USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 365 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 34 TYR OH : rot 70:sc= -0.502 USER MOD Set 1.2: A 49 THR OG1 : rot -75:sc= 0.801 USER MOD Set 1.3: A 51 ASN :FLIP amide:sc= 0.0555 F(o=-0.73,f=0.35) USER MOD Single : A 6 GLN :FLIP amide:sc= 0 F(o=-1.5,f=0) USER MOD Single : A 8 SER OG : rot -66:sc= 1.14 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0328 USER MOD Single : A 15 SER OG : rot 180:sc= -0.956 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc=-0.00488 K(o=-0.0049,f=-1.4) USER MOD Single : A 26 THR OG1 : rot -100:sc= 0.715 USER MOD Single : A 28 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0431) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -179:sc= -0.103 USER MOD Single : A 53 THR OG1 : rot -21:sc= 0.778 USER MOD Single : A 58 GLN : amide:sc= -1.28 X(o=-1.3,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 5 -7.440 4.710 -1.344 1.00 1.05 N ATOM 2 CA VAL A 5 -8.002 6.067 -1.111 1.00 1.18 C ATOM 3 C VAL A 5 -8.917 6.499 -2.261 1.00 1.64 C ATOM 4 O VAL A 5 -8.919 7.663 -2.666 1.00 2.42 O ATOM 5 CB VAL A 5 -6.884 7.118 -0.923 1.00 1.97 C ATOM 6 CG1 VAL A 5 -6.152 6.885 0.390 1.00 2.80 C ATOM 7 CG2 VAL A 5 -5.906 7.092 -2.092 1.00 2.59 C ATOM 0 HA VAL A 5 -8.589 6.009 -0.195 1.00 1.18 H new ATOM 0 HB VAL A 5 -7.348 8.104 -0.894 1.00 1.97 H new ATOM 0 HG11 VAL A 5 -5.368 7.633 0.507 1.00 2.80 H new ATOM 0 HG12 VAL A 5 -6.856 6.964 1.218 1.00 2.80 H new ATOM 0 HG13 VAL A 5 -5.707 5.890 0.387 1.00 2.80 H new ATOM 0 HG21 VAL A 5 -5.130 7.841 -1.934 1.00 2.59 H new ATOM 0 HG22 VAL A 5 -5.449 6.105 -2.162 1.00 2.59 H new ATOM 0 HG23 VAL A 5 -6.439 7.311 -3.017 1.00 2.59 H new ATOM 17 N GLN A 6 -9.692 5.555 -2.785 1.00 1.99 N ATOM 18 CA GLN A 6 -10.638 5.833 -3.859 1.00 2.85 C ATOM 19 C GLN A 6 -12.001 6.207 -3.282 1.00 2.54 C ATOM 20 O GLN A 6 -12.733 7.010 -3.858 1.00 3.16 O ATOM 21 CB GLN A 6 -10.772 4.600 -4.765 1.00 3.91 C ATOM 22 CG GLN A 6 -11.787 4.755 -5.891 1.00 4.91 C ATOM 23 CD GLN A 6 -11.207 5.343 -7.168 1.00 6.00 C ATOM 24 OE1 GLN A 6 -10.191 6.185 -7.055 1.00 6.69 O flip ATOM 25 NE2 GLN A 6 -11.679 5.037 -8.261 1.00 6.45 N flip ATOM 0 H GLN A 6 -9.682 4.582 -2.479 1.00 1.99 H new ATOM 0 HA GLN A 6 -10.267 6.672 -4.447 1.00 2.85 H new ATOM 0 HB2 GLN A 6 -9.798 4.375 -5.199 1.00 3.91 H new ATOM 0 HB3 GLN A 6 -11.054 3.743 -4.153 1.00 3.91 H new ATOM 0 HG2 GLN A 6 -12.218 3.779 -6.115 1.00 4.91 H new ATOM 0 HG3 GLN A 6 -12.602 5.392 -5.547 1.00 4.91 H new ATOM 0 HE21 GLN A 6 -12.462 4.385 -8.314 1.00 6.45 H new ATOM 0 HE22 GLN A 6 -11.288 5.435 -9.115 1.00 6.45 H new ATOM 34 N LEU A 7 -12.333 5.613 -2.141 1.00 1.99 N ATOM 35 CA LEU A 7 -13.616 5.859 -1.492 1.00 1.82 C ATOM 36 C LEU A 7 -13.548 7.095 -0.601 1.00 2.14 C ATOM 37 O LEU A 7 -12.528 7.783 -0.564 1.00 2.82 O ATOM 38 CB LEU A 7 -14.044 4.634 -0.677 1.00 1.60 C ATOM 39 CG LEU A 7 -14.274 3.360 -1.495 1.00 1.56 C ATOM 40 CD1 LEU A 7 -14.659 2.208 -0.584 1.00 1.63 C ATOM 41 CD2 LEU A 7 -15.351 3.580 -2.547 1.00 2.29 C ATOM 0 H LEU A 7 -11.730 4.956 -1.645 1.00 1.99 H new ATOM 0 HA LEU A 7 -14.361 6.041 -2.267 1.00 1.82 H new ATOM 0 HB2 LEU A 7 -13.281 4.432 0.075 1.00 1.60 H new ATOM 0 HB3 LEU A 7 -14.963 4.875 -0.142 1.00 1.60 H new ATOM 0 HG LEU A 7 -13.343 3.110 -2.003 1.00 1.56 H new ATOM 0 HD11 LEU A 7 -14.819 1.310 -1.181 1.00 1.63 H new ATOM 0 HD12 LEU A 7 -13.859 2.029 0.134 1.00 1.63 H new ATOM 0 HD13 LEU A 7 -15.576 2.457 -0.050 1.00 1.63 H new ATOM 0 HD21 LEU A 7 -15.497 2.662 -3.116 1.00 2.29 H new ATOM 0 HD22 LEU A 7 -16.285 3.857 -2.059 1.00 2.29 H new ATOM 0 HD23 LEU A 7 -15.043 4.379 -3.221 1.00 2.29 H new ATOM 53 N SER A 8 -14.632 7.367 0.114 1.00 2.20 N ATOM 54 CA SER A 8 -14.752 8.590 0.895 1.00 2.72 C ATOM 55 C SER A 8 -13.812 8.590 2.095 1.00 2.76 C ATOM 56 O SER A 8 -12.806 9.304 2.106 1.00 3.10 O ATOM 57 CB SER A 8 -16.198 8.780 1.363 1.00 3.21 C ATOM 58 OG SER A 8 -16.388 10.055 1.957 1.00 3.77 O ATOM 0 H SER A 8 -15.445 6.753 0.169 1.00 2.20 H new ATOM 0 HA SER A 8 -14.468 9.421 0.249 1.00 2.72 H new ATOM 0 HB2 SER A 8 -16.874 8.668 0.515 1.00 3.21 H new ATOM 0 HB3 SER A 8 -16.455 8.001 2.081 1.00 3.21 H new ATOM 0 HG SER A 8 -15.875 10.107 2.790 1.00 3.77 H new ATOM 64 N GLU A 9 -14.133 7.786 3.098 1.00 2.62 N ATOM 65 CA GLU A 9 -13.420 7.836 4.366 1.00 2.82 C ATOM 66 C GLU A 9 -12.371 6.735 4.439 1.00 2.50 C ATOM 67 O GLU A 9 -11.215 6.932 4.063 1.00 2.64 O ATOM 68 CB GLU A 9 -14.401 7.700 5.531 1.00 3.14 C ATOM 69 CG GLU A 9 -15.561 8.677 5.469 1.00 3.67 C ATOM 70 CD GLU A 9 -15.105 10.118 5.403 1.00 4.14 C ATOM 71 OE1 GLU A 9 -14.796 10.693 6.469 1.00 4.39 O ATOM 72 OE2 GLU A 9 -15.055 10.680 4.290 1.00 4.59 O ATOM 0 H GLU A 9 -14.880 7.093 3.059 1.00 2.62 H new ATOM 0 HA GLU A 9 -12.916 8.800 4.436 1.00 2.82 H new ATOM 0 HB2 GLU A 9 -14.794 6.683 5.547 1.00 3.14 H new ATOM 0 HB3 GLU A 9 -13.862 7.848 6.467 1.00 3.14 H new ATOM 0 HG2 GLU A 9 -16.173 8.453 4.596 1.00 3.67 H new ATOM 0 HG3 GLU A 9 -16.194 8.540 6.346 1.00 3.67 H new ATOM 79 N THR A 10 -12.785 5.579 4.927 1.00 2.14 N ATOM 80 CA THR A 10 -11.933 4.411 4.962 1.00 1.81 C ATOM 81 C THR A 10 -12.320 3.467 3.836 1.00 1.38 C ATOM 82 O THR A 10 -13.374 2.829 3.869 1.00 1.31 O ATOM 83 CB THR A 10 -12.018 3.698 6.320 1.00 1.90 C ATOM 84 OG1 THR A 10 -13.315 3.903 6.898 1.00 2.04 O ATOM 85 CG2 THR A 10 -10.947 4.214 7.269 1.00 2.42 C ATOM 0 H THR A 10 -13.719 5.427 5.308 1.00 2.14 H new ATOM 0 HA THR A 10 -10.900 4.730 4.826 1.00 1.81 H new ATOM 0 HB THR A 10 -11.855 2.632 6.159 1.00 1.90 H new ATOM 0 HG1 THR A 10 -13.364 3.445 7.763 1.00 2.04 H new ATOM 0 HG21 THR A 10 -11.026 3.695 8.224 1.00 2.42 H new ATOM 0 HG22 THR A 10 -9.962 4.033 6.839 1.00 2.42 H new ATOM 0 HG23 THR A 10 -11.084 5.284 7.425 1.00 2.42 H new ATOM 93 N PRO A 11 -11.465 3.383 2.817 1.00 1.30 N ATOM 94 CA PRO A 11 -11.767 2.702 1.567 1.00 1.17 C ATOM 95 C PRO A 11 -11.568 1.192 1.632 1.00 0.93 C ATOM 96 O PRO A 11 -10.695 0.656 0.951 1.00 1.52 O ATOM 97 CB PRO A 11 -10.782 3.330 0.569 1.00 1.41 C ATOM 98 CG PRO A 11 -9.919 4.275 1.350 1.00 1.69 C ATOM 99 CD PRO A 11 -10.119 3.951 2.800 1.00 1.58 C ATOM 0 HA PRO A 11 -12.816 2.824 1.297 1.00 1.17 H new ATOM 0 HB2 PRO A 11 -10.177 2.562 0.087 1.00 1.41 H new ATOM 0 HB3 PRO A 11 -11.316 3.857 -0.222 1.00 1.41 H new ATOM 0 HG2 PRO A 11 -8.872 4.162 1.070 1.00 1.69 H new ATOM 0 HG3 PRO A 11 -10.194 5.309 1.144 1.00 1.69 H new ATOM 0 HD2 PRO A 11 -9.375 3.242 3.163 1.00 1.58 H new ATOM 0 HD3 PRO A 11 -10.046 4.839 3.428 1.00 1.58 H new ATOM 107 N ALA A 12 -12.382 0.538 2.463 1.00 0.86 N ATOM 108 CA ALA A 12 -12.441 -0.926 2.580 1.00 0.68 C ATOM 109 C ALA A 12 -11.066 -1.597 2.608 1.00 0.67 C ATOM 110 O ALA A 12 -10.497 -1.826 3.675 1.00 1.42 O ATOM 111 CB ALA A 12 -13.295 -1.511 1.462 1.00 0.91 C ATOM 0 H ALA A 12 -13.032 1.017 3.086 1.00 0.86 H new ATOM 0 HA ALA A 12 -12.900 -1.137 3.546 1.00 0.68 H new ATOM 0 HB1 ALA A 12 -13.330 -2.596 1.561 1.00 0.91 H new ATOM 0 HB2 ALA A 12 -14.306 -1.108 1.527 1.00 0.91 H new ATOM 0 HB3 ALA A 12 -12.861 -1.248 0.497 1.00 0.91 H new ATOM 117 N ALA A 13 -10.536 -1.901 1.430 1.00 0.64 N ATOM 118 CA ALA A 13 -9.261 -2.588 1.305 1.00 0.53 C ATOM 119 C ALA A 13 -8.119 -1.761 1.891 1.00 0.47 C ATOM 120 O ALA A 13 -7.249 -2.291 2.581 1.00 0.58 O ATOM 121 CB ALA A 13 -8.990 -2.910 -0.152 1.00 0.59 C ATOM 0 H ALA A 13 -10.978 -1.678 0.538 1.00 0.64 H new ATOM 0 HA ALA A 13 -9.318 -3.516 1.873 1.00 0.53 H new ATOM 0 HB1 ALA A 13 -8.033 -3.425 -0.239 1.00 0.59 H new ATOM 0 HB2 ALA A 13 -9.783 -3.551 -0.537 1.00 0.59 H new ATOM 0 HB3 ALA A 13 -8.959 -1.986 -0.729 1.00 0.59 H new ATOM 127 N CYS A 14 -8.132 -0.459 1.636 1.00 0.43 N ATOM 128 CA CYS A 14 -7.076 0.416 2.138 1.00 0.48 C ATOM 129 C CYS A 14 -7.384 0.875 3.561 1.00 0.53 C ATOM 130 O CYS A 14 -6.574 1.540 4.204 1.00 0.62 O ATOM 131 CB CYS A 14 -6.876 1.630 1.222 1.00 0.59 C ATOM 132 SG CYS A 14 -5.542 2.749 1.766 1.00 1.47 S ATOM 0 H CYS A 14 -8.853 0.013 1.090 1.00 0.43 H new ATOM 0 HA CYS A 14 -6.150 -0.159 2.148 1.00 0.48 H new ATOM 0 HB2 CYS A 14 -6.656 1.280 0.213 1.00 0.59 H new ATOM 0 HB3 CYS A 14 -7.809 2.191 1.168 1.00 0.59 H new ATOM 137 N SER A 15 -8.541 0.479 4.067 1.00 0.60 N ATOM 138 CA SER A 15 -8.986 0.898 5.388 1.00 0.70 C ATOM 139 C SER A 15 -8.079 0.338 6.489 1.00 0.71 C ATOM 140 O SER A 15 -8.070 0.838 7.613 1.00 0.87 O ATOM 141 CB SER A 15 -10.439 0.460 5.588 1.00 0.83 C ATOM 142 OG SER A 15 -10.914 0.752 6.890 1.00 1.36 O ATOM 0 H SER A 15 -9.193 -0.136 3.580 1.00 0.60 H new ATOM 0 HA SER A 15 -8.926 1.984 5.456 1.00 0.70 H new ATOM 0 HB2 SER A 15 -11.071 0.958 4.853 1.00 0.83 H new ATOM 0 HB3 SER A 15 -10.522 -0.611 5.405 1.00 0.83 H new ATOM 0 HG SER A 15 -11.845 0.457 6.972 1.00 1.36 H new ATOM 148 N SER A 16 -7.298 -0.681 6.160 1.00 0.67 N ATOM 149 CA SER A 16 -6.384 -1.273 7.123 1.00 0.83 C ATOM 150 C SER A 16 -4.927 -0.924 6.802 1.00 0.76 C ATOM 151 O SER A 16 -3.998 -1.538 7.329 1.00 0.87 O ATOM 152 CB SER A 16 -6.581 -2.786 7.155 1.00 1.00 C ATOM 153 OG SER A 16 -7.931 -3.104 7.450 1.00 1.64 O ATOM 0 H SER A 16 -7.280 -1.113 5.236 1.00 0.67 H new ATOM 0 HA SER A 16 -6.607 -0.861 8.107 1.00 0.83 H new ATOM 0 HB2 SER A 16 -6.302 -3.216 6.193 1.00 1.00 H new ATOM 0 HB3 SER A 16 -5.925 -3.229 7.904 1.00 1.00 H new ATOM 0 HG SER A 16 -8.042 -4.078 7.465 1.00 1.64 H new ATOM 159 N ASN A 17 -4.757 0.078 5.930 1.00 0.63 N ATOM 160 CA ASN A 17 -3.438 0.561 5.497 1.00 0.65 C ATOM 161 C ASN A 17 -2.577 -0.556 4.905 1.00 0.59 C ATOM 162 O ASN A 17 -1.607 -0.994 5.521 1.00 0.77 O ATOM 163 CB ASN A 17 -2.688 1.243 6.650 1.00 0.88 C ATOM 164 CG ASN A 17 -3.278 2.591 7.034 1.00 0.99 C ATOM 165 OD1 ASN A 17 -4.490 2.805 6.968 1.00 1.37 O ATOM 166 ND2 ASN A 17 -2.419 3.517 7.425 1.00 1.69 N ATOM 0 H ASN A 17 -5.535 0.580 5.502 1.00 0.63 H new ATOM 0 HA ASN A 17 -3.622 1.294 4.712 1.00 0.65 H new ATOM 0 HB2 ASN A 17 -2.700 0.587 7.521 1.00 0.88 H new ATOM 0 HB3 ASN A 17 -1.644 1.378 6.366 1.00 0.88 H new ATOM 0 HD21 ASN A 17 -2.753 4.445 7.685 1.00 1.69 H new ATOM 0 HD22 ASN A 17 -1.423 3.303 7.467 1.00 1.69 H new ATOM 173 N PRO A 18 -2.903 -1.011 3.681 1.00 0.42 N ATOM 174 CA PRO A 18 -2.164 -2.086 3.009 1.00 0.44 C ATOM 175 C PRO A 18 -0.711 -1.709 2.747 1.00 0.42 C ATOM 176 O PRO A 18 0.200 -2.493 2.984 1.00 0.54 O ATOM 177 CB PRO A 18 -2.911 -2.274 1.685 1.00 0.43 C ATOM 178 CG PRO A 18 -3.672 -1.010 1.483 1.00 0.52 C ATOM 179 CD PRO A 18 -4.008 -0.509 2.856 1.00 0.36 C ATOM 0 HA PRO A 18 -2.124 -2.989 3.618 1.00 0.44 H new ATOM 0 HB2 PRO A 18 -2.217 -2.452 0.863 1.00 0.43 H new ATOM 0 HB3 PRO A 18 -3.580 -3.134 1.729 1.00 0.43 H new ATOM 0 HG2 PRO A 18 -3.077 -0.279 0.935 1.00 0.52 H new ATOM 0 HG3 PRO A 18 -4.576 -1.187 0.900 1.00 0.52 H new ATOM 0 HD2 PRO A 18 -4.068 0.579 2.883 1.00 0.36 H new ATOM 0 HD3 PRO A 18 -4.970 -0.890 3.198 1.00 0.36 H new ATOM 187 N CYS A 19 -0.497 -0.487 2.284 1.00 0.33 N ATOM 188 CA CYS A 19 0.833 -0.037 1.915 1.00 0.35 C ATOM 189 C CYS A 19 1.542 0.612 3.100 1.00 0.41 C ATOM 190 O CYS A 19 2.524 1.327 2.930 1.00 0.55 O ATOM 191 CB CYS A 19 0.727 0.951 0.758 1.00 0.31 C ATOM 192 SG CYS A 19 -0.627 0.563 -0.402 1.00 0.29 S ATOM 0 H CYS A 19 -1.230 0.211 2.155 1.00 0.33 H new ATOM 0 HA CYS A 19 1.422 -0.901 1.607 1.00 0.35 H new ATOM 0 HB2 CYS A 19 0.577 1.954 1.158 1.00 0.31 H new ATOM 0 HB3 CYS A 19 1.671 0.964 0.213 1.00 0.31 H new ATOM 197 N GLY A 20 1.040 0.344 4.299 1.00 0.52 N ATOM 198 CA GLY A 20 1.622 0.903 5.500 1.00 0.62 C ATOM 199 C GLY A 20 1.369 2.393 5.630 1.00 0.64 C ATOM 200 O GLY A 20 0.218 2.833 5.612 1.00 0.69 O ATOM 0 H GLY A 20 0.232 -0.257 4.460 1.00 0.52 H new ATOM 0 HA2 GLY A 20 1.212 0.391 6.371 1.00 0.62 H new ATOM 0 HA3 GLY A 20 2.696 0.719 5.499 1.00 0.62 H new ATOM 204 N PRO A 21 2.435 3.192 5.761 1.00 0.67 N ATOM 205 CA PRO A 21 2.339 4.644 5.870 1.00 0.72 C ATOM 206 C PRO A 21 2.114 5.308 4.512 1.00 0.68 C ATOM 207 O PRO A 21 2.437 4.746 3.463 1.00 0.59 O ATOM 208 CB PRO A 21 3.701 5.068 6.444 1.00 0.80 C ATOM 209 CG PRO A 21 4.525 3.825 6.572 1.00 0.83 C ATOM 210 CD PRO A 21 3.825 2.735 5.810 1.00 0.70 C ATOM 0 HA PRO A 21 1.494 4.943 6.490 1.00 0.72 H new ATOM 0 HB2 PRO A 21 4.189 5.789 5.788 1.00 0.80 H new ATOM 0 HB3 PRO A 21 3.578 5.551 7.413 1.00 0.80 H new ATOM 0 HG2 PRO A 21 5.527 3.987 6.175 1.00 0.83 H new ATOM 0 HG3 PRO A 21 4.639 3.547 7.620 1.00 0.83 H new ATOM 0 HD2 PRO A 21 4.243 2.612 4.811 1.00 0.70 H new ATOM 0 HD3 PRO A 21 3.914 1.772 6.314 1.00 0.70 H new ATOM 218 N GLU A 22 1.571 6.519 4.547 1.00 0.81 N ATOM 219 CA GLU A 22 1.301 7.283 3.336 1.00 0.88 C ATOM 220 C GLU A 22 2.605 7.691 2.658 1.00 0.73 C ATOM 221 O GLU A 22 2.655 7.876 1.441 1.00 0.79 O ATOM 222 CB GLU A 22 0.487 8.531 3.674 1.00 1.14 C ATOM 223 CG GLU A 22 -0.811 8.231 4.400 1.00 1.99 C ATOM 224 CD GLU A 22 -1.495 9.490 4.880 1.00 2.51 C ATOM 225 OE1 GLU A 22 -1.078 10.031 5.927 1.00 3.42 O ATOM 226 OE2 GLU A 22 -2.439 9.957 4.209 1.00 2.49 O ATOM 0 H GLU A 22 1.307 6.996 5.409 1.00 0.81 H new ATOM 0 HA GLU A 22 0.731 6.654 2.653 1.00 0.88 H new ATOM 0 HB2 GLU A 22 1.094 9.194 4.291 1.00 1.14 H new ATOM 0 HB3 GLU A 22 0.263 9.069 2.753 1.00 1.14 H new ATOM 0 HG2 GLU A 22 -1.481 7.686 3.735 1.00 1.99 H new ATOM 0 HG3 GLU A 22 -0.608 7.581 5.251 1.00 1.99 H new ATOM 233 N ALA A 23 3.654 7.833 3.466 1.00 0.65 N ATOM 234 CA ALA A 23 4.977 8.189 2.967 1.00 0.57 C ATOM 235 C ALA A 23 5.637 7.011 2.259 1.00 0.46 C ATOM 236 O ALA A 23 6.628 7.179 1.546 1.00 0.46 O ATOM 237 CB ALA A 23 5.860 8.673 4.107 1.00 0.57 C ATOM 0 H ALA A 23 3.610 7.705 4.477 1.00 0.65 H new ATOM 0 HA ALA A 23 4.855 8.995 2.243 1.00 0.57 H new ATOM 0 HB1 ALA A 23 6.844 8.935 3.719 1.00 0.57 H new ATOM 0 HB2 ALA A 23 5.408 9.550 4.571 1.00 0.57 H new ATOM 0 HB3 ALA A 23 5.962 7.882 4.850 1.00 0.57 H new ATOM 243 N ALA A 24 5.092 5.818 2.467 1.00 0.41 N ATOM 244 CA ALA A 24 5.628 4.619 1.845 1.00 0.34 C ATOM 245 C ALA A 24 5.077 4.462 0.440 1.00 0.29 C ATOM 246 O ALA A 24 5.832 4.312 -0.522 1.00 0.29 O ATOM 247 CB ALA A 24 5.305 3.393 2.685 1.00 0.41 C ATOM 0 H ALA A 24 4.279 5.658 3.062 1.00 0.41 H new ATOM 0 HA ALA A 24 6.712 4.716 1.783 1.00 0.34 H new ATOM 0 HB1 ALA A 24 5.714 2.504 2.204 1.00 0.41 H new ATOM 0 HB2 ALA A 24 5.745 3.505 3.676 1.00 0.41 H new ATOM 0 HB3 ALA A 24 4.224 3.290 2.778 1.00 0.41 H new ATOM 253 N GLY A 25 3.759 4.513 0.318 1.00 0.34 N ATOM 254 CA GLY A 25 3.143 4.379 -0.978 1.00 0.39 C ATOM 255 C GLY A 25 1.663 4.705 -0.969 1.00 0.46 C ATOM 256 O GLY A 25 1.074 4.939 0.087 1.00 0.61 O ATOM 0 H GLY A 25 3.110 4.645 1.093 1.00 0.34 H new ATOM 0 HA2 GLY A 25 3.650 5.037 -1.684 1.00 0.39 H new ATOM 0 HA3 GLY A 25 3.282 3.359 -1.336 1.00 0.39 H new ATOM 260 N THR A 26 1.070 4.713 -2.152 1.00 0.43 N ATOM 261 CA THR A 26 -0.340 5.035 -2.317 1.00 0.52 C ATOM 262 C THR A 26 -1.169 3.767 -2.502 1.00 0.36 C ATOM 263 O THR A 26 -0.734 2.830 -3.174 1.00 0.28 O ATOM 264 CB THR A 26 -0.548 5.943 -3.540 1.00 0.69 C ATOM 265 OG1 THR A 26 0.558 6.844 -3.665 1.00 0.87 O ATOM 266 CG2 THR A 26 -1.839 6.742 -3.416 1.00 0.82 C ATOM 0 H THR A 26 1.551 4.497 -3.025 1.00 0.43 H new ATOM 0 HA THR A 26 -0.666 5.553 -1.415 1.00 0.52 H new ATOM 0 HB THR A 26 -0.615 5.311 -4.426 1.00 0.69 H new ATOM 0 HG1 THR A 26 0.309 7.720 -3.303 1.00 0.87 H new ATOM 0 HG21 THR A 26 -1.961 7.375 -4.295 1.00 0.82 H new ATOM 0 HG22 THR A 26 -2.684 6.058 -3.342 1.00 0.82 H new ATOM 0 HG23 THR A 26 -1.797 7.365 -2.523 1.00 0.82 H new ATOM 274 N CYS A 27 -2.352 3.735 -1.904 1.00 0.39 N ATOM 275 CA CYS A 27 -3.254 2.608 -2.062 1.00 0.33 C ATOM 276 C CYS A 27 -4.370 2.950 -3.044 1.00 0.29 C ATOM 277 O CYS A 27 -5.015 3.999 -2.932 1.00 0.32 O ATOM 278 CB CYS A 27 -3.857 2.227 -0.713 1.00 0.45 C ATOM 279 SG CYS A 27 -4.824 3.567 0.059 1.00 1.42 S ATOM 0 H CYS A 27 -2.708 4.479 -1.304 1.00 0.39 H new ATOM 0 HA CYS A 27 -2.686 1.765 -2.454 1.00 0.33 H new ATOM 0 HB2 CYS A 27 -4.499 1.356 -0.844 1.00 0.45 H new ATOM 0 HB3 CYS A 27 -3.055 1.932 -0.036 1.00 0.45 H new ATOM 284 N LYS A 28 -4.588 2.076 -4.009 1.00 0.35 N ATOM 285 CA LYS A 28 -5.668 2.259 -4.963 1.00 0.43 C ATOM 286 C LYS A 28 -6.562 1.023 -4.952 1.00 0.39 C ATOM 287 O LYS A 28 -6.109 -0.077 -5.267 1.00 0.39 O ATOM 288 CB LYS A 28 -5.102 2.506 -6.373 1.00 0.58 C ATOM 289 CG LYS A 28 -6.016 3.312 -7.296 1.00 0.83 C ATOM 290 CD LYS A 28 -7.375 2.655 -7.491 1.00 1.17 C ATOM 291 CE LYS A 28 -8.242 3.424 -8.475 1.00 1.52 C ATOM 292 NZ LYS A 28 -7.755 3.286 -9.870 1.00 1.92 N ATOM 0 H LYS A 28 -4.033 1.233 -4.154 1.00 0.35 H new ATOM 0 HA LYS A 28 -6.258 3.131 -4.680 1.00 0.43 H new ATOM 0 HB2 LYS A 28 -4.150 3.028 -6.281 1.00 0.58 H new ATOM 0 HB3 LYS A 28 -4.894 1.543 -6.840 1.00 0.58 H new ATOM 0 HG2 LYS A 28 -6.155 4.311 -6.882 1.00 0.83 H new ATOM 0 HG3 LYS A 28 -5.532 3.433 -8.265 1.00 0.83 H new ATOM 0 HD2 LYS A 28 -7.237 1.635 -7.850 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -7.887 2.589 -6.531 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -9.269 3.064 -8.412 1.00 1.52 H new ATOM 0 HE3 LYS A 28 -8.257 4.478 -8.199 1.00 1.52 H new ATOM 0 HZ1 LYS A 28 -8.420 3.754 -10.518 1.00 1.92 H new ATOM 0 HZ2 LYS A 28 -6.818 3.729 -9.956 1.00 1.92 H new ATOM 0 HZ3 LYS A 28 -7.685 2.278 -10.115 1.00 1.92 H new ATOM 306 N GLU A 29 -7.816 1.207 -4.568 1.00 0.40 N ATOM 307 CA GLU A 29 -8.771 0.111 -4.533 1.00 0.41 C ATOM 308 C GLU A 29 -9.153 -0.291 -5.950 1.00 0.42 C ATOM 309 O GLU A 29 -9.694 0.510 -6.718 1.00 0.49 O ATOM 310 CB GLU A 29 -10.022 0.496 -3.730 1.00 0.50 C ATOM 311 CG GLU A 29 -9.763 0.734 -2.246 1.00 0.60 C ATOM 312 CD GLU A 29 -8.926 1.969 -1.979 1.00 0.85 C ATOM 313 OE1 GLU A 29 -9.452 3.089 -2.106 1.00 1.12 O ATOM 314 OE2 GLU A 29 -7.737 1.835 -1.641 1.00 1.66 O ATOM 0 H GLU A 29 -8.196 2.107 -4.276 1.00 0.40 H new ATOM 0 HA GLU A 29 -8.302 -0.738 -4.037 1.00 0.41 H new ATOM 0 HB2 GLU A 29 -10.453 1.399 -4.162 1.00 0.50 H new ATOM 0 HB3 GLU A 29 -10.765 -0.294 -3.836 1.00 0.50 H new ATOM 0 HG2 GLU A 29 -10.717 0.830 -1.728 1.00 0.60 H new ATOM 0 HG3 GLU A 29 -9.259 -0.137 -1.827 1.00 0.60 H new ATOM 321 N THR A 30 -8.867 -1.531 -6.293 1.00 0.39 N ATOM 322 CA THR A 30 -9.107 -2.023 -7.632 1.00 0.45 C ATOM 323 C THR A 30 -10.216 -3.065 -7.631 1.00 0.46 C ATOM 324 O THR A 30 -10.822 -3.330 -6.593 1.00 0.46 O ATOM 325 CB THR A 30 -7.829 -2.645 -8.227 1.00 0.53 C ATOM 326 OG1 THR A 30 -7.368 -3.708 -7.380 1.00 0.52 O ATOM 327 CG2 THR A 30 -6.730 -1.600 -8.378 1.00 0.62 C ATOM 0 H THR A 30 -8.465 -2.220 -5.657 1.00 0.39 H new ATOM 0 HA THR A 30 -9.409 -1.174 -8.245 1.00 0.45 H new ATOM 0 HB THR A 30 -8.069 -3.038 -9.215 1.00 0.53 H new ATOM 0 HG1 THR A 30 -6.556 -4.102 -7.762 1.00 0.52 H new ATOM 0 HG21 THR A 30 -5.840 -2.067 -8.800 1.00 0.62 H new ATOM 0 HG22 THR A 30 -7.072 -0.805 -9.041 1.00 0.62 H new ATOM 0 HG23 THR A 30 -6.491 -1.180 -7.401 1.00 0.62 H new ATOM 335 N ASN A 31 -10.476 -3.662 -8.783 1.00 0.54 N ATOM 336 CA ASN A 31 -11.436 -4.756 -8.870 1.00 0.64 C ATOM 337 C ASN A 31 -10.888 -5.982 -8.142 1.00 0.60 C ATOM 338 O ASN A 31 -11.639 -6.846 -7.684 1.00 0.89 O ATOM 339 CB ASN A 31 -11.742 -5.088 -10.335 1.00 0.86 C ATOM 340 CG ASN A 31 -10.551 -5.676 -11.072 1.00 1.71 C ATOM 341 OD1 ASN A 31 -9.680 -4.946 -11.551 1.00 2.43 O ATOM 342 ND2 ASN A 31 -10.520 -6.995 -11.195 1.00 2.38 N ATOM 0 H ASN A 31 -10.039 -3.410 -9.669 1.00 0.54 H new ATOM 0 HA ASN A 31 -12.367 -4.450 -8.393 1.00 0.64 H new ATOM 0 HB2 ASN A 31 -12.572 -5.793 -10.376 1.00 0.86 H new ATOM 0 HB3 ASN A 31 -12.068 -4.182 -10.847 1.00 0.86 H new ATOM 0 HD21 ASN A 31 -9.756 -7.442 -11.701 1.00 2.38 H new ATOM 0 HD22 ASN A 31 -11.261 -7.563 -10.784 1.00 2.38 H new ATOM 349 N SER A 32 -9.567 -6.037 -8.025 1.00 0.60 N ATOM 350 CA SER A 32 -8.899 -7.108 -7.304 1.00 0.65 C ATOM 351 C SER A 32 -8.980 -6.856 -5.799 1.00 0.53 C ATOM 352 O SER A 32 -8.809 -7.765 -4.987 1.00 0.79 O ATOM 353 CB SER A 32 -7.436 -7.183 -7.742 1.00 0.82 C ATOM 354 OG SER A 32 -7.325 -7.098 -9.156 1.00 1.44 O ATOM 0 H SER A 32 -8.934 -5.344 -8.425 1.00 0.60 H new ATOM 0 HA SER A 32 -9.392 -8.054 -7.529 1.00 0.65 H new ATOM 0 HB2 SER A 32 -6.872 -6.373 -7.280 1.00 0.82 H new ATOM 0 HB3 SER A 32 -6.996 -8.117 -7.394 1.00 0.82 H new ATOM 0 HG SER A 32 -6.381 -7.146 -9.413 1.00 1.44 H new ATOM 360 N GLY A 33 -9.244 -5.607 -5.444 1.00 0.36 N ATOM 361 CA GLY A 33 -9.305 -5.215 -4.056 1.00 0.37 C ATOM 362 C GLY A 33 -8.524 -3.945 -3.818 1.00 0.31 C ATOM 363 O GLY A 33 -9.098 -2.881 -3.611 1.00 0.35 O ATOM 0 H GLY A 33 -9.419 -4.850 -6.105 1.00 0.36 H new ATOM 0 HA2 GLY A 33 -10.344 -5.068 -3.761 1.00 0.37 H new ATOM 0 HA3 GLY A 33 -8.906 -6.014 -3.431 1.00 0.37 H new ATOM 367 N TYR A 34 -7.207 -4.054 -3.874 1.00 0.28 N ATOM 368 CA TYR A 34 -6.334 -2.907 -3.690 1.00 0.25 C ATOM 369 C TYR A 34 -4.993 -3.152 -4.361 1.00 0.30 C ATOM 370 O TYR A 34 -4.625 -4.297 -4.628 1.00 0.38 O ATOM 371 CB TYR A 34 -6.115 -2.631 -2.199 1.00 0.24 C ATOM 372 CG TYR A 34 -5.418 -3.756 -1.465 1.00 0.27 C ATOM 373 CD1 TYR A 34 -6.139 -4.833 -0.962 1.00 0.40 C ATOM 374 CD2 TYR A 34 -4.043 -3.736 -1.270 1.00 0.34 C ATOM 375 CE1 TYR A 34 -5.506 -5.860 -0.291 1.00 0.48 C ATOM 376 CE2 TYR A 34 -3.406 -4.757 -0.599 1.00 0.43 C ATOM 377 CZ TYR A 34 -4.141 -5.827 -0.127 1.00 0.48 C ATOM 378 OH TYR A 34 -3.499 -6.820 0.570 1.00 0.57 O ATOM 0 H TYR A 34 -6.717 -4.932 -4.047 1.00 0.28 H new ATOM 0 HA TYR A 34 -6.812 -2.040 -4.146 1.00 0.25 H new ATOM 0 HB2 TYR A 34 -5.527 -1.720 -2.090 1.00 0.24 H new ATOM 0 HB3 TYR A 34 -7.080 -2.446 -1.728 1.00 0.24 H new ATOM 0 HD1 TYR A 34 -7.210 -4.867 -1.098 1.00 0.40 H new ATOM 0 HD2 TYR A 34 -3.464 -2.907 -1.650 1.00 0.34 H new ATOM 0 HE1 TYR A 34 -6.080 -6.685 0.103 1.00 0.48 H new ATOM 0 HE2 TYR A 34 -2.338 -4.721 -0.443 1.00 0.43 H new ATOM 0 HH TYR A 34 -3.525 -7.652 0.053 1.00 0.57 H new ATOM 388 N ILE A 35 -4.282 -2.076 -4.648 1.00 0.32 N ATOM 389 CA ILE A 35 -2.902 -2.159 -5.095 1.00 0.36 C ATOM 390 C ILE A 35 -2.055 -1.183 -4.293 1.00 0.29 C ATOM 391 O ILE A 35 -2.571 -0.203 -3.746 1.00 0.29 O ATOM 392 CB ILE A 35 -2.739 -1.847 -6.605 1.00 0.48 C ATOM 393 CG1 ILE A 35 -3.214 -0.424 -6.915 1.00 0.50 C ATOM 394 CG2 ILE A 35 -3.495 -2.862 -7.452 1.00 0.59 C ATOM 395 CD1 ILE A 35 -2.831 0.063 -8.298 1.00 0.64 C ATOM 0 H ILE A 35 -4.642 -1.124 -4.578 1.00 0.32 H new ATOM 0 HA ILE A 35 -2.574 -3.186 -4.936 1.00 0.36 H new ATOM 0 HB ILE A 35 -1.680 -1.918 -6.855 1.00 0.48 H new ATOM 0 HG12 ILE A 35 -4.298 -0.383 -6.813 1.00 0.50 H new ATOM 0 HG13 ILE A 35 -2.798 0.257 -6.172 1.00 0.50 H new ATOM 0 HG21 ILE A 35 -3.366 -2.623 -8.508 1.00 0.59 H new ATOM 0 HG22 ILE A 35 -3.106 -3.861 -7.256 1.00 0.59 H new ATOM 0 HG23 ILE A 35 -4.555 -2.829 -7.199 1.00 0.59 H new ATOM 0 HD11 ILE A 35 -3.202 1.078 -8.442 1.00 0.64 H new ATOM 0 HD12 ILE A 35 -1.746 0.056 -8.399 1.00 0.64 H new ATOM 0 HD13 ILE A 35 -3.269 -0.594 -9.049 1.00 0.64 H new ATOM 407 N CYS A 36 -0.764 -1.441 -4.224 1.00 0.26 N ATOM 408 CA CYS A 36 0.132 -0.585 -3.470 1.00 0.23 C ATOM 409 C CYS A 36 1.220 -0.015 -4.361 1.00 0.25 C ATOM 410 O CYS A 36 2.000 -0.744 -4.975 1.00 0.29 O ATOM 411 CB CYS A 36 0.736 -1.342 -2.285 1.00 0.26 C ATOM 412 SG CYS A 36 -0.361 -1.401 -0.842 1.00 0.26 S ATOM 0 H CYS A 36 -0.312 -2.234 -4.679 1.00 0.26 H new ATOM 0 HA CYS A 36 -0.449 0.250 -3.078 1.00 0.23 H new ATOM 0 HB2 CYS A 36 0.973 -2.360 -2.595 1.00 0.26 H new ATOM 0 HB3 CYS A 36 1.675 -0.868 -2.000 1.00 0.26 H new ATOM 417 N ARG A 37 1.239 1.303 -4.445 1.00 0.26 N ATOM 418 CA ARG A 37 2.211 2.013 -5.254 1.00 0.30 C ATOM 419 C ARG A 37 3.257 2.661 -4.360 1.00 0.25 C ATOM 420 O ARG A 37 3.021 3.734 -3.813 1.00 0.28 O ATOM 421 CB ARG A 37 1.511 3.083 -6.072 1.00 0.38 C ATOM 422 CG ARG A 37 2.433 3.790 -7.041 1.00 0.83 C ATOM 423 CD ARG A 37 1.723 4.942 -7.706 1.00 1.27 C ATOM 424 NE ARG A 37 1.431 6.024 -6.760 1.00 2.34 N ATOM 425 CZ ARG A 37 1.191 7.286 -7.114 1.00 3.30 C ATOM 426 NH1 ARG A 37 1.256 7.650 -8.389 1.00 3.45 N ATOM 427 NH2 ARG A 37 0.922 8.189 -6.180 1.00 4.43 N ATOM 0 H ARG A 37 0.582 1.910 -3.955 1.00 0.26 H new ATOM 0 HA ARG A 37 2.700 1.305 -5.923 1.00 0.30 H new ATOM 0 HB2 ARG A 37 0.690 2.628 -6.627 1.00 0.38 H new ATOM 0 HB3 ARG A 37 1.071 3.817 -5.397 1.00 0.38 H new ATOM 0 HG2 ARG A 37 3.314 4.155 -6.513 1.00 0.83 H new ATOM 0 HG3 ARG A 37 2.783 3.087 -7.797 1.00 0.83 H new ATOM 0 HD2 ARG A 37 2.338 5.327 -8.519 1.00 1.27 H new ATOM 0 HD3 ARG A 37 0.793 4.587 -8.150 1.00 1.27 H new ATOM 0 HE ARG A 37 1.410 5.796 -5.766 1.00 2.34 H new ATOM 0 HH11 ARG A 37 1.491 6.962 -9.104 1.00 3.45 H new ATOM 0 HH12 ARG A 37 1.071 8.618 -8.653 1.00 3.45 H new ATOM 0 HH21 ARG A 37 0.900 7.916 -5.198 1.00 4.43 H new ATOM 0 HH22 ARG A 37 0.737 9.157 -6.444 1.00 4.43 H new ATOM 441 N CYS A 38 4.410 2.022 -4.229 1.00 0.23 N ATOM 442 CA CYS A 38 5.462 2.517 -3.346 1.00 0.20 C ATOM 443 C CYS A 38 6.209 3.673 -3.990 1.00 0.22 C ATOM 444 O CYS A 38 6.358 3.730 -5.214 1.00 0.27 O ATOM 445 CB CYS A 38 6.432 1.388 -2.989 1.00 0.22 C ATOM 446 SG CYS A 38 5.663 0.041 -2.042 1.00 0.24 S ATOM 0 H CYS A 38 4.643 1.160 -4.722 1.00 0.23 H new ATOM 0 HA CYS A 38 4.996 2.881 -2.430 1.00 0.20 H new ATOM 0 HB2 CYS A 38 6.855 0.980 -3.907 1.00 0.22 H new ATOM 0 HB3 CYS A 38 7.260 1.800 -2.412 1.00 0.22 H new ATOM 451 N ASN A 39 6.642 4.611 -3.164 1.00 0.24 N ATOM 452 CA ASN A 39 7.429 5.742 -3.635 1.00 0.28 C ATOM 453 C ASN A 39 8.899 5.352 -3.726 1.00 0.28 C ATOM 454 O ASN A 39 9.260 4.218 -3.404 1.00 0.34 O ATOM 455 CB ASN A 39 7.251 6.949 -2.705 1.00 0.33 C ATOM 456 CG ASN A 39 5.833 7.490 -2.713 1.00 0.42 C ATOM 457 OD1 ASN A 39 5.127 7.399 -3.716 1.00 0.63 O ATOM 458 ND2 ASN A 39 5.405 8.062 -1.598 1.00 0.71 N ATOM 0 H ASN A 39 6.462 4.613 -2.160 1.00 0.24 H new ATOM 0 HA ASN A 39 7.077 6.023 -4.628 1.00 0.28 H new ATOM 0 HB2 ASN A 39 7.520 6.662 -1.689 1.00 0.33 H new ATOM 0 HB3 ASN A 39 7.939 7.739 -3.006 1.00 0.33 H new ATOM 0 HD21 ASN A 39 4.461 8.445 -1.551 1.00 0.71 H new ATOM 0 HD22 ASN A 39 6.019 8.119 -0.786 1.00 0.71 H new ATOM 465 N GLN A 40 9.741 6.282 -4.163 1.00 0.41 N ATOM 466 CA GLN A 40 11.168 6.016 -4.290 1.00 0.50 C ATOM 467 C GLN A 40 11.759 5.610 -2.943 1.00 0.52 C ATOM 468 O GLN A 40 11.489 6.245 -1.920 1.00 1.12 O ATOM 469 CB GLN A 40 11.897 7.243 -4.845 1.00 0.72 C ATOM 470 CG GLN A 40 11.714 8.499 -4.009 1.00 1.36 C ATOM 471 CD GLN A 40 12.424 9.698 -4.600 1.00 2.23 C ATOM 472 OE1 GLN A 40 13.589 9.955 -4.297 1.00 2.90 O ATOM 473 NE2 GLN A 40 11.730 10.438 -5.449 1.00 2.87 N ATOM 0 H GLN A 40 9.460 7.224 -4.435 1.00 0.41 H new ATOM 0 HA GLN A 40 11.301 5.190 -4.989 1.00 0.50 H new ATOM 0 HB2 GLN A 40 12.961 7.019 -4.918 1.00 0.72 H new ATOM 0 HB3 GLN A 40 11.542 7.437 -5.857 1.00 0.72 H new ATOM 0 HG2 GLN A 40 10.650 8.719 -3.918 1.00 1.36 H new ATOM 0 HG3 GLN A 40 12.089 8.319 -3.002 1.00 1.36 H new ATOM 0 HE21 GLN A 40 10.766 10.189 -5.673 1.00 2.87 H new ATOM 0 HE22 GLN A 40 12.159 11.257 -5.880 1.00 2.87 H new ATOM 482 N GLY A 41 12.537 4.536 -2.939 1.00 0.48 N ATOM 483 CA GLY A 41 13.121 4.057 -1.704 1.00 0.42 C ATOM 484 C GLY A 41 12.199 3.112 -0.957 1.00 0.33 C ATOM 485 O GLY A 41 12.494 2.702 0.166 1.00 0.38 O ATOM 0 H GLY A 41 12.773 3.990 -3.767 1.00 0.48 H new ATOM 0 HA2 GLY A 41 14.059 3.548 -1.923 1.00 0.42 H new ATOM 0 HA3 GLY A 41 13.361 4.907 -1.065 1.00 0.42 H new ATOM 489 N TYR A 42 11.076 2.773 -1.573 1.00 0.25 N ATOM 490 CA TYR A 42 10.139 1.826 -0.990 1.00 0.21 C ATOM 491 C TYR A 42 9.851 0.690 -1.961 1.00 0.22 C ATOM 492 O TYR A 42 9.956 0.853 -3.180 1.00 0.26 O ATOM 493 CB TYR A 42 8.843 2.525 -0.577 1.00 0.19 C ATOM 494 CG TYR A 42 9.000 3.411 0.638 1.00 0.24 C ATOM 495 CD1 TYR A 42 8.932 2.878 1.919 1.00 0.30 C ATOM 496 CD2 TYR A 42 9.218 4.778 0.507 1.00 0.34 C ATOM 497 CE1 TYR A 42 9.077 3.680 3.034 1.00 0.39 C ATOM 498 CE2 TYR A 42 9.365 5.585 1.620 1.00 0.42 C ATOM 499 CZ TYR A 42 9.293 5.031 2.880 1.00 0.43 C ATOM 500 OH TYR A 42 9.442 5.830 3.993 1.00 0.54 O ATOM 0 H TYR A 42 10.791 3.142 -2.480 1.00 0.25 H new ATOM 0 HA TYR A 42 10.596 1.405 -0.095 1.00 0.21 H new ATOM 0 HB2 TYR A 42 8.481 3.126 -1.411 1.00 0.19 H new ATOM 0 HB3 TYR A 42 8.082 1.772 -0.373 1.00 0.19 H new ATOM 0 HD1 TYR A 42 8.763 1.819 2.045 1.00 0.30 H new ATOM 0 HD2 TYR A 42 9.273 5.216 -0.479 1.00 0.34 H new ATOM 0 HE1 TYR A 42 9.021 3.249 4.023 1.00 0.39 H new ATOM 0 HE2 TYR A 42 9.536 6.645 1.503 1.00 0.42 H new ATOM 0 HH TYR A 42 9.588 6.758 3.713 1.00 0.54 H new ATOM 510 N ARG A 43 9.470 -0.453 -1.413 1.00 0.24 N ATOM 511 CA ARG A 43 9.335 -1.675 -2.190 1.00 0.31 C ATOM 512 C ARG A 43 8.112 -2.471 -1.755 1.00 0.24 C ATOM 513 O ARG A 43 7.594 -2.284 -0.653 1.00 0.21 O ATOM 514 CB ARG A 43 10.592 -2.524 -2.013 1.00 0.49 C ATOM 515 CG ARG A 43 10.972 -2.726 -0.557 1.00 0.57 C ATOM 516 CD ARG A 43 12.232 -3.554 -0.414 1.00 0.83 C ATOM 517 NE ARG A 43 12.709 -3.594 0.967 1.00 1.68 N ATOM 518 CZ ARG A 43 13.511 -4.540 1.451 1.00 2.22 C ATOM 519 NH1 ARG A 43 13.915 -5.535 0.675 1.00 2.20 N ATOM 520 NH2 ARG A 43 13.901 -4.489 2.720 1.00 3.05 N ATOM 0 H ARG A 43 9.247 -0.560 -0.423 1.00 0.24 H new ATOM 0 HA ARG A 43 9.209 -1.408 -3.239 1.00 0.31 H new ATOM 0 HB2 ARG A 43 10.436 -3.496 -2.480 1.00 0.49 H new ATOM 0 HB3 ARG A 43 11.421 -2.049 -2.537 1.00 0.49 H new ATOM 0 HG2 ARG A 43 11.119 -1.756 -0.082 1.00 0.57 H new ATOM 0 HG3 ARG A 43 10.153 -3.217 -0.032 1.00 0.57 H new ATOM 0 HD2 ARG A 43 12.039 -4.569 -0.760 1.00 0.83 H new ATOM 0 HD3 ARG A 43 13.011 -3.141 -1.055 1.00 0.83 H new ATOM 0 HE ARG A 43 12.409 -2.852 1.599 1.00 1.68 H new ATOM 0 HH11 ARG A 43 13.612 -5.579 -0.298 1.00 2.20 H new ATOM 0 HH12 ARG A 43 14.529 -6.257 1.050 1.00 2.20 H new ATOM 0 HH21 ARG A 43 13.586 -3.727 3.320 1.00 3.05 H new ATOM 0 HH22 ARG A 43 14.515 -5.212 3.094 1.00 3.05 H new ATOM 534 N ILE A 44 7.669 -3.369 -2.624 1.00 0.29 N ATOM 535 CA ILE A 44 6.506 -4.199 -2.350 1.00 0.27 C ATOM 536 C ILE A 44 6.912 -5.463 -1.605 1.00 0.28 C ATOM 537 O ILE A 44 7.891 -6.128 -1.959 1.00 0.33 O ATOM 538 CB ILE A 44 5.754 -4.578 -3.653 1.00 0.32 C ATOM 539 CG1 ILE A 44 5.033 -3.356 -4.227 1.00 0.33 C ATOM 540 CG2 ILE A 44 4.764 -5.715 -3.418 1.00 0.34 C ATOM 541 CD1 ILE A 44 4.035 -2.736 -3.271 1.00 0.28 C ATOM 0 H ILE A 44 8.102 -3.541 -3.531 1.00 0.29 H new ATOM 0 HA ILE A 44 5.831 -3.614 -1.725 1.00 0.27 H new ATOM 0 HB ILE A 44 6.494 -4.925 -4.374 1.00 0.32 H new ATOM 0 HG12 ILE A 44 5.773 -2.605 -4.504 1.00 0.33 H new ATOM 0 HG13 ILE A 44 4.516 -3.646 -5.141 1.00 0.33 H new ATOM 0 HG21 ILE A 44 4.256 -5.954 -4.352 1.00 0.34 H new ATOM 0 HG22 ILE A 44 5.299 -6.595 -3.061 1.00 0.34 H new ATOM 0 HG23 ILE A 44 4.029 -5.410 -2.673 1.00 0.34 H new ATOM 0 HD11 ILE A 44 3.563 -1.876 -3.745 1.00 0.28 H new ATOM 0 HD12 ILE A 44 3.273 -3.471 -3.013 1.00 0.28 H new ATOM 0 HD13 ILE A 44 4.550 -2.414 -2.366 1.00 0.28 H new ATOM 553 N SER A 45 6.156 -5.779 -0.571 1.00 0.28 N ATOM 554 CA SER A 45 6.395 -6.960 0.233 1.00 0.33 C ATOM 555 C SER A 45 5.058 -7.552 0.665 1.00 0.32 C ATOM 556 O SER A 45 4.004 -6.962 0.418 1.00 0.31 O ATOM 557 CB SER A 45 7.244 -6.589 1.452 1.00 0.39 C ATOM 558 OG SER A 45 7.603 -7.733 2.209 1.00 0.49 O ATOM 0 H SER A 45 5.358 -5.222 -0.265 1.00 0.28 H new ATOM 0 HA SER A 45 6.937 -7.704 -0.350 1.00 0.33 H new ATOM 0 HB2 SER A 45 8.146 -6.072 1.124 1.00 0.39 H new ATOM 0 HB3 SER A 45 6.690 -5.894 2.083 1.00 0.39 H new ATOM 0 HG SER A 45 8.132 -7.458 2.987 1.00 0.49 H new ATOM 564 N LEU A 46 5.097 -8.711 1.297 1.00 0.45 N ATOM 565 CA LEU A 46 3.886 -9.360 1.765 1.00 0.48 C ATOM 566 C LEU A 46 3.799 -9.268 3.281 1.00 0.62 C ATOM 567 O LEU A 46 4.813 -9.314 3.985 1.00 0.88 O ATOM 568 CB LEU A 46 3.853 -10.828 1.317 1.00 0.66 C ATOM 569 CG LEU A 46 3.967 -11.056 -0.193 1.00 0.71 C ATOM 570 CD1 LEU A 46 4.007 -12.544 -0.501 1.00 0.95 C ATOM 571 CD2 LEU A 46 2.811 -10.392 -0.929 1.00 0.66 C ATOM 0 H LEU A 46 5.956 -9.223 1.498 1.00 0.45 H new ATOM 0 HA LEU A 46 3.027 -8.850 1.330 1.00 0.48 H new ATOM 0 HB2 LEU A 46 4.667 -11.359 1.810 1.00 0.66 H new ATOM 0 HB3 LEU A 46 2.923 -11.276 1.666 1.00 0.66 H new ATOM 0 HG LEU A 46 4.896 -10.603 -0.538 1.00 0.71 H new ATOM 0 HD11 LEU A 46 4.088 -12.691 -1.578 1.00 0.95 H new ATOM 0 HD12 LEU A 46 4.868 -12.995 -0.008 1.00 0.95 H new ATOM 0 HD13 LEU A 46 3.093 -13.015 -0.139 1.00 0.95 H new ATOM 0 HD21 LEU A 46 2.913 -10.567 -2.000 1.00 0.66 H new ATOM 0 HD22 LEU A 46 1.868 -10.813 -0.581 1.00 0.66 H new ATOM 0 HD23 LEU A 46 2.823 -9.320 -0.734 1.00 0.66 H new ATOM 583 N ASP A 47 2.570 -9.128 3.766 1.00 0.57 N ATOM 584 CA ASP A 47 2.285 -8.959 5.195 1.00 0.81 C ATOM 585 C ASP A 47 2.740 -10.168 6.002 1.00 0.98 C ATOM 586 O ASP A 47 2.991 -10.065 7.201 1.00 1.62 O ATOM 587 CB ASP A 47 0.781 -8.770 5.405 1.00 0.94 C ATOM 588 CG ASP A 47 0.017 -10.073 5.255 1.00 1.86 C ATOM 589 OD1 ASP A 47 0.095 -10.697 4.178 1.00 2.52 O ATOM 590 OD2 ASP A 47 -0.684 -10.475 6.209 1.00 2.20 O ATOM 0 H ASP A 47 1.736 -9.128 3.179 1.00 0.57 H new ATOM 0 HA ASP A 47 2.832 -8.081 5.538 1.00 0.81 H new ATOM 0 HB2 ASP A 47 0.603 -8.358 6.398 1.00 0.94 H new ATOM 0 HB3 ASP A 47 0.403 -8.043 4.686 1.00 0.94 H new ATOM 595 N GLY A 48 2.837 -11.310 5.337 1.00 1.00 N ATOM 596 CA GLY A 48 3.158 -12.544 6.013 1.00 1.17 C ATOM 597 C GLY A 48 2.240 -13.660 5.578 1.00 1.17 C ATOM 598 O GLY A 48 2.574 -14.837 5.697 1.00 1.42 O ATOM 0 H GLY A 48 2.697 -11.401 4.331 1.00 1.00 H new ATOM 0 HA2 GLY A 48 4.192 -12.818 5.804 1.00 1.17 H new ATOM 0 HA3 GLY A 48 3.078 -12.403 7.091 1.00 1.17 H new ATOM 602 N THR A 49 1.071 -13.292 5.069 1.00 0.98 N ATOM 603 CA THR A 49 0.125 -14.275 4.573 1.00 1.04 C ATOM 604 C THR A 49 -0.007 -14.168 3.059 1.00 0.95 C ATOM 605 O THR A 49 -0.326 -15.145 2.378 1.00 1.19 O ATOM 606 CB THR A 49 -1.257 -14.113 5.234 1.00 1.07 C ATOM 607 OG1 THR A 49 -1.714 -12.762 5.102 1.00 0.94 O ATOM 608 CG2 THR A 49 -1.199 -14.487 6.707 1.00 1.27 C ATOM 0 H THR A 49 0.759 -12.324 4.990 1.00 0.98 H new ATOM 0 HA THR A 49 0.509 -15.262 4.831 1.00 1.04 H new ATOM 0 HB THR A 49 -1.953 -14.782 4.729 1.00 1.07 H new ATOM 0 HG1 THR A 49 -1.227 -12.189 5.731 1.00 0.94 H new ATOM 0 HG21 THR A 49 -2.186 -14.365 7.153 1.00 1.27 H new ATOM 0 HG22 THR A 49 -0.882 -15.525 6.807 1.00 1.27 H new ATOM 0 HG23 THR A 49 -0.487 -13.840 7.219 1.00 1.27 H new ATOM 616 N GLY A 50 0.243 -12.975 2.541 1.00 0.79 N ATOM 617 CA GLY A 50 0.241 -12.775 1.107 1.00 0.74 C ATOM 618 C GLY A 50 -0.535 -11.542 0.684 1.00 0.63 C ATOM 619 O GLY A 50 -1.014 -11.461 -0.449 1.00 0.70 O ATOM 0 H GLY A 50 0.448 -12.140 3.090 1.00 0.79 H new ATOM 0 HA2 GLY A 50 1.269 -12.689 0.756 1.00 0.74 H new ATOM 0 HA3 GLY A 50 -0.189 -13.652 0.623 1.00 0.74 H new ATOM 623 N ASN A 51 -0.667 -10.588 1.594 1.00 0.55 N ATOM 624 CA ASN A 51 -1.290 -9.311 1.276 1.00 0.50 C ATOM 625 C ASN A 51 -0.239 -8.358 0.730 1.00 0.39 C ATOM 626 O ASN A 51 0.922 -8.403 1.149 1.00 0.34 O ATOM 627 CB ASN A 51 -1.958 -8.707 2.516 1.00 0.59 C ATOM 628 CG ASN A 51 -3.184 -9.480 2.961 1.00 0.89 C ATOM 629 OD1 ASN A 51 -2.996 -10.410 3.884 1.00 1.50 O flip ATOM 630 ND2 ASN A 51 -4.295 -9.238 2.489 1.00 1.34 N flip ATOM 0 H ASN A 51 -0.351 -10.674 2.560 1.00 0.55 H new ATOM 0 HA ASN A 51 -2.061 -9.473 0.522 1.00 0.50 H new ATOM 0 HB2 ASN A 51 -1.237 -8.677 3.333 1.00 0.59 H new ATOM 0 HB3 ASN A 51 -2.242 -7.676 2.304 1.00 0.59 H new ATOM 0 HD21 ASN A 51 -4.401 -8.513 1.779 1.00 1.34 H new ATOM 0 HD22 ASN A 51 -5.110 -9.762 2.808 1.00 1.34 H new ATOM 637 N VAL A 52 -0.638 -7.505 -0.202 1.00 0.39 N ATOM 638 CA VAL A 52 0.293 -6.595 -0.847 1.00 0.34 C ATOM 639 C VAL A 52 0.569 -5.402 0.057 1.00 0.30 C ATOM 640 O VAL A 52 -0.307 -4.573 0.295 1.00 0.33 O ATOM 641 CB VAL A 52 -0.242 -6.097 -2.208 1.00 0.41 C ATOM 642 CG1 VAL A 52 0.781 -5.208 -2.902 1.00 0.39 C ATOM 643 CG2 VAL A 52 -0.633 -7.271 -3.097 1.00 0.50 C ATOM 0 H VAL A 52 -1.601 -7.425 -0.528 1.00 0.39 H new ATOM 0 HA VAL A 52 1.217 -7.145 -1.027 1.00 0.34 H new ATOM 0 HB VAL A 52 -1.135 -5.500 -2.022 1.00 0.41 H new ATOM 0 HG11 VAL A 52 0.381 -4.870 -3.858 1.00 0.39 H new ATOM 0 HG12 VAL A 52 0.998 -4.344 -2.274 1.00 0.39 H new ATOM 0 HG13 VAL A 52 1.698 -5.772 -3.072 1.00 0.39 H new ATOM 0 HG21 VAL A 52 -1.007 -6.897 -4.050 1.00 0.50 H new ATOM 0 HG22 VAL A 52 0.239 -7.901 -3.272 1.00 0.50 H new ATOM 0 HG23 VAL A 52 -1.411 -7.856 -2.606 1.00 0.50 H new ATOM 653 N THR A 53 1.786 -5.329 0.563 1.00 0.25 N ATOM 654 CA THR A 53 2.172 -4.266 1.470 1.00 0.23 C ATOM 655 C THR A 53 3.397 -3.540 0.946 1.00 0.21 C ATOM 656 O THR A 53 4.044 -3.991 -0.002 1.00 0.23 O ATOM 657 CB THR A 53 2.463 -4.816 2.887 1.00 0.23 C ATOM 658 OG1 THR A 53 3.484 -5.819 2.827 1.00 1.05 O ATOM 659 CG2 THR A 53 1.212 -5.416 3.513 1.00 1.02 C ATOM 0 H THR A 53 2.528 -5.998 0.359 1.00 0.25 H new ATOM 0 HA THR A 53 1.338 -3.568 1.533 1.00 0.23 H new ATOM 0 HB THR A 53 2.798 -3.982 3.503 1.00 0.23 H new ATOM 0 HG1 THR A 53 3.535 -6.180 1.917 1.00 1.05 H new ATOM 0 HG21 THR A 53 1.448 -5.794 4.508 1.00 1.02 H new ATOM 0 HG22 THR A 53 0.440 -4.650 3.590 1.00 1.02 H new ATOM 0 HG23 THR A 53 0.850 -6.234 2.891 1.00 1.02 H new ATOM 667 N CYS A 54 3.712 -2.419 1.562 1.00 0.24 N ATOM 668 CA CYS A 54 4.836 -1.614 1.142 1.00 0.21 C ATOM 669 C CYS A 54 5.809 -1.453 2.297 1.00 0.24 C ATOM 670 O CYS A 54 5.410 -1.121 3.414 1.00 0.29 O ATOM 671 CB CYS A 54 4.348 -0.248 0.658 1.00 0.22 C ATOM 672 SG CYS A 54 5.630 0.760 -0.146 1.00 0.19 S ATOM 0 H CYS A 54 3.200 -2.044 2.361 1.00 0.24 H new ATOM 0 HA CYS A 54 5.348 -2.110 0.318 1.00 0.21 H new ATOM 0 HB2 CYS A 54 3.526 -0.396 -0.042 1.00 0.22 H new ATOM 0 HB3 CYS A 54 3.948 0.304 1.508 1.00 0.22 H new ATOM 677 N ILE A 55 7.082 -1.695 2.028 1.00 0.24 N ATOM 678 CA ILE A 55 8.106 -1.624 3.054 1.00 0.30 C ATOM 679 C ILE A 55 9.283 -0.801 2.561 1.00 0.28 C ATOM 680 O ILE A 55 9.393 -0.510 1.368 1.00 0.28 O ATOM 681 CB ILE A 55 8.605 -3.023 3.491 1.00 0.37 C ATOM 682 CG1 ILE A 55 9.172 -3.803 2.303 1.00 0.37 C ATOM 683 CG2 ILE A 55 7.482 -3.810 4.152 1.00 0.43 C ATOM 684 CD1 ILE A 55 9.983 -5.014 2.712 1.00 0.47 C ATOM 0 H ILE A 55 7.431 -1.943 1.102 1.00 0.24 H new ATOM 0 HA ILE A 55 7.652 -1.148 3.923 1.00 0.30 H new ATOM 0 HB ILE A 55 9.406 -2.880 4.216 1.00 0.37 H new ATOM 0 HG12 ILE A 55 8.350 -4.124 1.663 1.00 0.37 H new ATOM 0 HG13 ILE A 55 9.799 -3.139 1.708 1.00 0.37 H new ATOM 0 HG21 ILE A 55 7.852 -4.790 4.452 1.00 0.43 H new ATOM 0 HG22 ILE A 55 7.128 -3.271 5.031 1.00 0.43 H new ATOM 0 HG23 ILE A 55 6.660 -3.933 3.447 1.00 0.43 H new ATOM 0 HD11 ILE A 55 10.355 -5.521 1.821 1.00 0.47 H new ATOM 0 HD12 ILE A 55 10.825 -4.697 3.327 1.00 0.47 H new ATOM 0 HD13 ILE A 55 9.354 -5.698 3.282 1.00 0.47 H new ATOM 696 N VAL A 56 10.166 -0.434 3.477 1.00 0.37 N ATOM 697 CA VAL A 56 11.284 0.431 3.153 1.00 0.41 C ATOM 698 C VAL A 56 12.385 -0.336 2.423 1.00 0.44 C ATOM 699 O VAL A 56 12.703 -1.480 2.757 1.00 0.58 O ATOM 700 CB VAL A 56 11.861 1.111 4.420 1.00 0.57 C ATOM 701 CG1 VAL A 56 12.480 0.094 5.372 1.00 0.74 C ATOM 702 CG2 VAL A 56 12.872 2.183 4.041 1.00 0.57 C ATOM 0 H VAL A 56 10.127 -0.725 4.454 1.00 0.37 H new ATOM 0 HA VAL A 56 10.904 1.208 2.490 1.00 0.41 H new ATOM 0 HB VAL A 56 11.033 1.587 4.945 1.00 0.57 H new ATOM 0 HG11 VAL A 56 12.874 0.609 6.248 1.00 0.74 H new ATOM 0 HG12 VAL A 56 11.720 -0.623 5.683 1.00 0.74 H new ATOM 0 HG13 VAL A 56 13.290 -0.432 4.866 1.00 0.74 H new ATOM 0 HG21 VAL A 56 13.265 2.648 4.945 1.00 0.57 H new ATOM 0 HG22 VAL A 56 13.690 1.730 3.481 1.00 0.57 H new ATOM 0 HG23 VAL A 56 12.386 2.940 3.425 1.00 0.57 H new ATOM 712 N ARG A 57 12.931 0.289 1.396 1.00 0.41 N ATOM 713 CA ARG A 57 14.084 -0.234 0.687 1.00 0.52 C ATOM 714 C ARG A 57 15.322 0.519 1.170 1.00 0.70 C ATOM 715 O ARG A 57 15.512 1.689 0.838 1.00 1.66 O ATOM 716 CB ARG A 57 13.874 -0.056 -0.824 1.00 0.77 C ATOM 717 CG ARG A 57 15.055 -0.463 -1.692 1.00 1.01 C ATOM 718 CD ARG A 57 15.277 -1.967 -1.718 1.00 2.08 C ATOM 719 NE ARG A 57 16.445 -2.322 -2.526 1.00 2.80 N ATOM 720 CZ ARG A 57 16.696 -3.544 -2.996 1.00 3.80 C ATOM 721 NH1 ARG A 57 15.813 -4.523 -2.835 1.00 4.23 N ATOM 722 NH2 ARG A 57 17.820 -3.776 -3.664 1.00 4.70 N ATOM 0 H ARG A 57 12.586 1.176 1.029 1.00 0.41 H new ATOM 0 HA ARG A 57 14.217 -1.298 0.883 1.00 0.52 H new ATOM 0 HB2 ARG A 57 13.004 -0.639 -1.125 1.00 0.77 H new ATOM 0 HB3 ARG A 57 13.641 0.990 -1.022 1.00 0.77 H new ATOM 0 HG2 ARG A 57 14.892 -0.107 -2.709 1.00 1.01 H new ATOM 0 HG3 ARG A 57 15.957 0.026 -1.323 1.00 1.01 H new ATOM 0 HD2 ARG A 57 15.412 -2.334 -0.700 1.00 2.08 H new ATOM 0 HD3 ARG A 57 14.392 -2.460 -2.120 1.00 2.08 H new ATOM 0 HE ARG A 57 17.113 -1.583 -2.745 1.00 2.80 H new ATOM 0 HH11 ARG A 57 14.935 -4.343 -2.349 1.00 4.23 H new ATOM 0 HH12 ARG A 57 16.013 -5.455 -3.198 1.00 4.23 H new ATOM 0 HH21 ARG A 57 18.488 -3.020 -3.816 1.00 4.70 H new ATOM 0 HH22 ARG A 57 18.015 -4.710 -4.025 1.00 4.70 H new ATOM 736 N GLN A 58 16.152 -0.154 1.969 1.00 0.89 N ATOM 737 CA GLN A 58 17.283 0.495 2.645 1.00 1.06 C ATOM 738 C GLN A 58 18.370 0.931 1.663 1.00 1.84 C ATOM 739 O GLN A 58 19.355 1.557 2.046 1.00 2.61 O ATOM 740 CB GLN A 58 17.881 -0.421 3.723 1.00 1.42 C ATOM 741 CG GLN A 58 18.671 -1.618 3.199 1.00 1.86 C ATOM 742 CD GLN A 58 17.817 -2.652 2.489 1.00 2.44 C ATOM 743 OE1 GLN A 58 17.235 -3.531 3.123 1.00 3.32 O ATOM 744 NE2 GLN A 58 17.767 -2.582 1.168 1.00 2.56 N ATOM 0 H GLN A 58 16.064 -1.151 2.166 1.00 0.89 H new ATOM 0 HA GLN A 58 16.889 1.392 3.123 1.00 1.06 H new ATOM 0 HB2 GLN A 58 18.535 0.174 4.360 1.00 1.42 H new ATOM 0 HB3 GLN A 58 17.071 -0.789 4.353 1.00 1.42 H new ATOM 0 HG2 GLN A 58 19.440 -1.262 2.513 1.00 1.86 H new ATOM 0 HG3 GLN A 58 19.185 -2.096 4.033 1.00 1.86 H new ATOM 0 HE21 GLN A 58 18.263 -1.838 0.678 1.00 2.56 H new ATOM 0 HE22 GLN A 58 17.232 -3.272 0.641 1.00 2.56 H new