USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 293 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 28 TYR OH : rot 106:sc= -0.322 USER MOD Set 1.2: A 59 GLN : amide:sc= -11.7! C(o=-12!,f=-8.4!) USER MOD Single : A 23 GLN : amide:sc= -1.07 K(o=-1.1,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -4.28! C(o=-4.3!,f=-3.5!) USER MOD Single : A 30 THR OG1 : rot 73:sc= 0.648 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0307 USER MOD Single : A 38 THR OG1 : rot -160:sc= 0 USER MOD Single : A 39 THR OG1 : rot -19:sc= -2.14! USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.29 X(o=-0.29,f=-0.43) USER MOD Single : A 49 SER OG : rot 180:sc= 0.0871 USER MOD Single : A 54 SER OG : rot 180:sc= -0.389 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N GLN A 23 -0.486 -3.689 -5.498 1.00 0.00 N ATOM 42 CA GLN A 23 0.862 -3.319 -4.980 1.00 0.00 C ATOM 43 C GLN A 23 0.714 -2.552 -3.669 1.00 0.00 C ATOM 44 O GLN A 23 -0.330 -1.991 -3.367 1.00 0.00 O ATOM 45 CB GLN A 23 1.580 -2.435 -5.997 1.00 0.00 C ATOM 46 CG GLN A 23 1.649 -3.155 -7.345 1.00 0.00 C ATOM 47 CD GLN A 23 1.768 -2.124 -8.470 1.00 0.00 C ATOM 48 OE1 GLN A 23 0.794 -1.799 -9.118 1.00 0.00 O ATOM 49 NE2 GLN A 23 2.932 -1.593 -8.730 1.00 0.00 N ATOM 0 HA GLN A 23 1.441 -4.227 -4.812 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.053 -1.487 -6.106 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.585 -2.202 -5.646 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.504 -3.831 -7.365 1.00 0.00 H new ATOM 0 HG3 GLN A 23 0.757 -3.765 -7.489 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.750 -1.866 -8.186 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.023 -0.905 -9.478 1.00 0.00 H new ATOM 58 N GLN A 24 1.745 -2.526 -2.873 1.00 0.00 N ATOM 59 CA GLN A 24 1.632 -1.800 -1.587 1.00 0.00 C ATOM 60 C GLN A 24 2.656 -0.677 -1.468 1.00 0.00 C ATOM 61 O GLN A 24 3.389 -0.372 -2.383 1.00 0.00 O ATOM 62 CB GLN A 24 1.786 -2.778 -0.420 1.00 0.00 C ATOM 63 CG GLN A 24 0.602 -2.622 0.537 1.00 0.00 C ATOM 64 CD GLN A 24 0.253 -3.983 1.142 1.00 0.00 C ATOM 65 OE1 GLN A 24 -0.457 -4.764 0.541 1.00 0.00 O ATOM 66 NE2 GLN A 24 0.726 -4.301 2.317 1.00 0.00 N ATOM 0 H GLN A 24 2.645 -2.969 -3.056 1.00 0.00 H new ATOM 0 HA GLN A 24 0.643 -1.343 -1.555 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.833 -3.801 -0.793 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.721 -2.587 0.107 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.850 -1.914 1.327 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.259 -2.217 0.005 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.322 -3.645 2.821 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.499 -5.206 2.730 1.00 0.00 H new ATOM 75 N CYS A 25 2.624 -0.015 -0.344 1.00 0.00 N ATOM 76 CA CYS A 25 3.489 1.159 -0.097 1.00 0.00 C ATOM 77 C CYS A 25 4.435 0.942 1.088 1.00 0.00 C ATOM 78 O CYS A 25 4.000 0.859 2.219 1.00 0.00 O ATOM 79 CB CYS A 25 2.561 2.314 0.288 1.00 0.00 C ATOM 80 SG CYS A 25 1.044 2.228 -0.681 1.00 0.00 S ATOM 0 H CYS A 25 2.011 -0.253 0.435 1.00 0.00 H new ATOM 0 HA CYS A 25 4.086 1.347 -0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.327 2.266 1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.061 3.267 0.115 1.00 0.00 H new ATOM 85 N ASN A 26 5.720 0.951 0.858 1.00 0.00 N ATOM 86 CA ASN A 26 6.664 0.865 2.005 1.00 0.00 C ATOM 87 C ASN A 26 6.779 2.312 2.481 1.00 0.00 C ATOM 88 O ASN A 26 7.665 3.048 2.094 1.00 0.00 O ATOM 89 CB ASN A 26 8.021 0.325 1.545 1.00 0.00 C ATOM 90 CG ASN A 26 9.115 0.779 2.516 1.00 0.00 C ATOM 91 OD1 ASN A 26 10.253 0.952 2.128 1.00 0.00 O ATOM 92 ND2 ASN A 26 8.814 0.981 3.769 1.00 0.00 N ATOM 0 H ASN A 26 6.152 1.013 -0.064 1.00 0.00 H new ATOM 0 HA ASN A 26 6.326 0.190 2.791 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.993 -0.764 1.498 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.243 0.682 0.539 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.535 1.285 4.424 1.00 0.00 H new ATOM 0 HD22 ASN A 26 7.858 0.835 4.094 1.00 0.00 H new ATOM 99 N TRP A 27 5.800 2.739 3.225 1.00 0.00 N ATOM 100 CA TRP A 27 5.713 4.162 3.650 1.00 0.00 C ATOM 101 C TRP A 27 6.791 4.562 4.663 1.00 0.00 C ATOM 102 O TRP A 27 6.663 4.298 5.841 1.00 0.00 O ATOM 103 CB TRP A 27 4.344 4.376 4.294 1.00 0.00 C ATOM 104 CG TRP A 27 3.882 5.745 4.003 1.00 0.00 C ATOM 105 CD1 TRP A 27 3.374 6.592 4.910 1.00 0.00 C ATOM 106 CD2 TRP A 27 3.862 6.430 2.729 1.00 0.00 C ATOM 107 NE1 TRP A 27 3.054 7.780 4.279 1.00 0.00 N ATOM 108 CE2 TRP A 27 3.339 7.727 2.928 1.00 0.00 C ATOM 109 CE3 TRP A 27 4.252 6.058 1.431 1.00 0.00 C ATOM 110 CZ2 TRP A 27 3.208 8.628 1.874 1.00 0.00 C ATOM 111 CZ3 TRP A 27 4.120 6.957 0.377 1.00 0.00 C ATOM 112 CH2 TRP A 27 3.601 8.243 0.592 1.00 0.00 C ATOM 0 H TRP A 27 5.040 2.149 3.564 1.00 0.00 H new ATOM 0 HA TRP A 27 5.862 4.779 2.764 1.00 0.00 H new ATOM 0 HB2 TRP A 27 3.630 3.648 3.909 1.00 0.00 H new ATOM 0 HB3 TRP A 27 4.407 4.222 5.371 1.00 0.00 H new ATOM 0 HD1 TRP A 27 3.237 6.381 5.960 1.00 0.00 H new ATOM 0 HE1 TRP A 27 2.658 8.593 4.751 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.655 5.072 1.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.806 9.615 2.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 4.420 6.662 -0.618 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.506 8.933 -0.233 1.00 0.00 H new ATOM 123 N TYR A 28 7.814 5.255 4.214 1.00 0.00 N ATOM 124 CA TYR A 28 8.885 5.745 5.137 1.00 0.00 C ATOM 125 C TYR A 28 9.049 4.834 6.356 1.00 0.00 C ATOM 126 O TYR A 28 9.286 5.292 7.455 1.00 0.00 O ATOM 127 CB TYR A 28 8.540 7.157 5.611 1.00 0.00 C ATOM 128 CG TYR A 28 7.720 7.887 4.564 1.00 0.00 C ATOM 129 CD1 TYR A 28 8.277 8.172 3.313 1.00 0.00 C ATOM 130 CD2 TYR A 28 6.407 8.283 4.845 1.00 0.00 C ATOM 131 CE1 TYR A 28 7.529 8.850 2.342 1.00 0.00 C ATOM 132 CE2 TYR A 28 5.658 8.962 3.874 1.00 0.00 C ATOM 133 CZ TYR A 28 6.219 9.245 2.624 1.00 0.00 C ATOM 134 OH TYR A 28 5.478 9.913 1.670 1.00 0.00 O ATOM 0 H TYR A 28 7.951 5.504 3.234 1.00 0.00 H new ATOM 0 HA TYR A 28 9.825 5.744 4.585 1.00 0.00 H new ATOM 0 HB2 TYR A 28 7.983 7.106 6.546 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.456 7.712 5.815 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.290 7.867 3.094 1.00 0.00 H new ATOM 0 HD2 TYR A 28 5.972 8.066 5.809 1.00 0.00 H new ATOM 0 HE1 TYR A 28 7.964 9.067 1.378 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.645 9.267 4.091 1.00 0.00 H new ATOM 0 HH TYR A 28 4.810 9.305 1.290 1.00 0.00 H new ATOM 144 N GLY A 29 8.931 3.554 6.175 1.00 0.00 N ATOM 145 CA GLY A 29 9.088 2.623 7.329 1.00 0.00 C ATOM 146 C GLY A 29 7.711 2.182 7.825 1.00 0.00 C ATOM 147 O GLY A 29 7.506 1.950 8.999 1.00 0.00 O ATOM 0 H GLY A 29 8.733 3.108 5.280 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.673 1.753 7.030 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.635 3.114 8.134 1.00 0.00 H new ATOM 151 N THR A 30 6.770 2.059 6.934 1.00 0.00 N ATOM 152 CA THR A 30 5.406 1.628 7.339 1.00 0.00 C ATOM 153 C THR A 30 4.750 0.925 6.154 1.00 0.00 C ATOM 154 O THR A 30 5.320 0.846 5.083 1.00 0.00 O ATOM 155 CB THR A 30 4.575 2.850 7.739 1.00 0.00 C ATOM 156 OG1 THR A 30 5.433 3.852 8.265 1.00 0.00 O ATOM 157 CG2 THR A 30 3.549 2.446 8.799 1.00 0.00 C ATOM 0 H THR A 30 6.888 2.240 5.937 1.00 0.00 H new ATOM 0 HA THR A 30 5.466 0.950 8.190 1.00 0.00 H new ATOM 0 HB THR A 30 4.055 3.239 6.864 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.945 4.260 7.536 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.958 3.316 9.083 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.891 1.677 8.394 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.066 2.056 9.676 1.00 0.00 H new ATOM 165 N LEU A 31 3.571 0.400 6.324 1.00 0.00 N ATOM 166 CA LEU A 31 2.919 -0.303 5.191 1.00 0.00 C ATOM 167 C LEU A 31 1.500 0.203 4.986 1.00 0.00 C ATOM 168 O LEU A 31 0.772 0.471 5.921 1.00 0.00 O ATOM 169 CB LEU A 31 2.893 -1.802 5.480 1.00 0.00 C ATOM 170 CG LEU A 31 3.957 -2.513 4.639 1.00 0.00 C ATOM 171 CD1 LEU A 31 5.241 -1.678 4.607 1.00 0.00 C ATOM 172 CD2 LEU A 31 4.257 -3.880 5.256 1.00 0.00 C ATOM 0 H LEU A 31 3.035 0.427 7.192 1.00 0.00 H new ATOM 0 HA LEU A 31 3.487 -0.108 4.282 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.076 -1.980 6.540 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.907 -2.208 5.254 1.00 0.00 H new ATOM 0 HG LEU A 31 3.586 -2.639 3.622 1.00 0.00 H new ATOM 0 HD11 LEU A 31 5.993 -2.190 4.007 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.030 -0.703 4.169 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.615 -1.546 5.622 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.014 -4.390 4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.625 -3.747 6.274 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.346 -4.479 5.275 1.00 0.00 H new ATOM 184 N TYR A 32 1.112 0.330 3.753 1.00 0.00 N ATOM 185 CA TYR A 32 -0.259 0.815 3.437 1.00 0.00 C ATOM 186 C TYR A 32 -0.708 0.203 2.108 1.00 0.00 C ATOM 187 O TYR A 32 0.093 0.019 1.215 1.00 0.00 O ATOM 188 CB TYR A 32 -0.244 2.342 3.297 1.00 0.00 C ATOM 189 CG TYR A 32 -0.101 2.986 4.657 1.00 0.00 C ATOM 190 CD1 TYR A 32 1.133 2.966 5.316 1.00 0.00 C ATOM 191 CD2 TYR A 32 -1.203 3.610 5.255 1.00 0.00 C ATOM 192 CE1 TYR A 32 1.265 3.567 6.573 1.00 0.00 C ATOM 193 CE2 TYR A 32 -1.072 4.211 6.512 1.00 0.00 C ATOM 194 CZ TYR A 32 0.163 4.189 7.172 1.00 0.00 C ATOM 195 OH TYR A 32 0.294 4.780 8.412 1.00 0.00 O ATOM 0 H TYR A 32 1.690 0.117 2.940 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.941 0.526 4.237 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.580 2.648 2.653 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.164 2.681 2.820 1.00 0.00 H new ATOM 0 HD1 TYR A 32 1.984 2.487 4.855 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.155 3.627 4.745 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.218 3.551 7.081 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.923 4.691 6.973 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.565 5.167 8.683 1.00 0.00 H new ATOM 205 N PRO A 33 -1.981 -0.074 2.005 1.00 0.00 N ATOM 206 CA PRO A 33 -2.562 -0.640 0.779 1.00 0.00 C ATOM 207 C PRO A 33 -2.668 0.470 -0.261 1.00 0.00 C ATOM 208 O PRO A 33 -3.017 1.586 0.059 1.00 0.00 O ATOM 209 CB PRO A 33 -3.940 -1.133 1.222 1.00 0.00 C ATOM 210 CG PRO A 33 -4.292 -0.337 2.503 1.00 0.00 C ATOM 211 CD PRO A 33 -2.957 0.162 3.088 1.00 0.00 C ATOM 0 HA PRO A 33 -1.977 -1.443 0.330 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -4.683 -0.964 0.442 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -3.925 -2.205 1.421 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.951 0.500 2.271 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.818 -0.968 3.220 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -3.008 1.217 3.356 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -2.689 -0.384 3.993 1.00 0.00 H new ATOM 219 N LEU A 34 -2.343 0.202 -1.492 1.00 0.00 N ATOM 220 CA LEU A 34 -2.401 1.277 -2.503 1.00 0.00 C ATOM 221 C LEU A 34 -3.814 1.522 -3.018 1.00 0.00 C ATOM 222 O LEU A 34 -4.553 0.625 -3.376 1.00 0.00 O ATOM 223 CB LEU A 34 -1.447 0.915 -3.640 1.00 0.00 C ATOM 224 CG LEU A 34 -1.999 1.348 -4.995 1.00 0.00 C ATOM 225 CD1 LEU A 34 -2.033 2.883 -5.109 1.00 0.00 C ATOM 226 CD2 LEU A 34 -1.110 0.756 -6.090 1.00 0.00 C ATOM 0 H LEU A 34 -2.042 -0.710 -1.836 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.094 2.214 -2.039 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.481 1.391 -3.471 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.276 -0.161 -3.643 1.00 0.00 H new ATOM 0 HG LEU A 34 -3.021 0.986 -5.104 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.430 3.167 -6.084 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.670 3.292 -4.325 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.023 3.278 -5.000 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.489 1.055 -7.067 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.091 1.122 -5.969 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.116 -0.331 -6.015 1.00 0.00 H new ATOM 238 N CYS A 35 -4.131 2.773 -3.110 1.00 0.00 N ATOM 239 CA CYS A 35 -5.431 3.220 -3.659 1.00 0.00 C ATOM 240 C CYS A 35 -5.206 3.552 -5.133 1.00 0.00 C ATOM 241 O CYS A 35 -4.753 4.627 -5.471 1.00 0.00 O ATOM 242 CB CYS A 35 -5.857 4.494 -2.950 1.00 0.00 C ATOM 243 SG CYS A 35 -7.511 4.284 -2.249 1.00 0.00 S ATOM 0 H CYS A 35 -3.519 3.534 -2.816 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.192 2.450 -3.529 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.146 4.736 -2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.853 5.329 -3.650 1.00 0.00 H new ATOM 248 N VAL A 36 -5.487 2.642 -6.008 1.00 0.00 N ATOM 249 CA VAL A 36 -5.249 2.917 -7.453 1.00 0.00 C ATOM 250 C VAL A 36 -6.334 3.850 -7.998 1.00 0.00 C ATOM 251 O VAL A 36 -6.058 4.716 -8.800 1.00 0.00 O ATOM 252 CB VAL A 36 -5.199 1.599 -8.225 1.00 0.00 C ATOM 253 CG1 VAL A 36 -5.453 1.850 -9.714 1.00 0.00 C ATOM 254 CG2 VAL A 36 -3.805 0.989 -8.040 1.00 0.00 C ATOM 0 H VAL A 36 -5.870 1.721 -5.794 1.00 0.00 H new ATOM 0 HA VAL A 36 -4.290 3.419 -7.578 1.00 0.00 H new ATOM 0 HB VAL A 36 -5.966 0.921 -7.851 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -5.415 0.904 -10.254 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -6.436 2.303 -9.844 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.689 2.522 -10.105 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -3.746 0.046 -8.583 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.053 1.677 -8.425 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -3.624 0.809 -6.980 1.00 0.00 H new ATOM 264 N THR A 37 -7.553 3.724 -7.553 1.00 0.00 N ATOM 265 CA THR A 37 -8.597 4.668 -8.044 1.00 0.00 C ATOM 266 C THR A 37 -8.272 6.018 -7.444 1.00 0.00 C ATOM 267 O THR A 37 -8.440 7.048 -8.067 1.00 0.00 O ATOM 268 CB THR A 37 -9.988 4.207 -7.601 1.00 0.00 C ATOM 269 OG1 THR A 37 -9.908 3.659 -6.292 1.00 0.00 O ATOM 270 CG2 THR A 37 -10.508 3.144 -8.571 1.00 0.00 C ATOM 0 H THR A 37 -7.869 3.022 -6.883 1.00 0.00 H new ATOM 0 HA THR A 37 -8.604 4.713 -9.133 1.00 0.00 H new ATOM 0 HB THR A 37 -10.670 5.057 -7.598 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.798 3.365 -6.006 1.00 0.00 H new ATOM 0 HG21 THR A 37 -11.498 2.816 -8.255 1.00 0.00 H new ATOM 0 HG22 THR A 37 -10.568 3.565 -9.574 1.00 0.00 H new ATOM 0 HG23 THR A 37 -9.828 2.292 -8.576 1.00 0.00 H new ATOM 278 N THR A 38 -7.743 6.017 -6.258 1.00 0.00 N ATOM 279 CA THR A 38 -7.337 7.297 -5.654 1.00 0.00 C ATOM 280 C THR A 38 -5.834 7.450 -5.892 1.00 0.00 C ATOM 281 O THR A 38 -5.126 8.123 -5.174 1.00 0.00 O ATOM 282 CB THR A 38 -7.642 7.336 -4.164 1.00 0.00 C ATOM 283 OG1 THR A 38 -9.048 7.333 -3.963 1.00 0.00 O ATOM 284 CG2 THR A 38 -7.042 8.619 -3.616 1.00 0.00 C ATOM 0 H THR A 38 -7.577 5.188 -5.688 1.00 0.00 H new ATOM 0 HA THR A 38 -7.895 8.116 -6.109 1.00 0.00 H new ATOM 0 HB THR A 38 -7.223 6.467 -3.657 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.251 7.671 -3.066 1.00 0.00 H new ATOM 0 HG21 THR A 38 -7.240 8.685 -2.546 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.965 8.619 -3.787 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.490 9.475 -4.121 1.00 0.00 H new ATOM 292 N THR A 39 -5.363 6.847 -6.947 1.00 0.00 N ATOM 293 CA THR A 39 -3.922 6.961 -7.315 1.00 0.00 C ATOM 294 C THR A 39 -3.621 8.432 -7.543 1.00 0.00 C ATOM 295 O THR A 39 -2.485 8.859 -7.619 1.00 0.00 O ATOM 296 CB THR A 39 -3.651 6.196 -8.612 1.00 0.00 C ATOM 297 OG1 THR A 39 -2.330 6.477 -9.051 1.00 0.00 O ATOM 298 CG2 THR A 39 -4.644 6.642 -9.686 1.00 0.00 C ATOM 0 H THR A 39 -5.921 6.273 -7.579 1.00 0.00 H new ATOM 0 HA THR A 39 -3.299 6.547 -6.522 1.00 0.00 H new ATOM 0 HB THR A 39 -3.763 5.126 -8.435 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.013 7.301 -8.626 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.450 6.097 -10.610 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.660 6.437 -9.350 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.530 7.711 -9.865 1.00 0.00 H new ATOM 306 N ASN A 40 -4.660 9.195 -7.658 1.00 0.00 N ATOM 307 CA ASN A 40 -4.544 10.650 -7.887 1.00 0.00 C ATOM 308 C ASN A 40 -4.326 11.359 -6.543 1.00 0.00 C ATOM 309 O ASN A 40 -4.913 12.386 -6.264 1.00 0.00 O ATOM 310 CB ASN A 40 -5.863 11.097 -8.496 1.00 0.00 C ATOM 311 CG ASN A 40 -5.631 12.285 -9.432 1.00 0.00 C ATOM 312 OD1 ASN A 40 -5.989 13.402 -9.114 1.00 0.00 O ATOM 313 ND2 ASN A 40 -5.042 12.090 -10.580 1.00 0.00 N ATOM 0 H ASN A 40 -5.620 8.856 -7.600 1.00 0.00 H new ATOM 0 HA ASN A 40 -3.707 10.888 -8.543 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -6.317 10.273 -9.047 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.561 11.376 -7.707 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -4.882 12.875 -11.211 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -4.742 11.152 -10.846 1.00 0.00 H new ATOM 320 N GLY A 41 -3.494 10.802 -5.708 1.00 0.00 N ATOM 321 CA GLY A 41 -3.229 11.409 -4.372 1.00 0.00 C ATOM 322 C GLY A 41 -3.571 10.387 -3.283 1.00 0.00 C ATOM 323 O GLY A 41 -3.668 9.204 -3.540 1.00 0.00 O ATOM 0 H GLY A 41 -2.980 9.941 -5.896 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.183 11.706 -4.294 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -3.827 12.311 -4.243 1.00 0.00 H new ATOM 327 N TRP A 42 -3.760 10.829 -2.072 1.00 0.00 N ATOM 328 CA TRP A 42 -4.101 9.873 -0.978 1.00 0.00 C ATOM 329 C TRP A 42 -5.589 9.517 -1.046 1.00 0.00 C ATOM 330 O TRP A 42 -6.422 10.344 -1.359 1.00 0.00 O ATOM 331 CB TRP A 42 -3.813 10.518 0.375 1.00 0.00 C ATOM 332 CG TRP A 42 -2.423 10.199 0.830 1.00 0.00 C ATOM 333 CD1 TRP A 42 -1.292 10.818 0.417 1.00 0.00 C ATOM 334 CD2 TRP A 42 -2.005 9.198 1.797 1.00 0.00 C ATOM 335 NE1 TRP A 42 -0.218 10.275 1.085 1.00 0.00 N ATOM 336 CE2 TRP A 42 -0.604 9.269 1.947 1.00 0.00 C ATOM 337 CE3 TRP A 42 -2.706 8.249 2.552 1.00 0.00 C ATOM 338 CZ2 TRP A 42 0.077 8.424 2.826 1.00 0.00 C ATOM 339 CZ3 TRP A 42 -2.029 7.397 3.433 1.00 0.00 C ATOM 340 CH2 TRP A 42 -0.639 7.484 3.573 1.00 0.00 C ATOM 0 H TRP A 42 -3.694 11.807 -1.791 1.00 0.00 H new ATOM 0 HA TRP A 42 -3.500 8.972 -1.096 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.938 11.598 0.302 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -4.533 10.163 1.113 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.241 11.609 -0.317 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.747 10.580 0.958 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.779 8.174 2.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 1.150 8.496 2.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -2.582 6.669 4.008 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.121 6.827 4.256 1.00 0.00 H new ATOM 351 N GLY A 43 -5.929 8.291 -0.748 1.00 0.00 N ATOM 352 CA GLY A 43 -7.361 7.878 -0.786 1.00 0.00 C ATOM 353 C GLY A 43 -7.667 6.972 0.408 1.00 0.00 C ATOM 354 O GLY A 43 -6.873 6.840 1.319 1.00 0.00 O ATOM 0 H GLY A 43 -5.274 7.556 -0.479 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -8.004 8.758 -0.762 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -7.574 7.353 -1.717 1.00 0.00 H new ATOM 358 N TRP A 44 -8.812 6.346 0.411 1.00 0.00 N ATOM 359 CA TRP A 44 -9.172 5.445 1.545 1.00 0.00 C ATOM 360 C TRP A 44 -9.881 4.201 1.001 1.00 0.00 C ATOM 361 O TRP A 44 -10.909 4.293 0.362 1.00 0.00 O ATOM 362 CB TRP A 44 -10.107 6.180 2.505 1.00 0.00 C ATOM 363 CG TRP A 44 -10.315 5.356 3.725 1.00 0.00 C ATOM 364 CD1 TRP A 44 -11.259 4.408 3.865 1.00 0.00 C ATOM 365 CD2 TRP A 44 -9.586 5.390 4.979 1.00 0.00 C ATOM 366 NE1 TRP A 44 -11.155 3.858 5.124 1.00 0.00 N ATOM 367 CE2 TRP A 44 -10.143 4.428 5.843 1.00 0.00 C ATOM 368 CE3 TRP A 44 -8.508 6.154 5.442 1.00 0.00 C ATOM 369 CZ2 TRP A 44 -9.662 4.221 7.120 1.00 0.00 C ATOM 370 CZ3 TRP A 44 -8.007 5.953 6.742 1.00 0.00 C ATOM 371 CH2 TRP A 44 -8.585 4.985 7.581 1.00 0.00 C ATOM 0 H TRP A 44 -9.516 6.419 -0.324 1.00 0.00 H new ATOM 0 HA TRP A 44 -8.266 5.149 2.074 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -9.682 7.147 2.775 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -11.063 6.377 2.019 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -11.981 4.124 3.113 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -11.760 3.116 5.476 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -8.060 6.899 4.801 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -10.113 3.475 7.758 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -7.176 6.545 7.096 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -8.199 4.832 8.578 1.00 0.00 H new ATOM 382 N GLU A 45 -9.340 3.040 1.249 1.00 0.00 N ATOM 383 CA GLU A 45 -9.985 1.795 0.744 1.00 0.00 C ATOM 384 C GLU A 45 -9.544 0.609 1.604 1.00 0.00 C ATOM 385 O GLU A 45 -8.657 0.724 2.426 1.00 0.00 O ATOM 386 CB GLU A 45 -9.566 1.556 -0.708 1.00 0.00 C ATOM 387 CG GLU A 45 -10.626 0.708 -1.413 1.00 0.00 C ATOM 388 CD GLU A 45 -10.453 0.830 -2.928 1.00 0.00 C ATOM 389 OE1 GLU A 45 -10.467 1.948 -3.417 1.00 0.00 O ATOM 390 OE2 GLU A 45 -10.310 -0.195 -3.573 1.00 0.00 O ATOM 0 H GLU A 45 -8.480 2.900 1.779 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.069 1.900 0.796 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.445 2.508 -1.224 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.601 1.051 -0.740 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.534 -0.335 -1.109 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -11.623 1.038 -1.122 1.00 0.00 H new ATOM 397 N ASP A 46 -10.154 -0.532 1.422 1.00 0.00 N ATOM 398 CA ASP A 46 -9.763 -1.718 2.234 1.00 0.00 C ATOM 399 C ASP A 46 -10.110 -1.464 3.698 1.00 0.00 C ATOM 400 O ASP A 46 -9.452 -1.946 4.599 1.00 0.00 O ATOM 401 CB ASP A 46 -8.260 -1.937 2.111 1.00 0.00 C ATOM 402 CG ASP A 46 -7.987 -3.145 1.212 1.00 0.00 C ATOM 403 OD1 ASP A 46 -8.937 -3.668 0.652 1.00 0.00 O ATOM 404 OD2 ASP A 46 -6.834 -3.526 1.098 1.00 0.00 O ATOM 0 H ASP A 46 -10.903 -0.693 0.749 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.297 -2.598 1.875 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -7.786 -1.048 1.696 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -7.824 -2.099 3.097 1.00 0.00 H new ATOM 409 N GLN A 47 -11.138 -0.707 3.940 1.00 0.00 N ATOM 410 CA GLN A 47 -11.535 -0.412 5.341 1.00 0.00 C ATOM 411 C GLN A 47 -10.379 0.289 6.055 1.00 0.00 C ATOM 412 O GLN A 47 -10.312 0.326 7.267 1.00 0.00 O ATOM 413 CB GLN A 47 -11.867 -1.721 6.048 1.00 0.00 C ATOM 414 CG GLN A 47 -12.751 -1.441 7.263 1.00 0.00 C ATOM 415 CD GLN A 47 -11.971 -1.746 8.543 1.00 0.00 C ATOM 416 OE1 GLN A 47 -11.422 -2.820 8.692 1.00 0.00 O ATOM 417 NE2 GLN A 47 -11.899 -0.840 9.481 1.00 0.00 N ATOM 0 H GLN A 47 -11.724 -0.277 3.224 1.00 0.00 H new ATOM 0 HA GLN A 47 -12.410 0.238 5.354 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -12.378 -2.396 5.362 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -10.949 -2.219 6.361 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -13.072 -0.399 7.260 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -13.652 -2.053 7.219 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -12.360 0.061 9.356 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -11.382 -1.034 10.339 1.00 0.00 H new ATOM 426 N ARG A 48 -9.470 0.846 5.305 1.00 0.00 N ATOM 427 CA ARG A 48 -8.314 1.552 5.925 1.00 0.00 C ATOM 428 C ARG A 48 -7.845 2.663 4.985 1.00 0.00 C ATOM 429 O ARG A 48 -8.495 2.975 4.007 1.00 0.00 O ATOM 430 CB ARG A 48 -7.170 0.560 6.152 1.00 0.00 C ATOM 431 CG ARG A 48 -7.396 -0.188 7.467 1.00 0.00 C ATOM 432 CD ARG A 48 -6.372 -1.318 7.593 1.00 0.00 C ATOM 433 NE ARG A 48 -6.154 -1.634 9.033 1.00 0.00 N ATOM 434 CZ ARG A 48 -5.422 -2.659 9.372 1.00 0.00 C ATOM 435 NH1 ARG A 48 -5.952 -3.645 10.042 1.00 0.00 N ATOM 436 NH2 ARG A 48 -4.160 -2.697 9.042 1.00 0.00 N ATOM 0 H ARG A 48 -9.478 0.843 4.285 1.00 0.00 H new ATOM 0 HA ARG A 48 -8.615 1.980 6.881 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -7.118 -0.147 5.324 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -6.217 1.088 6.181 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -7.302 0.498 8.309 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -8.407 -0.594 7.498 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -6.725 -2.204 7.065 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.431 -1.024 7.128 1.00 0.00 H new ATOM 0 HE ARG A 48 -6.577 -1.049 9.753 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -6.938 -3.614 10.300 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -5.380 -4.447 10.307 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -3.746 -1.925 8.519 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -3.587 -3.498 9.307 1.00 0.00 H new ATOM 450 N SER A 49 -6.723 3.264 5.269 1.00 0.00 N ATOM 451 CA SER A 49 -6.222 4.351 4.384 1.00 0.00 C ATOM 452 C SER A 49 -5.377 3.746 3.260 1.00 0.00 C ATOM 453 O SER A 49 -4.567 2.868 3.483 1.00 0.00 O ATOM 454 CB SER A 49 -5.360 5.319 5.197 1.00 0.00 C ATOM 455 OG SER A 49 -4.737 4.610 6.261 1.00 0.00 O ATOM 0 H SER A 49 -6.133 3.050 6.073 1.00 0.00 H new ATOM 0 HA SER A 49 -7.070 4.887 3.958 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.605 5.777 4.558 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.975 6.127 5.593 1.00 0.00 H new ATOM 0 HG SER A 49 -4.182 5.226 6.784 1.00 0.00 H new ATOM 461 N CYS A 50 -5.555 4.212 2.056 1.00 0.00 N ATOM 462 CA CYS A 50 -4.757 3.667 0.921 1.00 0.00 C ATOM 463 C CYS A 50 -3.923 4.793 0.308 1.00 0.00 C ATOM 464 O CYS A 50 -4.332 5.935 0.284 1.00 0.00 O ATOM 465 CB CYS A 50 -5.697 3.087 -0.141 1.00 0.00 C ATOM 466 SG CYS A 50 -7.185 4.111 -0.263 1.00 0.00 S ATOM 0 H CYS A 50 -6.218 4.946 1.808 1.00 0.00 H new ATOM 0 HA CYS A 50 -4.098 2.878 1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.191 3.047 -1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -5.968 2.064 0.119 1.00 0.00 H new ATOM 471 N ILE A 51 -2.752 4.485 -0.181 1.00 0.00 N ATOM 472 CA ILE A 51 -1.900 5.545 -0.782 1.00 0.00 C ATOM 473 C ILE A 51 -1.905 5.401 -2.304 1.00 0.00 C ATOM 474 O ILE A 51 -1.680 4.336 -2.842 1.00 0.00 O ATOM 475 CB ILE A 51 -0.478 5.421 -0.228 1.00 0.00 C ATOM 476 CG1 ILE A 51 -0.392 6.188 1.079 1.00 0.00 C ATOM 477 CG2 ILE A 51 0.530 6.032 -1.193 1.00 0.00 C ATOM 478 CD1 ILE A 51 0.952 5.897 1.747 1.00 0.00 C ATOM 0 H ILE A 51 -2.351 3.547 -0.189 1.00 0.00 H new ATOM 0 HA ILE A 51 -2.291 6.530 -0.527 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.253 4.364 -0.084 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.495 7.257 0.894 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.210 5.898 1.739 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.534 5.934 -0.781 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.478 5.513 -2.150 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.300 7.087 -1.340 1.00 0.00 H new ATOM 0 HD11 ILE A 51 1.018 6.446 2.686 1.00 0.00 H new ATOM 0 HD12 ILE A 51 1.036 4.828 1.945 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.761 6.209 1.087 1.00 0.00 H new ATOM 490 N ALA A 52 -2.168 6.474 -2.991 1.00 0.00 N ATOM 491 CA ALA A 52 -2.215 6.432 -4.481 1.00 0.00 C ATOM 492 C ALA A 52 -1.097 5.554 -5.048 1.00 0.00 C ATOM 493 O ALA A 52 -0.176 5.189 -4.363 1.00 0.00 O ATOM 494 CB ALA A 52 -2.083 7.844 -5.028 1.00 0.00 C ATOM 0 H ALA A 52 -2.355 7.389 -2.582 1.00 0.00 H new ATOM 0 HA ALA A 52 -3.169 6.001 -4.783 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.117 7.817 -6.117 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.903 8.457 -4.655 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.134 8.272 -4.705 1.00 0.00 H new ATOM 500 N ARG A 53 -1.195 5.195 -6.302 1.00 0.00 N ATOM 501 CA ARG A 53 -0.175 4.308 -6.929 1.00 0.00 C ATOM 502 C ARG A 53 1.225 4.892 -6.829 1.00 0.00 C ATOM 503 O ARG A 53 2.021 4.447 -6.049 1.00 0.00 O ATOM 504 CB ARG A 53 -0.518 4.129 -8.409 1.00 0.00 C ATOM 505 CG ARG A 53 -0.750 2.656 -8.718 1.00 0.00 C ATOM 506 CD ARG A 53 -0.506 2.402 -10.207 1.00 0.00 C ATOM 507 NE ARG A 53 0.917 2.698 -10.535 1.00 0.00 N ATOM 508 CZ ARG A 53 1.640 1.810 -11.161 1.00 0.00 C ATOM 509 NH1 ARG A 53 1.695 1.814 -12.464 1.00 0.00 N ATOM 510 NH2 ARG A 53 2.309 0.918 -10.483 1.00 0.00 N ATOM 0 H ARG A 53 -1.949 5.484 -6.925 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.188 3.356 -6.398 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -1.410 4.705 -8.656 1.00 0.00 H new ATOM 0 HB3 ARG A 53 0.292 4.515 -9.027 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -0.081 2.038 -8.119 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -1.769 2.374 -8.452 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -0.739 1.366 -10.453 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.166 3.028 -10.807 1.00 0.00 H new ATOM 0 HE ARG A 53 1.326 3.594 -10.270 1.00 0.00 H new ATOM 0 HH11 ARG A 53 1.173 2.511 -12.994 1.00 0.00 H new ATOM 0 HH12 ARG A 53 2.260 1.120 -12.953 1.00 0.00 H new ATOM 0 HH21 ARG A 53 2.267 0.915 -9.464 1.00 0.00 H new ATOM 0 HH22 ARG A 53 2.874 0.224 -10.972 1.00 0.00 H new ATOM 524 N SER A 54 1.568 5.843 -7.634 1.00 0.00 N ATOM 525 CA SER A 54 2.944 6.357 -7.559 1.00 0.00 C ATOM 526 C SER A 54 3.226 6.855 -6.143 1.00 0.00 C ATOM 527 O SER A 54 4.232 6.517 -5.551 1.00 0.00 O ATOM 528 CB SER A 54 3.140 7.490 -8.566 1.00 0.00 C ATOM 529 OG SER A 54 3.443 6.938 -9.840 1.00 0.00 O ATOM 0 H SER A 54 0.964 6.280 -8.330 1.00 0.00 H new ATOM 0 HA SER A 54 3.640 5.554 -7.802 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.238 8.099 -8.626 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.947 8.146 -8.240 1.00 0.00 H new ATOM 0 HG SER A 54 3.568 7.662 -10.489 1.00 0.00 H new ATOM 535 N THR A 55 2.350 7.641 -5.579 1.00 0.00 N ATOM 536 CA THR A 55 2.602 8.116 -4.193 1.00 0.00 C ATOM 537 C THR A 55 2.903 6.899 -3.334 1.00 0.00 C ATOM 538 O THR A 55 3.593 6.971 -2.348 1.00 0.00 O ATOM 539 CB THR A 55 1.371 8.829 -3.644 1.00 0.00 C ATOM 540 OG1 THR A 55 1.133 10.012 -4.394 1.00 0.00 O ATOM 541 CG2 THR A 55 1.603 9.188 -2.173 1.00 0.00 C ATOM 0 H THR A 55 1.486 7.969 -6.010 1.00 0.00 H new ATOM 0 HA THR A 55 3.437 8.816 -4.185 1.00 0.00 H new ATOM 0 HB THR A 55 0.504 8.173 -3.723 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.341 10.469 -4.042 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.723 9.698 -1.780 1.00 0.00 H new ATOM 0 HG22 THR A 55 1.781 8.278 -1.600 1.00 0.00 H new ATOM 0 HG23 THR A 55 2.470 9.844 -2.091 1.00 0.00 H new ATOM 549 N CYS A 56 2.369 5.780 -3.720 1.00 0.00 N ATOM 550 CA CYS A 56 2.578 4.515 -2.958 1.00 0.00 C ATOM 551 C CYS A 56 3.884 3.851 -3.366 1.00 0.00 C ATOM 552 O CYS A 56 4.859 3.819 -2.642 1.00 0.00 O ATOM 553 CB CYS A 56 1.438 3.531 -3.317 1.00 0.00 C ATOM 554 SG CYS A 56 1.737 1.937 -2.543 1.00 0.00 S ATOM 0 H CYS A 56 1.783 5.683 -4.549 1.00 0.00 H new ATOM 0 HA CYS A 56 2.597 4.751 -1.894 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.481 3.933 -2.984 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.375 3.413 -4.399 1.00 0.00 H new ATOM 559 N ALA A 57 3.843 3.248 -4.501 1.00 0.00 N ATOM 560 CA ALA A 57 4.961 2.472 -5.027 1.00 0.00 C ATOM 561 C ALA A 57 5.978 3.338 -5.787 1.00 0.00 C ATOM 562 O ALA A 57 7.154 3.034 -5.807 1.00 0.00 O ATOM 563 CB ALA A 57 4.294 1.459 -5.946 1.00 0.00 C ATOM 0 H ALA A 57 3.029 3.267 -5.116 1.00 0.00 H new ATOM 0 HA ALA A 57 5.546 2.009 -4.232 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.054 0.821 -6.396 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.600 0.847 -5.370 1.00 0.00 H new ATOM 0 HB3 ALA A 57 3.749 1.983 -6.731 1.00 0.00 H new ATOM 569 N ALA A 58 5.560 4.400 -6.418 1.00 0.00 N ATOM 570 CA ALA A 58 6.547 5.240 -7.166 1.00 0.00 C ATOM 571 C ALA A 58 7.482 5.948 -6.179 1.00 0.00 C ATOM 572 O ALA A 58 8.436 6.591 -6.569 1.00 0.00 O ATOM 573 CB ALA A 58 5.813 6.284 -8.009 1.00 0.00 C ATOM 0 H ALA A 58 4.593 4.722 -6.451 1.00 0.00 H new ATOM 0 HA ALA A 58 7.133 4.595 -7.821 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.539 6.891 -8.550 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.158 5.782 -8.721 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.218 6.925 -7.358 1.00 0.00 H new ATOM 579 N GLN A 59 7.215 5.843 -4.907 1.00 0.00 N ATOM 580 CA GLN A 59 8.082 6.515 -3.896 1.00 0.00 C ATOM 581 C GLN A 59 9.548 6.120 -4.098 1.00 0.00 C ATOM 582 O GLN A 59 9.841 5.105 -4.696 1.00 0.00 O ATOM 583 CB GLN A 59 7.642 6.087 -2.503 1.00 0.00 C ATOM 584 CG GLN A 59 6.424 6.899 -2.090 1.00 0.00 C ATOM 585 CD GLN A 59 6.642 7.437 -0.677 1.00 0.00 C ATOM 586 OE1 GLN A 59 6.717 8.632 -0.470 1.00 0.00 O ATOM 587 NE2 GLN A 59 6.746 6.594 0.314 1.00 0.00 N ATOM 0 H GLN A 59 6.430 5.318 -4.521 1.00 0.00 H new ATOM 0 HA GLN A 59 7.987 7.595 -4.011 1.00 0.00 H new ATOM 0 HB2 GLN A 59 7.404 5.023 -2.495 1.00 0.00 H new ATOM 0 HB3 GLN A 59 8.453 6.238 -1.790 1.00 0.00 H new ATOM 0 HG2 GLN A 59 6.267 7.723 -2.786 1.00 0.00 H new ATOM 0 HG3 GLN A 59 5.529 6.278 -2.123 1.00 0.00 H new ATOM 0 HE21 GLN A 59 6.683 5.591 0.139 1.00 0.00 H new ATOM 0 HE22 GLN A 59 6.890 6.938 1.263 1.00 0.00 H new ATOM 596 N PRO A 60 10.428 6.943 -3.575 1.00 0.00 N ATOM 597 CA PRO A 60 11.883 6.718 -3.662 1.00 0.00 C ATOM 598 C PRO A 60 12.335 5.739 -2.571 1.00 0.00 C ATOM 599 O PRO A 60 11.533 5.208 -1.831 1.00 0.00 O ATOM 600 CB PRO A 60 12.472 8.109 -3.414 1.00 0.00 C ATOM 601 CG PRO A 60 11.395 8.911 -2.641 1.00 0.00 C ATOM 602 CD PRO A 60 10.054 8.183 -2.857 1.00 0.00 C ATOM 0 HA PRO A 60 12.196 6.287 -4.613 1.00 0.00 H new ATOM 0 HB2 PRO A 60 13.395 8.043 -2.837 1.00 0.00 H new ATOM 0 HB3 PRO A 60 12.719 8.599 -4.356 1.00 0.00 H new ATOM 0 HG2 PRO A 60 11.640 8.963 -1.580 1.00 0.00 H new ATOM 0 HG3 PRO A 60 11.341 9.937 -3.006 1.00 0.00 H new ATOM 0 HD2 PRO A 60 9.563 7.962 -1.909 1.00 0.00 H new ATOM 0 HD3 PRO A 60 9.361 8.789 -3.441 1.00 0.00 H new ATOM 610 N ALA A 61 13.614 5.499 -2.463 1.00 0.00 N ATOM 611 CA ALA A 61 14.109 4.560 -1.414 1.00 0.00 C ATOM 612 C ALA A 61 14.430 5.343 -0.136 1.00 0.00 C ATOM 613 O ALA A 61 14.755 6.513 -0.194 1.00 0.00 O ATOM 614 CB ALA A 61 15.373 3.858 -1.914 1.00 0.00 C ATOM 0 H ALA A 61 14.336 5.911 -3.054 1.00 0.00 H new ATOM 0 HA ALA A 61 13.341 3.817 -1.200 1.00 0.00 H new ATOM 0 HB1 ALA A 61 15.735 3.172 -1.148 1.00 0.00 H new ATOM 0 HB2 ALA A 61 15.144 3.300 -2.822 1.00 0.00 H new ATOM 0 HB3 ALA A 61 16.141 4.601 -2.128 1.00 0.00 H new ATOM 620 N PRO A 62 14.329 4.670 0.983 1.00 0.00 N ATOM 621 CA PRO A 62 13.933 3.249 1.039 1.00 0.00 C ATOM 622 C PRO A 62 12.420 3.111 0.852 1.00 0.00 C ATOM 623 O PRO A 62 11.882 2.022 0.844 1.00 0.00 O ATOM 624 CB PRO A 62 14.354 2.816 2.445 1.00 0.00 C ATOM 625 CG PRO A 62 14.438 4.106 3.293 1.00 0.00 C ATOM 626 CD PRO A 62 14.600 5.274 2.302 1.00 0.00 C ATOM 0 HA PRO A 62 14.391 2.642 0.258 1.00 0.00 H new ATOM 0 HB2 PRO A 62 13.631 2.119 2.869 1.00 0.00 H new ATOM 0 HB3 PRO A 62 15.316 2.303 2.422 1.00 0.00 H new ATOM 0 HG2 PRO A 62 13.539 4.232 3.897 1.00 0.00 H new ATOM 0 HG3 PRO A 62 15.281 4.063 3.982 1.00 0.00 H new ATOM 0 HD2 PRO A 62 13.902 6.082 2.521 1.00 0.00 H new ATOM 0 HD3 PRO A 62 15.603 5.698 2.347 1.00 0.00 H new ATOM 634 N PHE A 63 11.735 4.208 0.687 1.00 0.00 N ATOM 635 CA PHE A 63 10.259 4.146 0.486 1.00 0.00 C ATOM 636 C PHE A 63 9.977 3.314 -0.753 1.00 0.00 C ATOM 637 O PHE A 63 10.879 2.995 -1.501 1.00 0.00 O ATOM 638 CB PHE A 63 9.719 5.559 0.273 1.00 0.00 C ATOM 639 CG PHE A 63 10.432 6.495 1.207 1.00 0.00 C ATOM 640 CD1 PHE A 63 10.653 6.101 2.522 1.00 0.00 C ATOM 641 CD2 PHE A 63 10.873 7.746 0.763 1.00 0.00 C ATOM 642 CE1 PHE A 63 11.311 6.953 3.407 1.00 0.00 C ATOM 643 CE2 PHE A 63 11.538 8.604 1.649 1.00 0.00 C ATOM 644 CZ PHE A 63 11.754 8.209 2.974 1.00 0.00 C ATOM 0 H PHE A 63 12.134 5.147 0.683 1.00 0.00 H new ATOM 0 HA PHE A 63 9.780 3.701 1.358 1.00 0.00 H new ATOM 0 HB2 PHE A 63 9.871 5.869 -0.761 1.00 0.00 H new ATOM 0 HB3 PHE A 63 8.645 5.585 0.459 1.00 0.00 H new ATOM 0 HD1 PHE A 63 10.314 5.132 2.858 1.00 0.00 H new ATOM 0 HD2 PHE A 63 10.702 8.050 -0.259 1.00 0.00 H new ATOM 0 HE1 PHE A 63 11.480 6.644 4.428 1.00 0.00 H new ATOM 0 HE2 PHE A 63 11.884 9.569 1.310 1.00 0.00 H new ATOM 0 HZ PHE A 63 12.261 8.871 3.661 1.00 0.00 H new ATOM 654 N GLY A 64 8.748 2.962 -1.008 1.00 0.00 N ATOM 655 CA GLY A 64 8.511 2.163 -2.242 1.00 0.00 C ATOM 656 C GLY A 64 7.266 1.293 -2.129 1.00 0.00 C ATOM 657 O GLY A 64 6.161 1.783 -2.004 1.00 0.00 O ATOM 0 H GLY A 64 7.928 3.181 -0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 64 8.408 2.835 -3.094 1.00 0.00 H new ATOM 0 HA3 GLY A 64 9.378 1.532 -2.437 1.00 0.00 H new