ LYS A 40 -14.452 7.712 3.633 1.00 2.56 N ATOM 0 H LYS A 40 -8.855 7.312 2.500 1.00 0.28 H new ATOM 0 HA LYS A 40 -9.332 6.252 4.424 1.00 0.31 H new ATOM 0 HB2 LYS A 40 -11.726 6.198 2.717 1.00 0.38 H new ATOM 0 HB3 LYS A 40 -11.744 4.916 3.912 1.00 0.38 H new ATOM 0 HG2 LYS A 40 -10.961 6.912 5.538 1.00 0.86 H new ATOM 0 HG3 LYS A 40 -11.747 7.897 4.320 1.00 0.86 H new ATOM 0 HD2 LYS A 40 -13.001 5.638 5.932 1.00 1.29 H new ATOM 0 HD3 LYS A 40 -13.368 7.347 6.055 1.00 1.29 H new ATOM 0 HE2 LYS A 40 -13.815 5.692 3.532 1.00 1.88 H new ATOM 0 HE3 LYS A 40 -15.057 6.000 4.729 1.00 1.88 H new ATOM 0 HZ1 LYS A 40 -15.185 7.576 2.908 1.00 2.56 H new ATOM 0 HZ2 LYS A 40 -14.793 8.386 4.348 1.00 2.56 H new ATOM 0 HZ3 LYS A 40 -13.590 8.087 3.188 1.00 2.56 H new ATOM 599 N VAL A 41 -8.159 4.029 3.138 1.00 0.23 N ATOM 600 CA VAL A 41 -7.645 2.667 3.080 1.00 0.23 C ATOM 601 C VAL A 41 -6.442 2.504 3.998 1.00 0.27 C ATOM 602 O VAL A 41 -6.063 3.432 4.712 1.00 0.33 O ATOM 603 CB VAL A 41 -7.256 2.328 1.646 1.00 0.23 C ATOM 604 CG1 VAL A 41 -8.499 2.214 0.770 1.00 0.25 C ATOM 605 CG2 VAL A 41 -6.301 3.377 1.087 1.00 0.23 C ATOM 0 H VAL A 41 -7.500 4.741 2.823 1.00 0.23 H new ATOM 0 HA VAL A 41 -8.426 1.985 3.416 1.00 0.23 H new ATOM 0 HB VAL A 41 -6.745 1.365 1.646 1.00 0.23 H new ATOM 0 HG11 VAL A 41 -8.204 1.972 -0.251 1.00 0.25 H new ATOM 0 HG12 VAL A 41 -9.146 1.427 1.157 1.00 0.25 H new ATOM 0 HG13 VAL A 41 -9.037 3.162 0.777 1.00 0.25 H new ATOM 0 HG21 VAL A 41 -6.035 3.117 0.062 1.00 0.23 H new ATOM 0 HG22 VAL A 41 -6.785 4.353 1.100 1.00 0.23 H new ATOM 0 HG23 VAL A 41 -5.399 3.411 1.699 1.00 0.23 H new ATOM 615 N SER A 42 -5.846 1.316 3.980 1.00 0.29 N ATOM 616 CA SER A 42 -4.687 1.031 4.817 1.00 0.34 C ATOM 617 C SER A 42 -3.630 0.264 4.032 1.00 0.30 C ATOM 618 O SER A 42 -3.950 -0.635 3.254 1.00 0.36 O ATOM 619 CB SER A 42 -5.113 0.217 6.033 1.00 0.43 C ATOM 620 OG SER A 42 -4.268 0.499 7.139 1.00 0.93 O ATOM 0 H SER A 42 -6.147 0.536 3.395 1.00 0.29 H new ATOM 0 HA SER A 42 -4.259 1.978 5.145 1.00 0.34 H new ATOM 0 HB2 SER A 42 -6.147 0.448 6.289 1.00 0.43 H new ATOM 0 HB3 SER A 42 -5.073 -0.847 5.799 1.00 0.43 H new ATOM 0 HG SER A 42 -4.555 -0.030 7.913 1.00 0.93 H new ATOM 626 N VAL A 43 -2.369 0.619 4.249 1.00 0.33 N ATOM 627 CA VAL A 43 -1.260 -0.039 3.572 1.00 0.34 C ATOM 628 C VAL A 43 -0.317 -0.654 4.596 1.00 0.35 C ATOM 629 O VAL A 43 -0.154 -0.133 5.699 1.00 0.55 O ATOM 630 CB VAL A 43 -0.510 0.961 2.692 1.00 0.49 C ATOM 631 CG1 VAL A 43 0.736 0.328 2.076 1.00 0.54 C ATOM 632 CG2 VAL A 43 -1.426 1.504 1.600 1.00 1.25 C ATOM 0 H VAL A 43 -2.089 1.361 4.891 1.00 0.33 H new ATOM 0 HA VAL A 43 -1.654 -0.832 2.937 1.00 0.34 H new ATOM 0 HB VAL A 43 -0.190 1.789 3.324 1.00 0.49 H new ATOM 0 HG11 VAL A 43 1.249 1.063 1.455 1.00 0.54 H new ATOM 0 HG12 VAL A 43 1.404 -0.006 2.869 1.00 0.54 H new ATOM 0 HG13 VAL A 43 0.445 -0.525 1.463 1.00 0.54 H new ATOM 0 HG21 VAL A 43 -0.875 2.214 0.983 1.00 1.25 H new ATOM 0 HG22 VAL A 43 -1.779 0.681 0.979 1.00 1.25 H new ATOM 0 HG23 VAL A 43 -2.279 2.005 2.057 1.00 1.25 H new ATOM 642 N ARG A 44 0.298 -1.769 4.224 1.00 0.31 N ATOM 643 CA ARG A 44 1.223 -2.463 5.111 1.00 0.42 C ATOM 644 C ARG A 44 2.490 -2.855 4.363 1.00 0.40 C ATOM 645 O ARG A 44 2.433 -3.342 3.234 1.00 0.41 O ATOM 646 CB ARG A 44 0.552 -3.705 5.691 1.00 0.52 C ATOM 647 CG ARG A 44 -0.817 -3.376 6.282 1.00 0.78 C ATOM 648 CD ARG A 44 -1.652 -4.633 6.500 1.00 1.05 C ATOM 649 NE ARG A 44 -1.943 -4.810 7.919 1.00 1.31 N ATOM 650 CZ ARG A 44 -2.643 -5.849 8.362 1.00 1.74 C ATOM 651 NH1 ARG A 44 -2.234 -7.086 8.108 1.00 2.27 N ATOM 652 NH2 ARG A 44 -3.755 -5.653 9.058 1.00 2.28 N ATOM 0 H ARG A 44 0.173 -2.212 3.314 1.00 0.31 H new ATOM 0 HA ARG A 44 1.497 -1.791 5.924 1.00 0.42 H new ATOM 0 HB2 ARG A 44 0.441 -4.458 4.911 1.00 0.52 H new ATOM 0 HB3 ARG A 44 1.189 -4.137 6.463 1.00 0.52 H new ATOM 0 HG2 ARG A 44 -0.688 -2.855 7.231 1.00 0.78 H new ATOM 0 HG3 ARG A 44 -1.348 -2.697 5.615 1.00 0.78 H new ATOM 0 HD2 ARG A 44 -2.583 -4.561 5.937 1.00 1.05 H new ATOM 0 HD3 ARG A 44 -1.117 -5.503 6.121 1.00 1.05 H new ATOM 0 HE ARG A 44 -1.601 -4.119 8.587 1.00 1.31 H new ATOM 0 HH11 ARG A 44 -1.380 -7.241 7.572 1.00 2.27 H new ATOM 0 HH12 ARG A 44 -2.773 -7.882 8.449 1.00 2.27 H new ATOM 0 HH21 ARG A 44 -4.074 -4.704 9.254 1.00 2.28 H new ATOM 0 HH22 ARG A 44 -4.292 -6.451 9.398 1.00 2.28 H new ATOM 666 N ILE A 45 3.635 -2.638 5.003 1.00 0.46 N ATOM 667 CA ILE A 45 4.925 -2.963 4.408 1.00 0.47 C ATOM 668 C ILE A 45 5.440 -4.295 4.964 1.00 0.53 C ATOM 669 O ILE A 45 5.941 -4.355 6.087 1.00 0.64 O ATOM 670 CB ILE A 45 5.916 -1.826 4.695 1.00 0.56 C ATOM 671 CG1 ILE A 45 5.563 -0.600 3.857 1.00 0.59 C ATOM 672 CG2 ILE A 45 7.363 -2.243 4.431 1.00 0.60 C ATOM 673 CD1 ILE A 45 5.797 -0.856 2.371 1.00 0.56 C ATOM 0 H ILE A 45 3.694 -2.236 5.939 1.00 0.46 H new ATOM 0 HA ILE A 45 4.816 -3.069 3.329 1.00 0.47 H new ATOM 0 HB ILE A 45 5.835 -1.581 5.754 1.00 0.56 H new ATOM 0 HG12 ILE A 45 4.519 -0.333 4.022 1.00 0.59 H new ATOM 0 HG13 ILE A 45 6.164 0.249 4.181 1.00 0.59 H new ATOM 0 HG21 ILE A 45 8.028 -1.407 4.648 1.00 0.60 H new ATOM 0 HG22 ILE A 45 7.621 -3.087 5.071 1.00 0.60 H new ATOM 0 HG23 ILE A 45 7.473 -2.533 3.386 1.00 0.60 H new ATOM 0 HD11 ILE A 45 5.536 0.037 1.802 1.00 0.56 H new ATOM 0 HD12 ILE A 45 6.847 -1.098 2.204 1.00 0.56 H new ATOM 0 HD13 ILE A 45 5.176 -1.690 2.043 1.00 0.56 H new ATOM 685 N PRO A 46 5.321 -5.385 4.181 1.00 0.48 N ATOM 686 CA PRO A 46 5.776 -6.713 4.610 1.00 0.58 C ATOM 687 C PRO A 46 7.297 -6.857 4.520 1.00 0.61 C ATOM 688 O PRO A 46 7.866 -6.800 3.430 1.00 0.56 O ATOM 689 CB PRO A 46 5.077 -7.662 3.640 1.00 0.57 C ATOM 690 CG PRO A 46 4.811 -6.853 2.413 1.00 0.47 C ATOM 691 CD PRO A 46 4.733 -5.407 2.830 1.00 0.41 C ATOM 0 HA PRO A 46 5.537 -6.913 5.654 1.00 0.58 H new ATOM 0 HB2 PRO A 46 5.705 -8.524 3.413 1.00 0.57 H new ATOM 0 HB3 PRO A 46 4.150 -8.046 4.066 1.00 0.57 H new ATOM 0 HG2 PRO A 46 5.604 -6.998 1.679 1.00 0.47 H new ATOM 0 HG3 PRO A 46 3.879 -7.167 1.942 1.00 0.47 H new ATOM 0 HD2 PRO A 46 5.287 -4.765 2.145 1.00 0.41 H new ATOM 0 HD3 PRO A 46 3.703 -5.051 2.839 1.00 0.41 H new ATOM 699 N PRO A 47 7.976 -7.045 5.666 1.00 0.74 N ATOM 700 CA PRO A 47 9.436 -7.194 5.696 1.00 0.81 C ATOM 701 C PRO A 47 9.880 -8.580 5.240 1.00 0.87 C ATOM 702 O PRO A 47 9.082 -9.357 4.715 1.00 1.53 O ATOM 703 CB PRO A 47 9.792 -6.954 7.160 1.00 0.98 C ATOM 704 CG PRO A 47 8.563 -7.303 7.933 1.00 1.03 C ATOM 705 CD PRO A 47 7.382 -7.123 7.012 1.00 0.85 C ATOM 0 HA PRO A 47 9.935 -6.504 5.016 1.00 0.81 H new ATOM 0 HB2 PRO A 47 10.636 -7.573 7.465 1.00 0.98 H new ATOM 0 HB3 PRO A 47 10.080 -5.916 7.329 1.00 0.98 H new ATOM 0 HG2 PRO A 47 8.615 -8.330 8.293 1.00 1.03 H new ATOM 0 HG3 PRO A 47 8.467 -6.663 8.810 1.00 1.03 H new ATOM 0 HD2 PRO A 47 6.685 -7.958 7.091 1.00 0.85 H new ATOM 0 HD3 PRO A 47 6.824 -6.218 7.253 1.00 0.85 H new ATOM 713 N ASP A 48 11.158 -8.883 5.445 1.00 1.32 N ATOM 714 CA ASP A 48 11.712 -10.175 5.056 1.00 1.46 C ATOM 715 C ASP A 48 11.665 -10.342 3.543 1.00 1.48 C ATOM 716 O ASP A 48 11.088 -11.302 3.032 1.00 2.18 O ATOM 717 CB ASP A 48 10.928 -11.300 5.726 1.00 2.16 C ATOM 718 CG ASP A 48 9.525 -10.828 6.086 1.00 2.56 C ATOM 719 OD1 ASP A 48 9.286 -9.601 6.063 1.00 3.03 O ATOM 720 OD2 ASP A 48 8.668 -11.683 6.389 1.00 3.01 O ATOM 0 H ASP A 48 11.830 -8.250 5.879 1.00 1.32 H new ATOM 0 HA ASP A 48 12.752 -10.219 5.380 1.00 1.46 H new ATOM 0 HB2 ASP A 48 10.869 -12.159 5.058 1.00 2.16 H new ATOM 0 HB3 ASP A 48 11.449 -11.630 6.625 1.00 2.16 H new ATOM 725 N SER A 49 12.278 -9.403 2.830 1.00 1.59 N ATOM 726 CA SER A 49 12.308 -9.443 1.373 1.00 2.11 C ATOM 727 C SER A 49 13.666 -8.993 0.853 1.00 1.90 C ATOM 728 O SER A 49 14.120 -7.887 1.148 1.00 2.33 O ATOM 729 CB SER A 49 11.212 -8.548 0.804 1.00 3.03 C ATOM 730 OG SER A 49 11.480 -7.185 1.095 1.00 3.81 O ATOM 0 H SER A 49 12.762 -8.603 3.239 1.00 1.59 H new ATOM 0 HA SER A 49 12.135 -10.470 1.052 1.00 2.11 H new ATOM 0 HB2 SER A 49 11.143 -8.689 -0.275 1.00 3.03 H new ATOM 0 HB3 SER A 49 10.247 -8.833 1.225 1.00 3.03 H new ATOM 0 HG SER A 49 12.431 -7.076 1.303 1.00 3.81 H new ATOM 736 N GLU A 50 14.312 -9.855 0.075 1.00 1.92 N ATOM 737 CA GLU A 50 15.619 -9.547 -0.491 1.00 2.27 C ATOM 738 C GLU A 50 15.470 -8.980 -1.897 1.00 2.09 C ATOM 739 O GLU A 50 16.161 -8.033 -2.272 1.00 2.74 O ATOM 740 CB GLU A 50 16.481 -10.806 -0.526 1.00 3.06 C ATOM 741 CG GLU A 50 17.890 -10.537 -0.004 1.00 3.83 C ATOM 742 CD GLU A 50 17.955 -9.169 0.663 1.00 4.43 C ATOM 743 OE1 GLU A 50 17.259 -8.244 0.193 1.00 4.75 O ATOM 744 OE2 GLU A 50 18.700 -9.025 1.655 1.00 4.97 O ATOM 0 H GLU A 50 13.950 -10.774 -0.178 1.00 1.92 H new ATOM 0 HA GLU A 50 16.103 -8.799 0.137 1.00 2.27 H new ATOM 0 HB2 GLU A 50 16.012 -11.585 0.075 1.00 3.06 H new ATOM 0 HB3 GLU A 50 16.536 -11.181 -1.548 1.00 3.06 H new ATOM 0 HG2 GLU A 50 18.175 -11.311 0.709 1.00 3.83 H new ATOM 0 HG3 GLU A 50 18.604 -10.583 -0.826 1.00 3.83 H new ATOM 751 N LYS A 51 14.564 -9.567 -2.671 1.00 1.76 N ATOM 752 CA LYS A 51 14.320 -9.124 -4.038 1.00 1.77 C ATOM 753 C LYS A 51 12.831 -9.168 -4.354 1.00 1.55 C ATOM 754 O LYS A 51 12.076 -9.907 -3.723 1.00 2.20 O ATOM 755 CB LYS A 51 15.084 -10.011 -5.016 1.00 2.14 C ATOM 756 CG LYS A 51 16.542 -10.179 -4.599 1.00 2.60 C ATOM 757 CD LYS A 51 17.294 -11.106 -5.547 1.00 3.36 C ATOM 758 CE LYS A 51 18.323 -10.344 -6.378 1.00 4.12 C ATOM 759 NZ LYS A 51 18.306 -10.784 -7.801 1.00 4.81 N ATOM 0 H LYS A 51 13.985 -10.353 -2.374 1.00 1.76 H new ATOM 0 HA LYS A 51 14.668 -8.096 -4.138 1.00 1.77 H new ATOM 0 HB2 LYS A 51 14.606 -10.989 -5.072 1.00 2.14 H new ATOM 0 HB3 LYS A 51 15.038 -9.577 -6.015 1.00 2.14 H new ATOM 0 HG2 LYS A 51 17.030 -9.204 -4.579 1.00 2.60 H new ATOM 0 HG3 LYS A 51 16.587 -10.579 -3.586 1.00 2.60 H new ATOM 0 HD2 LYS A 51 17.794 -11.886 -4.973 1.00 3.36 H new ATOM 0 HD3 LYS A 51 16.585 -11.602 -6.210 1.00 3.36 H new ATOM 0 HE2 LYS A 51 18.117 -9.275 -6.324 1.00 4.12 H new ATOM 0 HE3 LYS A 51 19.318 -10.499 -5.960 1.00 4.12 H new ATOM 0 HZ1 LYS A 51 19.016 -10.247 -8.339 1.00 4.81 H new ATOM 0 HZ2 LYS A 51 18.526 -11.799 -7.853 1.00 4.81 H new ATOM 0 HZ3 LYS A 51 17.363 -10.613 -8.206 1.00 4.81 H new ATOM 773 N SER A 52 12.413 -8.370 -5.333 1.00 1.19 N ATOM 774 CA SER A 52 11.012 -8.317 -5.732 1.00 1.04 C ATOM 775 C SER A 52 10.115 -8.132 -4.513 1.00 0.92 C ATOM 776 O SER A 52 9.654 -9.105 -3.917 1.00 1.19 O ATOM 777 CB SER A 52 10.635 -9.596 -6.465 1.00 1.25 C ATOM 778 OG SER A 52 11.171 -9.594 -7.779 1.00 2.03 O ATOM 0 H SER A 52 13.026 -7.751 -5.864 1.00 1.19 H new ATOM 0 HA SER A 52 10.871 -7.466 -6.398 1.00 1.04 H new ATOM 0 HB2 SER A 52 11.008 -10.460 -5.915 1.00 1.25 H new ATOM 0 HB3 SER A 52 9.550 -9.690 -6.509 1.00 1.25 H new ATOM 0 HG SER A 52 10.921 -10.424 -8.236 1.00 2.03 H new ATOM 784 N ASN A 53 9.876 -6.877 -4.146 1.00 0.68 N ATOM 785 CA ASN A 53 9.041 -6.562 -2.996 1.00 0.61 C ATOM 786 C ASN A 53 7.568 -6.756 -3.332 1.00 0.59 C ATOM 787 O ASN A 53 7.217 -7.103 -4.459 1.00 0.99 O ATOM 788 CB ASN A 53 9.284 -5.125 -2.549 1.00 0.60 C ATOM 789 CG ASN A 53 10.686 -4.982 -1.970 1.00 0.89 C ATOM 790 OD1 ASN A 53 11.507 -5.893 -2.071 1.00 1.68 O ATOM 791 ND2 ASN A 53 10.961 -3.834 -1.362 1.00 1.28 N ATOM 0 H ASN A 53 10.250 -6.061 -4.631 1.00 0.68 H new ATOM 0 HA ASN A 53 9.306 -7.240 -2.184 1.00 0.61 H new ATOM 0 HB2 ASN A 53 9.161 -4.448 -3.395 1.00 0.60 H new ATOM 0 HB3 ASN A 53 8.544 -4.839 -1.802 1.00 0.60 H new ATOM 0 HD21 ASN A 53 11.884 -3.680 -0.955 1.00 1.28 H new ATOM 0 HD22 ASN A 53 10.249 -3.106 -1.302 1.00 1.28 H new ATOM 798 N LEU A 54 6.713 -6.527 -2.343 1.00 0.55 N ATOM 799 CA LEU A 54 5.275 -6.673 -2.522 1.00 0.51 C ATOM 800 C LEU A 54 4.532 -6.136 -1.306 1.00 0.44 C ATOM 801 O LEU A 54 4.394 -6.826 -0.296 1.00 0.57 O ATOM 802 CB LEU A 54 4.923 -8.142 -2.738 1.00 0.65 C ATOM 803 CG LEU A 54 4.120 -8.343 -4.018 1.00 0.82 C ATOM 804 CD1 LEU A 54 4.740 -9.441 -4.876 1.00 1.49 C ATOM 805 CD2 LEU A 54 2.664 -8.666 -3.696 1.00 1.49 C ATOM 0 H LEU A 54 6.993 -6.238 -1.405 1.00 0.55 H new ATOM 0 HA LEU A 54 4.973 -6.100 -3.399 1.00 0.51 H new ATOM 0 HB2 LEU A 54 5.838 -8.733 -2.785 1.00 0.65 H new ATOM 0 HB3 LEU A 54 4.350 -8.509 -1.887 1.00 0.65 H new ATOM 0 HG LEU A 54 4.144 -7.413 -4.586 1.00 0.82 H new ATOM 0 HD11 LEU A 54 4.152 -9.569 -5.785 1.00 1.49 H new ATOM 0 HD12 LEU A 54 5.760 -9.164 -5.140 1.00 1.49 H new ATOM 0 HD13 LEU A 54 4.752 -10.377 -4.317 1.00 1.49 H new ATOM 0 HD21 LEU A 54 2.109 -8.806 -4.623 1.00 1.49 H new ATOM 0 HD22 LEU A 54 2.616 -9.580 -3.103 1.00 1.49 H new ATOM 0 HD23 LEU A 54 2.225 -7.844 -3.131 1.00 1.49 H new ATOM 817 N ILE A 55 4.054 -4.902 -1.410 1.00 0.31 N ATOM 818 CA ILE A 55 3.323 -4.270 -0.316 1.00 0.26 C ATOM 819 C ILE A 55 1.896 -4.798 -0.263 1.00 0.27 C ATOM 820 O ILE A 55 1.326 -5.178 -1.287 1.00 0.34 O ATOM 821 CB ILE A 55 3.313 -2.755 -0.494 1.00 0.27 C ATOM 822 CG1 ILE A 55 4.699 -2.253 -0.906 1.00 0.31 C ATOM 823 CG2 ILE A 55 2.843 -2.063 0.785 1.00 0.31 C ATOM 824 CD1 ILE A 55 4.763 -0.728 -0.944 1.00 0.35 C ATOM 0 H ILE A 55 4.159 -4.318 -2.240 1.00 0.31 H new ATOM 0 HA ILE A 55 3.823 -4.511 0.622 1.00 0.26 H new ATOM 0 HB ILE A 55 2.610 -2.508 -1.290 1.00 0.27 H new ATOM 0 HG12 ILE A 55 5.445 -2.631 -0.206 1.00 0.31 H new ATOM 0 HG13 ILE A 55 4.953 -2.652 -1.888 1.00 0.31 H new ATOM 0 HG21 ILE A 55 2.844 -0.983 0.636 1.00 0.31 H new ATOM 0 HG22 ILE A 55 1.834 -2.395 1.029 1.00 0.31 H new ATOM 0 HG23 ILE A 55 3.516 -2.316 1.604 1.00 0.31 H new ATOM 0 HD11 ILE A 55 5.763 -0.413 -1.241 1.00 0.35 H new ATOM 0 HD12 ILE A 55 4.036 -0.351 -1.663 1.00 0.35 H new ATOM 0 HD13 ILE A 55 4.536 -0.330 0.045 1.00 0.35 H new ATOM 836 N ARG A 56 1.322 -4.826 0.935 1.00 0.29 N ATOM 837 CA ARG A 56 -0.038 -5.315 1.117 1.00 0.32 C ATOM 838 C ARG A 56 -0.981 -4.174 1.477 1.00 0.29 C ATOM 839 O ARG A 56 -0.773 -3.467 2.461 1.00 0.42 O ATOM 840 CB ARG A 56 -0.067 -6.377 2.211 1.00 0.42 C ATOM 841 CG ARG A 56 0.084 -7.782 1.631 1.00 0.55 C ATOM 842 CD ARG A 56 1.212 -8.553 2.309 1.00 0.84 C ATOM 843 NE ARG A 56 1.307 -9.902 1.763 1.00 1.44 N ATOM 844 CZ ARG A 56 0.970 -10.971 2.478 1.00 1.77 C ATOM 845 NH1 ARG A 56 1.771 -11.408 3.440 1.00 2.19 N ATOM 846 NH2 ARG A 56 -0.169 -11.603 2.232 1.00 2.33 N ATOM 0 H ARG A 56 1.778 -4.516 1.793 1.00 0.29 H new ATOM 0 HA ARG A 56 -0.373 -5.755 0.178 1.00 0.32 H new ATOM 0 HB2 ARG A 56 0.736 -6.188 2.924 1.00 0.42 H new ATOM 0 HB3 ARG A 56 -1.005 -6.308 2.762 1.00 0.42 H new ATOM 0 HG2 ARG A 56 -0.852 -8.327 1.750 1.00 0.55 H new ATOM 0 HG3 ARG A 56 0.281 -7.715 0.561 1.00 0.55 H new ATOM 0 HD2 ARG A 56 2.157 -8.029 2.165 1.00 0.84 H new ATOM 0 HD3 ARG A 56 1.034 -8.601 3.383 1.00 0.84 H new ATOM 0 HE ARG A 56 1.641 -10.029 0.808 1.00 1.44 H new ATOM 0 HH11 ARG A 56 2.648 -10.924 3.633 1.00 2.19 H new ATOM 0 HH12 ARG A 56 1.510 -12.228 3.987 1.00 2.19 H new ATOM 0 HH21 ARG A 56 -0.788 -11.269 1.493 1.00 2.33 H new ATOM 0 HH22 ARG A 56 -0.426 -12.423 2.781 1.00 2.33 H new ATOM 860 N ILE A 57 -2.024 -4.009 0.674 1.00 0.24 N ATOM 861 CA ILE A 57 -3.017 -2.963 0.897 1.00 0.24 C ATOM 862 C ILE A 57 -4.356 -3.599 1.242 1.00 0.26 C ATOM 863 O ILE A 57 -4.640 -4.720 0.821 1.00 0.40 O ATOM 864 CB ILE A 57 -3.170 -2.081 -0.347 1.00 0.26 C ATOM 865 CG1 ILE A 57 -1.838 -1.904 -1.072 1.00 0.28 C ATOM 866 CG2 ILE A 57 -3.757 -0.724 0.026 1.00 0.35 C ATOM 867 CD1 ILE A 57 -1.487 -3.135 -1.898 1.00 1.32 C ATOM 0 H ILE A 57 -2.206 -4.590 -0.144 1.00 0.24 H new ATOM 0 HA ILE A 57 -2.682 -2.337 1.724 1.00 0.24 H new ATOM 0 HB ILE A 57 -3.857 -2.584 -1.027 1.00 0.26 H new ATOM 0 HG12 ILE A 57 -1.889 -1.030 -1.722 1.00 0.28 H new ATOM 0 HG13 ILE A 57 -1.048 -1.715 -0.345 1.00 0.28 H new ATOM 0 HG21 ILE A 57 -3.858 -0.112 -0.871 1.00 0.35 H new ATOM 0 HG22 ILE A 57 -4.737 -0.864 0.482 1.00 0.35 H new ATOM 0 HG23 ILE A 57 -3.096 -0.224 0.734 1.00 0.35 H new ATOM 0 HD11 ILE A 57 -0.533 -2.976 -2.401 1.00 1.32 H new ATOM 0 HD12 ILE A 57 -1.411 -4.003 -1.243 1.00 1.32 H new ATOM 0 HD13 ILE A 57 -2.265 -3.308 -2.642 1.00 1.32 H new ATOM 879 N GLU A 58 -5.179 -2.896 2.012 1.00 0.23 N ATOM 880 CA GLU A 58 -6.478 -3.430 2.398 1.00 0.25 C ATOM 881 C GLU A 58 -7.409 -2.335 2.896 1.00 0.24 C ATOM 882 O GLU A 58 -7.014 -1.463 3.670 1.00 0.26 O ATOM 883 CB GLU A 58 -6.296 -4.484 3.485 1.00 0.32 C ATOM 884 CG GLU A 58 -7.628 -5.103 3.899 1.00 0.37 C ATOM 885 CD GLU A 58 -7.591 -5.514 5.365 1.00 0.82 C ATOM 886 OE1 GLU A 58 -6.520 -5.384 5.994 1.00 1.47 O ATOM 887 OE2 GLU A 58 -8.634 -5.964 5.883 1.00 1.56 O ATOM 0 H GLU A 58 -4.973 -1.966 2.377 1.00 0.23 H new ATOM 0 HA GLU A 58 -6.932 -3.880 1.515 1.00 0.25 H new ATOM 0 HB2 GLU A 58 -5.627 -5.266 3.125 1.00 0.32 H new ATOM 0 HB3 GLU A 58 -5.819 -4.032 4.354 1.00 0.32 H new ATOM 0 HG2 GLU A 58 -8.435 -4.388 3.736 1.00 0.37 H new ATOM 0 HG3 GLU A 58 -7.841 -5.972 3.277 1.00 0.37 H new ATOM 894 N GLY A 59 -8.656 -2.404 2.446 1.00 0.25 N ATOM 895 CA GLY A 59 -9.680 -1.444 2.829 1.00 0.27 C ATOM 896 C GLY A 59 -11.047 -2.105 2.756 1.00 0.39 C ATOM 897 O GLY A 59 -11.276 -3.141 3.383 1.00 0.59 O ATOM 0 H GLY A 59 -8.984 -3.127 1.806 1.00 0.25 H new ATOM 0 HA2 GLY A 59 -9.493 -1.081 3.840 1.00 0.27 H new ATOM 0 HA3 GLY A 59 -9.647 -0.578 2.168 1.00 0.27 H new ATOM 901 N ASP A 60 -11.948 -1.523 1.974 1.00 0.53 N ATOM 902 CA ASP A 60 -13.280 -2.090 1.816 1.00 0.70 C ATOM 903 C ASP A 60 -13.928 -1.619 0.522 1.00 0.59 C ATOM 904 O ASP A 60 -14.150 -2.414 -0.390 1.00 1.04 O ATOM 905 CB ASP A 60 -14.161 -1.737 3.012 1.00 1.22 C ATOM 906 CG ASP A 60 -14.469 -2.983 3.832 1.00 1.93 C ATOM 907 OD1 ASP A 60 -14.488 -4.089 3.251 1.00 2.66 O ATOM 908 OD2 ASP A 60 -14.690 -2.853 5.053 1.00 2.31 O ATOM 0 H ASP A 60 -11.783 -0.667 1.444 1.00 0.53 H new ATOM 0 HA ASP A 60 -13.177 -3.174 1.768 1.00 0.70 H new ATOM 0 HB2 ASP A 60 -13.658 -0.998 3.636 1.00 1.22 H new ATOM 0 HB3 ASP A 60 -15.090 -1.283 2.666 1.00 1.22 H new ATOM 913 N PRO A 61 -14.237 -0.317 0.413 1.00 0.72 N ATOM 914 CA PRO A 61 -14.856 0.229 -0.796 1.00 1.14 C ATOM 915 C PRO A 61 -13.855 0.310 -1.938 1.00 0.88 C ATOM 916 O PRO A 61 -12.713 -0.128 -1.804 1.00 1.22 O ATOM 917 CB PRO A 61 -15.320 1.617 -0.368 1.00 1.82 C ATOM 918 CG PRO A 61 -14.430 1.995 0.768 1.00 1.82 C ATOM 919 CD PRO A 61 -14.004 0.716 1.439 1.00 1.17 C ATOM 0 HA PRO A 61 -15.671 -0.391 -1.169 1.00 1.14 H new ATOM 0 HB2 PRO A 61 -15.236 2.330 -1.188 1.00 1.82 H new ATOM 0 HB3 PRO A 61 -16.366 1.605 -0.062 1.00 1.82 H new ATOM 0 HG2 PRO A 61 -13.563 2.550 0.410 1.00 1.82 H new ATOM 0 HG3 PRO A 61 -14.955 2.642 1.470 1.00 1.82 H new ATOM 0 HD2 PRO A 61 -12.957 0.752 1.739 1.00 1.17 H new ATOM 0 HD3 PRO A 61 -14.587 0.524 2.339 1.00 1.17 H new ATOM 927 N GLN A 62 -14.279 0.882 -3.058 1.00 0.64 N ATOM 928 CA GLN A 62 -13.402 1.028 -4.212 1.00 0.47 C ATOM 929 C GLN A 62 -12.108 1.725 -3.803 1.00 0.41 C ATOM 930 O GLN A 62 -11.080 1.585 -4.463 1.00 0.47 O ATOM 931 CB GLN A 62 -14.105 1.829 -5.303 1.00 0.69 C ATOM 932 CG GLN A 62 -15.428 1.183 -5.703 1.00 0.85 C ATOM 933 CD GLN A 62 -16.068 1.949 -6.854 1.00 1.34 C ATOM 934 OE1 GLN A 62 -16.865 2.862 -6.638 1.00 2.14 O ATOM 935 NE2 GLN A 62 -15.717 1.578 -8.081 1.00 1.73 N ATOM 0 H GLN A 62 -15.221 1.251 -3.191 1.00 0.64 H new ATOM 0 HA GLN A 62 -13.161 0.038 -4.599 1.00 0.47 H new ATOM 0 HB2 GLN A 62 -14.286 2.845 -4.951 1.00 0.69 H new ATOM 0 HB3 GLN A 62 -13.457 1.905 -6.176 1.00 0.69 H new ATOM 0 HG2 GLN A 62 -15.260 0.147 -5.997 1.00 0.85 H new ATOM 0 HG3 GLN A 62 -16.105 1.166 -4.849 1.00 0.85 H new ATOM 0 HE21 GLN A 62 -15.052 0.815 -8.213 1.00 1.73 H new ATOM 0 HE22 GLN A 62 -16.112 2.056 -8.891 1.00 1.73 H new ATOM 944 N GLY A 63 -12.166 2.482 -2.711 1.00 0.37 N ATOM 945 CA GLY A 63 -11.006 3.206 -2.214 1.00 0.34 C ATOM 946 C GLY A 63 -9.772 2.315 -2.122 1.00 0.27 C ATOM 947 O GLY A 63 -8.664 2.761 -2.416 1.00 0.29 O ATOM 0 H GLY A 63 -13.010 2.609 -2.153 1.00 0.37 H new ATOM 0 HA2 GLY A 63 -10.796 4.049 -2.872 1.00 0.34 H new ATOM 0 HA3 GLY A 63 -11.230 3.618 -1.230 1.00 0.34 H new ATOM 951 N VAL A 64 -9.952 1.062 -1.701 1.00 0.24 N ATOM 952 CA VAL A 64 -8.821 0.147 -1.564 1.00 0.21 C ATOM 953 C VAL A 64 -8.271 -0.271 -2.928 1.00 0.24 C ATOM 954 O VAL A 64 -7.071 -0.504 -3.069 1.00 0.28 O ATOM 955 CB VAL A 64 -9.198 -1.083 -0.722 1.00 0.24 C ATOM 956 CG1 VAL A 64 -9.969 -2.127 -1.526 1.00 0.30 C ATOM 957 CG2 VAL A 64 -7.938 -1.703 -0.129 1.00 0.26 C ATOM 0 H VAL A 64 -10.857 0.663 -1.452 1.00 0.24 H new ATOM 0 HA VAL A 64 -8.031 0.683 -1.039 1.00 0.21 H new ATOM 0 HB VAL A 64 -9.858 -0.744 0.076 1.00 0.24 H new ATOM 0 HG11 VAL A 64 -10.211 -2.975 -0.885 1.00 0.30 H new ATOM 0 HG12 VAL A 64 -10.890 -1.686 -1.907 1.00 0.30 H new ATOM 0 HG13 VAL A 64 -9.357 -2.467 -2.362 1.00 0.30 H new ATOM 0 HG21 VAL A 64 -8.207 -2.575 0.467 1.00 0.26 H new ATOM 0 HG22 VAL A 64 -7.269 -2.007 -0.934 1.00 0.26 H new ATOM 0 HG23 VAL A 64 -7.436 -0.971 0.504 1.00 0.26 H new ATOM 967 N GLN A 65 -9.140 -0.361 -3.930 1.00 0.25 N ATOM 968 CA GLN A 65 -8.704 -0.749 -5.267 1.00 0.30 C ATOM 969 C GLN A 65 -8.164 0.464 -6.020 1.00 0.30 C ATOM 970 O GLN A 65 -7.291 0.335 -6.882 1.00 0.34 O ATOM 971 CB GLN A 65 -9.853 -1.404 -6.040 1.00 0.37 C ATOM 972 CG GLN A 65 -10.926 -0.407 -6.461 1.00 0.42 C ATOM 973 CD GLN A 65 -11.283 -0.601 -7.929 1.00 0.78 C ATOM 974 OE1 GLN A 65 -10.407 -0.616 -8.795 1.00 1.56 O ATOM 975 NE2 GLN A 65 -12.571 -0.751 -8.210 1.00 0.82 N ATOM 0 H GLN A 65 -10.139 -0.173 -3.844 1.00 0.25 H new ATOM 0 HA GLN A 65 -7.901 -1.480 -5.173 1.00 0.30 H new ATOM 0 HB2 GLN A 65 -9.454 -1.897 -6.926 1.00 0.37 H new ATOM 0 HB3 GLN A 65 -10.306 -2.179 -5.421 1.00 0.37 H new ATOM 0 HG2 GLN A 65 -11.815 -0.537 -5.844 1.00 0.42 H new ATOM 0 HG3 GLN A 65 -10.571 0.610 -6.298 1.00 0.42 H new ATOM 0 HE21 GLN A 65 -13.262 -0.732 -7.460 1.00 0.82 H new ATOM 0 HE22 GLN A 65 -12.870 -0.886 -9.176 1.00 0.82 H new ATOM 984 N GLN A 66 -8.674 1.643 -5.676 1.00 0.29 N ATOM 985 CA GLN A 66 -8.237 2.882 -6.307 1.00 0.31 C ATOM 986 C GLN A 66 -6.888 3.300 -5.745 1.00 0.29 C ATOM 987 O GLN A 66 -5.971 3.644 -6.491 1.00 0.36 O ATOM 988 CB GLN A 66 -9.266 3.981 -6.075 1.00 0.35 C ATOM 989 CG GLN A 66 -10.494 3.787 -6.958 1.00 0.79 C ATOM 990 CD GLN A 66 -10.413 4.684 -8.187 1.00 1.10 C ATOM 991 OE1 GLN A 66 -9.352 5.218 -8.511 1.00 2.03 O ATOM 992 NE2 GLN A 66 -11.539 4.852 -8.873 1.00 1.31 N ATOM 0 H GLN A 66 -9.392 1.765 -4.962 1.00 0.29 H new ATOM 0 HA GLN A 66 -8.138 2.718 -7.380 1.00 0.31 H new ATOM 0 HB2 GLN A 66 -9.566 3.985 -5.027 1.00 0.35 H new ATOM 0 HB3 GLN A 66 -8.817 4.952 -6.282 1.00 0.35 H new ATOM 0 HG2 GLN A 66 -10.567 2.744 -7.266 1.00 0.79 H new ATOM 0 HG3 GLN A 66 -11.397 4.016 -6.392 1.00 0.79 H new ATOM 0 HE21 GLN A 66 -12.396 4.390 -8.568 1.00 1.31 H new ATOM 0 HE22 GLN A 66 -11.546 5.443 -9.704 1.00 1.31 H new ATOM 1001 N ALA A 67 -6.769 3.254 -4.422 1.00 0.26 N ATOM 1002 CA ALA A 67 -5.527 3.612 -3.755 1.00 0.27 C ATOM 1003 C ALA A 67 -4.442 2.613 -4.124 1.00 0.26 C ATOM 1004 O ALA A 67 -3.282 2.976 -4.313 1.00 0.30 O ATOM 1005 CB ALA A 67 -5.728 3.623 -2.243 1.00 0.29 C ATOM 0 H ALA A 67 -7.520 2.972 -3.792 1.00 0.26 H new ATOM 0 HA ALA A 67 -5.225 4.608 -4.077 1.00 0.27 H new ATOM 0 HB1 ALA A 67 -4.792 3.892 -1.753 1.00 0.29 H new ATOM 0 HB2 ALA A 67 -6.496 4.352 -1.983 1.00 0.29 H new ATOM 0 HB3 ALA A 67 -6.040 2.633 -1.910 1.00 0.29 H new ATOM 1011 N LYS A 68 -4.837 1.349 -4.233 1.00 0.25 N ATOM 1012 CA LYS A 68 -3.913 0.283 -4.591 1.00 0.28 C ATOM 1013 C LYS A 68 -3.259 0.585 -5.933 1.00 0.31 C ATOM 1014 O LYS A 68 -2.035 0.557 -6.060 1.00 0.44 O ATOM 1015 CB LYS A 68 -4.660 -1.047 -4.658 1.00 0.32 C ATOM 1016 CG LYS A 68 -3.758 -2.177 -5.147 1.00 0.37 C ATOM 1017 CD LYS A 68 -4.297 -2.813 -6.425 1.00 0.43 C ATOM 1018 CE LYS A 68 -3.176 -3.414 -7.269 1.00 0.57 C ATOM 1019 NZ LYS A 68 -3.718 -4.137 -8.453 1.00 0.88 N ATOM 0 H LYS A 68 -5.796 1.038 -4.077 1.00 0.25 H new ATOM 0 HA LYS A 68 -3.135 0.216 -3.831 1.00 0.28 H new ATOM 0 HB2 LYS A 68 -5.051 -1.295 -3.671 1.00 0.32 H new ATOM 0 HB3 LYS A 68 -5.516 -0.950 -5.325 1.00 0.32 H new ATOM 0 HG2 LYS A 68 -2.755 -1.790 -5.327 1.00 0.37 H new ATOM 0 HG3 LYS A 68 -3.672 -2.937 -4.370 1.00 0.37 H new ATOM 0 HD2 LYS A 68 -5.018 -3.590 -6.170 1.00 0.43 H new ATOM 0 HD3 LYS A 68 -4.831 -2.063 -7.009 1.00 0.43 H new ATOM 0 HE2 LYS A 68 -2.503 -2.623 -7.600 1.00 0.57 H new ATOM 0 HE3 LYS A 68 -2.587 -4.100 -6.660 1.00 0.57 H new ATOM 0 HZ1 LYS A 68 -2.932 -4.534 -9.007 1.00 0.88 H new ATOM 0 HZ2 LYS A 68 -4.341 -4.907 -8.135 1.00 0.88 H new ATOM 0 HZ3 LYS A 68 -4.260 -3.476 -9.046 1.00 0.88 H new ATOM 1033 N ARG A 69 -4.086 0.880 -6.933 1.00 0.36 N ATOM 1034 CA ARG A 69 -3.594 1.192 -8.266 1.00 0.43 C ATOM 1035 C ARG A 69 -2.787 2.486 -8.250 1.00 0.42 C ATOM 1036 O ARG A 69 -1.737 2.581 -8.884 1.00 0.46 O ATOM 1037 CB ARG A 69 -4.774 1.324 -9.224 1.00 0.50 C ATOM 1038 CG ARG A 69 -4.323 1.745 -10.618 1.00 1.02 C ATOM 1039 CD ARG A 69 -5.509 1.935 -11.558 1.00 1.36 C ATOM 1040 NE ARG A 69 -5.982 3.314 -11.508 1.00 1.81 N ATOM 1041 CZ ARG A 69 -5.190 4.337 -11.813 1.00 2.35 C ATOM 1042 NH1 ARG A 69 -5.113 4.769 -13.064 1.00 2.76 N ATOM 1043 NH2 ARG A 69 -4.474 4.928 -10.866 1.00 2.98 N ATOM 0 H ARG A 69 -5.102 0.909 -6.842 1.00 0.36 H new ATOM 0 HA ARG A 69 -2.942 0.385 -8.601 1.00 0.43 H new ATOM 0 HB2 ARG A 69 -5.302 0.372 -9.284 1.00 0.50 H new ATOM 0 HB3 ARG A 69 -5.480 2.057 -8.833 1.00 0.50 H new ATOM 0 HG2 ARG A 69 -3.757 2.674 -10.553 1.00 1.02 H new ATOM 0 HG3 ARG A 69 -3.651 0.991 -11.027 1.00 1.02 H new ATOM 0 HD2 ARG A 69 -5.218 1.681 -12.577 1.00 1.36 H new ATOM 0 HD3 ARG A 69 -6.315 1.257 -11.278 1.00 1.36 H new ATOM 0 HE ARG A 69 -6.946 3.498 -11.232 1.00 1.81 H new ATOM 0 HH11 ARG A 69 -5.662 4.316 -13.795 1.00 2.76 H new ATOM 0 HH12 ARG A 69 -4.505 5.554 -13.296 1.00 2.76 H new ATOM 0 HH21 ARG A 69 -4.531 4.598 -9.903 1.00 2.98 H new ATOM 0 HH22 ARG A 69 -3.866 5.713 -11.101 1.00 2.98 H new ATOM 1057 N GLU A 70 -3.288 3.480 -7.523 1.00 0.40 N ATOM 1058 CA GLU A 70 -2.618 4.773 -7.424 1.00 0.43 C ATOM 1059 C GLU A 70 -1.225 4.616 -6.824 1.00 0.44 C ATOM 1060 O GLU A 70 -0.271 5.252 -7.273 1.00 0.56 O ATOM 1061 CB GLU A 70 -3.445 5.722 -6.563 1.00 0.44 C ATOM 1062 CG GLU A 70 -2.792 7.097 -6.454 1.00 0.59 C ATOM 1063 CD GLU A 70 -3.422 8.061 -7.450 1.00 0.82 C ATOM 1064 OE1 GLU A 70 -3.663 7.651 -8.605 1.00 1.50 O ATOM 1065 OE2 GLU A 70 -3.673 9.226 -7.074 1.00 1.38 O ATOM 0 H GLU A 70 -4.157 3.415 -6.993 1.00 0.40 H new ATOM 0 HA GLU A 70 -2.519 5.186 -8.428 1.00 0.43 H new ATOM 0 HB2 GLU A 70 -4.443 5.825 -6.990 1.00 0.44 H new ATOM 0 HB3 GLU A 70 -3.567 5.297 -5.567 1.00 0.44 H new ATOM 0 HG2 GLU A 70 -2.907 7.483 -5.441 1.00 0.59 H new ATOM 0 HG3 GLU A 70 -1.722 7.015 -6.644 1.00 0.59 H new ATOM 1072 N LEU A 71 -1.116 3.769 -5.805 1.00 0.40 N ATOM 1073 CA LEU A 71 0.159 3.530 -5.138 1.00 0.47 C ATOM 1074 C LEU A 71 1.178 2.953 -6.112 1.00 0.52 C ATOM 1075 O LEU A 71 2.290 3.465 -6.235 1.00 0.60 O ATOM 1076 CB LEU A 71 -0.038 2.574 -3.965 1.00 0.51 C ATOM 1077 CG LEU A 71 -0.588 3.295 -2.738 1.00 0.78 C ATOM 1078 CD1 LEU A 71 -1.571 2.406 -1.984 1.00 1.08 C ATOM 1079 CD2 LEU A 71 0.547 3.743 -1.822 1.00 1.15 C ATOM 0 H LEU A 71 -1.897 3.236 -5.423 1.00 0.40 H new ATOM 0 HA LEU A 71 0.537 4.482 -4.767 1.00 0.47 H new ATOM 0 HB2 LEU A 71 -0.722 1.777 -4.256 1.00 0.51 H new ATOM 0 HB3 LEU A 71 0.913 2.103 -3.715 1.00 0.51 H new ATOM 0 HG LEU A 71 -1.123 4.182 -3.076 1.00 0.78 H new ATOM 0 HD11 LEU A 71 -1.951 2.940 -1.113 1.00 1.08 H new ATOM 0 HD12 LEU A 71 -2.402 2.144 -2.640 1.00 1.08 H new ATOM 0 HD13 LEU A 71 -1.065 1.497 -1.660 1.00 1.08 H new ATOM 0 HD21 LEU A 71 0.133 4.255 -0.953 1.00 1.15 H new ATOM 0 HD22 LEU A 71 1.115 2.872 -1.494 1.00 1.15 H new ATOM 0 HD23 LEU A 71 1.205 4.422 -2.364 1.00 1.15 H new ATOM 1091 N LEU A 72 0.796 1.883 -6.801 1.00 0.52 N ATOM 1092 CA LEU A 72 1.683 1.236 -7.762 1.00 0.63 C ATOM 1093 C LEU A 72 2.118 2.222 -8.838 1.00 0.67 C ATOM 1094 O LEU A 72 3.177 2.063 -9.446 1.00 0.83 O ATOM 1095 CB LEU A 72 0.981 0.044 -8.404 1.00 0.66 C ATOM 1096 CG LEU A 72 1.858 -1.205 -8.372 1.00 0.88 C ATOM 1097 CD1 LEU A 72 1.027 -2.456 -8.649 1.00 1.04 C ATOM 1098 CD2 LEU A 72 3.005 -1.086 -9.373 1.00 1.99 C ATOM 0 H LEU A 72 -0.121 1.445 -6.712 1.00 0.52 H new ATOM 0 HA LEU A 72 2.569 0.886 -7.231 1.00 0.63 H new ATOM 0 HB2 LEU A 72 0.045 -0.154 -7.881 1.00 0.66 H new ATOM 0 HB3 LEU A 72 0.725 0.284 -9.436 1.00 0.66 H new ATOM 0 HG LEU A 72 2.286 -1.295 -7.373 1.00 0.88 H new ATOM 0 HD11 LEU A 72 1.672 -3.334 -8.621 1.00 1.04 H new ATOM 0 HD12 LEU A 72 0.250 -2.552 -7.890 1.00 1.04 H new ATOM 0 HD13 LEU A 72 0.565 -2.376 -9.633 1.00 1.04 H new ATOM 0 HD21 LEU A 72 3.617 -1.987 -9.333 1.00 1.99 H new ATOM 0 HD22 LEU A 72 2.600 -0.966 -10.378 1.00 1.99 H new ATOM 0 HD23 LEU A 72 3.618 -0.220 -9.123 1.00 1.99 H new ATOM 1110 N GLU A 73 1.296 3.241 -9.074 1.00 0.64 N ATOM 1111 CA GLU A 73 1.597 4.252 -10.080 1.00 0.74 C ATOM 1112 C GLU A 73 2.566 5.287 -9.525 1.00 0.71 C ATOM 1113 O GLU A 73 3.741 5.312 -9.893 1.00 0.88 O ATOM 1114 CB GLU A 73 0.311 4.936 -10.532 1.00 0.82 C ATOM 1115 CG GLU A 73 -0.643 3.952 -11.204 1.00 1.00 C ATOM 1116 CD GLU A 73 -0.650 4.168 -12.712 1.00 1.41 C ATOM 1117 OE1 GLU A 73 -1.315 5.119 -13.173 1.00 2.05 O ATOM 1118 OE2 GLU A 73 0.009 3.386 -13.428 1.00 2.01 O ATOM 0 H GLU A 73 0.415 3.387 -8.581 1.00 0.64 H new ATOM 0 HA GLU A 73 2.063 3.762 -10.935 1.00 0.74 H new ATOM 0 HB2 GLU A 73 -0.181 5.391 -9.672 1.00 0.82 H new ATOM 0 HB3 GLU A 73 0.551 5.742 -11.226 1.00 0.82 H new ATOM 0 HG2 GLU A 73 -0.340 2.930 -10.978 1.00 1.00 H new ATOM 0 HG3 GLU A 73 -1.650 4.082 -10.807 1.00 1.00 H new ATOM 1125 N LEU A 74 2.069 6.143 -8.639 1.00 0.64 N ATOM 1126 CA LEU A 74 2.892 7.182 -8.033 1.00 0.71 C ATOM 1127 C LEU A 74 3.982 6.564 -7.168 1.00 0.82 C ATOM 1128 O LEU A 74 5.172 6.747 -7.425 1.00 1.13 O ATOM 1129 CB LEU A 74 2.023 8.109 -7.187 1.00 0.85 C ATOM 1130 CG LEU A 74 1.064 8.923 -8.050 1.00 0.99 C ATOM 1131 CD1 LEU A 74 -0.306 9.021 -7.387 1.00 1.19 C ATOM 1132 CD2 LEU A 74 1.632 10.312 -8.325 1.00 1.32 C ATOM 0 H LEU A 74 1.099 6.137 -8.324 1.00 0.64 H new ATOM 0 HA LEU A 74 3.363 7.758 -8.829 1.00 0.71 H new ATOM 0 HB2 LEU A 74 1.455 7.520 -6.467 1.00 0.85 H new ATOM 0 HB3 LEU A 74 2.660 8.783 -6.614 1.00 0.85 H new ATOM 0 HG LEU A 74 0.945 8.410 -9.004 1.00 0.99 H new ATOM 0 HD11 LEU A 74 -0.975 9.605 -8.019 1.00 1.19 H new ATOM 0 HD12 LEU A 74 -0.717 8.021 -7.251 1.00 1.19 H new ATOM 0 HD13 LEU A 74 -0.207 9.507 -6.416 1.00 1.19 H new ATOM 0 HD21 LEU A 74 0.932 10.876 -8.942 1.00 1.32 H new ATOM 0 HD22 LEU A 74 1.787 10.835 -7.381 1.00 1.32 H new ATOM 0 HD23 LEU A 74 2.584 10.219 -8.848 1.00 1.32 H new ATOM 1144 N ALA A 75 3.568 5.828 -6.140 1.00 0.78 N ATOM 1145 CA ALA A 75 4.509 5.178 -5.235 1.00 0.99 C ATOM 1146 C ALA A 75 5.409 6.211 -4.569 1.00 1.70 C ATOM 1147 O ALA A 75 6.615 6.245 -4.809 1.00 2.16 O ATOM 1148 CB ALA A 75 5.356 4.168 -6.001 1.00 1.14 C ATOM 0 H ALA A 75 2.587 5.667 -5.914 1.00 0.78 H new ATOM 0 HA ALA A 75 3.944 4.658 -4.462 1.00 0.99 H new ATOM 0 HB1 ALA A 75 6.056 3.687 -5.317 1.00 1.14 H new ATOM 0 HB2 ALA A 75 4.708 3.413 -6.447 1.00 1.14 H new ATOM 0 HB3 ALA A 75 5.911 4.680 -6.787 1.00 1.14 H new