USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=18 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 106:sc= -1.04 USER MOD Set 1.2: A 35 THR OG1 : rot 96:sc= 1.84 USER MOD Set 1.3: A 37 HIS : no HE2:sc= -3.95! K(o=-3.2!,f=-4.1) USER MOD Set 2.1: A 26 LYS NZ :NH3+ 151:sc= 0.185 (180deg=0.03) USER MOD Set 2.2: A 28 TYR OH : rot 180:sc= 0.161 USER MOD Set 2.3: A 40 HIS : no HD1:sc= -5.47! C(o=-5.1!,f=-9.9!) USER MOD Single : A 1 GLY N :NH3+ -131:sc= 0.0238 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0556 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 18:sc= 1.14 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 13:sc= 0.654 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 15:sc=-0.00899 USER MOD Single : A 31 HIS : no HD1:sc= -0.17 X(o=-0.17,f=0.031) USER MOD Single : A 32 ASN : amide:sc= -0.165 K(o=-0.16,f=-2.2!) USER MOD Single : A 34 ASN : amide:sc= -0.219 X(o=-0.22,f=-0.32) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00441 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 35:sc= 0.197 USER MOD Single : A 47 SER OG : rot 9:sc= 0.647 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.114 4.135 -15.966 1.00 0.00 N ATOM 2 CA GLY A 1 -6.833 3.561 -16.333 1.00 0.00 C ATOM 3 C GLY A 1 -6.525 2.290 -15.565 1.00 0.00 C ATOM 4 O GLY A 1 -7.431 1.537 -15.210 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.657 4.351 -16.826 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.644 3.456 -15.383 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.960 5.010 -15.425 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.827 3.346 -17.402 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.045 4.292 -16.151 1.00 0.00 H new ATOM 8 N SER A 2 -5.244 2.051 -15.309 1.00 0.00 N ATOM 9 CA SER A 2 -4.818 0.859 -14.584 1.00 0.00 C ATOM 10 C SER A 2 -5.691 -0.338 -14.946 1.00 0.00 C ATOM 11 O SER A 2 -6.083 -1.120 -14.080 1.00 0.00 O ATOM 12 CB SER A 2 -4.874 1.108 -13.075 1.00 0.00 C ATOM 13 OG SER A 2 -6.179 1.486 -12.669 1.00 0.00 O ATOM 0 H SER A 2 -4.482 2.667 -15.593 1.00 0.00 H new ATOM 0 HA SER A 2 -3.790 0.637 -14.871 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.571 0.206 -12.543 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.165 1.891 -12.806 1.00 0.00 H new ATOM 0 HG SER A 2 -6.189 1.638 -11.701 1.00 0.00 H new ATOM 19 N SER A 3 -5.994 -0.474 -16.233 1.00 0.00 N ATOM 20 CA SER A 3 -6.823 -1.573 -16.711 1.00 0.00 C ATOM 21 C SER A 3 -6.181 -2.919 -16.391 1.00 0.00 C ATOM 22 O SER A 3 -5.022 -3.162 -16.727 1.00 0.00 O ATOM 23 CB SER A 3 -7.051 -1.450 -18.220 1.00 0.00 C ATOM 24 OG SER A 3 -8.106 -2.294 -18.648 1.00 0.00 O ATOM 0 H SER A 3 -5.677 0.164 -16.963 1.00 0.00 H new ATOM 0 HA SER A 3 -7.784 -1.518 -16.199 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.284 -0.415 -18.472 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.135 -1.709 -18.751 1.00 0.00 H new ATOM 0 HG SER A 3 -8.232 -2.195 -19.615 1.00 0.00 H new ATOM 30 N GLY A 4 -6.943 -3.791 -15.739 1.00 0.00 N ATOM 31 CA GLY A 4 -6.432 -5.102 -15.383 1.00 0.00 C ATOM 32 C GLY A 4 -7.143 -5.695 -14.182 1.00 0.00 C ATOM 33 O GLY A 4 -7.710 -6.785 -14.264 1.00 0.00 O ATOM 0 H GLY A 4 -7.905 -3.613 -15.451 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.541 -5.774 -16.234 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.366 -5.027 -15.170 1.00 0.00 H new ATOM 37 N SER A 5 -7.110 -4.977 -13.063 1.00 0.00 N ATOM 38 CA SER A 5 -7.751 -5.443 -11.839 1.00 0.00 C ATOM 39 C SER A 5 -7.916 -4.298 -10.845 1.00 0.00 C ATOM 40 O SER A 5 -6.935 -3.714 -10.384 1.00 0.00 O ATOM 41 CB SER A 5 -6.932 -6.569 -11.206 1.00 0.00 C ATOM 42 OG SER A 5 -7.208 -7.812 -11.828 1.00 0.00 O ATOM 0 H SER A 5 -6.647 -4.072 -12.979 1.00 0.00 H new ATOM 0 HA SER A 5 -8.739 -5.824 -12.097 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.869 -6.343 -11.293 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.158 -6.633 -10.142 1.00 0.00 H new ATOM 0 HG SER A 5 -7.640 -7.656 -12.694 1.00 0.00 H new ATOM 48 N SER A 6 -9.165 -3.981 -10.518 1.00 0.00 N ATOM 49 CA SER A 6 -9.461 -2.903 -9.581 1.00 0.00 C ATOM 50 C SER A 6 -8.508 -2.943 -8.390 1.00 0.00 C ATOM 51 O SER A 6 -7.989 -1.913 -7.962 1.00 0.00 O ATOM 52 CB SER A 6 -10.907 -3.005 -9.095 1.00 0.00 C ATOM 53 OG SER A 6 -11.813 -3.013 -10.185 1.00 0.00 O ATOM 0 H SER A 6 -9.989 -4.456 -10.888 1.00 0.00 H new ATOM 0 HA SER A 6 -9.326 -1.955 -10.101 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.033 -3.914 -8.507 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.133 -2.166 -8.437 1.00 0.00 H new ATOM 0 HG SER A 6 -12.730 -3.081 -9.847 1.00 0.00 H new ATOM 59 N GLY A 7 -8.284 -4.140 -7.859 1.00 0.00 N ATOM 60 CA GLY A 7 -7.395 -4.293 -6.722 1.00 0.00 C ATOM 61 C GLY A 7 -7.140 -5.746 -6.375 1.00 0.00 C ATOM 62 O GLY A 7 -8.066 -6.557 -6.356 1.00 0.00 O ATOM 0 H GLY A 7 -8.702 -5.007 -8.196 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.446 -3.803 -6.939 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.825 -3.787 -5.858 1.00 0.00 H new ATOM 66 N GLU A 8 -5.882 -6.077 -6.104 1.00 0.00 N ATOM 67 CA GLU A 8 -5.509 -7.444 -5.760 1.00 0.00 C ATOM 68 C GLU A 8 -5.156 -7.556 -4.279 1.00 0.00 C ATOM 69 O GLU A 8 -4.820 -8.635 -3.791 1.00 0.00 O ATOM 70 CB GLU A 8 -4.324 -7.904 -6.613 1.00 0.00 C ATOM 71 CG GLU A 8 -3.239 -6.851 -6.766 1.00 0.00 C ATOM 72 CD GLU A 8 -2.125 -7.292 -7.693 1.00 0.00 C ATOM 73 OE1 GLU A 8 -1.328 -8.166 -7.290 1.00 0.00 O ATOM 74 OE2 GLU A 8 -2.049 -6.766 -8.823 1.00 0.00 O ATOM 0 H GLU A 8 -5.104 -5.418 -6.116 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.365 -8.088 -5.962 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.890 -8.798 -6.165 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.687 -8.186 -7.601 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.682 -5.931 -7.148 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.821 -6.620 -5.786 1.00 0.00 H new ATOM 81 N ASP A 9 -5.236 -6.435 -3.573 1.00 0.00 N ATOM 82 CA ASP A 9 -4.927 -6.405 -2.148 1.00 0.00 C ATOM 83 C ASP A 9 -3.805 -7.382 -1.815 1.00 0.00 C ATOM 84 O ASP A 9 -3.871 -8.105 -0.820 1.00 0.00 O ATOM 85 CB ASP A 9 -6.173 -6.741 -1.327 1.00 0.00 C ATOM 86 CG ASP A 9 -6.011 -6.391 0.140 1.00 0.00 C ATOM 87 OD1 ASP A 9 -6.294 -5.232 0.509 1.00 0.00 O ATOM 88 OD2 ASP A 9 -5.602 -7.277 0.919 1.00 0.00 O ATOM 0 H ASP A 9 -5.512 -5.534 -3.964 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.595 -5.398 -1.894 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.029 -6.202 -1.734 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.391 -7.805 -1.422 1.00 0.00 H new ATOM 93 N LEU A 10 -2.775 -7.401 -2.655 1.00 0.00 N ATOM 94 CA LEU A 10 -1.638 -8.292 -2.451 1.00 0.00 C ATOM 95 C LEU A 10 -1.302 -8.415 -0.968 1.00 0.00 C ATOM 96 O LEU A 10 -1.570 -7.518 -0.169 1.00 0.00 O ATOM 97 CB LEU A 10 -0.419 -7.779 -3.221 1.00 0.00 C ATOM 98 CG LEU A 10 -0.388 -8.097 -4.717 1.00 0.00 C ATOM 99 CD1 LEU A 10 1.004 -7.868 -5.282 1.00 0.00 C ATOM 100 CD2 LEU A 10 -0.838 -9.529 -4.967 1.00 0.00 C ATOM 0 H LEU A 10 -2.704 -6.810 -3.483 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.909 -9.279 -2.826 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.366 -6.697 -3.099 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.478 -8.196 -2.762 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.080 -7.426 -5.226 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.007 -8.099 -6.347 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.289 -6.826 -5.136 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.716 -8.514 -4.768 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.810 -9.738 -6.036 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.172 -10.216 -4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.855 -9.660 -4.598 1.00 0.00 H new ATOM 112 N PRO A 11 -0.697 -9.551 -0.591 1.00 0.00 N ATOM 113 CA PRO A 11 -0.308 -9.818 0.797 1.00 0.00 C ATOM 114 C PRO A 11 0.848 -8.935 1.255 1.00 0.00 C ATOM 115 O PRO A 11 2.016 -9.311 1.133 1.00 0.00 O ATOM 116 CB PRO A 11 0.119 -11.287 0.770 1.00 0.00 C ATOM 117 CG PRO A 11 0.535 -11.535 -0.638 1.00 0.00 C ATOM 118 CD PRO A 11 -0.346 -10.663 -1.490 1.00 0.00 C ATOM 0 HA PRO A 11 -1.119 -9.609 1.495 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.939 -11.474 1.464 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.701 -11.943 1.062 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.587 -11.288 -0.783 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.415 -12.586 -0.901 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.177 -10.311 -2.379 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.232 -11.199 -1.832 1.00 0.00 H new ATOM 126 N LEU A 12 0.518 -7.762 1.783 1.00 0.00 N ATOM 127 CA LEU A 12 1.530 -6.825 2.260 1.00 0.00 C ATOM 128 C LEU A 12 2.560 -7.535 3.133 1.00 0.00 C ATOM 129 O LEU A 12 2.260 -8.514 3.817 1.00 0.00 O ATOM 130 CB LEU A 12 0.872 -5.690 3.045 1.00 0.00 C ATOM 131 CG LEU A 12 0.071 -4.680 2.224 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.924 -3.943 3.106 1.00 0.00 C ATOM 133 CD2 LEU A 12 1.002 -3.697 1.530 1.00 0.00 C ATOM 0 H LEU A 12 -0.442 -7.436 1.892 1.00 0.00 H new ATOM 0 HA LEU A 12 2.043 -6.408 1.393 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.209 -6.128 3.791 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.650 -5.152 3.587 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.485 -5.223 1.460 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.485 -3.228 2.503 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.613 -4.659 3.554 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.389 -3.412 3.894 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.414 -2.986 0.950 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.587 -3.160 2.277 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.674 -4.240 0.865 1.00 0.00 H new ATOM 145 N PRO A 13 3.802 -7.030 3.113 1.00 0.00 N ATOM 146 CA PRO A 13 4.900 -7.597 3.900 1.00 0.00 C ATOM 147 C PRO A 13 4.724 -7.362 5.396 1.00 0.00 C ATOM 148 O PRO A 13 3.881 -6.576 5.830 1.00 0.00 O ATOM 149 CB PRO A 13 6.131 -6.849 3.383 1.00 0.00 C ATOM 150 CG PRO A 13 5.599 -5.558 2.861 1.00 0.00 C ATOM 151 CD PRO A 13 4.230 -5.865 2.320 1.00 0.00 C ATOM 0 HA PRO A 13 4.964 -8.679 3.788 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.858 -6.685 4.179 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.638 -7.414 2.600 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.548 -4.809 3.651 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.246 -5.156 2.081 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.550 -5.022 2.445 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.261 -6.094 1.255 1.00 0.00 H new ATOM 159 N PRO A 14 5.536 -8.058 6.206 1.00 0.00 N ATOM 160 CA PRO A 14 5.489 -7.940 7.665 1.00 0.00 C ATOM 161 C PRO A 14 5.999 -6.589 8.155 1.00 0.00 C ATOM 162 O PRO A 14 7.200 -6.329 8.151 1.00 0.00 O ATOM 163 CB PRO A 14 6.413 -9.064 8.142 1.00 0.00 C ATOM 164 CG PRO A 14 7.351 -9.290 7.007 1.00 0.00 C ATOM 165 CD PRO A 14 6.563 -9.013 5.757 1.00 0.00 C ATOM 0 HA PRO A 14 4.471 -8.015 8.047 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.949 -8.779 9.048 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.850 -9.967 8.376 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.215 -8.630 7.078 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.730 -10.312 7.011 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.190 -8.590 4.972 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.117 -9.922 5.353 1.00 0.00 H new ATOM 173 N GLY A 15 5.074 -5.731 8.578 1.00 0.00 N ATOM 174 CA GLY A 15 5.450 -4.417 9.065 1.00 0.00 C ATOM 175 C GLY A 15 4.709 -3.302 8.354 1.00 0.00 C ATOM 176 O GLY A 15 4.772 -2.144 8.769 1.00 0.00 O ATOM 0 H GLY A 15 4.072 -5.923 8.592 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.249 -4.358 10.135 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.523 -4.277 8.934 1.00 0.00 H new ATOM 180 N TRP A 16 4.009 -3.650 7.281 1.00 0.00 N ATOM 181 CA TRP A 16 3.256 -2.667 6.509 1.00 0.00 C ATOM 182 C TRP A 16 1.776 -2.709 6.874 1.00 0.00 C ATOM 183 O TRP A 16 1.282 -3.712 7.389 1.00 0.00 O ATOM 184 CB TRP A 16 3.432 -2.921 5.012 1.00 0.00 C ATOM 185 CG TRP A 16 4.752 -2.450 4.480 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.991 -2.876 4.869 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.965 -1.462 3.467 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.960 -2.212 4.157 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.358 -1.340 3.290 1.00 0.00 C ATOM 190 CE3 TRP A 16 4.116 -0.670 2.690 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.917 -0.457 2.370 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.672 0.206 1.778 1.00 0.00 C ATOM 193 CH2 TRP A 16 6.061 0.307 1.623 1.00 0.00 C ATOM 0 H TRP A 16 3.947 -4.604 6.925 1.00 0.00 H new ATOM 0 HA TRP A 16 3.643 -1.677 6.750 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.330 -3.989 4.818 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.630 -2.420 4.469 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.180 -3.624 5.625 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.966 -2.347 4.258 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.044 -0.741 2.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.987 -0.378 2.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.025 0.824 1.174 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.464 1.001 0.900 1.00 0.00 H new ATOM 204 N SER A 17 1.073 -1.614 6.603 1.00 0.00 N ATOM 205 CA SER A 17 -0.351 -1.525 6.906 1.00 0.00 C ATOM 206 C SER A 17 -1.034 -0.499 6.007 1.00 0.00 C ATOM 207 O SER A 17 -0.611 0.654 5.927 1.00 0.00 O ATOM 208 CB SER A 17 -0.559 -1.152 8.375 1.00 0.00 C ATOM 209 OG SER A 17 -0.205 -2.227 9.229 1.00 0.00 O ATOM 0 H SER A 17 1.466 -0.776 6.174 1.00 0.00 H new ATOM 0 HA SER A 17 -0.799 -2.501 6.720 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.042 -0.276 8.620 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.601 -0.880 8.540 1.00 0.00 H new ATOM 0 HG SER A 17 0.285 -2.904 8.717 1.00 0.00 H new ATOM 215 N VAL A 18 -2.096 -0.928 5.332 1.00 0.00 N ATOM 216 CA VAL A 18 -2.841 -0.048 4.439 1.00 0.00 C ATOM 217 C VAL A 18 -3.994 0.629 5.171 1.00 0.00 C ATOM 218 O VAL A 18 -4.573 0.062 6.098 1.00 0.00 O ATOM 219 CB VAL A 18 -3.397 -0.818 3.227 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.476 -1.796 3.665 1.00 0.00 C ATOM 221 CG2 VAL A 18 -3.935 0.149 2.182 1.00 0.00 C ATOM 0 H VAL A 18 -2.460 -1.879 5.387 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.142 0.711 4.087 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.584 -1.388 2.777 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.857 -2.331 2.795 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.055 -2.509 4.374 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.291 -1.250 4.141 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.324 -0.413 1.333 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.735 0.748 2.618 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.132 0.805 1.846 1.00 0.00 H new ATOM 231 N ASP A 19 -4.324 1.845 4.747 1.00 0.00 N ATOM 232 CA ASP A 19 -5.411 2.600 5.361 1.00 0.00 C ATOM 233 C ASP A 19 -6.057 3.542 4.350 1.00 0.00 C ATOM 234 O ASP A 19 -5.378 4.112 3.497 1.00 0.00 O ATOM 235 CB ASP A 19 -4.893 3.395 6.561 1.00 0.00 C ATOM 236 CG ASP A 19 -5.963 3.619 7.611 1.00 0.00 C ATOM 237 OD1 ASP A 19 -6.299 2.655 8.330 1.00 0.00 O ATOM 238 OD2 ASP A 19 -6.463 4.759 7.716 1.00 0.00 O ATOM 0 H ASP A 19 -3.855 2.328 3.981 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.166 1.892 5.703 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.053 2.865 7.010 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -4.516 4.359 6.219 1.00 0.00 H new ATOM 243 N TRP A 20 -7.371 3.698 4.452 1.00 0.00 N ATOM 244 CA TRP A 20 -8.109 4.571 3.545 1.00 0.00 C ATOM 245 C TRP A 20 -8.373 5.927 4.190 1.00 0.00 C ATOM 246 O TRP A 20 -8.909 6.009 5.296 1.00 0.00 O ATOM 247 CB TRP A 20 -9.433 3.919 3.142 1.00 0.00 C ATOM 248 CG TRP A 20 -9.262 2.745 2.226 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.247 2.765 0.861 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.082 1.377 2.610 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.070 1.494 0.373 1.00 0.00 N ATOM 252 CE2 TRP A 20 -8.965 0.623 1.425 1.00 0.00 C ATOM 253 CE3 TRP A 20 -9.007 0.716 3.839 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -8.779 -0.756 1.436 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -8.823 -0.654 3.848 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.709 -1.378 2.654 1.00 0.00 C ATOM 0 H TRP A 20 -7.948 3.232 5.153 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.501 4.725 2.654 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -9.959 3.596 4.040 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.062 4.663 2.654 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.358 3.651 0.254 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.024 1.239 -0.614 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.091 1.266 4.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.693 -1.316 0.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.766 -1.175 4.792 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.563 -2.447 2.695 1.00 0.00 H new ATOM 267 N THR A 21 -7.992 6.993 3.492 1.00 0.00 N ATOM 268 CA THR A 21 -8.186 8.347 3.996 1.00 0.00 C ATOM 269 C THR A 21 -9.624 8.809 3.790 1.00 0.00 C ATOM 270 O THR A 21 -10.377 8.205 3.027 1.00 0.00 O ATOM 271 CB THR A 21 -7.236 9.344 3.309 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.593 9.491 1.930 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.791 8.878 3.416 1.00 0.00 C ATOM 0 H THR A 21 -7.547 6.944 2.575 1.00 0.00 H new ATOM 0 HA THR A 21 -7.964 8.322 5.063 1.00 0.00 H new ATOM 0 HB THR A 21 -7.330 10.306 3.813 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.985 10.128 1.501 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.139 9.599 2.923 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.512 8.795 4.466 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.686 7.906 2.935 1.00 0.00 H new ATOM 281 N MET A 22 -10.000 9.883 4.477 1.00 0.00 N ATOM 282 CA MET A 22 -11.348 10.427 4.367 1.00 0.00 C ATOM 283 C MET A 22 -11.795 10.484 2.910 1.00 0.00 C ATOM 284 O MET A 22 -12.867 9.990 2.561 1.00 0.00 O ATOM 285 CB MET A 22 -11.409 11.826 4.985 1.00 0.00 C ATOM 286 CG MET A 22 -12.821 12.372 5.114 1.00 0.00 C ATOM 287 SD MET A 22 -13.889 11.311 6.106 1.00 0.00 S ATOM 288 CE MET A 22 -15.506 11.830 5.536 1.00 0.00 C ATOM 0 H MET A 22 -9.390 10.393 5.116 1.00 0.00 H new ATOM 0 HA MET A 22 -12.024 9.767 4.911 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.947 11.799 5.972 1.00 0.00 H new ATOM 0 HB3 MET A 22 -10.818 12.510 4.375 1.00 0.00 H new ATOM 0 HG2 MET A 22 -12.783 13.364 5.563 1.00 0.00 H new ATOM 0 HG3 MET A 22 -13.253 12.489 4.120 1.00 0.00 H new ATOM 0 HE1 MET A 22 -16.276 11.262 6.059 1.00 0.00 H new ATOM 0 HE2 MET A 22 -15.639 12.893 5.738 1.00 0.00 H new ATOM 0 HE3 MET A 22 -15.589 11.651 4.464 1.00 0.00 H new ATOM 298 N ARG A 23 -10.966 11.088 2.064 1.00 0.00 N ATOM 299 CA ARG A 23 -11.278 11.209 0.645 1.00 0.00 C ATOM 300 C ARG A 23 -11.673 9.858 0.058 1.00 0.00 C ATOM 301 O ARG A 23 -12.634 9.756 -0.703 1.00 0.00 O ATOM 302 CB ARG A 23 -10.078 11.777 -0.115 1.00 0.00 C ATOM 303 CG ARG A 23 -9.849 13.259 0.128 1.00 0.00 C ATOM 304 CD ARG A 23 -10.660 14.114 -0.834 1.00 0.00 C ATOM 305 NE ARG A 23 -10.646 15.525 -0.458 1.00 0.00 N ATOM 306 CZ ARG A 23 -11.442 16.046 0.470 1.00 0.00 C ATOM 307 NH1 ARG A 23 -12.308 15.275 1.113 1.00 0.00 N ATOM 308 NH2 ARG A 23 -11.371 17.339 0.757 1.00 0.00 N ATOM 0 H ARG A 23 -10.074 11.501 2.337 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.122 11.891 0.540 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.182 11.227 0.174 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.223 11.611 -1.182 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.121 13.507 1.154 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.789 13.488 0.015 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.260 14.004 -1.842 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.689 13.756 -0.858 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.990 16.144 -0.933 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.364 14.280 0.896 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.918 15.677 1.825 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.705 17.935 0.265 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.983 17.738 1.469 1.00 0.00 H new ATOM 322 N GLY A 24 -10.923 8.819 0.417 1.00 0.00 N ATOM 323 CA GLY A 24 -11.210 7.488 -0.084 1.00 0.00 C ATOM 324 C GLY A 24 -10.041 6.891 -0.844 1.00 0.00 C ATOM 325 O GLY A 24 -10.229 6.045 -1.719 1.00 0.00 O ATOM 0 H GLY A 24 -10.122 8.876 1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.468 6.836 0.751 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.082 7.529 -0.737 1.00 0.00 H new ATOM 329 N ARG A 25 -8.832 7.331 -0.509 1.00 0.00 N ATOM 330 CA ARG A 25 -7.630 6.835 -1.168 1.00 0.00 C ATOM 331 C ARG A 25 -6.949 5.764 -0.323 1.00 0.00 C ATOM 332 O ARG A 25 -6.870 5.879 0.901 1.00 0.00 O ATOM 333 CB ARG A 25 -6.657 7.986 -1.433 1.00 0.00 C ATOM 334 CG ARG A 25 -6.988 8.788 -2.682 1.00 0.00 C ATOM 335 CD ARG A 25 -6.284 10.136 -2.680 1.00 0.00 C ATOM 336 NE ARG A 25 -6.619 10.930 -3.860 1.00 0.00 N ATOM 337 CZ ARG A 25 -5.839 11.888 -4.346 1.00 0.00 C ATOM 338 NH1 ARG A 25 -4.684 12.172 -3.758 1.00 0.00 N ATOM 339 NH2 ARG A 25 -6.213 12.567 -5.424 1.00 0.00 N ATOM 0 H ARG A 25 -8.659 8.029 0.214 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.924 6.390 -2.119 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.655 8.655 -0.572 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.648 7.584 -1.526 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.694 8.224 -3.567 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.066 8.939 -2.744 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.560 10.688 -1.781 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.206 9.982 -2.641 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.500 10.738 -4.336 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.392 11.653 -2.929 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.088 12.909 -4.135 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.100 12.353 -5.879 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.613 13.303 -5.797 1.00 0.00 H new ATOM 353 N LYS A 26 -6.458 4.720 -0.983 1.00 0.00 N ATOM 354 CA LYS A 26 -5.782 3.628 -0.294 1.00 0.00 C ATOM 355 C LYS A 26 -4.269 3.826 -0.311 1.00 0.00 C ATOM 356 O LYS A 26 -3.643 3.803 -1.371 1.00 0.00 O ATOM 357 CB LYS A 26 -6.139 2.290 -0.943 1.00 0.00 C ATOM 358 CG LYS A 26 -5.595 1.085 -0.194 1.00 0.00 C ATOM 359 CD LYS A 26 -5.475 -0.128 -1.102 1.00 0.00 C ATOM 360 CE LYS A 26 -5.646 -1.425 -0.324 1.00 0.00 C ATOM 361 NZ LYS A 26 -4.955 -2.565 -0.988 1.00 0.00 N ATOM 0 H LYS A 26 -6.516 4.608 -1.995 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.118 3.623 0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.224 2.206 -1.010 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.755 2.277 -1.963 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.618 1.326 0.224 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.251 0.850 0.644 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.228 -0.072 -1.888 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.502 -0.122 -1.592 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.251 -1.299 0.684 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.708 -1.652 -0.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.662 -3.259 -0.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.603 -3.018 -1.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.116 -2.215 -1.494 1.00 0.00 H new ATOM 375 N TYR A 27 -3.689 4.019 0.869 1.00 0.00 N ATOM 376 CA TYR A 27 -2.250 4.221 0.988 1.00 0.00 C ATOM 377 C TYR A 27 -1.634 3.204 1.944 1.00 0.00 C ATOM 378 O TYR A 27 -2.244 2.829 2.946 1.00 0.00 O ATOM 379 CB TYR A 27 -1.953 5.641 1.474 1.00 0.00 C ATOM 380 CG TYR A 27 -2.364 5.889 2.907 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.701 6.050 3.250 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.416 5.963 3.920 1.00 0.00 C ATOM 383 CE1 TYR A 27 -4.082 6.277 4.558 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.787 6.188 5.232 1.00 0.00 C ATOM 385 CZ TYR A 27 -3.121 6.344 5.546 1.00 0.00 C ATOM 386 OH TYR A 27 -3.495 6.571 6.850 1.00 0.00 O ATOM 0 H TYR A 27 -4.193 4.040 1.756 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.806 4.081 0.003 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.885 5.835 1.372 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.469 6.352 0.829 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.456 5.997 2.480 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.370 5.843 3.678 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.126 6.401 4.806 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.037 6.241 6.007 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.459 6.425 6.944 1.00 0.00 H new ATOM 396 N TYR A 28 -0.423 2.764 1.627 1.00 0.00 N ATOM 397 CA TYR A 28 0.277 1.789 2.456 1.00 0.00 C ATOM 398 C TYR A 28 1.329 2.469 3.327 1.00 0.00 C ATOM 399 O TYR A 28 2.171 3.218 2.831 1.00 0.00 O ATOM 400 CB TYR A 28 0.936 0.722 1.580 1.00 0.00 C ATOM 401 CG TYR A 28 0.032 0.189 0.492 1.00 0.00 C ATOM 402 CD1 TYR A 28 -0.852 -0.852 0.744 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.065 0.726 -0.790 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.680 -1.342 -0.248 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.760 0.242 -1.787 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.630 -0.791 -1.512 1.00 0.00 C ATOM 407 OH TYR A 28 -2.452 -1.277 -2.503 1.00 0.00 O ATOM 0 H TYR A 28 0.095 3.066 0.802 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.455 1.313 3.108 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.832 1.142 1.123 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.258 -0.106 2.211 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.893 -1.286 1.732 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.746 1.534 -1.010 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.362 -2.152 -0.035 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.723 0.671 -2.777 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.293 -0.780 -3.333 1.00 0.00 H new ATOM 417 N ILE A 29 1.273 2.202 4.628 1.00 0.00 N ATOM 418 CA ILE A 29 2.221 2.786 5.568 1.00 0.00 C ATOM 419 C ILE A 29 3.318 1.792 5.932 1.00 0.00 C ATOM 420 O ILE A 29 3.046 0.623 6.205 1.00 0.00 O ATOM 421 CB ILE A 29 1.519 3.253 6.858 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.418 4.263 6.528 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.530 3.857 7.821 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.735 4.240 7.507 1.00 0.00 C ATOM 0 H ILE A 29 0.581 1.585 5.054 1.00 0.00 H new ATOM 0 HA ILE A 29 2.666 3.649 5.072 1.00 0.00 H new ATOM 0 HB ILE A 29 1.060 2.389 7.339 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.848 5.264 6.509 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.038 4.060 5.527 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.020 4.182 8.728 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.281 3.110 8.076 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.015 4.713 7.350 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.478 4.981 7.212 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.191 3.250 7.509 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.368 4.473 8.507 1.00 0.00 H new ATOM 436 N ASP A 30 4.560 2.264 5.933 1.00 0.00 N ATOM 437 CA ASP A 30 5.700 1.418 6.266 1.00 0.00 C ATOM 438 C ASP A 30 6.218 1.729 7.666 1.00 0.00 C ATOM 439 O ASP A 30 6.792 2.791 7.907 1.00 0.00 O ATOM 440 CB ASP A 30 6.820 1.609 5.241 1.00 0.00 C ATOM 441 CG ASP A 30 7.832 0.481 5.273 1.00 0.00 C ATOM 442 OD1 ASP A 30 7.912 -0.216 6.307 1.00 0.00 O ATOM 443 OD2 ASP A 30 8.543 0.293 4.264 1.00 0.00 O ATOM 0 H ASP A 30 4.803 3.228 5.707 1.00 0.00 H new ATOM 0 HA ASP A 30 5.369 0.380 6.243 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.387 1.677 4.243 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.328 2.554 5.434 1.00 0.00 H new ATOM 448 N HIS A 31 6.008 0.795 8.589 1.00 0.00 N ATOM 449 CA HIS A 31 6.453 0.970 9.967 1.00 0.00 C ATOM 450 C HIS A 31 7.940 0.656 10.102 1.00 0.00 C ATOM 451 O HIS A 31 8.593 1.095 11.048 1.00 0.00 O ATOM 452 CB HIS A 31 5.644 0.073 10.904 1.00 0.00 C ATOM 453 CG HIS A 31 4.192 0.432 10.971 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.722 1.549 11.632 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.102 -0.183 10.455 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.407 1.603 11.519 1.00 0.00 C ATOM 457 NE2 HIS A 31 2.006 0.564 10.809 1.00 0.00 N ATOM 0 H HIS A 31 5.533 -0.089 8.408 1.00 0.00 H new ATOM 0 HA HIS A 31 6.293 2.012 10.245 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.739 -0.962 10.575 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.070 0.129 11.906 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.096 -1.093 9.873 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.768 2.367 11.936 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.039 0.351 10.564 1.00 0.00 H new ATOM 465 N ASN A 32 8.468 -0.106 9.150 1.00 0.00 N ATOM 466 CA ASN A 32 9.877 -0.480 9.163 1.00 0.00 C ATOM 467 C ASN A 32 10.751 0.671 8.673 1.00 0.00 C ATOM 468 O ASN A 32 11.856 0.883 9.171 1.00 0.00 O ATOM 469 CB ASN A 32 10.108 -1.717 8.292 1.00 0.00 C ATOM 470 CG ASN A 32 8.972 -2.716 8.397 1.00 0.00 C ATOM 471 OD1 ASN A 32 8.805 -3.379 9.421 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.184 -2.830 7.334 1.00 0.00 N ATOM 0 H ASN A 32 7.941 -0.477 8.359 1.00 0.00 H new ATOM 0 HA ASN A 32 10.155 -0.712 10.191 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.224 -1.410 7.253 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.040 -2.198 8.588 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.404 -3.487 7.346 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.359 -2.261 6.506 1.00 0.00 H new ATOM 479 N THR A 33 10.246 1.413 7.691 1.00 0.00 N ATOM 480 CA THR A 33 10.977 2.541 7.131 1.00 0.00 C ATOM 481 C THR A 33 10.333 3.865 7.527 1.00 0.00 C ATOM 482 O THR A 33 10.950 4.924 7.417 1.00 0.00 O ATOM 483 CB THR A 33 11.050 2.458 5.596 1.00 0.00 C ATOM 484 OG1 THR A 33 9.730 2.393 5.045 1.00 0.00 O ATOM 485 CG2 THR A 33 11.848 1.240 5.156 1.00 0.00 C ATOM 0 H THR A 33 9.332 1.251 7.268 1.00 0.00 H new ATOM 0 HA THR A 33 11.987 2.495 7.538 1.00 0.00 H new ATOM 0 HB THR A 33 11.553 3.353 5.230 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.505 3.253 4.631 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.885 1.203 4.067 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.861 1.307 5.552 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.370 0.336 5.533 1.00 0.00 H new ATOM 493 N ASN A 34 9.089 3.798 7.991 1.00 0.00 N ATOM 494 CA ASN A 34 8.361 4.992 8.404 1.00 0.00 C ATOM 495 C ASN A 34 8.045 5.878 7.203 1.00 0.00 C ATOM 496 O ASN A 34 8.256 7.091 7.238 1.00 0.00 O ATOM 497 CB ASN A 34 9.175 5.780 9.432 1.00 0.00 C ATOM 498 CG ASN A 34 9.831 4.881 10.463 1.00 0.00 C ATOM 499 OD1 ASN A 34 9.223 3.925 10.946 1.00 0.00 O ATOM 500 ND2 ASN A 34 11.078 5.183 10.803 1.00 0.00 N ATOM 0 H ASN A 34 8.564 2.929 8.090 1.00 0.00 H new ATOM 0 HA ASN A 34 7.422 4.676 8.858 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.942 6.358 8.918 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.524 6.493 9.938 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.571 4.613 11.490 1.00 0.00 H new ATOM 0 HD22 ASN A 34 11.543 5.985 10.377 1.00 0.00 H new ATOM 507 N THR A 35 7.536 5.265 6.139 1.00 0.00 N ATOM 508 CA THR A 35 7.191 5.997 4.926 1.00 0.00 C ATOM 509 C THR A 35 5.880 5.493 4.335 1.00 0.00 C ATOM 510 O THR A 35 5.491 4.344 4.549 1.00 0.00 O ATOM 511 CB THR A 35 8.300 5.880 3.864 1.00 0.00 C ATOM 512 OG1 THR A 35 8.698 4.512 3.720 1.00 0.00 O ATOM 513 CG2 THR A 35 9.506 6.726 4.244 1.00 0.00 C ATOM 0 H THR A 35 7.353 4.263 6.093 1.00 0.00 H new ATOM 0 HA THR A 35 7.080 7.044 5.209 1.00 0.00 H new ATOM 0 HB THR A 35 7.904 6.245 2.916 1.00 0.00 H new ATOM 0 HG1 THR A 35 8.216 4.108 2.968 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.276 6.627 3.479 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.207 7.771 4.324 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.901 6.387 5.202 1.00 0.00 H new ATOM 521 N THR A 36 5.203 6.358 3.586 1.00 0.00 N ATOM 522 CA THR A 36 3.934 6.000 2.963 1.00 0.00 C ATOM 523 C THR A 36 4.094 5.815 1.459 1.00 0.00 C ATOM 524 O THR A 36 4.966 6.425 0.837 1.00 0.00 O ATOM 525 CB THR A 36 2.857 7.068 3.226 1.00 0.00 C ATOM 526 OG1 THR A 36 3.436 8.376 3.150 1.00 0.00 O ATOM 527 CG2 THR A 36 2.220 6.869 4.593 1.00 0.00 C ATOM 0 H THR A 36 5.512 7.311 3.396 1.00 0.00 H new ATOM 0 HA THR A 36 3.617 5.058 3.411 1.00 0.00 H new ATOM 0 HB THR A 36 2.084 6.968 2.464 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.744 9.050 3.317 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.462 7.635 4.756 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.756 5.884 4.638 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.985 6.945 5.366 1.00 0.00 H new ATOM 535 N HIS A 37 3.248 4.972 0.876 1.00 0.00 N ATOM 536 CA HIS A 37 3.295 4.709 -0.557 1.00 0.00 C ATOM 537 C HIS A 37 1.890 4.512 -1.120 1.00 0.00 C ATOM 538 O HIS A 37 1.118 3.698 -0.614 1.00 0.00 O ATOM 539 CB HIS A 37 4.149 3.473 -0.842 1.00 0.00 C ATOM 540 CG HIS A 37 5.456 3.466 -0.112 1.00 0.00 C ATOM 541 ND1 HIS A 37 6.677 3.439 -0.754 1.00 0.00 N ATOM 542 CD2 HIS A 37 5.730 3.486 1.214 1.00 0.00 C ATOM 543 CE1 HIS A 37 7.644 3.441 0.146 1.00 0.00 C ATOM 544 NE2 HIS A 37 7.096 3.469 1.348 1.00 0.00 N ATOM 0 H HIS A 37 2.521 4.459 1.375 1.00 0.00 H new ATOM 0 HA HIS A 37 3.745 5.573 -1.045 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.585 2.581 -0.569 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.340 3.413 -1.913 1.00 0.00 H new ATOM 0 HD1 HIS A 37 6.812 3.420 -1.765 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.008 3.511 2.017 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.703 3.423 -0.065 1.00 0.00 H new ATOM 552 N TRP A 38 1.568 5.262 -2.167 1.00 0.00 N ATOM 553 CA TRP A 38 0.256 5.170 -2.798 1.00 0.00 C ATOM 554 C TRP A 38 0.061 3.808 -3.454 1.00 0.00 C ATOM 555 O TRP A 38 -1.034 3.249 -3.433 1.00 0.00 O ATOM 556 CB TRP A 38 0.087 6.280 -3.836 1.00 0.00 C ATOM 557 CG TRP A 38 -0.073 7.641 -3.230 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.727 8.729 -3.433 1.00 0.00 C ATOM 559 CD2 TRP A 38 -1.097 8.059 -2.320 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.263 9.798 -2.705 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.856 9.413 -2.015 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.195 7.422 -1.736 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.673 10.137 -1.150 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -3.004 8.142 -0.878 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.740 9.488 -0.591 1.00 0.00 C ATOM 0 H TRP A 38 2.197 5.940 -2.597 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.501 5.290 -2.023 1.00 0.00 H new ATOM 0 HB2 TRP A 38 0.954 6.284 -4.497 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.784 6.061 -4.454 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.597 8.747 -4.072 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.683 10.727 -2.682 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.408 6.385 -1.951 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.471 11.175 -0.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.855 7.659 -0.420 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.391 10.023 0.084 1.00 0.00 H new ATOM 576 N SER A 39 1.132 3.280 -4.038 1.00 0.00 N ATOM 577 CA SER A 39 1.078 1.984 -4.705 1.00 0.00 C ATOM 578 C SER A 39 1.609 0.881 -3.794 1.00 0.00 C ATOM 579 O SER A 39 2.335 1.148 -2.836 1.00 0.00 O ATOM 580 CB SER A 39 1.885 2.021 -6.004 1.00 0.00 C ATOM 581 OG SER A 39 1.506 3.123 -6.810 1.00 0.00 O ATOM 0 H SER A 39 2.047 3.729 -4.063 1.00 0.00 H new ATOM 0 HA SER A 39 0.036 1.767 -4.939 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.948 2.084 -5.773 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.733 1.094 -6.556 1.00 0.00 H new ATOM 0 HG SER A 39 2.038 3.124 -7.633 1.00 0.00 H new ATOM 587 N HIS A 40 1.240 -0.358 -4.100 1.00 0.00 N ATOM 588 CA HIS A 40 1.680 -1.503 -3.309 1.00 0.00 C ATOM 589 C HIS A 40 3.201 -1.621 -3.322 1.00 0.00 C ATOM 590 O HIS A 40 3.856 -1.401 -4.341 1.00 0.00 O ATOM 591 CB HIS A 40 1.053 -2.790 -3.845 1.00 0.00 C ATOM 592 CG HIS A 40 0.831 -3.832 -2.792 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.788 -4.758 -2.437 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.247 -4.091 -2.016 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.308 -5.542 -1.487 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.075 -5.157 -1.213 1.00 0.00 N ATOM 0 H HIS A 40 0.638 -0.596 -4.889 1.00 0.00 H new ATOM 0 HA HIS A 40 1.354 -1.349 -2.280 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.099 -2.551 -4.315 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.697 -3.202 -4.622 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.186 -3.558 -2.026 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.835 -6.358 -1.015 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.538 -5.582 -0.518 1.00 0.00 H new ATOM 604 N PRO A 41 3.778 -1.976 -2.165 1.00 0.00 N ATOM 605 CA PRO A 41 5.227 -2.130 -2.017 1.00 0.00 C ATOM 606 C PRO A 41 5.761 -3.346 -2.768 1.00 0.00 C ATOM 607 O PRO A 41 6.938 -3.402 -3.124 1.00 0.00 O ATOM 608 CB PRO A 41 5.413 -2.311 -0.508 1.00 0.00 C ATOM 609 CG PRO A 41 4.114 -2.862 -0.030 1.00 0.00 C ATOM 610 CD PRO A 41 3.058 -2.254 -0.911 1.00 0.00 C ATOM 0 HA PRO A 41 5.771 -1.280 -2.429 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.236 -2.991 -0.289 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.644 -1.364 -0.021 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.102 -3.950 -0.100 1.00 0.00 H new ATOM 0 HG3 PRO A 41 3.943 -2.608 1.016 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.224 -2.938 -1.070 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.645 -1.344 -0.474 1.00 0.00 H new ATOM 618 N LEU A 42 4.886 -4.318 -3.006 1.00 0.00 N ATOM 619 CA LEU A 42 5.270 -5.534 -3.715 1.00 0.00 C ATOM 620 C LEU A 42 5.106 -5.358 -5.223 1.00 0.00 C ATOM 621 O LEU A 42 5.834 -5.965 -6.009 1.00 0.00 O ATOM 622 CB LEU A 42 4.427 -6.716 -3.234 1.00 0.00 C ATOM 623 CG LEU A 42 4.361 -6.922 -1.721 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.487 -8.118 -1.381 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.759 -7.101 -1.146 1.00 0.00 C ATOM 0 H LEU A 42 3.908 -4.288 -2.719 1.00 0.00 H new ATOM 0 HA LEU A 42 6.320 -5.734 -3.502 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.411 -6.588 -3.608 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.821 -7.626 -3.687 1.00 0.00 H new ATOM 0 HG LEU A 42 3.915 -6.034 -1.273 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.453 -8.248 -0.299 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.478 -7.950 -1.758 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.902 -9.015 -1.841 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.693 -7.246 -0.068 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.231 -7.972 -1.601 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.355 -6.213 -1.357 1.00 0.00 H new ATOM 637 N GLU A 43 4.150 -4.525 -5.616 1.00 0.00 N ATOM 638 CA GLU A 43 3.894 -4.269 -7.028 1.00 0.00 C ATOM 639 C GLU A 43 5.069 -3.538 -7.671 1.00 0.00 C ATOM 640 O GLU A 43 5.511 -3.892 -8.765 1.00 0.00 O ATOM 641 CB GLU A 43 2.613 -3.447 -7.197 1.00 0.00 C ATOM 642 CG GLU A 43 1.349 -4.290 -7.233 1.00 0.00 C ATOM 643 CD GLU A 43 1.288 -5.196 -8.447 1.00 0.00 C ATOM 644 OE1 GLU A 43 1.198 -4.669 -9.576 1.00 0.00 O ATOM 645 OE2 GLU A 43 1.328 -6.432 -8.269 1.00 0.00 O ATOM 0 H GLU A 43 3.540 -4.015 -4.977 1.00 0.00 H new ATOM 0 HA GLU A 43 3.769 -5.230 -7.528 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.539 -2.732 -6.378 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.681 -2.870 -8.119 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.295 -4.896 -6.329 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.479 -3.634 -7.230 1.00 0.00 H new ATOM 652 N SER A 44 5.568 -2.515 -6.985 1.00 0.00 N ATOM 653 CA SER A 44 6.690 -1.731 -7.490 1.00 0.00 C ATOM 654 C SER A 44 7.937 -2.597 -7.636 1.00 0.00 C ATOM 655 O SER A 44 8.406 -3.199 -6.671 1.00 0.00 O ATOM 656 CB SER A 44 6.979 -0.555 -6.555 1.00 0.00 C ATOM 657 OG SER A 44 7.150 -0.995 -5.219 1.00 0.00 O ATOM 0 H SER A 44 5.214 -2.209 -6.079 1.00 0.00 H new ATOM 0 HA SER A 44 6.419 -1.347 -8.473 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.877 -0.034 -6.887 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.159 0.162 -6.603 1.00 0.00 H new ATOM 0 HG SER A 44 7.584 -1.874 -5.217 1.00 0.00 H new ATOM 663 N GLY A 45 8.470 -2.655 -8.853 1.00 0.00 N ATOM 664 CA GLY A 45 9.658 -3.450 -9.105 1.00 0.00 C ATOM 665 C GLY A 45 10.144 -3.329 -10.536 1.00 0.00 C ATOM 666 O GLY A 45 9.402 -2.932 -11.434 1.00 0.00 O ATOM 0 H GLY A 45 8.101 -2.166 -9.668 1.00 0.00 H new ATOM 0 HA2 GLY A 45 10.452 -3.136 -8.427 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.445 -4.496 -8.884 1.00 0.00 H new ATOM 670 N PRO A 46 11.419 -3.676 -10.764 1.00 0.00 N ATOM 671 CA PRO A 46 12.031 -3.612 -12.094 1.00 0.00 C ATOM 672 C PRO A 46 11.472 -4.668 -13.041 1.00 0.00 C ATOM 673 O PRO A 46 11.525 -4.511 -14.261 1.00 0.00 O ATOM 674 CB PRO A 46 13.514 -3.876 -11.814 1.00 0.00 C ATOM 675 CG PRO A 46 13.527 -4.659 -10.547 1.00 0.00 C ATOM 676 CD PRO A 46 12.361 -4.160 -9.740 1.00 0.00 C ATOM 0 HA PRO A 46 11.838 -2.659 -12.586 1.00 0.00 H new ATOM 0 HB2 PRO A 46 13.978 -4.433 -12.628 1.00 0.00 H new ATOM 0 HB3 PRO A 46 14.069 -2.944 -11.709 1.00 0.00 H new ATOM 0 HG2 PRO A 46 13.435 -5.727 -10.747 1.00 0.00 H new ATOM 0 HG3 PRO A 46 14.464 -4.515 -10.009 1.00 0.00 H new ATOM 0 HD2 PRO A 46 11.923 -4.953 -9.134 1.00 0.00 H new ATOM 0 HD3 PRO A 46 12.656 -3.363 -9.057 1.00 0.00 H new ATOM 684 N SER A 47 10.937 -5.743 -12.472 1.00 0.00 N ATOM 685 CA SER A 47 10.370 -6.827 -13.266 1.00 0.00 C ATOM 686 C SER A 47 11.259 -7.142 -14.466 1.00 0.00 C ATOM 687 O SER A 47 10.770 -7.363 -15.574 1.00 0.00 O ATOM 688 CB SER A 47 8.965 -6.457 -13.742 1.00 0.00 C ATOM 689 OG SER A 47 8.994 -5.320 -14.587 1.00 0.00 O ATOM 0 H SER A 47 10.884 -5.887 -11.464 1.00 0.00 H new ATOM 0 HA SER A 47 10.310 -7.714 -12.636 1.00 0.00 H new ATOM 0 HB2 SER A 47 8.525 -7.299 -14.276 1.00 0.00 H new ATOM 0 HB3 SER A 47 8.327 -6.258 -12.881 1.00 0.00 H new ATOM 0 HG SER A 47 9.923 -5.096 -14.803 1.00 0.00 H new ATOM 695 N SER A 48 12.568 -7.162 -14.236 1.00 0.00 N ATOM 696 CA SER A 48 13.527 -7.447 -15.297 1.00 0.00 C ATOM 697 C SER A 48 13.570 -8.940 -15.604 1.00 0.00 C ATOM 698 O SER A 48 13.307 -9.362 -16.729 1.00 0.00 O ATOM 699 CB SER A 48 14.920 -6.955 -14.900 1.00 0.00 C ATOM 700 OG SER A 48 15.873 -7.259 -15.904 1.00 0.00 O ATOM 0 H SER A 48 12.989 -6.984 -13.324 1.00 0.00 H new ATOM 0 HA SER A 48 13.206 -6.919 -16.195 1.00 0.00 H new ATOM 0 HB2 SER A 48 14.895 -5.878 -14.732 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.218 -7.417 -13.959 1.00 0.00 H new ATOM 0 HG SER A 48 16.755 -6.933 -15.627 1.00 0.00 H new ATOM 706 N GLY A 49 13.903 -9.736 -14.593 1.00 0.00 N ATOM 707 CA GLY A 49 13.975 -11.174 -14.773 1.00 0.00 C ATOM 708 C GLY A 49 15.401 -11.669 -14.919 1.00 0.00 C ATOM 709 O GLY A 49 16.055 -11.412 -15.929 1.00 0.00 O ATOM 0 H GLY A 49 14.124 -9.411 -13.652 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.508 -11.668 -13.921 1.00 0.00 H new ATOM 0 HA3 GLY A 49 13.403 -11.456 -15.657 1.00 0.00 H new TER 713 GLY A 49