USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=10 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 132:sc= -0.195 USER MOD Set 1.2: A 59 GLN : amide:sc= -12.7! C(o=-13!,f=-16!) USER MOD Single : A 23 GLN :FLIP amide:sc= 0 F(o=-0.71,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 26 ASN : amide:sc= -0.247 K(o=-0.25,f=-2.8!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0168 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0148 USER MOD Single : A 38 THR OG1 : rot -160:sc= 0 USER MOD Single : A 39 THR OG1 : rot -15:sc= -2.15! USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0.32) USER MOD Single : A 47 GLN : amide:sc= -0.0357 K(o=-0.036,f=-1.1!) USER MOD Single : A 49 SER OG : rot 96:sc= 0.57 USER MOD Single : A 54 SER OG : rot 180:sc= -2.08! USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N GLN A 23 -0.043 -3.501 -5.532 1.00 0.00 N ATOM 42 CA GLN A 23 1.238 -2.887 -5.082 1.00 0.00 C ATOM 43 C GLN A 23 1.074 -2.331 -3.672 1.00 0.00 C ATOM 44 O GLN A 23 -0.024 -2.024 -3.227 1.00 0.00 O ATOM 45 CB GLN A 23 1.618 -1.743 -6.013 1.00 0.00 C ATOM 46 CG GLN A 23 1.744 -2.262 -7.446 1.00 0.00 C ATOM 47 CD GLN A 23 1.752 -1.082 -8.419 1.00 0.00 C ATOM 48 OE1 GLN A 23 2.130 0.093 -7.996 1.00 0.00 O flip ATOM 49 NE2 GLN A 23 1.410 -1.230 -9.575 1.00 0.00 N flip ATOM 0 HA GLN A 23 2.016 -3.650 -5.095 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.864 -0.958 -5.966 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.561 -1.299 -5.693 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.660 -2.842 -7.554 1.00 0.00 H new ATOM 0 HG3 GLN A 23 0.914 -2.931 -7.676 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.114 -2.148 -9.906 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.418 -0.436 -10.215 1.00 0.00 H new ATOM 58 N GLN A 24 2.154 -2.187 -2.955 1.00 0.00 N ATOM 59 CA GLN A 24 2.023 -1.651 -1.582 1.00 0.00 C ATOM 60 C GLN A 24 2.826 -0.383 -1.388 1.00 0.00 C ATOM 61 O GLN A 24 3.538 0.068 -2.254 1.00 0.00 O ATOM 62 CB GLN A 24 2.431 -2.699 -0.550 1.00 0.00 C ATOM 63 CG GLN A 24 1.178 -3.347 0.043 1.00 0.00 C ATOM 64 CD GLN A 24 1.564 -4.635 0.770 1.00 0.00 C ATOM 65 OE1 GLN A 24 2.589 -4.697 1.419 1.00 0.00 O ATOM 66 NE2 GLN A 24 0.781 -5.676 0.688 1.00 0.00 N ATOM 0 H GLN A 24 3.102 -2.414 -3.257 1.00 0.00 H new ATOM 0 HA GLN A 24 0.972 -1.401 -1.436 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.060 -3.458 -1.016 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.022 -2.236 0.240 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.692 -2.658 0.734 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.460 -3.565 -0.747 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.080 -5.625 0.143 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.030 -6.541 1.169 1.00 0.00 H new ATOM 75 N CYS A 25 2.642 0.231 -0.259 1.00 0.00 N ATOM 76 CA CYS A 25 3.302 1.514 0.011 1.00 0.00 C ATOM 77 C CYS A 25 4.233 1.433 1.206 1.00 0.00 C ATOM 78 O CYS A 25 3.861 1.825 2.290 1.00 0.00 O ATOM 79 CB CYS A 25 2.206 2.521 0.353 1.00 0.00 C ATOM 80 SG CYS A 25 0.856 2.331 -0.817 1.00 0.00 S ATOM 0 H CYS A 25 2.050 -0.115 0.496 1.00 0.00 H new ATOM 0 HA CYS A 25 3.887 1.797 -0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.849 2.359 1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.601 3.536 0.312 1.00 0.00 H new ATOM 85 N ASN A 26 5.450 1.010 1.025 1.00 0.00 N ATOM 86 CA ASN A 26 6.384 1.030 2.170 1.00 0.00 C ATOM 87 C ASN A 26 6.480 2.505 2.518 1.00 0.00 C ATOM 88 O ASN A 26 7.230 3.249 1.915 1.00 0.00 O ATOM 89 CB ASN A 26 7.754 0.487 1.755 1.00 0.00 C ATOM 90 CG ASN A 26 8.725 0.604 2.931 1.00 0.00 C ATOM 91 OD1 ASN A 26 9.324 1.641 3.139 1.00 0.00 O ATOM 92 ND2 ASN A 26 8.906 -0.422 3.716 1.00 0.00 N ATOM 0 H ASN A 26 5.830 0.657 0.147 1.00 0.00 H new ATOM 0 HA ASN A 26 6.051 0.413 3.005 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.666 -0.554 1.444 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.134 1.044 0.899 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.550 -0.354 4.504 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.403 -1.292 3.542 1.00 0.00 H new ATOM 99 N TRP A 27 5.653 2.953 3.414 1.00 0.00 N ATOM 100 CA TRP A 27 5.617 4.396 3.727 1.00 0.00 C ATOM 101 C TRP A 27 6.735 4.748 4.694 1.00 0.00 C ATOM 102 O TRP A 27 6.587 4.620 5.889 1.00 0.00 O ATOM 103 CB TRP A 27 4.276 4.722 4.384 1.00 0.00 C ATOM 104 CG TRP A 27 3.871 6.094 4.019 1.00 0.00 C ATOM 105 CD1 TRP A 27 3.412 7.013 4.882 1.00 0.00 C ATOM 106 CD2 TRP A 27 3.871 6.710 2.710 1.00 0.00 C ATOM 107 NE1 TRP A 27 3.139 8.179 4.189 1.00 0.00 N ATOM 108 CE2 TRP A 27 3.407 8.039 2.841 1.00 0.00 C ATOM 109 CE3 TRP A 27 4.230 6.250 1.432 1.00 0.00 C ATOM 110 CZ2 TRP A 27 3.305 8.886 1.739 1.00 0.00 C ATOM 111 CZ3 TRP A 27 4.128 7.093 0.333 1.00 0.00 C ATOM 112 CH2 TRP A 27 3.669 8.411 0.479 1.00 0.00 C ATOM 0 H TRP A 27 4.999 2.377 3.944 1.00 0.00 H new ATOM 0 HA TRP A 27 5.743 4.968 2.808 1.00 0.00 H new ATOM 0 HB2 TRP A 27 3.517 4.009 4.061 1.00 0.00 H new ATOM 0 HB3 TRP A 27 4.358 4.631 5.467 1.00 0.00 H new ATOM 0 HD1 TRP A 27 3.278 6.867 5.944 1.00 0.00 H new ATOM 0 HE1 TRP A 27 2.785 9.034 4.619 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.586 5.238 1.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.948 9.898 1.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 4.405 6.730 -0.646 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.598 9.057 -0.383 1.00 0.00 H new ATOM 123 N TYR A 28 7.844 5.205 4.192 1.00 0.00 N ATOM 124 CA TYR A 28 8.976 5.568 5.092 1.00 0.00 C ATOM 125 C TYR A 28 9.088 4.583 6.269 1.00 0.00 C ATOM 126 O TYR A 28 9.600 4.923 7.317 1.00 0.00 O ATOM 127 CB TYR A 28 8.779 6.984 5.636 1.00 0.00 C ATOM 128 CG TYR A 28 8.283 7.902 4.538 1.00 0.00 C ATOM 129 CD1 TYR A 28 9.200 8.523 3.684 1.00 0.00 C ATOM 130 CD2 TYR A 28 6.912 8.138 4.380 1.00 0.00 C ATOM 131 CE1 TYR A 28 8.752 9.378 2.669 1.00 0.00 C ATOM 132 CE2 TYR A 28 6.464 8.998 3.368 1.00 0.00 C ATOM 133 CZ TYR A 28 7.385 9.614 2.511 1.00 0.00 C ATOM 134 OH TYR A 28 6.946 10.469 1.524 1.00 0.00 O ATOM 0 H TYR A 28 8.019 5.344 3.197 1.00 0.00 H new ATOM 0 HA TYR A 28 9.896 5.520 4.509 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.064 6.969 6.458 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.719 7.361 6.038 1.00 0.00 H new ATOM 0 HD1 TYR A 28 10.258 8.343 3.808 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.201 7.658 5.037 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.463 9.854 2.010 1.00 0.00 H new ATOM 0 HE2 TYR A 28 5.407 9.186 3.249 1.00 0.00 H new ATOM 0 HH TYR A 28 6.219 10.044 1.022 1.00 0.00 H new ATOM 144 N GLY A 29 8.631 3.367 6.112 1.00 0.00 N ATOM 145 CA GLY A 29 8.738 2.383 7.230 1.00 0.00 C ATOM 146 C GLY A 29 7.408 1.645 7.422 1.00 0.00 C ATOM 147 O GLY A 29 7.366 0.433 7.495 1.00 0.00 O ATOM 0 H GLY A 29 8.191 3.014 5.262 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.531 1.666 7.017 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.012 2.898 8.151 1.00 0.00 H new ATOM 151 N THR A 30 6.325 2.365 7.517 1.00 0.00 N ATOM 152 CA THR A 30 5.002 1.706 7.720 1.00 0.00 C ATOM 153 C THR A 30 4.533 1.059 6.415 1.00 0.00 C ATOM 154 O THR A 30 5.234 1.055 5.425 1.00 0.00 O ATOM 155 CB THR A 30 3.977 2.752 8.165 1.00 0.00 C ATOM 156 OG1 THR A 30 4.632 3.764 8.919 1.00 0.00 O ATOM 157 CG2 THR A 30 2.905 2.084 9.027 1.00 0.00 C ATOM 0 H THR A 30 6.298 3.383 7.463 1.00 0.00 H new ATOM 0 HA THR A 30 5.100 0.936 8.485 1.00 0.00 H new ATOM 0 HB THR A 30 3.508 3.198 7.288 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.977 4.436 9.203 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.176 2.830 9.343 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.403 1.309 8.448 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.371 1.637 9.905 1.00 0.00 H new ATOM 165 N LEU A 31 3.352 0.497 6.416 1.00 0.00 N ATOM 166 CA LEU A 31 2.828 -0.163 5.189 1.00 0.00 C ATOM 167 C LEU A 31 1.405 0.317 4.904 1.00 0.00 C ATOM 168 O LEU A 31 0.584 0.427 5.791 1.00 0.00 O ATOM 169 CB LEU A 31 2.805 -1.673 5.416 1.00 0.00 C ATOM 170 CG LEU A 31 3.617 -2.376 4.330 1.00 0.00 C ATOM 171 CD1 LEU A 31 4.966 -1.681 4.179 1.00 0.00 C ATOM 172 CD2 LEU A 31 3.838 -3.837 4.727 1.00 0.00 C ATOM 0 H LEU A 31 2.726 0.468 7.221 1.00 0.00 H new ATOM 0 HA LEU A 31 3.468 0.086 4.342 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.215 -1.908 6.398 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.777 -2.035 5.405 1.00 0.00 H new ATOM 0 HG LEU A 31 3.077 -2.334 3.384 1.00 0.00 H new ATOM 0 HD11 LEU A 31 5.548 -2.181 3.405 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.809 -0.639 3.900 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.506 -1.726 5.125 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.417 -4.341 3.953 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.380 -3.879 5.672 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.874 -4.333 4.839 1.00 0.00 H new ATOM 184 N TYR A 32 1.110 0.590 3.665 1.00 0.00 N ATOM 185 CA TYR A 32 -0.261 1.050 3.304 1.00 0.00 C ATOM 186 C TYR A 32 -0.658 0.428 1.964 1.00 0.00 C ATOM 187 O TYR A 32 0.160 0.310 1.079 1.00 0.00 O ATOM 188 CB TYR A 32 -0.271 2.576 3.164 1.00 0.00 C ATOM 189 CG TYR A 32 -0.353 3.219 4.529 1.00 0.00 C ATOM 190 CD1 TYR A 32 -1.573 3.256 5.213 1.00 0.00 C ATOM 191 CD2 TYR A 32 0.791 3.782 5.106 1.00 0.00 C ATOM 192 CE1 TYR A 32 -1.648 3.857 6.476 1.00 0.00 C ATOM 193 CE2 TYR A 32 0.717 4.382 6.368 1.00 0.00 C ATOM 194 CZ TYR A 32 -0.503 4.420 7.053 1.00 0.00 C ATOM 195 OH TYR A 32 -0.578 5.011 8.298 1.00 0.00 O ATOM 0 H TYR A 32 1.761 0.514 2.883 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.963 0.749 4.082 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.631 2.908 2.650 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.119 2.888 2.554 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.456 2.822 4.768 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.732 3.753 4.577 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.589 3.886 7.005 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.600 4.815 6.813 1.00 0.00 H new ATOM 0 HH TYR A 32 0.305 5.351 8.553 1.00 0.00 H new ATOM 205 N PRO A 33 -1.906 0.066 1.837 1.00 0.00 N ATOM 206 CA PRO A 33 -2.423 -0.524 0.592 1.00 0.00 C ATOM 207 C PRO A 33 -2.552 0.583 -0.448 1.00 0.00 C ATOM 208 O PRO A 33 -2.969 1.679 -0.136 1.00 0.00 O ATOM 209 CB PRO A 33 -3.786 -1.088 0.994 1.00 0.00 C ATOM 210 CG PRO A 33 -4.211 -0.323 2.270 1.00 0.00 C ATOM 211 CD PRO A 33 -2.914 0.223 2.903 1.00 0.00 C ATOM 0 HA PRO A 33 -1.787 -1.296 0.158 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -4.515 -0.949 0.196 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -3.723 -2.159 1.185 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.896 0.489 2.026 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.733 -0.983 2.963 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -3.023 1.266 3.200 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -2.640 -0.336 3.798 1.00 0.00 H new ATOM 219 N LEU A 34 -2.171 0.339 -1.670 1.00 0.00 N ATOM 220 CA LEU A 34 -2.252 1.418 -2.674 1.00 0.00 C ATOM 221 C LEU A 34 -3.670 1.615 -3.201 1.00 0.00 C ATOM 222 O LEU A 34 -4.371 0.695 -3.570 1.00 0.00 O ATOM 223 CB LEU A 34 -1.272 1.107 -3.808 1.00 0.00 C ATOM 224 CG LEU A 34 -1.825 1.557 -5.157 1.00 0.00 C ATOM 225 CD1 LEU A 34 -1.909 3.089 -5.233 1.00 0.00 C ATOM 226 CD2 LEU A 34 -0.913 1.029 -6.265 1.00 0.00 C ATOM 0 H LEU A 34 -1.811 -0.553 -2.008 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.978 2.360 -2.199 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.322 1.606 -3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.070 0.036 -3.834 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.832 1.159 -5.280 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.306 3.384 -6.204 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.566 3.457 -4.445 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.914 3.515 -5.103 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.298 1.344 -7.235 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.093 1.425 -6.128 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.883 -0.060 -6.223 1.00 0.00 H new ATOM 238 N CYS A 35 -4.033 2.853 -3.283 1.00 0.00 N ATOM 239 CA CYS A 35 -5.345 3.260 -3.834 1.00 0.00 C ATOM 240 C CYS A 35 -5.125 3.641 -5.296 1.00 0.00 C ATOM 241 O CYS A 35 -4.758 4.758 -5.604 1.00 0.00 O ATOM 242 CB CYS A 35 -5.825 4.497 -3.098 1.00 0.00 C ATOM 243 SG CYS A 35 -7.472 4.205 -2.409 1.00 0.00 S ATOM 0 H CYS A 35 -3.450 3.633 -2.978 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.073 2.455 -3.732 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.127 4.749 -2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.852 5.348 -3.779 1.00 0.00 H new ATOM 248 N VAL A 36 -5.317 2.731 -6.194 1.00 0.00 N ATOM 249 CA VAL A 36 -5.084 3.057 -7.629 1.00 0.00 C ATOM 250 C VAL A 36 -6.196 3.974 -8.144 1.00 0.00 C ATOM 251 O VAL A 36 -5.948 4.871 -8.922 1.00 0.00 O ATOM 252 CB VAL A 36 -4.995 1.764 -8.442 1.00 0.00 C ATOM 253 CG1 VAL A 36 -5.287 2.046 -9.919 1.00 0.00 C ATOM 254 CG2 VAL A 36 -3.574 1.205 -8.302 1.00 0.00 C ATOM 0 H VAL A 36 -5.624 1.777 -6.005 1.00 0.00 H new ATOM 0 HA VAL A 36 -4.139 3.589 -7.738 1.00 0.00 H new ATOM 0 HB VAL A 36 -5.727 1.046 -8.073 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -5.220 1.118 -10.487 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -6.290 2.461 -10.019 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.559 2.760 -10.304 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -3.488 0.282 -8.875 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -2.857 1.934 -8.680 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -3.365 1.001 -7.252 1.00 0.00 H new ATOM 264 N THR A 37 -7.411 3.797 -7.701 1.00 0.00 N ATOM 265 CA THR A 37 -8.486 4.720 -8.160 1.00 0.00 C ATOM 266 C THR A 37 -8.201 6.068 -7.536 1.00 0.00 C ATOM 267 O THR A 37 -8.390 7.103 -8.144 1.00 0.00 O ATOM 268 CB THR A 37 -9.858 4.204 -7.719 1.00 0.00 C ATOM 269 OG1 THR A 37 -9.774 3.727 -6.384 1.00 0.00 O ATOM 270 CG2 THR A 37 -10.300 3.069 -8.643 1.00 0.00 C ATOM 0 H THR A 37 -7.702 3.066 -7.052 1.00 0.00 H new ATOM 0 HA THR A 37 -8.501 4.791 -9.248 1.00 0.00 H new ATOM 0 HB THR A 37 -10.586 5.014 -7.771 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.652 3.398 -6.098 1.00 0.00 H new ATOM 0 HG21 THR A 37 -11.277 2.703 -8.328 1.00 0.00 H new ATOM 0 HG22 THR A 37 -10.364 3.437 -9.667 1.00 0.00 H new ATOM 0 HG23 THR A 37 -9.575 2.257 -8.594 1.00 0.00 H new ATOM 278 N THR A 38 -7.681 6.065 -6.345 1.00 0.00 N ATOM 279 CA THR A 38 -7.315 7.349 -5.723 1.00 0.00 C ATOM 280 C THR A 38 -5.818 7.549 -5.953 1.00 0.00 C ATOM 281 O THR A 38 -5.130 8.227 -5.217 1.00 0.00 O ATOM 282 CB THR A 38 -7.627 7.363 -4.234 1.00 0.00 C ATOM 283 OG1 THR A 38 -9.034 7.296 -4.039 1.00 0.00 O ATOM 284 CG2 THR A 38 -7.086 8.667 -3.674 1.00 0.00 C ATOM 0 H THR A 38 -7.497 5.233 -5.784 1.00 0.00 H new ATOM 0 HA THR A 38 -7.895 8.156 -6.171 1.00 0.00 H new ATOM 0 HB THR A 38 -7.172 6.510 -3.731 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.255 7.618 -3.140 1.00 0.00 H new ATOM 0 HG21 THR A 38 -7.290 8.716 -2.604 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.010 8.716 -3.841 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.569 9.506 -4.175 1.00 0.00 H new ATOM 292 N THR A 39 -5.328 6.984 -7.020 1.00 0.00 N ATOM 293 CA THR A 39 -3.892 7.147 -7.387 1.00 0.00 C ATOM 294 C THR A 39 -3.635 8.632 -7.579 1.00 0.00 C ATOM 295 O THR A 39 -2.515 9.098 -7.630 1.00 0.00 O ATOM 296 CB THR A 39 -3.608 6.423 -8.705 1.00 0.00 C ATOM 297 OG1 THR A 39 -2.295 6.746 -9.139 1.00 0.00 O ATOM 298 CG2 THR A 39 -4.614 6.875 -9.764 1.00 0.00 C ATOM 0 H THR A 39 -5.869 6.407 -7.664 1.00 0.00 H new ATOM 0 HA THR A 39 -3.253 6.732 -6.608 1.00 0.00 H new ATOM 0 HB THR A 39 -3.696 5.347 -8.557 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.971 7.529 -8.646 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.411 6.359 -10.702 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.624 6.638 -9.431 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.525 7.951 -9.915 1.00 0.00 H new ATOM 306 N ASN A 40 -4.699 9.363 -7.691 1.00 0.00 N ATOM 307 CA ASN A 40 -4.634 10.826 -7.888 1.00 0.00 C ATOM 308 C ASN A 40 -4.446 11.520 -6.532 1.00 0.00 C ATOM 309 O ASN A 40 -5.054 12.532 -6.249 1.00 0.00 O ATOM 310 CB ASN A 40 -5.967 11.238 -8.494 1.00 0.00 C ATOM 311 CG ASN A 40 -5.773 12.454 -9.402 1.00 0.00 C ATOM 312 OD1 ASN A 40 -5.595 13.558 -8.928 1.00 0.00 O ATOM 313 ND2 ASN A 40 -5.800 12.296 -10.697 1.00 0.00 N ATOM 0 H ASN A 40 -5.647 8.990 -7.652 1.00 0.00 H new ATOM 0 HA ASN A 40 -3.801 11.105 -8.534 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -6.388 10.410 -9.065 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.679 11.474 -7.703 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -5.672 13.100 -11.312 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -5.949 11.369 -11.095 1.00 0.00 H new ATOM 320 N GLY A 41 -3.613 10.970 -5.692 1.00 0.00 N ATOM 321 CA GLY A 41 -3.378 11.569 -4.347 1.00 0.00 C ATOM 322 C GLY A 41 -3.680 10.520 -3.272 1.00 0.00 C ATOM 323 O GLY A 41 -3.732 9.337 -3.546 1.00 0.00 O ATOM 0 H GLY A 41 -3.079 10.122 -5.882 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.346 11.909 -4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -4.014 12.443 -4.208 1.00 0.00 H new ATOM 327 N TRP A 42 -3.880 10.939 -2.052 1.00 0.00 N ATOM 328 CA TRP A 42 -4.180 9.957 -0.968 1.00 0.00 C ATOM 329 C TRP A 42 -5.656 9.553 -1.039 1.00 0.00 C ATOM 330 O TRP A 42 -6.519 10.366 -1.301 1.00 0.00 O ATOM 331 CB TRP A 42 -3.907 10.594 0.395 1.00 0.00 C ATOM 332 CG TRP A 42 -2.494 10.344 0.817 1.00 0.00 C ATOM 333 CD1 TRP A 42 -1.407 10.993 0.337 1.00 0.00 C ATOM 334 CD2 TRP A 42 -1.997 9.398 1.807 1.00 0.00 C ATOM 335 NE1 TRP A 42 -0.284 10.516 0.973 1.00 0.00 N ATOM 336 CE2 TRP A 42 -0.593 9.529 1.890 1.00 0.00 C ATOM 337 CE3 TRP A 42 -2.624 8.453 2.633 1.00 0.00 C ATOM 338 CZ2 TRP A 42 0.163 8.748 2.767 1.00 0.00 C ATOM 339 CZ3 TRP A 42 -1.871 7.664 3.514 1.00 0.00 C ATOM 340 CH2 TRP A 42 -0.479 7.812 3.583 1.00 0.00 C ATOM 0 H TRP A 42 -3.849 11.915 -1.758 1.00 0.00 H new ATOM 0 HA TRP A 42 -3.547 9.079 -1.097 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -4.093 11.667 0.345 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -4.592 10.185 1.138 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.419 11.761 -0.422 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.662 10.850 0.790 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.696 8.332 2.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 1.235 8.866 2.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -2.366 6.939 4.143 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.097 7.204 4.265 1.00 0.00 H new ATOM 351 N GLY A 43 -5.951 8.303 -0.804 1.00 0.00 N ATOM 352 CA GLY A 43 -7.369 7.849 -0.852 1.00 0.00 C ATOM 353 C GLY A 43 -7.653 6.920 0.331 1.00 0.00 C ATOM 354 O GLY A 43 -6.844 6.773 1.226 1.00 0.00 O ATOM 0 H GLY A 43 -5.270 7.577 -0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -8.038 8.709 -0.820 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -7.563 7.329 -1.790 1.00 0.00 H new ATOM 358 N TRP A 44 -8.796 6.290 0.339 1.00 0.00 N ATOM 359 CA TRP A 44 -9.137 5.368 1.459 1.00 0.00 C ATOM 360 C TRP A 44 -9.833 4.126 0.899 1.00 0.00 C ATOM 361 O TRP A 44 -10.709 4.220 0.062 1.00 0.00 O ATOM 362 CB TRP A 44 -10.076 6.076 2.436 1.00 0.00 C ATOM 363 CG TRP A 44 -10.300 5.212 3.625 1.00 0.00 C ATOM 364 CD1 TRP A 44 -11.248 4.263 3.721 1.00 0.00 C ATOM 365 CD2 TRP A 44 -9.587 5.203 4.888 1.00 0.00 C ATOM 366 NE1 TRP A 44 -11.161 3.671 4.961 1.00 0.00 N ATOM 367 CE2 TRP A 44 -10.158 4.214 5.713 1.00 0.00 C ATOM 368 CE3 TRP A 44 -8.514 5.946 5.391 1.00 0.00 C ATOM 369 CZ2 TRP A 44 -9.692 3.963 6.987 1.00 0.00 C ATOM 370 CZ3 TRP A 44 -8.029 5.702 6.688 1.00 0.00 C ATOM 371 CH2 TRP A 44 -8.619 4.708 7.487 1.00 0.00 C ATOM 0 H TRP A 44 -9.510 6.375 -0.384 1.00 0.00 H new ATOM 0 HA TRP A 44 -8.225 5.075 1.979 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -9.647 7.030 2.742 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -11.026 6.296 1.949 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -11.961 4.007 2.951 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -11.771 2.918 5.280 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -8.056 6.710 4.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -10.152 3.197 7.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -7.201 6.280 7.071 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -8.246 4.520 8.483 1.00 0.00 H new ATOM 382 N GLU A 45 -9.454 2.962 1.351 1.00 0.00 N ATOM 383 CA GLU A 45 -10.099 1.718 0.840 1.00 0.00 C ATOM 384 C GLU A 45 -9.683 0.532 1.711 1.00 0.00 C ATOM 385 O GLU A 45 -8.746 0.613 2.479 1.00 0.00 O ATOM 386 CB GLU A 45 -9.657 1.470 -0.604 1.00 0.00 C ATOM 387 CG GLU A 45 -8.185 1.051 -0.622 1.00 0.00 C ATOM 388 CD GLU A 45 -8.089 -0.464 -0.818 1.00 0.00 C ATOM 389 OE1 GLU A 45 -9.127 -1.097 -0.910 1.00 0.00 O ATOM 390 OE2 GLU A 45 -6.978 -0.964 -0.872 1.00 0.00 O ATOM 0 H GLU A 45 -8.726 2.818 2.051 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.183 1.831 0.874 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.273 0.693 -1.056 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.797 2.373 -1.199 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.659 1.567 -1.425 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.702 1.339 0.312 1.00 0.00 H new ATOM 397 N ASP A 46 -10.370 -0.573 1.598 1.00 0.00 N ATOM 398 CA ASP A 46 -10.007 -1.760 2.424 1.00 0.00 C ATOM 399 C ASP A 46 -10.264 -1.449 3.897 1.00 0.00 C ATOM 400 O ASP A 46 -9.578 -1.932 4.776 1.00 0.00 O ATOM 401 CB ASP A 46 -8.529 -2.073 2.231 1.00 0.00 C ATOM 402 CG ASP A 46 -8.377 -3.319 1.357 1.00 0.00 C ATOM 403 OD1 ASP A 46 -8.929 -4.345 1.721 1.00 0.00 O ATOM 404 OD2 ASP A 46 -7.711 -3.228 0.339 1.00 0.00 O ATOM 0 H ASP A 46 -11.164 -0.705 0.972 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.609 -2.616 2.118 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -8.026 -1.226 1.765 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -8.052 -2.234 3.198 1.00 0.00 H new ATOM 409 N GLN A 47 -11.246 -0.643 4.169 1.00 0.00 N ATOM 410 CA GLN A 47 -11.554 -0.289 5.579 1.00 0.00 C ATOM 411 C GLN A 47 -10.331 0.373 6.212 1.00 0.00 C ATOM 412 O GLN A 47 -10.226 0.492 7.416 1.00 0.00 O ATOM 413 CB GLN A 47 -11.910 -1.561 6.341 1.00 0.00 C ATOM 414 CG GLN A 47 -12.781 -1.210 7.549 1.00 0.00 C ATOM 415 CD GLN A 47 -13.429 -2.482 8.099 1.00 0.00 C ATOM 416 OE1 GLN A 47 -13.821 -3.352 7.348 1.00 0.00 O ATOM 417 NE2 GLN A 47 -13.559 -2.628 9.389 1.00 0.00 N ATOM 0 H GLN A 47 -11.853 -0.211 3.472 1.00 0.00 H new ATOM 0 HA GLN A 47 -12.394 0.404 5.617 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -12.440 -2.253 5.686 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -11.002 -2.066 6.670 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -12.176 -0.735 8.321 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -13.550 -0.493 7.260 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -13.230 -1.898 10.021 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -13.990 -3.472 9.766 1.00 0.00 H new ATOM 426 N ARG A 48 -9.406 0.809 5.401 1.00 0.00 N ATOM 427 CA ARG A 48 -8.186 1.471 5.939 1.00 0.00 C ATOM 428 C ARG A 48 -7.787 2.613 5.004 1.00 0.00 C ATOM 429 O ARG A 48 -8.529 2.987 4.117 1.00 0.00 O ATOM 430 CB ARG A 48 -7.047 0.452 6.020 1.00 0.00 C ATOM 431 CG ARG A 48 -7.069 -0.232 7.389 1.00 0.00 C ATOM 432 CD ARG A 48 -5.706 -0.871 7.662 1.00 0.00 C ATOM 433 NE ARG A 48 -4.902 0.028 8.536 1.00 0.00 N ATOM 434 CZ ARG A 48 -4.656 -0.310 9.771 1.00 0.00 C ATOM 435 NH1 ARG A 48 -5.591 -0.863 10.495 1.00 0.00 N ATOM 436 NH2 ARG A 48 -3.475 -0.098 10.284 1.00 0.00 N ATOM 0 H ARG A 48 -9.444 0.734 4.384 1.00 0.00 H new ATOM 0 HA ARG A 48 -8.387 1.865 6.935 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -7.153 -0.291 5.229 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -6.089 0.949 5.865 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -7.304 0.495 8.167 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -7.850 -0.991 7.415 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -5.837 -1.841 8.142 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.181 -1.048 6.723 1.00 0.00 H new ATOM 0 HE ARG A 48 -4.543 0.909 8.168 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -6.514 -1.031 10.095 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -5.399 -1.127 11.461 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -2.743 0.333 9.719 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -3.284 -0.363 11.250 1.00 0.00 H new ATOM 450 N SER A 49 -6.624 3.172 5.189 1.00 0.00 N ATOM 451 CA SER A 49 -6.189 4.288 4.304 1.00 0.00 C ATOM 452 C SER A 49 -5.319 3.736 3.173 1.00 0.00 C ATOM 453 O SER A 49 -4.425 2.943 3.394 1.00 0.00 O ATOM 454 CB SER A 49 -5.381 5.301 5.116 1.00 0.00 C ATOM 455 OG SER A 49 -4.714 4.629 6.176 1.00 0.00 O ATOM 0 H SER A 49 -5.957 2.905 5.913 1.00 0.00 H new ATOM 0 HA SER A 49 -7.068 4.777 3.883 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.656 5.803 4.475 1.00 0.00 H new ATOM 0 HB3 SER A 49 -6.040 6.072 5.516 1.00 0.00 H new ATOM 0 HG SER A 49 -3.797 4.416 5.903 1.00 0.00 H new ATOM 461 N CYS A 50 -5.567 4.157 1.965 1.00 0.00 N ATOM 462 CA CYS A 50 -4.748 3.664 0.820 1.00 0.00 C ATOM 463 C CYS A 50 -3.957 4.835 0.235 1.00 0.00 C ATOM 464 O CYS A 50 -4.404 5.963 0.252 1.00 0.00 O ATOM 465 CB CYS A 50 -5.662 3.072 -0.259 1.00 0.00 C ATOM 466 SG CYS A 50 -7.158 4.080 -0.416 1.00 0.00 S ATOM 0 H CYS A 50 -6.301 4.821 1.719 1.00 0.00 H new ATOM 0 HA CYS A 50 -4.063 2.890 1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.136 3.034 -1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -5.928 2.047 -0.001 1.00 0.00 H new ATOM 471 N ILE A 51 -2.783 4.583 -0.275 1.00 0.00 N ATOM 472 CA ILE A 51 -1.972 5.689 -0.848 1.00 0.00 C ATOM 473 C ILE A 51 -1.930 5.554 -2.372 1.00 0.00 C ATOM 474 O ILE A 51 -1.673 4.497 -2.908 1.00 0.00 O ATOM 475 CB ILE A 51 -0.559 5.631 -0.267 1.00 0.00 C ATOM 476 CG1 ILE A 51 -0.528 6.390 1.049 1.00 0.00 C ATOM 477 CG2 ILE A 51 0.430 6.292 -1.216 1.00 0.00 C ATOM 478 CD1 ILE A 51 0.802 6.114 1.752 1.00 0.00 C ATOM 0 H ILE A 51 -2.352 3.659 -0.319 1.00 0.00 H new ATOM 0 HA ILE A 51 -2.420 6.650 -0.594 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.286 4.586 -0.119 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.644 7.459 0.870 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.360 6.080 1.682 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.432 6.243 -0.789 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.418 5.772 -2.174 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.150 7.335 -1.365 1.00 0.00 H new ATOM 0 HD11 ILE A 51 0.833 6.655 2.698 1.00 0.00 H new ATOM 0 HD12 ILE A 51 0.898 5.045 1.942 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.624 6.445 1.118 1.00 0.00 H new ATOM 490 N ALA A 52 -2.186 6.627 -3.062 1.00 0.00 N ATOM 491 CA ALA A 52 -2.190 6.598 -4.554 1.00 0.00 C ATOM 492 C ALA A 52 -1.035 5.755 -5.100 1.00 0.00 C ATOM 493 O ALA A 52 -0.151 5.365 -4.385 1.00 0.00 O ATOM 494 CB ALA A 52 -2.082 8.018 -5.084 1.00 0.00 C ATOM 0 H ALA A 52 -2.396 7.537 -2.652 1.00 0.00 H new ATOM 0 HA ALA A 52 -3.124 6.144 -4.886 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.085 8.001 -6.174 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.929 8.605 -4.728 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.155 8.469 -4.730 1.00 0.00 H new ATOM 500 N ARG A 53 -1.065 5.452 -6.373 1.00 0.00 N ATOM 501 CA ARG A 53 -0.006 4.593 -6.987 1.00 0.00 C ATOM 502 C ARG A 53 1.389 5.164 -6.768 1.00 0.00 C ATOM 503 O ARG A 53 2.131 4.695 -5.945 1.00 0.00 O ATOM 504 CB ARG A 53 -0.257 4.504 -8.495 1.00 0.00 C ATOM 505 CG ARG A 53 -0.520 3.057 -8.897 1.00 0.00 C ATOM 506 CD ARG A 53 -0.246 2.888 -10.393 1.00 0.00 C ATOM 507 NE ARG A 53 -0.414 1.456 -10.770 1.00 0.00 N ATOM 508 CZ ARG A 53 -0.436 1.111 -12.029 1.00 0.00 C ATOM 509 NH1 ARG A 53 0.662 0.723 -12.617 1.00 0.00 N ATOM 510 NH2 ARG A 53 -1.553 1.158 -12.699 1.00 0.00 N ATOM 0 H ARG A 53 -1.787 5.767 -7.021 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.054 3.612 -6.513 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -1.110 5.126 -8.767 1.00 0.00 H new ATOM 0 HB3 ARG A 53 0.605 4.890 -9.039 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.118 2.386 -8.321 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -1.552 2.787 -8.672 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -0.929 3.510 -10.971 1.00 0.00 H new ATOM 0 HD3 ARG A 53 0.765 3.221 -10.628 1.00 0.00 H new ATOM 0 HE ARG A 53 -0.512 0.746 -10.045 1.00 0.00 H new ATOM 0 HH11 ARG A 53 1.537 0.689 -12.093 1.00 0.00 H new ATOM 0 HH12 ARG A 53 0.646 0.453 -13.601 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -2.411 1.464 -12.240 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -1.569 0.888 -13.683 1.00 0.00 H new ATOM 524 N SER A 54 1.787 6.134 -7.519 1.00 0.00 N ATOM 525 CA SER A 54 3.152 6.644 -7.333 1.00 0.00 C ATOM 526 C SER A 54 3.315 7.149 -5.903 1.00 0.00 C ATOM 527 O SER A 54 4.261 6.801 -5.224 1.00 0.00 O ATOM 528 CB SER A 54 3.427 7.769 -8.333 1.00 0.00 C ATOM 529 OG SER A 54 4.080 8.844 -7.671 1.00 0.00 O ATOM 0 H SER A 54 1.234 6.590 -8.244 1.00 0.00 H new ATOM 0 HA SER A 54 3.869 5.842 -7.509 1.00 0.00 H new ATOM 0 HB2 SER A 54 4.048 7.400 -9.150 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.492 8.114 -8.774 1.00 0.00 H new ATOM 0 HG SER A 54 4.257 9.564 -8.312 1.00 0.00 H new ATOM 535 N THR A 55 2.402 7.947 -5.415 1.00 0.00 N ATOM 536 CA THR A 55 2.552 8.419 -4.015 1.00 0.00 C ATOM 537 C THR A 55 2.800 7.198 -3.152 1.00 0.00 C ATOM 538 O THR A 55 3.455 7.263 -2.145 1.00 0.00 O ATOM 539 CB THR A 55 1.289 9.118 -3.532 1.00 0.00 C ATOM 540 OG1 THR A 55 1.104 10.322 -4.263 1.00 0.00 O ATOM 541 CG2 THR A 55 1.428 9.432 -2.037 1.00 0.00 C ATOM 0 H THR A 55 1.579 8.284 -5.914 1.00 0.00 H new ATOM 0 HA THR A 55 3.375 9.131 -3.955 1.00 0.00 H new ATOM 0 HB THR A 55 0.426 8.470 -3.688 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.290 10.771 -3.953 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.526 9.933 -1.685 1.00 0.00 H new ATOM 0 HG22 THR A 55 1.568 8.504 -1.482 1.00 0.00 H new ATOM 0 HG23 THR A 55 2.289 10.082 -1.880 1.00 0.00 H new ATOM 549 N CYS A 56 2.281 6.082 -3.563 1.00 0.00 N ATOM 550 CA CYS A 56 2.474 4.826 -2.794 1.00 0.00 C ATOM 551 C CYS A 56 3.898 4.359 -2.965 1.00 0.00 C ATOM 552 O CYS A 56 4.722 4.448 -2.076 1.00 0.00 O ATOM 553 CB CYS A 56 1.520 3.728 -3.353 1.00 0.00 C ATOM 554 SG CYS A 56 1.843 2.156 -2.557 1.00 0.00 S ATOM 0 H CYS A 56 1.723 5.984 -4.411 1.00 0.00 H new ATOM 0 HA CYS A 56 2.259 5.005 -1.741 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.483 4.020 -3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.657 3.632 -4.430 1.00 0.00 H new ATOM 559 N ALA A 57 4.158 3.802 -4.083 1.00 0.00 N ATOM 560 CA ALA A 57 5.474 3.237 -4.353 1.00 0.00 C ATOM 561 C ALA A 57 6.415 4.210 -5.093 1.00 0.00 C ATOM 562 O ALA A 57 7.599 4.252 -4.829 1.00 0.00 O ATOM 563 CB ALA A 57 5.186 2.014 -5.176 1.00 0.00 C ATOM 0 H ALA A 57 3.490 3.711 -4.848 1.00 0.00 H new ATOM 0 HA ALA A 57 6.006 3.013 -3.428 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.123 1.518 -5.430 1.00 0.00 H new ATOM 0 HB2 ALA A 57 4.557 1.331 -4.605 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.670 2.304 -6.091 1.00 0.00 H new ATOM 569 N ALA A 58 5.925 4.970 -6.036 1.00 0.00 N ATOM 570 CA ALA A 58 6.837 5.895 -6.784 1.00 0.00 C ATOM 571 C ALA A 58 7.812 6.581 -5.820 1.00 0.00 C ATOM 572 O ALA A 58 8.893 6.984 -6.203 1.00 0.00 O ATOM 573 CB ALA A 58 6.022 6.960 -7.516 1.00 0.00 C ATOM 0 H ALA A 58 4.946 4.994 -6.321 1.00 0.00 H new ATOM 0 HA ALA A 58 7.401 5.307 -7.508 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.695 7.626 -8.056 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.345 6.479 -8.222 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.444 7.536 -6.794 1.00 0.00 H new ATOM 579 N GLN A 59 7.446 6.717 -4.577 1.00 0.00 N ATOM 580 CA GLN A 59 8.359 7.373 -3.600 1.00 0.00 C ATOM 581 C GLN A 59 9.733 6.699 -3.655 1.00 0.00 C ATOM 582 O GLN A 59 9.861 5.605 -4.167 1.00 0.00 O ATOM 583 CB GLN A 59 7.761 7.241 -2.199 1.00 0.00 C ATOM 584 CG GLN A 59 6.628 8.256 -2.053 1.00 0.00 C ATOM 585 CD GLN A 59 6.367 8.532 -0.577 1.00 0.00 C ATOM 586 OE1 GLN A 59 5.821 9.560 -0.234 1.00 0.00 O ATOM 587 NE2 GLN A 59 6.734 7.653 0.316 1.00 0.00 N ATOM 0 H GLN A 59 6.554 6.402 -4.195 1.00 0.00 H new ATOM 0 HA GLN A 59 8.476 8.429 -3.845 1.00 0.00 H new ATOM 0 HB2 GLN A 59 7.385 6.230 -2.042 1.00 0.00 H new ATOM 0 HB3 GLN A 59 8.526 7.417 -1.443 1.00 0.00 H new ATOM 0 HG2 GLN A 59 6.889 9.182 -2.565 1.00 0.00 H new ATOM 0 HG3 GLN A 59 5.723 7.875 -2.526 1.00 0.00 H new ATOM 0 HE21 GLN A 59 7.193 6.790 0.024 1.00 0.00 H new ATOM 0 HE22 GLN A 59 6.562 7.829 1.306 1.00 0.00 H new ATOM 596 N PRO A 60 10.727 7.379 -3.138 1.00 0.00 N ATOM 597 CA PRO A 60 12.114 6.868 -3.130 1.00 0.00 C ATOM 598 C PRO A 60 12.291 5.753 -2.091 1.00 0.00 C ATOM 599 O PRO A 60 11.389 5.435 -1.347 1.00 0.00 O ATOM 600 CB PRO A 60 12.949 8.103 -2.780 1.00 0.00 C ATOM 601 CG PRO A 60 11.994 9.095 -2.076 1.00 0.00 C ATOM 602 CD PRO A 60 10.566 8.714 -2.511 1.00 0.00 C ATOM 0 HA PRO A 60 12.407 6.419 -4.079 1.00 0.00 H new ATOM 0 HB2 PRO A 60 13.781 7.837 -2.128 1.00 0.00 H new ATOM 0 HB3 PRO A 60 13.378 8.548 -3.678 1.00 0.00 H new ATOM 0 HG2 PRO A 60 12.099 9.032 -0.993 1.00 0.00 H new ATOM 0 HG3 PRO A 60 12.224 10.122 -2.359 1.00 0.00 H new ATOM 0 HD2 PRO A 60 9.886 8.676 -1.660 1.00 0.00 H new ATOM 0 HD3 PRO A 60 10.156 9.439 -3.214 1.00 0.00 H new ATOM 610 N ALA A 61 13.449 5.148 -2.049 1.00 0.00 N ATOM 611 CA ALA A 61 13.684 4.045 -1.070 1.00 0.00 C ATOM 612 C ALA A 61 14.020 4.633 0.303 1.00 0.00 C ATOM 613 O ALA A 61 14.487 5.750 0.400 1.00 0.00 O ATOM 614 CB ALA A 61 14.849 3.177 -1.551 1.00 0.00 C ATOM 0 H ALA A 61 14.243 5.370 -2.650 1.00 0.00 H new ATOM 0 HA ALA A 61 12.783 3.437 -0.990 1.00 0.00 H new ATOM 0 HB1 ALA A 61 15.022 2.372 -0.837 1.00 0.00 H new ATOM 0 HB2 ALA A 61 14.608 2.753 -2.526 1.00 0.00 H new ATOM 0 HB3 ALA A 61 15.748 3.788 -1.633 1.00 0.00 H new ATOM 620 N PRO A 62 13.765 3.856 1.329 1.00 0.00 N ATOM 621 CA PRO A 62 13.197 2.497 1.200 1.00 0.00 C ATOM 622 C PRO A 62 11.683 2.553 0.951 1.00 0.00 C ATOM 623 O PRO A 62 10.987 1.565 1.076 1.00 0.00 O ATOM 624 CB PRO A 62 13.499 1.855 2.556 1.00 0.00 C ATOM 625 CG PRO A 62 13.694 3.019 3.557 1.00 0.00 C ATOM 626 CD PRO A 62 14.026 4.270 2.721 1.00 0.00 C ATOM 0 HA PRO A 62 13.616 1.942 0.360 1.00 0.00 H new ATOM 0 HB2 PRO A 62 12.681 1.206 2.869 1.00 0.00 H new ATOM 0 HB3 PRO A 62 14.394 1.235 2.502 1.00 0.00 H new ATOM 0 HG2 PRO A 62 12.792 3.177 4.148 1.00 0.00 H new ATOM 0 HG3 PRO A 62 14.499 2.797 4.257 1.00 0.00 H new ATOM 0 HD2 PRO A 62 13.403 5.117 3.008 1.00 0.00 H new ATOM 0 HD3 PRO A 62 15.063 4.576 2.857 1.00 0.00 H new ATOM 634 N PHE A 63 11.173 3.697 0.591 1.00 0.00 N ATOM 635 CA PHE A 63 9.708 3.821 0.324 1.00 0.00 C ATOM 636 C PHE A 63 9.420 3.134 -1.006 1.00 0.00 C ATOM 637 O PHE A 63 10.321 2.929 -1.794 1.00 0.00 O ATOM 638 CB PHE A 63 9.330 5.303 0.201 1.00 0.00 C ATOM 639 CG PHE A 63 10.283 6.123 1.029 1.00 0.00 C ATOM 640 CD1 PHE A 63 10.485 5.786 2.359 1.00 0.00 C ATOM 641 CD2 PHE A 63 10.977 7.199 0.464 1.00 0.00 C ATOM 642 CE1 PHE A 63 11.375 6.521 3.142 1.00 0.00 C ATOM 643 CE2 PHE A 63 11.875 7.938 1.245 1.00 0.00 C ATOM 644 CZ PHE A 63 12.072 7.601 2.588 1.00 0.00 C ATOM 0 H PHE A 63 11.708 4.557 0.469 1.00 0.00 H new ATOM 0 HA PHE A 63 9.137 3.368 1.135 1.00 0.00 H new ATOM 0 HB2 PHE A 63 9.372 5.617 -0.842 1.00 0.00 H new ATOM 0 HB3 PHE A 63 8.306 5.460 0.540 1.00 0.00 H new ATOM 0 HD1 PHE A 63 9.951 4.952 2.790 1.00 0.00 H new ATOM 0 HD2 PHE A 63 10.821 7.459 -0.572 1.00 0.00 H new ATOM 0 HE1 PHE A 63 11.527 6.256 4.178 1.00 0.00 H new ATOM 0 HE2 PHE A 63 12.414 8.767 0.811 1.00 0.00 H new ATOM 0 HZ PHE A 63 12.759 8.172 3.195 1.00 0.00 H new ATOM 654 N GLY A 64 8.194 2.799 -1.310 1.00 0.00 N ATOM 655 CA GLY A 64 7.989 2.164 -2.659 1.00 0.00 C ATOM 656 C GLY A 64 6.943 1.041 -2.665 1.00 0.00 C ATOM 657 O GLY A 64 6.215 0.843 -1.725 1.00 0.00 O ATOM 0 H GLY A 64 7.366 2.924 -0.728 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.686 2.933 -3.369 1.00 0.00 H new ATOM 0 HA3 GLY A 64 8.940 1.763 -3.009 1.00 0.00 H new