USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 335 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 33 THR OG1 : rot 118:sc= 1.22 USER MOD Set 1.2: A 35 THR OG1 : rot 95:sc= 1.6 USER MOD Set 1.3: A 37 HIS : no HE2:sc= -3.81! C(o=-0.98!,f=-1.1!) USER MOD Set 2.1: A 17 SER OG : rot -126:sc= 0.134 USER MOD Set 2.2: A 31 HIS : no HE2:sc= -0.133 X(o=0.00032,f=0.19) USER MOD Set 3.1: A 6 SER OG : rot 180:sc= -0.174 USER MOD Set 3.2: A 26 LYS NZ :NH3+ 128:sc= -0.0472 (180deg=-0.61) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 8:sc= 0.363 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 160:sc= -0.072 (180deg=-0.493) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0.42 K(o=0.42,f=-2.4!) USER MOD Single : A 34 ASN : amide:sc= -0.397 X(o=-0.4,f=-0.4) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.0111 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -10.2! C(o=-10!,f=-17!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= -0.146 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.220 1.463 -13.301 1.00 0.00 N ATOM 2 CA GLY A 1 0.759 0.241 -13.934 1.00 0.00 C ATOM 3 C GLY A 1 -0.536 -0.269 -13.332 1.00 0.00 C ATOM 4 O GLY A 1 -0.524 -1.156 -12.478 1.00 0.00 O ATOM 0 H1 GLY A 1 2.107 1.772 -13.747 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.500 2.205 -13.413 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.383 1.289 -12.289 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.616 0.419 -15.000 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.527 -0.526 -13.839 1.00 0.00 H new ATOM 8 N SER A 2 -1.655 0.292 -13.776 1.00 0.00 N ATOM 9 CA SER A 2 -2.964 -0.108 -13.271 1.00 0.00 C ATOM 10 C SER A 2 -4.004 -0.094 -14.387 1.00 0.00 C ATOM 11 O SER A 2 -4.331 0.959 -14.934 1.00 0.00 O ATOM 12 CB SER A 2 -3.403 0.821 -12.138 1.00 0.00 C ATOM 13 OG SER A 2 -4.577 0.339 -11.510 1.00 0.00 O ATOM 0 H SER A 2 -1.682 1.025 -14.485 1.00 0.00 H new ATOM 0 HA SER A 2 -2.882 -1.125 -12.886 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.603 0.907 -11.403 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.582 1.821 -12.532 1.00 0.00 H new ATOM 0 HG SER A 2 -4.836 0.949 -10.788 1.00 0.00 H new ATOM 19 N SER A 3 -4.520 -1.273 -14.722 1.00 0.00 N ATOM 20 CA SER A 3 -5.520 -1.398 -15.776 1.00 0.00 C ATOM 21 C SER A 3 -6.854 -0.809 -15.330 1.00 0.00 C ATOM 22 O SER A 3 -7.421 0.051 -16.003 1.00 0.00 O ATOM 23 CB SER A 3 -5.701 -2.867 -16.163 1.00 0.00 C ATOM 24 OG SER A 3 -6.430 -2.989 -17.372 1.00 0.00 O ATOM 0 H SER A 3 -4.262 -2.155 -14.279 1.00 0.00 H new ATOM 0 HA SER A 3 -5.170 -0.841 -16.645 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.725 -3.340 -16.274 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.223 -3.395 -15.365 1.00 0.00 H new ATOM 0 HG SER A 3 -6.531 -3.937 -17.599 1.00 0.00 H new ATOM 30 N GLY A 4 -7.352 -1.279 -14.190 1.00 0.00 N ATOM 31 CA GLY A 4 -8.616 -0.789 -13.674 1.00 0.00 C ATOM 32 C GLY A 4 -8.983 -1.419 -12.345 1.00 0.00 C ATOM 33 O GLY A 4 -10.077 -1.962 -12.189 1.00 0.00 O ATOM 0 H GLY A 4 -6.902 -1.991 -13.615 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.562 0.293 -13.557 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.404 -0.992 -14.399 1.00 0.00 H new ATOM 37 N SER A 5 -8.066 -1.349 -11.385 1.00 0.00 N ATOM 38 CA SER A 5 -8.297 -1.922 -10.064 1.00 0.00 C ATOM 39 C SER A 5 -7.498 -1.175 -9.000 1.00 0.00 C ATOM 40 O SER A 5 -6.273 -1.088 -9.076 1.00 0.00 O ATOM 41 CB SER A 5 -7.919 -3.404 -10.055 1.00 0.00 C ATOM 42 OG SER A 5 -8.860 -4.175 -10.782 1.00 0.00 O ATOM 0 H SER A 5 -7.156 -0.901 -11.497 1.00 0.00 H new ATOM 0 HA SER A 5 -9.358 -1.823 -9.833 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.927 -3.532 -10.488 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.867 -3.763 -9.027 1.00 0.00 H new ATOM 0 HG SER A 5 -9.482 -3.578 -11.248 1.00 0.00 H new ATOM 48 N SER A 6 -8.202 -0.637 -8.010 1.00 0.00 N ATOM 49 CA SER A 6 -7.560 0.106 -6.932 1.00 0.00 C ATOM 50 C SER A 6 -6.345 -0.648 -6.401 1.00 0.00 C ATOM 51 O SER A 6 -5.253 -0.092 -6.295 1.00 0.00 O ATOM 52 CB SER A 6 -8.554 0.359 -5.797 1.00 0.00 C ATOM 53 OG SER A 6 -9.017 -0.860 -5.242 1.00 0.00 O ATOM 0 H SER A 6 -9.217 -0.702 -7.932 1.00 0.00 H new ATOM 0 HA SER A 6 -7.225 1.063 -7.332 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.079 0.958 -5.020 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.400 0.936 -6.172 1.00 0.00 H new ATOM 0 HG SER A 6 -9.649 -0.670 -4.518 1.00 0.00 H new ATOM 59 N GLY A 7 -6.545 -1.920 -6.066 1.00 0.00 N ATOM 60 CA GLY A 7 -5.458 -2.730 -5.549 1.00 0.00 C ATOM 61 C GLY A 7 -5.801 -4.206 -5.515 1.00 0.00 C ATOM 62 O GLY A 7 -6.953 -4.576 -5.289 1.00 0.00 O ATOM 0 H GLY A 7 -7.440 -2.403 -6.144 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.572 -2.580 -6.166 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.206 -2.395 -4.543 1.00 0.00 H new ATOM 66 N GLU A 8 -4.800 -5.051 -5.742 1.00 0.00 N ATOM 67 CA GLU A 8 -5.003 -6.494 -5.738 1.00 0.00 C ATOM 68 C GLU A 8 -4.902 -7.055 -4.321 1.00 0.00 C ATOM 69 O GLU A 8 -4.617 -8.237 -4.129 1.00 0.00 O ATOM 70 CB GLU A 8 -3.978 -7.179 -6.643 1.00 0.00 C ATOM 71 CG GLU A 8 -3.786 -6.483 -7.980 1.00 0.00 C ATOM 72 CD GLU A 8 -3.385 -7.441 -9.084 1.00 0.00 C ATOM 73 OE1 GLU A 8 -3.808 -8.615 -9.034 1.00 0.00 O ATOM 74 OE2 GLU A 8 -2.650 -7.016 -10.000 1.00 0.00 O ATOM 0 H GLU A 8 -3.841 -4.760 -5.931 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.004 -6.694 -6.119 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.020 -7.223 -6.125 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.292 -8.208 -6.820 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.711 -5.980 -8.259 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.022 -5.712 -7.878 1.00 0.00 H new ATOM 81 N ASP A 9 -5.136 -6.198 -3.334 1.00 0.00 N ATOM 82 CA ASP A 9 -5.072 -6.605 -1.936 1.00 0.00 C ATOM 83 C ASP A 9 -3.945 -7.609 -1.714 1.00 0.00 C ATOM 84 O ASP A 9 -4.086 -8.555 -0.937 1.00 0.00 O ATOM 85 CB ASP A 9 -6.406 -7.212 -1.498 1.00 0.00 C ATOM 86 CG ASP A 9 -6.611 -7.137 0.003 1.00 0.00 C ATOM 87 OD1 ASP A 9 -6.248 -6.103 0.600 1.00 0.00 O ATOM 88 OD2 ASP A 9 -7.133 -8.114 0.579 1.00 0.00 O ATOM 0 H ASP A 9 -5.372 -5.216 -3.477 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.870 -5.719 -1.334 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.221 -6.691 -2.000 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.450 -8.254 -1.816 1.00 0.00 H new ATOM 93 N LEU A 10 -2.828 -7.397 -2.401 1.00 0.00 N ATOM 94 CA LEU A 10 -1.675 -8.284 -2.279 1.00 0.00 C ATOM 95 C LEU A 10 -1.304 -8.497 -0.815 1.00 0.00 C ATOM 96 O LEU A 10 -1.611 -7.682 0.054 1.00 0.00 O ATOM 97 CB LEU A 10 -0.481 -7.707 -3.041 1.00 0.00 C ATOM 98 CG LEU A 10 -0.500 -7.892 -4.559 1.00 0.00 C ATOM 99 CD1 LEU A 10 0.840 -7.498 -5.161 1.00 0.00 C ATOM 100 CD2 LEU A 10 -0.845 -9.330 -4.916 1.00 0.00 C ATOM 0 H LEU A 10 -2.696 -6.620 -3.048 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.942 -9.249 -2.710 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.420 -6.640 -2.826 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.429 -8.164 -2.651 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.268 -7.241 -4.976 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.808 -7.636 -6.242 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.047 -6.452 -4.935 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.627 -8.123 -4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.854 -9.444 -6.000 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.100 -10.000 -4.487 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.829 -9.578 -4.517 1.00 0.00 H new ATOM 112 N PRO A 11 -0.627 -9.620 -0.535 1.00 0.00 N ATOM 113 CA PRO A 11 -0.197 -9.967 0.823 1.00 0.00 C ATOM 114 C PRO A 11 0.914 -9.053 1.331 1.00 0.00 C ATOM 115 O PRO A 11 2.094 -9.398 1.265 1.00 0.00 O ATOM 116 CB PRO A 11 0.317 -11.402 0.677 1.00 0.00 C ATOM 117 CG PRO A 11 0.720 -11.516 -0.752 1.00 0.00 C ATOM 118 CD PRO A 11 -0.227 -10.638 -1.521 1.00 0.00 C ATOM 0 HA PRO A 11 -1.006 -9.861 1.546 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.160 -11.590 1.342 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.457 -12.127 0.929 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.752 -11.195 -0.893 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.659 -12.549 -1.093 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.256 -10.189 -2.388 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.086 -11.199 -1.890 1.00 0.00 H new ATOM 126 N LEU A 12 0.529 -7.886 1.837 1.00 0.00 N ATOM 127 CA LEU A 12 1.492 -6.922 2.355 1.00 0.00 C ATOM 128 C LEU A 12 2.506 -7.603 3.268 1.00 0.00 C ATOM 129 O LEU A 12 2.189 -8.543 3.998 1.00 0.00 O ATOM 130 CB LEU A 12 0.769 -5.810 3.118 1.00 0.00 C ATOM 131 CG LEU A 12 -0.005 -4.804 2.265 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.890 -3.932 3.140 1.00 0.00 C ATOM 133 CD2 LEU A 12 0.953 -3.948 1.450 1.00 0.00 C ATOM 0 H LEU A 12 -0.444 -7.585 1.899 1.00 0.00 H new ATOM 0 HA LEU A 12 2.025 -6.488 1.510 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.074 -6.271 3.820 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.505 -5.265 3.709 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.643 -5.356 1.575 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.433 -3.222 2.516 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.600 -4.559 3.678 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.272 -3.388 3.855 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.385 -3.238 0.849 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.617 -3.405 2.122 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.544 -4.587 0.794 1.00 0.00 H new ATOM 145 N PRO A 13 3.757 -7.119 3.229 1.00 0.00 N ATOM 146 CA PRO A 13 4.843 -7.665 4.048 1.00 0.00 C ATOM 147 C PRO A 13 4.663 -7.354 5.531 1.00 0.00 C ATOM 148 O PRO A 13 3.819 -6.550 5.922 1.00 0.00 O ATOM 149 CB PRO A 13 6.087 -6.962 3.501 1.00 0.00 C ATOM 150 CG PRO A 13 5.579 -5.691 2.914 1.00 0.00 C ATOM 151 CD PRO A 13 4.207 -6.001 2.383 1.00 0.00 C ATOM 0 HA PRO A 13 4.891 -8.752 3.990 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.813 -6.770 4.291 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.588 -7.572 2.750 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.538 -4.903 3.666 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.235 -5.339 2.118 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.541 -5.142 2.465 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.238 -6.281 1.330 1.00 0.00 H new ATOM 159 N PRO A 14 5.477 -8.005 6.375 1.00 0.00 N ATOM 160 CA PRO A 14 5.428 -7.813 7.827 1.00 0.00 C ATOM 161 C PRO A 14 5.933 -6.437 8.248 1.00 0.00 C ATOM 162 O PRO A 14 7.127 -6.154 8.174 1.00 0.00 O ATOM 163 CB PRO A 14 6.355 -8.908 8.362 1.00 0.00 C ATOM 164 CG PRO A 14 7.296 -9.188 7.241 1.00 0.00 C ATOM 165 CD PRO A 14 6.508 -8.978 5.977 1.00 0.00 C ATOM 0 HA PRO A 14 4.409 -7.872 8.211 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.888 -8.575 9.253 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.794 -9.800 8.641 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.158 -8.522 7.279 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.678 -10.207 7.298 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.134 -8.593 5.172 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.066 -9.908 5.620 1.00 0.00 H new ATOM 173 N GLY A 15 5.013 -5.583 8.689 1.00 0.00 N ATOM 174 CA GLY A 15 5.385 -4.247 9.114 1.00 0.00 C ATOM 175 C GLY A 15 4.606 -3.169 8.386 1.00 0.00 C ATOM 176 O GLY A 15 4.572 -2.018 8.821 1.00 0.00 O ATOM 0 H GLY A 15 4.017 -5.793 8.759 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.217 -4.150 10.187 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.451 -4.098 8.943 1.00 0.00 H new ATOM 180 N TRP A 16 3.981 -3.542 7.275 1.00 0.00 N ATOM 181 CA TRP A 16 3.202 -2.597 6.484 1.00 0.00 C ATOM 182 C TRP A 16 1.733 -2.624 6.894 1.00 0.00 C ATOM 183 O TRP A 16 1.243 -3.627 7.415 1.00 0.00 O ATOM 184 CB TRP A 16 3.333 -2.918 4.994 1.00 0.00 C ATOM 185 CG TRP A 16 4.638 -2.475 4.404 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.886 -2.888 4.772 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.821 -1.530 3.344 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.835 -2.258 4.004 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.208 -1.420 3.120 1.00 0.00 C ATOM 190 CE3 TRP A 16 3.951 -0.769 2.560 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.740 -0.579 2.146 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.480 0.067 1.595 1.00 0.00 C ATOM 193 CH2 TRP A 16 5.864 0.156 1.394 1.00 0.00 C ATOM 0 H TRP A 16 3.999 -4.491 6.902 1.00 0.00 H new ATOM 0 HA TRP A 16 3.594 -1.597 6.670 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.224 -3.993 4.850 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.517 -2.439 4.453 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.096 -3.605 5.552 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.843 -2.392 4.080 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.883 -0.833 2.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.806 -0.509 1.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.816 0.662 0.986 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.247 0.817 0.631 1.00 0.00 H new ATOM 204 N SER A 17 1.035 -1.518 6.658 1.00 0.00 N ATOM 205 CA SER A 17 -0.376 -1.415 7.007 1.00 0.00 C ATOM 206 C SER A 17 -1.096 -0.442 6.078 1.00 0.00 C ATOM 207 O SER A 17 -0.708 0.720 5.956 1.00 0.00 O ATOM 208 CB SER A 17 -0.533 -0.962 8.459 1.00 0.00 C ATOM 209 OG SER A 17 -0.118 0.383 8.621 1.00 0.00 O ATOM 0 H SER A 17 1.425 -0.680 6.226 1.00 0.00 H new ATOM 0 HA SER A 17 -0.826 -2.401 6.891 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.574 -1.064 8.764 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.055 -1.608 9.111 1.00 0.00 H new ATOM 0 HG SER A 17 0.554 0.435 9.332 1.00 0.00 H new ATOM 215 N VAL A 18 -2.147 -0.927 5.424 1.00 0.00 N ATOM 216 CA VAL A 18 -2.924 -0.100 4.507 1.00 0.00 C ATOM 217 C VAL A 18 -4.093 0.567 5.223 1.00 0.00 C ATOM 218 O VAL A 18 -4.674 -0.002 6.147 1.00 0.00 O ATOM 219 CB VAL A 18 -3.464 -0.929 3.326 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.591 -1.843 3.786 1.00 0.00 C ATOM 221 CG2 VAL A 18 -3.932 -0.015 2.204 1.00 0.00 C ATOM 0 H VAL A 18 -2.480 -1.887 5.512 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.251 0.668 4.125 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.656 -1.553 2.943 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.960 -2.421 2.938 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.219 -2.522 4.553 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.403 -1.242 4.196 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.310 -0.617 1.378 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.725 0.636 2.572 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.096 0.593 1.857 1.00 0.00 H new ATOM 231 N ASP A 19 -4.432 1.776 4.790 1.00 0.00 N ATOM 232 CA ASP A 19 -5.533 2.522 5.388 1.00 0.00 C ATOM 233 C ASP A 19 -6.153 3.482 4.376 1.00 0.00 C ATOM 234 O ASP A 19 -5.452 4.060 3.546 1.00 0.00 O ATOM 235 CB ASP A 19 -5.046 3.297 6.613 1.00 0.00 C ATOM 236 CG ASP A 19 -5.121 2.475 7.885 1.00 0.00 C ATOM 237 OD1 ASP A 19 -6.246 2.205 8.352 1.00 0.00 O ATOM 238 OD2 ASP A 19 -4.052 2.102 8.414 1.00 0.00 O ATOM 0 H ASP A 19 -3.960 2.261 4.027 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.296 1.808 5.699 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.017 3.618 6.451 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.646 4.199 6.731 1.00 0.00 H new ATOM 243 N TRP A 20 -7.468 3.644 4.453 1.00 0.00 N ATOM 244 CA TRP A 20 -8.182 4.533 3.542 1.00 0.00 C ATOM 245 C TRP A 20 -8.424 5.894 4.188 1.00 0.00 C ATOM 246 O TRP A 20 -8.906 5.979 5.318 1.00 0.00 O ATOM 247 CB TRP A 20 -9.515 3.908 3.128 1.00 0.00 C ATOM 248 CG TRP A 20 -9.358 2.692 2.266 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.359 2.648 0.901 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.179 1.343 2.712 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.191 1.354 0.473 1.00 0.00 N ATOM 252 CE2 TRP A 20 -9.078 0.535 1.564 1.00 0.00 C ATOM 253 CE3 TRP A 20 -9.092 0.741 3.971 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -8.895 -0.844 1.638 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -8.912 -0.628 4.043 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.814 -1.408 2.883 1.00 0.00 C ATOM 0 H TRP A 20 -8.062 3.173 5.135 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.565 4.677 2.655 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -10.076 3.640 4.023 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.106 4.651 2.592 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.475 3.505 0.254 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.156 1.052 -0.501 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.164 1.334 4.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.820 -1.447 0.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.846 -1.104 5.010 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.672 -2.475 2.973 1.00 0.00 H new ATOM 267 N THR A 21 -8.085 6.955 3.464 1.00 0.00 N ATOM 268 CA THR A 21 -8.264 8.312 3.967 1.00 0.00 C ATOM 269 C THR A 21 -9.698 8.788 3.765 1.00 0.00 C ATOM 270 O THR A 21 -10.480 8.150 3.062 1.00 0.00 O ATOM 271 CB THR A 21 -7.304 9.299 3.276 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.616 9.388 1.881 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.859 8.860 3.451 1.00 0.00 C ATOM 0 H THR A 21 -7.685 6.902 2.527 1.00 0.00 H new ATOM 0 HA THR A 21 -8.040 8.286 5.033 1.00 0.00 H new ATOM 0 HB THR A 21 -7.428 10.278 3.739 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.003 10.018 1.448 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.200 9.572 2.955 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.617 8.820 4.513 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.723 7.872 3.011 1.00 0.00 H new ATOM 281 N MET A 22 -10.036 9.915 4.385 1.00 0.00 N ATOM 282 CA MET A 22 -11.376 10.478 4.269 1.00 0.00 C ATOM 283 C MET A 22 -11.824 10.521 2.812 1.00 0.00 C ATOM 284 O MET A 22 -12.881 9.996 2.462 1.00 0.00 O ATOM 285 CB MET A 22 -11.414 11.885 4.869 1.00 0.00 C ATOM 286 CG MET A 22 -11.427 11.898 6.389 1.00 0.00 C ATOM 287 SD MET A 22 -11.711 13.543 7.068 1.00 0.00 S ATOM 288 CE MET A 22 -13.428 13.800 6.626 1.00 0.00 C ATOM 0 H MET A 22 -9.401 10.455 4.972 1.00 0.00 H new ATOM 0 HA MET A 22 -12.062 9.836 4.822 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.548 12.445 4.517 1.00 0.00 H new ATOM 0 HB3 MET A 22 -12.300 12.404 4.502 1.00 0.00 H new ATOM 0 HG2 MET A 22 -12.204 11.222 6.747 1.00 0.00 H new ATOM 0 HG3 MET A 22 -10.476 11.516 6.760 1.00 0.00 H new ATOM 0 HE1 MET A 22 -13.853 14.580 7.258 1.00 0.00 H new ATOM 0 HE2 MET A 22 -13.493 14.103 5.581 1.00 0.00 H new ATOM 0 HE3 MET A 22 -13.983 12.873 6.770 1.00 0.00 H new ATOM 298 N ARG A 23 -11.014 11.150 1.967 1.00 0.00 N ATOM 299 CA ARG A 23 -11.329 11.263 0.548 1.00 0.00 C ATOM 300 C ARG A 23 -11.735 9.909 -0.028 1.00 0.00 C ATOM 301 O ARG A 23 -12.674 9.814 -0.817 1.00 0.00 O ATOM 302 CB ARG A 23 -10.129 11.817 -0.221 1.00 0.00 C ATOM 303 CG ARG A 23 -10.116 13.334 -0.320 1.00 0.00 C ATOM 304 CD ARG A 23 -11.202 13.839 -1.258 1.00 0.00 C ATOM 305 NE ARG A 23 -11.567 15.224 -0.976 1.00 0.00 N ATOM 306 CZ ARG A 23 -12.743 15.754 -1.293 1.00 0.00 C ATOM 307 NH1 ARG A 23 -13.664 15.017 -1.899 1.00 0.00 N ATOM 308 NH2 ARG A 23 -13.002 17.023 -1.003 1.00 0.00 N ATOM 0 H ARG A 23 -10.135 11.589 2.240 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.168 11.951 0.442 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.212 11.485 0.266 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.127 11.396 -1.226 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.259 13.766 0.671 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.142 13.668 -0.676 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.857 13.758 -2.289 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.084 13.206 -1.166 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.881 15.818 -0.510 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.470 14.041 -2.123 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.566 15.426 -2.141 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.297 17.593 -0.536 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.906 17.428 -1.247 1.00 0.00 H new ATOM 322 N GLY A 24 -11.018 8.862 0.372 1.00 0.00 N ATOM 323 CA GLY A 24 -11.318 7.528 -0.115 1.00 0.00 C ATOM 324 C GLY A 24 -10.156 6.911 -0.865 1.00 0.00 C ATOM 325 O GLY A 24 -10.352 6.083 -1.756 1.00 0.00 O ATOM 0 H GLY A 24 -10.235 8.914 1.024 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.584 6.888 0.727 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.188 7.571 -0.770 1.00 0.00 H new ATOM 329 N ARG A 25 -8.941 7.314 -0.507 1.00 0.00 N ATOM 330 CA ARG A 25 -7.742 6.796 -1.156 1.00 0.00 C ATOM 331 C ARG A 25 -7.060 5.748 -0.281 1.00 0.00 C ATOM 332 O ARG A 25 -6.979 5.900 0.938 1.00 0.00 O ATOM 333 CB ARG A 25 -6.768 7.935 -1.460 1.00 0.00 C ATOM 334 CG ARG A 25 -7.106 8.705 -2.726 1.00 0.00 C ATOM 335 CD ARG A 25 -6.387 10.044 -2.773 1.00 0.00 C ATOM 336 NE ARG A 25 -6.529 10.695 -4.073 1.00 0.00 N ATOM 337 CZ ARG A 25 -5.671 11.595 -4.541 1.00 0.00 C ATOM 338 NH1 ARG A 25 -4.615 11.946 -3.821 1.00 0.00 N ATOM 339 NH2 ARG A 25 -5.868 12.144 -5.733 1.00 0.00 N ATOM 0 H ARG A 25 -8.761 7.997 0.229 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.041 6.324 -2.092 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.756 8.626 -0.617 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.762 7.526 -1.551 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.830 8.112 -3.598 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.183 8.867 -2.778 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.784 10.696 -1.995 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.329 9.896 -2.555 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.330 10.445 -4.653 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.459 11.525 -2.905 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.958 12.637 -4.183 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.679 11.875 -6.291 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.209 12.835 -6.092 1.00 0.00 H new ATOM 353 N LYS A 26 -6.569 4.687 -0.911 1.00 0.00 N ATOM 354 CA LYS A 26 -5.893 3.614 -0.192 1.00 0.00 C ATOM 355 C LYS A 26 -4.380 3.811 -0.217 1.00 0.00 C ATOM 356 O LYS A 26 -3.758 3.770 -1.278 1.00 0.00 O ATOM 357 CB LYS A 26 -6.252 2.257 -0.802 1.00 0.00 C ATOM 358 CG LYS A 26 -5.674 1.076 -0.042 1.00 0.00 C ATOM 359 CD LYS A 26 -5.398 -0.099 -0.963 1.00 0.00 C ATOM 360 CE LYS A 26 -6.672 -0.860 -1.294 1.00 0.00 C ATOM 361 NZ LYS A 26 -7.416 -0.231 -2.422 1.00 0.00 N ATOM 0 H LYS A 26 -6.627 4.547 -1.920 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.228 3.639 0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.337 2.160 -0.837 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.896 2.225 -1.832 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.750 1.377 0.452 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.369 0.771 0.740 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.938 0.260 -1.884 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.683 -0.773 -0.491 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.424 -1.890 -1.552 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.312 -0.898 -0.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.622 -0.949 -3.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.308 0.170 -2.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.838 0.526 -2.840 1.00 0.00 H new ATOM 375 N TYR A 27 -3.796 4.023 0.957 1.00 0.00 N ATOM 376 CA TYR A 27 -2.357 4.227 1.069 1.00 0.00 C ATOM 377 C TYR A 27 -1.735 3.209 2.020 1.00 0.00 C ATOM 378 O TYR A 27 -2.338 2.830 3.024 1.00 0.00 O ATOM 379 CB TYR A 27 -2.058 5.646 1.556 1.00 0.00 C ATOM 380 CG TYR A 27 -2.426 5.878 3.004 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.748 6.077 3.382 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.451 5.901 3.994 1.00 0.00 C ATOM 383 CE1 TYR A 27 -4.088 6.291 4.704 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.782 6.113 5.318 1.00 0.00 C ATOM 385 CZ TYR A 27 -3.102 6.307 5.668 1.00 0.00 C ATOM 386 OH TYR A 27 -3.436 6.520 6.986 1.00 0.00 O ATOM 0 H TYR A 27 -4.297 4.058 1.845 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.918 4.089 0.081 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.996 5.851 1.422 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.601 6.357 0.933 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.523 6.064 2.630 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.416 5.750 3.723 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.120 6.445 4.981 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.012 6.127 6.075 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.625 6.500 7.536 1.00 0.00 H new ATOM 396 N TYR A 28 -0.524 2.770 1.696 1.00 0.00 N ATOM 397 CA TYR A 28 0.181 1.795 2.519 1.00 0.00 C ATOM 398 C TYR A 28 1.241 2.474 3.381 1.00 0.00 C ATOM 399 O TYR A 28 2.022 3.292 2.894 1.00 0.00 O ATOM 400 CB TYR A 28 0.833 0.728 1.637 1.00 0.00 C ATOM 401 CG TYR A 28 -0.040 0.277 0.487 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.046 -0.662 0.680 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.142 0.789 -0.791 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.845 -1.078 -0.367 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.654 0.380 -1.844 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.646 -0.554 -1.627 1.00 0.00 C ATOM 407 OH TYR A 28 -2.440 -0.964 -2.673 1.00 0.00 O ATOM 0 H TYR A 28 -0.010 3.074 0.869 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.547 1.319 3.177 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.769 1.120 1.240 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.084 -0.136 2.252 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.206 -1.074 1.666 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.919 1.519 -0.965 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.621 -1.810 -0.200 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.500 0.789 -2.832 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.170 -0.498 -3.491 1.00 0.00 H new ATOM 417 N ILE A 29 1.261 2.128 4.664 1.00 0.00 N ATOM 418 CA ILE A 29 2.225 2.702 5.594 1.00 0.00 C ATOM 419 C ILE A 29 3.338 1.710 5.915 1.00 0.00 C ATOM 420 O ILE A 29 3.081 0.529 6.149 1.00 0.00 O ATOM 421 CB ILE A 29 1.548 3.140 6.907 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.342 4.033 6.611 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.545 3.864 7.800 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.755 3.931 7.647 1.00 0.00 C ATOM 0 H ILE A 29 0.621 1.453 5.083 1.00 0.00 H new ATOM 0 HA ILE A 29 2.652 3.577 5.105 1.00 0.00 H new ATOM 0 HB ILE A 29 1.197 2.252 7.433 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.675 5.069 6.547 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.065 3.768 5.635 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.053 4.167 8.724 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.375 3.197 8.033 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.922 4.746 7.283 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.578 4.591 7.372 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.115 2.903 7.696 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.364 4.225 8.621 1.00 0.00 H new ATOM 436 N ASP A 30 4.573 2.198 5.926 1.00 0.00 N ATOM 437 CA ASP A 30 5.726 1.354 6.221 1.00 0.00 C ATOM 438 C ASP A 30 6.281 1.660 7.610 1.00 0.00 C ATOM 439 O ASP A 30 6.890 2.708 7.830 1.00 0.00 O ATOM 440 CB ASP A 30 6.815 1.555 5.167 1.00 0.00 C ATOM 441 CG ASP A 30 7.701 0.334 5.010 1.00 0.00 C ATOM 442 OD1 ASP A 30 7.708 -0.516 5.925 1.00 0.00 O ATOM 443 OD2 ASP A 30 8.386 0.229 3.971 1.00 0.00 O ATOM 0 H ASP A 30 4.802 3.173 5.734 1.00 0.00 H new ATOM 0 HA ASP A 30 5.400 0.314 6.200 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.351 1.789 4.209 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.429 2.413 5.442 1.00 0.00 H new ATOM 448 N HIS A 31 6.066 0.738 8.543 1.00 0.00 N ATOM 449 CA HIS A 31 6.544 0.910 9.911 1.00 0.00 C ATOM 450 C HIS A 31 8.025 0.556 10.017 1.00 0.00 C ATOM 451 O HIS A 31 8.701 0.953 10.963 1.00 0.00 O ATOM 452 CB HIS A 31 5.730 0.042 10.870 1.00 0.00 C ATOM 453 CG HIS A 31 4.312 0.495 11.032 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.964 1.668 11.668 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.150 -0.074 10.634 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.650 1.800 11.655 1.00 0.00 C ATOM 457 NE2 HIS A 31 2.132 0.756 11.033 1.00 0.00 N ATOM 0 H HIS A 31 5.565 -0.135 8.377 1.00 0.00 H new ATOM 0 HA HIS A 31 6.418 1.957 10.185 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.735 -0.986 10.509 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.216 0.040 11.846 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.619 2.330 12.084 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.044 -1.008 10.101 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.093 2.622 12.081 1.00 0.00 H new ATOM 465 N ASN A 32 8.520 -0.196 9.038 1.00 0.00 N ATOM 466 CA ASN A 32 9.919 -0.604 9.022 1.00 0.00 C ATOM 467 C ASN A 32 10.821 0.558 8.616 1.00 0.00 C ATOM 468 O ASN A 32 11.920 0.721 9.147 1.00 0.00 O ATOM 469 CB ASN A 32 10.118 -1.779 8.061 1.00 0.00 C ATOM 470 CG ASN A 32 8.988 -2.787 8.139 1.00 0.00 C ATOM 471 OD1 ASN A 32 8.842 -3.497 9.133 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.181 -2.852 7.085 1.00 0.00 N ATOM 0 H ASN A 32 7.973 -0.534 8.247 1.00 0.00 H new ATOM 0 HA ASN A 32 10.192 -0.917 10.030 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.195 -1.402 7.041 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.061 -2.276 8.289 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.402 -3.511 7.079 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.340 -2.243 6.282 1.00 0.00 H new ATOM 479 N THR A 33 10.349 1.364 7.671 1.00 0.00 N ATOM 480 CA THR A 33 11.111 2.511 7.193 1.00 0.00 C ATOM 481 C THR A 33 10.465 3.821 7.630 1.00 0.00 C ATOM 482 O THR A 33 11.108 4.870 7.630 1.00 0.00 O ATOM 483 CB THR A 33 11.236 2.501 5.657 1.00 0.00 C ATOM 484 OG1 THR A 33 9.938 2.582 5.058 1.00 0.00 O ATOM 485 CG2 THR A 33 11.943 1.241 5.180 1.00 0.00 C ATOM 0 H THR A 33 9.442 1.244 7.221 1.00 0.00 H new ATOM 0 HA THR A 33 12.106 2.435 7.632 1.00 0.00 H new ATOM 0 HB THR A 33 11.827 3.366 5.357 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.875 3.402 4.524 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.020 1.256 4.093 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.942 1.198 5.614 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.374 0.365 5.491 1.00 0.00 H new ATOM 493 N ASN A 34 9.192 3.752 8.003 1.00 0.00 N ATOM 494 CA ASN A 34 8.460 4.934 8.443 1.00 0.00 C ATOM 495 C ASN A 34 8.134 5.843 7.262 1.00 0.00 C ATOM 496 O ASN A 34 8.353 7.055 7.316 1.00 0.00 O ATOM 497 CB ASN A 34 9.274 5.706 9.485 1.00 0.00 C ATOM 498 CG ASN A 34 9.913 4.791 10.512 1.00 0.00 C ATOM 499 OD1 ASN A 34 9.253 3.922 11.081 1.00 0.00 O ATOM 500 ND2 ASN A 34 11.204 4.984 10.753 1.00 0.00 N ATOM 0 H ASN A 34 8.646 2.891 8.010 1.00 0.00 H new ATOM 0 HA ASN A 34 7.524 4.604 8.894 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.051 6.282 8.982 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.626 6.421 9.992 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.689 4.399 11.434 1.00 0.00 H new ATOM 0 HD22 ASN A 34 11.711 5.717 10.257 1.00 0.00 H new ATOM 507 N THR A 35 7.607 5.251 6.194 1.00 0.00 N ATOM 508 CA THR A 35 7.250 6.006 5.000 1.00 0.00 C ATOM 509 C THR A 35 5.961 5.480 4.381 1.00 0.00 C ATOM 510 O THR A 35 5.606 4.313 4.558 1.00 0.00 O ATOM 511 CB THR A 35 8.372 5.952 3.945 1.00 0.00 C ATOM 512 OG1 THR A 35 8.822 4.603 3.777 1.00 0.00 O ATOM 513 CG2 THR A 35 9.542 6.835 4.353 1.00 0.00 C ATOM 0 H THR A 35 7.418 4.251 6.132 1.00 0.00 H new ATOM 0 HA THR A 35 7.104 7.040 5.312 1.00 0.00 H new ATOM 0 HB THR A 35 7.971 6.321 3.001 1.00 0.00 H new ATOM 0 HG1 THR A 35 8.349 4.192 3.024 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.321 6.780 3.593 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.203 7.866 4.451 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.941 6.492 5.307 1.00 0.00 H new ATOM 521 N THR A 36 5.262 6.345 3.654 1.00 0.00 N ATOM 522 CA THR A 36 4.011 5.967 3.008 1.00 0.00 C ATOM 523 C THR A 36 4.202 5.776 1.508 1.00 0.00 C ATOM 524 O THR A 36 5.110 6.354 0.908 1.00 0.00 O ATOM 525 CB THR A 36 2.915 7.023 3.244 1.00 0.00 C ATOM 526 OG1 THR A 36 3.477 8.338 3.163 1.00 0.00 O ATOM 527 CG2 THR A 36 2.261 6.829 4.603 1.00 0.00 C ATOM 0 H THR A 36 5.541 7.313 3.497 1.00 0.00 H new ATOM 0 HA THR A 36 3.698 5.023 3.455 1.00 0.00 H new ATOM 0 HB THR A 36 2.155 6.905 2.472 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.774 9.004 3.312 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.490 7.586 4.747 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.810 5.838 4.651 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.014 6.924 5.386 1.00 0.00 H new ATOM 535 N HIS A 37 3.341 4.961 0.906 1.00 0.00 N ATOM 536 CA HIS A 37 3.415 4.695 -0.526 1.00 0.00 C ATOM 537 C HIS A 37 2.020 4.523 -1.120 1.00 0.00 C ATOM 538 O HIS A 37 1.246 3.676 -0.674 1.00 0.00 O ATOM 539 CB HIS A 37 4.252 3.443 -0.792 1.00 0.00 C ATOM 540 CG HIS A 37 5.569 3.441 -0.078 1.00 0.00 C ATOM 541 ND1 HIS A 37 6.780 3.384 -0.735 1.00 0.00 N ATOM 542 CD2 HIS A 37 5.861 3.492 1.242 1.00 0.00 C ATOM 543 CE1 HIS A 37 7.760 3.398 0.151 1.00 0.00 C ATOM 544 NE2 HIS A 37 7.228 3.464 1.358 1.00 0.00 N ATOM 0 H HIS A 37 2.585 4.474 1.387 1.00 0.00 H new ATOM 0 HA HIS A 37 3.892 5.550 -1.004 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.683 2.564 -0.490 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.429 3.355 -1.864 1.00 0.00 H new ATOM 0 HD1 HIS A 37 6.900 3.338 -1.747 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.150 3.545 2.054 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.816 3.362 -0.073 1.00 0.00 H new ATOM 552 N TRP A 38 1.706 5.331 -2.125 1.00 0.00 N ATOM 553 CA TRP A 38 0.404 5.269 -2.778 1.00 0.00 C ATOM 554 C TRP A 38 0.187 3.909 -3.433 1.00 0.00 C ATOM 555 O TRP A 38 -0.911 3.355 -3.386 1.00 0.00 O ATOM 556 CB TRP A 38 0.281 6.379 -3.824 1.00 0.00 C ATOM 557 CG TRP A 38 0.090 7.739 -3.228 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.894 8.830 -3.399 1.00 0.00 C ATOM 559 CD2 TRP A 38 -0.974 8.155 -2.363 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.394 9.897 -2.692 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.750 9.509 -2.049 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.093 7.514 -1.825 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.606 10.231 -1.221 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -2.941 8.232 -1.003 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.694 9.579 -0.708 1.00 0.00 C ATOM 0 H TRP A 38 2.335 6.037 -2.506 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.363 5.411 -2.017 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.177 6.385 -4.444 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.560 6.157 -4.481 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.790 8.851 -4.001 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.809 10.828 -2.653 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.292 6.476 -2.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.418 11.269 -0.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.809 7.746 -0.581 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.376 10.113 -0.063 1.00 0.00 H new ATOM 576 N SER A 39 1.241 3.377 -4.043 1.00 0.00 N ATOM 577 CA SER A 39 1.166 2.083 -4.710 1.00 0.00 C ATOM 578 C SER A 39 1.752 0.982 -3.831 1.00 0.00 C ATOM 579 O SER A 39 2.544 1.250 -2.926 1.00 0.00 O ATOM 580 CB SER A 39 1.905 2.130 -6.047 1.00 0.00 C ATOM 581 OG SER A 39 1.411 3.175 -6.868 1.00 0.00 O ATOM 0 H SER A 39 2.157 3.822 -4.089 1.00 0.00 H new ATOM 0 HA SER A 39 0.115 1.858 -4.892 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.971 2.274 -5.872 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.793 1.176 -6.561 1.00 0.00 H new ATOM 0 HG SER A 39 1.902 3.184 -7.716 1.00 0.00 H new ATOM 587 N HIS A 40 1.355 -0.257 -4.102 1.00 0.00 N ATOM 588 CA HIS A 40 1.842 -1.400 -3.336 1.00 0.00 C ATOM 589 C HIS A 40 3.352 -1.549 -3.483 1.00 0.00 C ATOM 590 O HIS A 40 3.918 -1.355 -4.560 1.00 0.00 O ATOM 591 CB HIS A 40 1.144 -2.681 -3.794 1.00 0.00 C ATOM 592 CG HIS A 40 0.996 -3.703 -2.708 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.964 -4.643 -2.423 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.014 -3.928 -1.836 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.555 -5.402 -1.422 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.357 -4.990 -1.048 1.00 0.00 N ATOM 0 H HIS A 40 0.698 -0.496 -4.845 1.00 0.00 H new ATOM 0 HA HIS A 40 1.613 -1.226 -2.285 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.157 -2.429 -4.181 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.708 -3.118 -4.618 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -0.940 -3.375 -1.772 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.107 -6.221 -0.984 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.202 -5.395 -0.296 1.00 0.00 H new ATOM 604 N PRO A 41 4.023 -1.901 -2.376 1.00 0.00 N ATOM 605 CA PRO A 41 5.478 -2.084 -2.357 1.00 0.00 C ATOM 606 C PRO A 41 5.918 -3.320 -3.134 1.00 0.00 C ATOM 607 O PRO A 41 7.057 -3.404 -3.593 1.00 0.00 O ATOM 608 CB PRO A 41 5.795 -2.248 -0.868 1.00 0.00 C ATOM 609 CG PRO A 41 4.533 -2.767 -0.268 1.00 0.00 C ATOM 610 CD PRO A 41 3.414 -2.149 -1.059 1.00 0.00 C ATOM 0 HA PRO A 41 5.999 -1.251 -2.829 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.622 -2.941 -0.713 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.086 -1.299 -0.418 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.494 -3.855 -0.321 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.462 -2.497 0.786 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.557 -2.818 -1.132 1.00 0.00 H new ATOM 0 HD3 PRO A 41 3.060 -1.226 -0.600 1.00 0.00 H new ATOM 618 N LEU A 42 5.007 -4.276 -3.279 1.00 0.00 N ATOM 619 CA LEU A 42 5.301 -5.509 -4.003 1.00 0.00 C ATOM 620 C LEU A 42 5.071 -5.329 -5.500 1.00 0.00 C ATOM 621 O LEU A 42 5.774 -5.918 -6.321 1.00 0.00 O ATOM 622 CB LEU A 42 4.433 -6.652 -3.476 1.00 0.00 C ATOM 623 CG LEU A 42 4.456 -6.869 -1.962 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.596 -8.064 -1.581 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.884 -7.061 -1.472 1.00 0.00 C ATOM 0 H LEU A 42 4.059 -4.222 -2.905 1.00 0.00 H new ATOM 0 HA LEU A 42 6.351 -5.754 -3.842 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.403 -6.470 -3.781 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.750 -7.576 -3.960 1.00 0.00 H new ATOM 0 HG LEU A 42 4.044 -5.982 -1.481 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.625 -8.203 -0.500 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.568 -7.888 -1.897 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.978 -8.959 -2.072 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.881 -7.214 -0.393 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.322 -7.931 -1.961 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.473 -6.176 -1.711 1.00 0.00 H new ATOM 637 N GLU A 43 4.083 -4.510 -5.847 1.00 0.00 N ATOM 638 CA GLU A 43 3.761 -4.253 -7.246 1.00 0.00 C ATOM 639 C GLU A 43 4.982 -3.728 -7.997 1.00 0.00 C ATOM 640 O GLU A 43 5.320 -2.548 -7.905 1.00 0.00 O ATOM 641 CB GLU A 43 2.613 -3.248 -7.352 1.00 0.00 C ATOM 642 CG GLU A 43 1.238 -3.895 -7.377 1.00 0.00 C ATOM 643 CD GLU A 43 0.149 -2.937 -7.817 1.00 0.00 C ATOM 644 OE1 GLU A 43 0.067 -1.830 -7.245 1.00 0.00 O ATOM 645 OE2 GLU A 43 -0.621 -3.293 -8.734 1.00 0.00 O ATOM 0 H GLU A 43 3.492 -4.014 -5.180 1.00 0.00 H new ATOM 0 HA GLU A 43 3.453 -5.195 -7.700 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.666 -2.559 -6.509 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.743 -2.655 -8.257 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.256 -4.752 -8.050 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.002 -4.276 -6.383 1.00 0.00 H new ATOM 652 N SER A 44 5.639 -4.613 -8.739 1.00 0.00 N ATOM 653 CA SER A 44 6.825 -4.240 -9.502 1.00 0.00 C ATOM 654 C SER A 44 7.305 -5.406 -10.363 1.00 0.00 C ATOM 655 O SER A 44 7.647 -6.472 -9.850 1.00 0.00 O ATOM 656 CB SER A 44 7.944 -3.792 -8.561 1.00 0.00 C ATOM 657 OG SER A 44 9.167 -3.638 -9.260 1.00 0.00 O ATOM 0 H SER A 44 5.371 -5.593 -8.828 1.00 0.00 H new ATOM 0 HA SER A 44 6.559 -3.411 -10.158 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.670 -2.849 -8.089 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.067 -4.524 -7.763 1.00 0.00 H new ATOM 0 HG SER A 44 9.866 -3.350 -8.637 1.00 0.00 H new ATOM 663 N GLY A 45 7.329 -5.195 -11.675 1.00 0.00 N ATOM 664 CA GLY A 45 7.768 -6.236 -12.586 1.00 0.00 C ATOM 665 C GLY A 45 7.743 -5.788 -14.034 1.00 0.00 C ATOM 666 O GLY A 45 6.969 -4.912 -14.421 1.00 0.00 O ATOM 0 H GLY A 45 7.052 -4.322 -12.124 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.780 -6.543 -12.321 1.00 0.00 H new ATOM 0 HA3 GLY A 45 7.128 -7.111 -12.468 1.00 0.00 H new ATOM 670 N PRO A 46 8.607 -6.395 -14.861 1.00 0.00 N ATOM 671 CA PRO A 46 8.700 -6.069 -16.287 1.00 0.00 C ATOM 672 C PRO A 46 7.476 -6.531 -17.069 1.00 0.00 C ATOM 673 O PRO A 46 7.033 -5.862 -18.002 1.00 0.00 O ATOM 674 CB PRO A 46 9.946 -6.831 -16.744 1.00 0.00 C ATOM 675 CG PRO A 46 10.071 -7.963 -15.784 1.00 0.00 C ATOM 676 CD PRO A 46 9.559 -7.447 -14.467 1.00 0.00 C ATOM 0 HA PRO A 46 8.755 -4.994 -16.456 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.837 -7.190 -17.767 1.00 0.00 H new ATOM 0 HB3 PRO A 46 10.830 -6.194 -16.722 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.492 -8.824 -16.118 1.00 0.00 H new ATOM 0 HG3 PRO A 46 11.107 -8.290 -15.699 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.073 -8.233 -13.889 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.365 -7.049 -13.850 1.00 0.00 H new ATOM 684 N SER A 47 6.930 -7.680 -16.681 1.00 0.00 N ATOM 685 CA SER A 47 5.758 -8.234 -17.348 1.00 0.00 C ATOM 686 C SER A 47 4.999 -9.176 -16.420 1.00 0.00 C ATOM 687 O SER A 47 5.524 -10.207 -15.999 1.00 0.00 O ATOM 688 CB SER A 47 6.171 -8.976 -18.620 1.00 0.00 C ATOM 689 OG SER A 47 6.792 -8.099 -19.544 1.00 0.00 O ATOM 0 H SER A 47 7.281 -8.245 -15.908 1.00 0.00 H new ATOM 0 HA SER A 47 5.100 -7.408 -17.616 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.855 -9.786 -18.366 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.294 -9.432 -19.080 1.00 0.00 H new ATOM 0 HG SER A 47 7.048 -8.598 -20.348 1.00 0.00 H new ATOM 695 N SER A 48 3.760 -8.815 -16.103 1.00 0.00 N ATOM 696 CA SER A 48 2.928 -9.625 -15.221 1.00 0.00 C ATOM 697 C SER A 48 1.883 -10.399 -16.019 1.00 0.00 C ATOM 698 O SER A 48 1.739 -10.206 -17.225 1.00 0.00 O ATOM 699 CB SER A 48 2.239 -8.740 -14.180 1.00 0.00 C ATOM 700 OG SER A 48 3.106 -8.462 -13.093 1.00 0.00 O ATOM 0 H SER A 48 3.310 -7.966 -16.444 1.00 0.00 H new ATOM 0 HA SER A 48 3.573 -10.340 -14.710 1.00 0.00 H new ATOM 0 HB2 SER A 48 1.922 -7.806 -14.644 1.00 0.00 H new ATOM 0 HB3 SER A 48 1.340 -9.236 -13.814 1.00 0.00 H new ATOM 0 HG SER A 48 2.643 -7.894 -12.442 1.00 0.00 H new ATOM 706 N GLY A 49 1.155 -11.276 -15.335 1.00 0.00 N ATOM 707 CA GLY A 49 0.132 -12.066 -15.994 1.00 0.00 C ATOM 708 C GLY A 49 -0.015 -13.447 -15.387 1.00 0.00 C ATOM 709 O GLY A 49 -1.118 -13.991 -15.326 1.00 0.00 O ATOM 0 H GLY A 49 1.256 -11.453 -14.336 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -0.822 -11.542 -15.933 1.00 0.00 H new ATOM 0 HA3 GLY A 49 0.376 -12.162 -17.052 1.00 0.00 H new TER 713 GLY A 49