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 92:sc= 1.21 USER MOD Set 1.2: A 35 THR OG1 : rot 180:sc= 0.855 USER MOD Set 1.3: A 37 HIS :FLIP no HD1:sc= -2.37! C(o=-1.9!,f=-0.31!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ -122:sc=-0.00125 (180deg=-0.484) USER MOD Set 2.2: A 28 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 17 SER OG : rot 20:sc= 0.497! USER MOD Set 3.2: A 31 HIS : no HD1:sc= -0.268 X(o=0.23,f=0.46) 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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 154:sc= -0.317 (180deg=-1.26!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0.322 K(o=0.32,f=-3!) USER MOD Single : A 34 ASN : amide:sc= -0.353 X(o=-0.35,f=-0.7) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00685 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -9.62! C(o=-9.6!,f=-16!) USER MOD Single : A 44 SER OG : rot 28:sc= 0.477 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.899 -11.767 -14.581 1.00 0.00 N ATOM 2 CA GLY A 1 -17.328 -10.429 -14.943 1.00 0.00 C ATOM 3 C GLY A 1 -16.169 -9.457 -15.048 1.00 0.00 C ATOM 4 O GLY A 1 -15.152 -9.759 -15.673 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.727 -12.393 -14.522 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.243 -12.128 -15.302 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.419 -11.740 -13.659 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.855 -10.465 -15.896 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.037 -10.065 -14.200 1.00 0.00 H new ATOM 8 N SER A 2 -16.322 -8.288 -14.437 1.00 0.00 N ATOM 9 CA SER A 2 -15.282 -7.266 -14.469 1.00 0.00 C ATOM 10 C SER A 2 -14.517 -7.227 -13.150 1.00 0.00 C ATOM 11 O SER A 2 -15.095 -6.970 -12.093 1.00 0.00 O ATOM 12 CB SER A 2 -15.893 -5.894 -14.759 1.00 0.00 C ATOM 13 OG SER A 2 -16.654 -5.916 -15.954 1.00 0.00 O ATOM 0 H SER A 2 -17.156 -8.024 -13.913 1.00 0.00 H new ATOM 0 HA SER A 2 -14.583 -7.520 -15.266 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.527 -5.592 -13.926 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.101 -5.150 -14.843 1.00 0.00 H new ATOM 0 HG SER A 2 -17.035 -5.028 -16.116 1.00 0.00 H new ATOM 19 N SER A 3 -13.215 -7.485 -13.219 1.00 0.00 N ATOM 20 CA SER A 3 -12.372 -7.483 -12.030 1.00 0.00 C ATOM 21 C SER A 3 -11.205 -6.514 -12.194 1.00 0.00 C ATOM 22 O SER A 3 -10.223 -6.814 -12.872 1.00 0.00 O ATOM 23 CB SER A 3 -11.844 -8.891 -11.752 1.00 0.00 C ATOM 24 OG SER A 3 -10.947 -8.893 -10.654 1.00 0.00 O ATOM 0 H SER A 3 -12.721 -7.698 -14.086 1.00 0.00 H new ATOM 0 HA SER A 3 -12.978 -7.156 -11.185 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.678 -9.561 -11.545 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.339 -9.275 -12.638 1.00 0.00 H new ATOM 0 HG SER A 3 -10.625 -9.805 -10.496 1.00 0.00 H new ATOM 30 N GLY A 4 -11.320 -5.348 -11.566 1.00 0.00 N ATOM 31 CA GLY A 4 -10.268 -4.350 -11.653 1.00 0.00 C ATOM 32 C GLY A 4 -8.916 -4.897 -11.241 1.00 0.00 C ATOM 33 O GLY A 4 -8.833 -5.856 -10.474 1.00 0.00 O ATOM 0 H GLY A 4 -12.123 -5.076 -10.998 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.209 -3.976 -12.675 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.522 -3.502 -11.018 1.00 0.00 H new ATOM 37 N SER A 5 -7.852 -4.285 -11.753 1.00 0.00 N ATOM 38 CA SER A 5 -6.496 -4.719 -11.438 1.00 0.00 C ATOM 39 C SER A 5 -5.900 -3.872 -10.319 1.00 0.00 C ATOM 40 O SER A 5 -5.513 -4.390 -9.271 1.00 0.00 O ATOM 41 CB SER A 5 -5.610 -4.638 -12.682 1.00 0.00 C ATOM 42 OG SER A 5 -4.284 -5.045 -12.391 1.00 0.00 O ATOM 0 H SER A 5 -7.903 -3.488 -12.387 1.00 0.00 H new ATOM 0 HA SER A 5 -6.542 -5.754 -11.100 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.023 -5.270 -13.468 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.605 -3.617 -13.063 1.00 0.00 H new ATOM 0 HG SER A 5 -3.738 -4.986 -13.203 1.00 0.00 H new ATOM 48 N SER A 6 -5.831 -2.564 -10.548 1.00 0.00 N ATOM 49 CA SER A 6 -5.279 -1.644 -9.561 1.00 0.00 C ATOM 50 C SER A 6 -5.680 -2.056 -8.149 1.00 0.00 C ATOM 51 O SER A 6 -6.862 -2.080 -7.808 1.00 0.00 O ATOM 52 CB SER A 6 -5.756 -0.217 -9.842 1.00 0.00 C ATOM 53 OG SER A 6 -5.140 0.306 -11.007 1.00 0.00 O ATOM 0 H SER A 6 -6.150 -2.118 -11.408 1.00 0.00 H new ATOM 0 HA SER A 6 -4.192 -1.679 -9.636 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.839 -0.210 -9.965 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.528 0.421 -8.988 1.00 0.00 H new ATOM 0 HG SER A 6 -5.462 1.218 -11.166 1.00 0.00 H new ATOM 59 N GLY A 7 -4.685 -2.381 -7.328 1.00 0.00 N ATOM 60 CA GLY A 7 -4.954 -2.789 -5.962 1.00 0.00 C ATOM 61 C GLY A 7 -5.372 -4.243 -5.862 1.00 0.00 C ATOM 62 O GLY A 7 -6.539 -4.543 -5.616 1.00 0.00 O ATOM 0 H GLY A 7 -3.698 -2.369 -7.585 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.062 -2.628 -5.356 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.740 -2.159 -5.546 1.00 0.00 H new ATOM 66 N GLU A 8 -4.417 -5.147 -6.056 1.00 0.00 N ATOM 67 CA GLU A 8 -4.695 -6.577 -5.990 1.00 0.00 C ATOM 68 C GLU A 8 -4.610 -7.082 -4.552 1.00 0.00 C ATOM 69 O GLU A 8 -4.359 -8.262 -4.310 1.00 0.00 O ATOM 70 CB GLU A 8 -3.714 -7.352 -6.871 1.00 0.00 C ATOM 71 CG GLU A 8 -3.490 -6.718 -8.234 1.00 0.00 C ATOM 72 CD GLU A 8 -2.634 -7.578 -9.143 1.00 0.00 C ATOM 73 OE1 GLU A 8 -1.417 -7.685 -8.884 1.00 0.00 O ATOM 74 OE2 GLU A 8 -3.179 -8.143 -10.114 1.00 0.00 O ATOM 0 H GLU A 8 -3.445 -4.915 -6.260 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.709 -6.740 -6.356 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.758 -7.430 -6.354 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.086 -8.367 -7.008 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.454 -6.540 -8.711 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.014 -5.746 -8.105 1.00 0.00 H new ATOM 81 N ASP A 9 -4.820 -6.177 -3.601 1.00 0.00 N ATOM 82 CA ASP A 9 -4.768 -6.528 -2.186 1.00 0.00 C ATOM 83 C ASP A 9 -3.641 -7.520 -1.914 1.00 0.00 C ATOM 84 O ASP A 9 -3.766 -8.398 -1.059 1.00 0.00 O ATOM 85 CB ASP A 9 -6.105 -7.121 -1.737 1.00 0.00 C ATOM 86 CG ASP A 9 -6.116 -7.469 -0.261 1.00 0.00 C ATOM 87 OD1 ASP A 9 -6.082 -6.538 0.569 1.00 0.00 O ATOM 88 OD2 ASP A 9 -6.161 -8.674 0.062 1.00 0.00 O ATOM 0 H ASP A 9 -5.028 -5.195 -3.785 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.573 -5.619 -1.618 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.904 -6.409 -1.946 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.316 -8.017 -2.320 1.00 0.00 H new ATOM 93 N LEU A 10 -2.542 -7.374 -2.647 1.00 0.00 N ATOM 94 CA LEU A 10 -1.393 -8.258 -2.486 1.00 0.00 C ATOM 95 C LEU A 10 -1.081 -8.481 -1.009 1.00 0.00 C ATOM 96 O LEU A 10 -1.423 -7.671 -0.147 1.00 0.00 O ATOM 97 CB LEU A 10 -0.170 -7.671 -3.193 1.00 0.00 C ATOM 98 CG LEU A 10 -0.122 -7.852 -4.711 1.00 0.00 C ATOM 99 CD1 LEU A 10 1.240 -7.450 -5.254 1.00 0.00 C ATOM 100 CD2 LEU A 10 -0.445 -9.290 -5.087 1.00 0.00 C ATOM 0 H LEU A 10 -2.423 -6.652 -3.358 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.639 -9.219 -2.937 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.125 -6.604 -2.973 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.724 -8.123 -2.765 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.874 -7.203 -5.159 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.255 -7.586 -6.335 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.432 -6.404 -5.017 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.011 -8.072 -4.800 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.406 -9.400 -6.171 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.283 -9.958 -4.628 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.444 -9.543 -4.732 1.00 0.00 H new ATOM 112 N PRO A 11 -0.413 -9.605 -0.708 1.00 0.00 N ATOM 113 CA PRO A 11 -0.038 -9.960 0.663 1.00 0.00 C ATOM 114 C PRO A 11 1.051 -9.048 1.221 1.00 0.00 C ATOM 115 O PRO A 11 2.232 -9.397 1.212 1.00 0.00 O ATOM 116 CB PRO A 11 0.483 -11.393 0.529 1.00 0.00 C ATOM 117 CG PRO A 11 0.944 -11.499 -0.883 1.00 0.00 C ATOM 118 CD PRO A 11 0.027 -10.615 -1.685 1.00 0.00 C ATOM 0 HA PRO A 11 -0.875 -9.859 1.353 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.298 -11.585 1.227 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.299 -12.120 0.745 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.981 -11.177 -0.980 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.897 -12.530 -1.233 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.545 -10.159 -2.529 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.815 -11.174 -2.092 1.00 0.00 H new ATOM 126 N LEU A 12 0.645 -7.879 1.705 1.00 0.00 N ATOM 127 CA LEU A 12 1.586 -6.917 2.268 1.00 0.00 C ATOM 128 C LEU A 12 2.583 -7.607 3.195 1.00 0.00 C ATOM 129 O LEU A 12 2.250 -8.552 3.911 1.00 0.00 O ATOM 130 CB LEU A 12 0.834 -5.825 3.032 1.00 0.00 C ATOM 131 CG LEU A 12 0.068 -4.815 2.177 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.839 -3.959 3.046 1.00 0.00 C ATOM 133 CD2 LEU A 12 1.033 -3.942 1.390 1.00 0.00 C ATOM 0 H LEU A 12 -0.328 -7.575 1.719 1.00 0.00 H new ATOM 0 HA LEU A 12 2.138 -6.463 1.445 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.129 -6.304 3.712 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.550 -5.281 3.647 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.553 -5.365 1.470 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.376 -3.246 2.420 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.554 -4.597 3.565 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.238 -3.419 3.777 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.470 -3.229 0.787 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.681 -3.402 2.080 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.641 -4.569 0.737 1.00 0.00 H new ATOM 145 N PRO A 13 3.833 -7.124 3.184 1.00 0.00 N ATOM 146 CA PRO A 13 4.903 -7.677 4.020 1.00 0.00 C ATOM 147 C PRO A 13 4.695 -7.378 5.500 1.00 0.00 C ATOM 148 O PRO A 13 3.851 -6.567 5.882 1.00 0.00 O ATOM 149 CB PRO A 13 6.159 -6.971 3.503 1.00 0.00 C ATOM 150 CG PRO A 13 5.662 -5.694 2.917 1.00 0.00 C ATOM 151 CD PRO A 13 4.300 -5.999 2.356 1.00 0.00 C ATOM 0 HA PRO A 13 4.951 -8.764 3.954 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.870 -6.787 4.309 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.674 -7.575 2.756 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.606 -4.912 3.675 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.334 -5.335 2.137 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.633 -5.140 2.432 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.351 -6.270 1.302 1.00 0.00 H new ATOM 159 N PRO A 14 5.483 -8.047 6.356 1.00 0.00 N ATOM 160 CA PRO A 14 5.403 -7.868 7.809 1.00 0.00 C ATOM 161 C PRO A 14 5.915 -6.502 8.253 1.00 0.00 C ATOM 162 O PRO A 14 7.115 -6.233 8.210 1.00 0.00 O ATOM 163 CB PRO A 14 6.306 -8.979 8.352 1.00 0.00 C ATOM 164 CG PRO A 14 7.267 -9.260 7.250 1.00 0.00 C ATOM 165 CD PRO A 14 6.509 -9.029 5.971 1.00 0.00 C ATOM 0 HA PRO A 14 4.376 -7.918 8.171 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.824 -8.661 9.257 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.729 -9.867 8.610 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.136 -8.604 7.313 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.636 -10.284 7.306 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.157 -8.645 5.183 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.063 -9.950 5.596 1.00 0.00 H new ATOM 173 N GLY A 15 4.996 -5.641 8.681 1.00 0.00 N ATOM 174 CA GLY A 15 5.374 -4.313 9.127 1.00 0.00 C ATOM 175 C GLY A 15 4.612 -3.220 8.404 1.00 0.00 C ATOM 176 O GLY A 15 4.611 -2.067 8.835 1.00 0.00 O ATOM 0 H GLY A 15 3.997 -5.840 8.727 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.195 -4.228 10.199 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.443 -4.171 8.970 1.00 0.00 H new ATOM 180 N TRP A 16 3.965 -3.581 7.303 1.00 0.00 N ATOM 181 CA TRP A 16 3.199 -2.621 6.517 1.00 0.00 C ATOM 182 C TRP A 16 1.728 -2.639 6.922 1.00 0.00 C ATOM 183 O TRP A 16 1.230 -3.637 7.441 1.00 0.00 O ATOM 184 CB TRP A 16 3.334 -2.927 5.025 1.00 0.00 C ATOM 185 CG TRP A 16 4.638 -2.475 4.442 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.886 -2.894 4.802 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.821 -1.513 3.397 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.835 -2.251 4.043 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.208 -1.400 3.174 1.00 0.00 C ATOM 190 CE3 TRP A 16 3.949 -0.739 2.626 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.739 -0.543 2.213 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.478 0.111 1.674 1.00 0.00 C ATOM 193 CH2 TRP A 16 5.862 0.203 1.474 1.00 0.00 C ATOM 0 H TRP A 16 3.955 -4.532 6.934 1.00 0.00 H new ATOM 0 HA TRP A 16 3.600 -1.626 6.713 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.228 -4.001 4.871 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.517 -2.445 4.487 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.097 -3.623 5.570 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.843 -2.386 4.116 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.881 -0.804 2.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.805 -0.470 2.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.814 0.715 1.074 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.244 0.877 0.721 1.00 0.00 H new ATOM 204 N SER A 17 1.039 -1.529 6.679 1.00 0.00 N ATOM 205 CA SER A 17 -0.374 -1.416 7.020 1.00 0.00 C ATOM 206 C SER A 17 -1.077 -0.420 6.103 1.00 0.00 C ATOM 207 O SER A 17 -0.670 0.737 5.995 1.00 0.00 O ATOM 208 CB SER A 17 -0.535 -0.985 8.480 1.00 0.00 C ATOM 209 OG SER A 17 -0.333 0.411 8.623 1.00 0.00 O ATOM 0 H SER A 17 1.436 -0.695 6.247 1.00 0.00 H new ATOM 0 HA SER A 17 -0.834 -2.395 6.884 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.532 -1.250 8.833 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.178 -1.525 9.103 1.00 0.00 H new ATOM 0 HG SER A 17 -0.449 0.849 7.754 1.00 0.00 H new ATOM 215 N VAL A 18 -2.137 -0.879 5.444 1.00 0.00 N ATOM 216 CA VAL A 18 -2.898 -0.029 4.536 1.00 0.00 C ATOM 217 C VAL A 18 -4.055 0.650 5.260 1.00 0.00 C ATOM 218 O VAL A 18 -4.624 0.096 6.201 1.00 0.00 O ATOM 219 CB VAL A 18 -3.454 -0.834 3.347 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.581 -1.749 3.801 1.00 0.00 C ATOM 221 CG2 VAL A 18 -3.927 0.100 2.244 1.00 0.00 C ATOM 0 H VAL A 18 -2.488 -1.834 5.522 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.211 0.730 4.162 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.653 -1.455 2.946 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.961 -2.310 2.947 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.206 -2.443 4.553 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.385 -1.151 4.229 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.317 -0.487 1.412 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.713 0.749 2.629 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.091 0.708 1.899 1.00 0.00 H new ATOM 231 N ASP A 19 -4.399 1.854 4.815 1.00 0.00 N ATOM 232 CA ASP A 19 -5.490 2.610 5.419 1.00 0.00 C ATOM 233 C ASP A 19 -6.132 3.547 4.401 1.00 0.00 C ATOM 234 O ASP A 19 -5.453 4.090 3.530 1.00 0.00 O ATOM 235 CB ASP A 19 -4.981 3.410 6.619 1.00 0.00 C ATOM 236 CG ASP A 19 -6.054 3.628 7.668 1.00 0.00 C ATOM 237 OD1 ASP A 19 -6.514 2.631 8.263 1.00 0.00 O ATOM 238 OD2 ASP A 19 -6.433 4.796 7.894 1.00 0.00 O ATOM 0 H ASP A 19 -3.938 2.327 4.038 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.245 1.902 5.759 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.138 2.886 7.070 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -4.610 4.376 6.277 1.00 0.00 H new ATOM 243 N TRP A 20 -7.442 3.730 4.517 1.00 0.00 N ATOM 244 CA TRP A 20 -8.175 4.601 3.606 1.00 0.00 C ATOM 245 C TRP A 20 -8.394 5.976 4.226 1.00 0.00 C ATOM 246 O TRP A 20 -8.895 6.093 5.344 1.00 0.00 O ATOM 247 CB TRP A 20 -9.521 3.972 3.239 1.00 0.00 C ATOM 248 CG TRP A 20 -9.395 2.782 2.337 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.404 2.784 0.971 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.241 1.417 2.737 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.267 1.502 0.498 1.00 0.00 N ATOM 252 CE2 TRP A 20 -9.163 0.644 1.561 1.00 0.00 C ATOM 253 CE3 TRP A 20 -9.159 0.771 3.973 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -9.009 -0.740 1.589 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -9.007 -0.603 3.999 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.933 -1.345 2.813 1.00 0.00 C ATOM 0 H TRP A 20 -8.018 3.287 5.233 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.580 4.722 2.701 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -10.035 3.673 4.152 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.144 4.723 2.753 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.504 3.664 0.354 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.246 1.232 -0.485 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.213 1.335 4.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.952 -1.315 0.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.944 -1.113 4.949 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.813 -2.417 2.866 1.00 0.00 H new ATOM 267 N THR A 21 -8.016 7.019 3.491 1.00 0.00 N ATOM 268 CA THR A 21 -8.171 8.387 3.970 1.00 0.00 C ATOM 269 C THR A 21 -9.608 8.868 3.803 1.00 0.00 C ATOM 270 O THR A 21 -10.410 8.232 3.121 1.00 0.00 O ATOM 271 CB THR A 21 -7.229 9.352 3.226 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.594 9.425 1.843 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.782 8.899 3.350 1.00 0.00 C ATOM 0 H THR A 21 -7.601 6.942 2.563 1.00 0.00 H new ATOM 0 HA THR A 21 -7.913 8.383 5.029 1.00 0.00 H new ATOM 0 HB THR A 21 -7.325 10.339 3.679 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.991 10.042 1.378 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.136 9.596 2.817 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.498 8.873 4.402 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.674 7.903 2.920 1.00 0.00 H new ATOM 281 N MET A 22 -9.925 9.995 4.431 1.00 0.00 N ATOM 282 CA MET A 22 -11.266 10.563 4.350 1.00 0.00 C ATOM 283 C MET A 22 -11.757 10.595 2.906 1.00 0.00 C ATOM 284 O MET A 22 -12.818 10.054 2.589 1.00 0.00 O ATOM 285 CB MET A 22 -11.282 11.976 4.938 1.00 0.00 C ATOM 286 CG MET A 22 -12.616 12.363 5.554 1.00 0.00 C ATOM 287 SD MET A 22 -12.919 11.540 7.129 1.00 0.00 S ATOM 288 CE MET A 22 -11.523 12.119 8.088 1.00 0.00 C ATOM 0 H MET A 22 -9.272 10.533 5.001 1.00 0.00 H new ATOM 0 HA MET A 22 -11.937 9.929 4.929 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.504 12.053 5.698 1.00 0.00 H new ATOM 0 HB3 MET A 22 -11.033 12.690 4.153 1.00 0.00 H new ATOM 0 HG2 MET A 22 -12.644 13.443 5.701 1.00 0.00 H new ATOM 0 HG3 MET A 22 -13.418 12.115 4.859 1.00 0.00 H new ATOM 0 HE1 MET A 22 -11.778 12.104 9.148 1.00 0.00 H new ATOM 0 HE2 MET A 22 -10.666 11.469 7.912 1.00 0.00 H new ATOM 0 HE3 MET A 22 -11.274 13.137 7.790 1.00 0.00 H new ATOM 298 N ARG A 23 -10.981 11.230 2.035 1.00 0.00 N ATOM 299 CA ARG A 23 -11.338 11.333 0.625 1.00 0.00 C ATOM 300 C ARG A 23 -11.768 9.978 0.074 1.00 0.00 C ATOM 301 O ARG A 23 -12.747 9.878 -0.664 1.00 0.00 O ATOM 302 CB ARG A 23 -10.157 11.874 -0.184 1.00 0.00 C ATOM 303 CG ARG A 23 -10.573 12.645 -1.425 1.00 0.00 C ATOM 304 CD ARG A 23 -10.940 14.083 -1.092 1.00 0.00 C ATOM 305 NE ARG A 23 -11.769 14.691 -2.129 1.00 0.00 N ATOM 306 CZ ARG A 23 -12.552 15.744 -1.922 1.00 0.00 C ATOM 307 NH1 ARG A 23 -12.613 16.302 -0.721 1.00 0.00 N ATOM 308 NH2 ARG A 23 -13.277 16.240 -2.916 1.00 0.00 N ATOM 0 H ARG A 23 -10.100 11.682 2.281 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.176 12.024 0.537 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.558 12.524 0.454 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.519 11.042 -0.480 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.760 12.635 -2.150 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.424 12.151 -1.893 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.472 14.110 -0.141 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.030 14.669 -0.966 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.746 14.285 -3.064 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.058 15.923 0.046 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.215 17.110 -0.564 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.234 15.813 -3.841 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.878 17.049 -2.755 1.00 0.00 H new ATOM 322 N GLY A 24 -11.027 8.934 0.437 1.00 0.00 N ATOM 323 CA GLY A 24 -11.347 7.599 -0.032 1.00 0.00 C ATOM 324 C GLY A 24 -10.213 6.974 -0.821 1.00 0.00 C ATOM 325 O GLY A 24 -10.447 6.191 -1.742 1.00 0.00 O ATOM 0 H GLY A 24 -10.212 8.990 1.047 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.584 6.964 0.822 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.240 7.641 -0.656 1.00 0.00 H new ATOM 329 N ARG A 25 -8.982 7.323 -0.463 1.00 0.00 N ATOM 330 CA ARG A 25 -7.808 6.794 -1.147 1.00 0.00 C ATOM 331 C ARG A 25 -7.108 5.743 -0.290 1.00 0.00 C ATOM 332 O ARG A 25 -7.012 5.884 0.930 1.00 0.00 O ATOM 333 CB ARG A 25 -6.834 7.924 -1.484 1.00 0.00 C ATOM 334 CG ARG A 25 -7.230 8.722 -2.715 1.00 0.00 C ATOM 335 CD ARG A 25 -6.547 10.080 -2.742 1.00 0.00 C ATOM 336 NE ARG A 25 -6.779 10.784 -4.000 1.00 0.00 N ATOM 337 CZ ARG A 25 -6.716 12.105 -4.126 1.00 0.00 C ATOM 338 NH1 ARG A 25 -6.429 12.862 -3.075 1.00 0.00 N ATOM 339 NH2 ARG A 25 -6.939 12.673 -5.305 1.00 0.00 N ATOM 0 H ARG A 25 -8.771 7.970 0.297 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.139 6.323 -2.072 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.764 8.599 -0.631 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.841 7.502 -1.639 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.966 8.163 -3.613 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.311 8.857 -2.730 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.914 10.687 -1.914 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.475 9.950 -2.592 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.002 10.231 -4.828 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.256 12.430 -2.167 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.381 13.876 -3.175 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.159 12.095 -6.116 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.890 13.687 -5.400 1.00 0.00 H new ATOM 353 N LYS A 26 -6.620 4.690 -0.936 1.00 0.00 N ATOM 354 CA LYS A 26 -5.927 3.614 -0.235 1.00 0.00 C ATOM 355 C LYS A 26 -4.417 3.823 -0.277 1.00 0.00 C ATOM 356 O LYS A 26 -3.813 3.842 -1.351 1.00 0.00 O ATOM 357 CB LYS A 26 -6.285 2.261 -0.854 1.00 0.00 C ATOM 358 CG LYS A 26 -5.664 1.079 -0.130 1.00 0.00 C ATOM 359 CD LYS A 26 -5.684 -0.174 -0.991 1.00 0.00 C ATOM 360 CE LYS A 26 -5.780 -1.432 -0.140 1.00 0.00 C ATOM 361 NZ LYS A 26 -5.112 -2.593 -0.791 1.00 0.00 N ATOM 0 H LYS A 26 -6.691 4.558 -1.945 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.248 3.625 0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.369 2.147 -0.856 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.962 2.250 -1.895 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.636 1.318 0.144 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.206 0.893 0.797 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.530 -0.132 -1.677 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.781 -0.213 -1.600 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.323 -1.249 0.833 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.828 -1.670 0.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.799 -3.364 -0.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.743 -2.305 -1.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.327 -2.922 -0.193 1.00 0.00 H new ATOM 375 N TYR A 27 -3.812 3.975 0.896 1.00 0.00 N ATOM 376 CA TYR A 27 -2.372 4.182 0.992 1.00 0.00 C ATOM 377 C TYR A 27 -1.743 3.189 1.964 1.00 0.00 C ATOM 378 O TYR A 27 -2.322 2.866 3.001 1.00 0.00 O ATOM 379 CB TYR A 27 -2.071 5.612 1.441 1.00 0.00 C ATOM 380 CG TYR A 27 -2.415 5.879 2.888 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.736 6.023 3.293 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.419 5.986 3.852 1.00 0.00 C ATOM 383 CE1 TYR A 27 -4.055 6.266 4.615 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.729 6.227 5.175 1.00 0.00 C ATOM 385 CZ TYR A 27 -3.048 6.367 5.553 1.00 0.00 C ATOM 386 OH TYR A 27 -3.361 6.609 6.871 1.00 0.00 O ATOM 0 H TYR A 27 -4.297 3.959 1.793 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.940 4.019 0.005 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.012 5.817 1.285 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.627 6.306 0.810 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.527 5.944 2.562 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.385 5.879 3.560 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.087 6.376 4.913 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.942 6.306 5.911 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.537 6.650 7.401 1.00 0.00 H new ATOM 396 N TYR A 28 -0.553 2.707 1.620 1.00 0.00 N ATOM 397 CA TYR A 28 0.155 1.749 2.460 1.00 0.00 C ATOM 398 C TYR A 28 1.206 2.448 3.316 1.00 0.00 C ATOM 399 O TYR A 28 1.973 3.277 2.824 1.00 0.00 O ATOM 400 CB TYR A 28 0.817 0.675 1.597 1.00 0.00 C ATOM 401 CG TYR A 28 -0.044 0.207 0.445 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.039 -0.743 0.636 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.137 0.717 -0.835 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.827 -1.174 -0.413 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.647 0.294 -1.890 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.628 -0.652 -1.674 1.00 0.00 C ATOM 407 OH TYR A 28 -2.411 -1.077 -2.722 1.00 0.00 O ATOM 0 H TYR A 28 -0.059 2.964 0.765 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.572 1.278 3.122 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.755 1.065 1.203 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.066 -0.181 2.224 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.199 -1.152 1.623 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.904 1.457 -1.008 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.595 -1.915 -0.247 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.493 0.701 -2.878 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.143 -0.611 -3.541 1.00 0.00 H new ATOM 417 N ILE A 29 1.236 2.108 4.600 1.00 0.00 N ATOM 418 CA ILE A 29 2.194 2.700 5.525 1.00 0.00 C ATOM 419 C ILE A 29 3.302 1.713 5.877 1.00 0.00 C ATOM 420 O ILE A 29 3.042 0.537 6.131 1.00 0.00 O ATOM 421 CB ILE A 29 1.508 3.168 6.822 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.298 4.045 6.497 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.495 3.923 7.701 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.803 3.963 7.530 1.00 0.00 C ATOM 0 H ILE A 29 0.608 1.425 5.023 1.00 0.00 H new ATOM 0 HA ILE A 29 2.627 3.563 5.020 1.00 0.00 H new ATOM 0 HB ILE A 29 1.161 2.291 7.369 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.624 5.081 6.407 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.103 3.752 5.527 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.995 4.247 8.614 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.329 3.269 7.957 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.869 4.794 7.163 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.628 4.610 7.234 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.157 2.935 7.604 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.419 4.285 8.498 1.00 0.00 H new ATOM 436 N ASP A 30 4.538 2.200 5.891 1.00 0.00 N ATOM 437 CA ASP A 30 5.686 1.362 6.215 1.00 0.00 C ATOM 438 C ASP A 30 6.228 1.694 7.602 1.00 0.00 C ATOM 439 O ASP A 30 6.832 2.747 7.809 1.00 0.00 O ATOM 440 CB ASP A 30 6.788 1.541 5.168 1.00 0.00 C ATOM 441 CG ASP A 30 7.704 0.338 5.079 1.00 0.00 C ATOM 442 OD1 ASP A 30 7.716 -0.471 6.032 1.00 0.00 O ATOM 443 OD2 ASP A 30 8.408 0.202 4.058 1.00 0.00 O ATOM 0 H ASP A 30 4.770 3.171 5.682 1.00 0.00 H new ATOM 0 HA ASP A 30 5.357 0.323 6.212 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.333 1.720 4.194 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.377 2.425 5.413 1.00 0.00 H new ATOM 448 N HIS A 31 6.006 0.788 8.550 1.00 0.00 N ATOM 449 CA HIS A 31 6.470 0.985 9.919 1.00 0.00 C ATOM 450 C HIS A 31 7.950 0.635 10.045 1.00 0.00 C ATOM 451 O HIS A 31 8.616 1.047 10.994 1.00 0.00 O ATOM 452 CB HIS A 31 5.648 0.134 10.887 1.00 0.00 C ATOM 453 CG HIS A 31 4.209 0.541 10.966 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.791 1.722 11.543 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.088 -0.083 10.538 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.475 1.806 11.467 1.00 0.00 C ATOM 457 NE2 HIS A 31 2.023 0.723 10.861 1.00 0.00 N ATOM 0 H HIS A 31 5.508 -0.089 8.395 1.00 0.00 H new ATOM 0 HA HIS A 31 6.340 2.037 10.173 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.706 -0.910 10.579 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.091 0.198 11.881 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.039 -1.038 10.036 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.871 2.621 11.837 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.043 0.518 10.665 1.00 0.00 H new ATOM 465 N ASN A 32 8.457 -0.130 9.084 1.00 0.00 N ATOM 466 CA ASN A 32 9.857 -0.538 9.089 1.00 0.00 C ATOM 467 C ASN A 32 10.762 0.621 8.683 1.00 0.00 C ATOM 468 O ASN A 32 11.849 0.798 9.235 1.00 0.00 O ATOM 469 CB ASN A 32 10.069 -1.721 8.142 1.00 0.00 C ATOM 470 CG ASN A 32 8.932 -2.723 8.206 1.00 0.00 C ATOM 471 OD1 ASN A 32 8.771 -3.434 9.199 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.138 -2.786 7.145 1.00 0.00 N ATOM 0 H ASN A 32 7.919 -0.480 8.291 1.00 0.00 H new ATOM 0 HA ASN A 32 10.117 -0.842 10.103 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.168 -1.352 7.121 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.005 -2.221 8.393 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.357 -3.442 7.130 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.308 -2.178 6.344 1.00 0.00 H new ATOM 479 N THR A 33 10.307 1.408 7.713 1.00 0.00 N ATOM 480 CA THR A 33 11.075 2.550 7.232 1.00 0.00 C ATOM 481 C THR A 33 10.420 3.865 7.641 1.00 0.00 C ATOM 482 O THR A 33 11.051 4.920 7.605 1.00 0.00 O ATOM 483 CB THR A 33 11.227 2.520 5.700 1.00 0.00 C ATOM 484 OG1 THR A 33 9.939 2.606 5.078 1.00 0.00 O ATOM 485 CG2 THR A 33 11.928 1.246 5.251 1.00 0.00 C ATOM 0 H THR A 33 9.410 1.275 7.245 1.00 0.00 H new ATOM 0 HA THR A 33 12.062 2.482 7.689 1.00 0.00 H new ATOM 0 HB THR A 33 11.833 3.375 5.400 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.728 3.545 4.890 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.024 1.247 4.165 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.919 1.197 5.703 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.344 0.380 5.563 1.00 0.00 H new ATOM 493 N ASN A 34 9.151 3.793 8.029 1.00 0.00 N ATOM 494 CA ASN A 34 8.410 4.978 8.445 1.00 0.00 C ATOM 495 C ASN A 34 8.077 5.860 7.245 1.00 0.00 C ATOM 496 O ASN A 34 8.274 7.074 7.279 1.00 0.00 O ATOM 497 CB ASN A 34 9.220 5.777 9.469 1.00 0.00 C ATOM 498 CG ASN A 34 9.862 4.889 10.517 1.00 0.00 C ATOM 499 OD1 ASN A 34 9.295 3.872 10.918 1.00 0.00 O ATOM 500 ND2 ASN A 34 11.052 5.271 10.966 1.00 0.00 N ATOM 0 H ASN A 34 8.614 2.926 8.064 1.00 0.00 H new ATOM 0 HA ASN A 34 7.477 4.651 8.904 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.995 6.344 8.953 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.568 6.500 9.959 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.534 4.714 11.672 1.00 0.00 H new ATOM 0 HD22 ASN A 34 11.484 6.121 10.605 1.00 0.00 H new ATOM 507 N THR A 35 7.570 5.240 6.185 1.00 0.00 N ATOM 508 CA THR A 35 7.209 5.965 4.974 1.00 0.00 C ATOM 509 C THR A 35 5.932 5.407 4.357 1.00 0.00 C ATOM 510 O THR A 35 5.598 4.236 4.548 1.00 0.00 O ATOM 511 CB THR A 35 8.338 5.910 3.928 1.00 0.00 C ATOM 512 OG1 THR A 35 8.804 4.564 3.782 1.00 0.00 O ATOM 513 CG2 THR A 35 9.495 6.812 4.331 1.00 0.00 C ATOM 0 H THR A 35 7.400 4.235 6.141 1.00 0.00 H new ATOM 0 HA THR A 35 7.044 7.002 5.266 1.00 0.00 H new ATOM 0 HB THR A 35 7.939 6.262 2.977 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.521 4.537 3.114 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.280 6.756 3.577 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.143 7.840 4.413 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.892 6.487 5.293 1.00 0.00 H new ATOM 521 N THR A 36 5.220 6.249 3.615 1.00 0.00 N ATOM 522 CA THR A 36 3.978 5.839 2.970 1.00 0.00 C ATOM 523 C THR A 36 4.167 5.682 1.466 1.00 0.00 C ATOM 524 O THR A 36 5.077 6.268 0.879 1.00 0.00 O ATOM 525 CB THR A 36 2.848 6.852 3.231 1.00 0.00 C ATOM 526 OG1 THR A 36 3.360 8.188 3.154 1.00 0.00 O ATOM 527 CG2 THR A 36 2.222 6.624 4.599 1.00 0.00 C ATOM 0 H THR A 36 5.482 7.220 3.445 1.00 0.00 H new ATOM 0 HA THR A 36 3.700 4.877 3.401 1.00 0.00 H new ATOM 0 HB THR A 36 2.081 6.711 2.469 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.635 8.826 3.319 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.426 7.351 4.761 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.808 5.617 4.646 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.983 6.740 5.371 1.00 0.00 H new ATOM 535 N HIS A 37 3.301 4.886 0.846 1.00 0.00 N ATOM 536 CA HIS A 37 3.371 4.653 -0.592 1.00 0.00 C ATOM 537 C HIS A 37 1.975 4.489 -1.185 1.00 0.00 C ATOM 538 O HIS A 37 1.195 3.649 -0.736 1.00 0.00 O ATOM 539 CB HIS A 37 4.213 3.411 -0.887 1.00 0.00 C ATOM 540 CG HIS A 37 5.542 3.410 -0.198 1.00 0.00 C ATOM 541 ND1 HIS A 37 5.857 3.447 1.117 1.00 0.00 N flip ATOM 542 CD2 HIS A 37 6.742 3.372 -0.877 1.00 0.00 C flip ATOM 543 CE1 HIS A 37 7.228 3.428 1.208 1.00 0.00 C flip ATOM 544 NE2 HIS A 37 7.737 3.382 -0.009 1.00 0.00 N flip ATOM 0 H HIS A 37 2.543 4.392 1.317 1.00 0.00 H new ATOM 0 HA HIS A 37 3.842 5.521 -1.054 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.656 2.524 -0.585 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.371 3.337 -1.963 1.00 0.00 H new ATOM 0 HD2 HIS A 37 6.851 3.339 -1.951 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.797 3.448 2.126 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.730 3.358 -0.240 1.00 0.00 H new ATOM 552 N TRP A 38 1.667 5.295 -2.193 1.00 0.00 N ATOM 553 CA TRP A 38 0.364 5.240 -2.847 1.00 0.00 C ATOM 554 C TRP A 38 0.129 3.871 -3.476 1.00 0.00 C ATOM 555 O TRP A 38 -0.978 3.335 -3.422 1.00 0.00 O ATOM 556 CB TRP A 38 0.259 6.330 -3.914 1.00 0.00 C ATOM 557 CG TRP A 38 0.085 7.706 -3.343 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.904 8.782 -3.536 1.00 0.00 C ATOM 559 CD2 TRP A 38 -0.971 8.150 -2.486 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.419 9.869 -2.850 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.731 9.508 -2.198 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.099 7.534 -1.935 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.575 10.257 -1.383 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -2.935 8.279 -1.126 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.672 9.628 -0.857 1.00 0.00 C ATOM 0 H TRP A 38 2.302 5.995 -2.576 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.402 5.408 -2.090 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.157 6.312 -4.532 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.583 6.107 -4.569 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.800 8.779 -4.139 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.846 10.795 -2.829 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.313 6.495 -2.138 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.372 11.297 -1.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.808 7.813 -0.693 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.347 10.183 -0.223 1.00 0.00 H new ATOM 576 N SER A 39 1.177 3.311 -4.072 1.00 0.00 N ATOM 577 CA SER A 39 1.082 2.004 -4.714 1.00 0.00 C ATOM 578 C SER A 39 1.663 0.915 -3.819 1.00 0.00 C ATOM 579 O SER A 39 2.415 1.198 -2.886 1.00 0.00 O ATOM 580 CB SER A 39 1.814 2.019 -6.058 1.00 0.00 C ATOM 581 OG SER A 39 1.324 3.055 -6.894 1.00 0.00 O ATOM 0 H SER A 39 2.101 3.741 -4.124 1.00 0.00 H new ATOM 0 HA SER A 39 0.028 1.786 -4.884 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.883 2.156 -5.892 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.689 1.057 -6.555 1.00 0.00 H new ATOM 0 HG SER A 39 1.809 3.045 -7.746 1.00 0.00 H new ATOM 587 N HIS A 40 1.307 -0.333 -4.108 1.00 0.00 N ATOM 588 CA HIS A 40 1.793 -1.467 -3.330 1.00 0.00 C ATOM 589 C HIS A 40 3.309 -1.592 -3.441 1.00 0.00 C ATOM 590 O HIS A 40 3.897 -1.391 -4.503 1.00 0.00 O ATOM 591 CB HIS A 40 1.127 -2.759 -3.802 1.00 0.00 C ATOM 592 CG HIS A 40 0.968 -3.782 -2.720 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.941 -4.710 -2.413 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.056 -4.018 -1.867 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.520 -5.474 -1.421 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.311 -5.075 -1.071 1.00 0.00 N ATOM 0 H HIS A 40 0.684 -0.584 -4.875 1.00 0.00 H new ATOM 0 HA HIS A 40 1.536 -1.296 -2.285 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.146 -2.523 -4.214 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.718 -3.188 -4.612 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -0.989 -3.476 -1.821 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.071 -6.287 -0.972 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.258 -5.485 -0.330 1.00 0.00 H new ATOM 604 N PRO A 41 3.959 -1.932 -2.317 1.00 0.00 N ATOM 605 CA PRO A 41 5.415 -2.092 -2.263 1.00 0.00 C ATOM 606 C PRO A 41 5.892 -3.321 -3.028 1.00 0.00 C ATOM 607 O PRO A 41 7.031 -3.371 -3.495 1.00 0.00 O ATOM 608 CB PRO A 41 5.699 -2.249 -0.766 1.00 0.00 C ATOM 609 CG PRO A 41 4.432 -2.785 -0.195 1.00 0.00 C ATOM 610 CD PRO A 41 3.322 -2.187 -1.015 1.00 0.00 C ATOM 0 HA PRO A 41 5.935 -1.252 -2.724 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.532 -2.930 -0.590 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.966 -1.295 -0.311 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.411 -3.874 -0.245 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.331 -2.512 0.856 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.478 -2.870 -1.108 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.941 -1.269 -0.567 1.00 0.00 H new ATOM 618 N LEU A 42 5.016 -4.311 -3.153 1.00 0.00 N ATOM 619 CA LEU A 42 5.349 -5.543 -3.862 1.00 0.00 C ATOM 620 C LEU A 42 5.069 -5.402 -5.355 1.00 0.00 C ATOM 621 O LEU A 42 5.748 -6.010 -6.182 1.00 0.00 O ATOM 622 CB LEU A 42 4.551 -6.716 -3.289 1.00 0.00 C ATOM 623 CG LEU A 42 4.664 -6.931 -1.781 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.864 -8.153 -1.354 1.00 0.00 C ATOM 625 CD2 LEU A 42 6.123 -7.077 -1.370 1.00 0.00 C ATOM 0 H LEU A 42 4.070 -4.286 -2.773 1.00 0.00 H new ATOM 0 HA LEU A 42 6.413 -5.736 -3.727 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.500 -6.570 -3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.873 -7.628 -3.791 1.00 0.00 H new ATOM 0 HG LEU A 42 4.251 -6.057 -1.277 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.957 -8.290 -0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.815 -8.010 -1.613 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.247 -9.036 -1.866 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.184 -7.229 -0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.562 -7.933 -1.883 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.669 -6.173 -1.640 1.00 0.00 H new ATOM 637 N GLU A 43 4.067 -4.597 -5.692 1.00 0.00 N ATOM 638 CA GLU A 43 3.699 -4.376 -7.085 1.00 0.00 C ATOM 639 C GLU A 43 4.881 -3.827 -7.879 1.00 0.00 C ATOM 640 O GLU A 43 5.320 -4.432 -8.857 1.00 0.00 O ATOM 641 CB GLU A 43 2.516 -3.411 -7.178 1.00 0.00 C ATOM 642 CG GLU A 43 1.163 -4.100 -7.122 1.00 0.00 C ATOM 643 CD GLU A 43 0.840 -4.855 -8.397 1.00 0.00 C ATOM 644 OE1 GLU A 43 1.763 -5.462 -8.977 1.00 0.00 O ATOM 645 OE2 GLU A 43 -0.338 -4.839 -8.812 1.00 0.00 O ATOM 0 H GLU A 43 3.495 -4.087 -5.019 1.00 0.00 H new ATOM 0 HA GLU A 43 3.409 -5.335 -7.513 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.581 -2.690 -6.363 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.589 -2.848 -8.108 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.146 -4.792 -6.280 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.388 -3.356 -6.938 1.00 0.00 H new ATOM 652 N SER A 44 5.391 -2.677 -7.451 1.00 0.00 N ATOM 653 CA SER A 44 6.519 -2.043 -8.124 1.00 0.00 C ATOM 654 C SER A 44 7.781 -2.886 -7.978 1.00 0.00 C ATOM 655 O SER A 44 8.223 -3.176 -6.868 1.00 0.00 O ATOM 656 CB SER A 44 6.758 -0.643 -7.555 1.00 0.00 C ATOM 657 OG SER A 44 7.209 -0.708 -6.213 1.00 0.00 O ATOM 0 H SER A 44 5.041 -2.165 -6.641 1.00 0.00 H new ATOM 0 HA SER A 44 6.279 -1.960 -9.184 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.495 -0.120 -8.165 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.835 -0.065 -7.604 1.00 0.00 H new ATOM 0 HG SER A 44 7.687 -1.551 -6.069 1.00 0.00 H new ATOM 663 N GLY A 45 8.359 -3.277 -9.111 1.00 0.00 N ATOM 664 CA GLY A 45 9.565 -4.083 -9.089 1.00 0.00 C ATOM 665 C GLY A 45 9.867 -4.710 -10.436 1.00 0.00 C ATOM 666 O GLY A 45 8.966 -5.077 -11.190 1.00 0.00 O ATOM 0 H GLY A 45 8.013 -3.049 -10.043 1.00 0.00 H new ATOM 0 HA2 GLY A 45 10.408 -3.463 -8.783 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.460 -4.869 -8.341 1.00 0.00 H new ATOM 670 N PRO A 46 11.164 -4.841 -10.754 1.00 0.00 N ATOM 671 CA PRO A 46 11.613 -5.427 -12.020 1.00 0.00 C ATOM 672 C PRO A 46 11.344 -6.926 -12.092 1.00 0.00 C ATOM 673 O PRO A 46 11.691 -7.583 -13.074 1.00 0.00 O ATOM 674 CB PRO A 46 13.119 -5.153 -12.024 1.00 0.00 C ATOM 675 CG PRO A 46 13.485 -5.034 -10.585 1.00 0.00 C ATOM 676 CD PRO A 46 12.291 -4.426 -9.903 1.00 0.00 C ATOM 0 HA PRO A 46 11.087 -5.002 -12.875 1.00 0.00 H new ATOM 0 HB2 PRO A 46 13.667 -5.962 -12.507 1.00 0.00 H new ATOM 0 HB3 PRO A 46 13.354 -4.239 -12.569 1.00 0.00 H new ATOM 0 HG2 PRO A 46 13.722 -6.010 -10.161 1.00 0.00 H new ATOM 0 HG3 PRO A 46 14.368 -4.408 -10.457 1.00 0.00 H new ATOM 0 HD2 PRO A 46 12.181 -4.793 -8.883 1.00 0.00 H new ATOM 0 HD3 PRO A 46 12.371 -3.341 -9.844 1.00 0.00 H new ATOM 684 N SER A 47 10.722 -7.463 -11.046 1.00 0.00 N ATOM 685 CA SER A 47 10.410 -8.886 -10.989 1.00 0.00 C ATOM 686 C SER A 47 9.242 -9.222 -11.911 1.00 0.00 C ATOM 687 O SER A 47 8.475 -8.344 -12.306 1.00 0.00 O ATOM 688 CB SER A 47 10.078 -9.299 -9.555 1.00 0.00 C ATOM 689 OG SER A 47 8.984 -8.556 -9.049 1.00 0.00 O ATOM 0 H SER A 47 10.424 -6.933 -10.227 1.00 0.00 H new ATOM 0 HA SER A 47 11.287 -9.440 -11.325 1.00 0.00 H new ATOM 0 HB2 SER A 47 9.843 -10.363 -9.525 1.00 0.00 H new ATOM 0 HB3 SER A 47 10.950 -9.147 -8.919 1.00 0.00 H new ATOM 0 HG SER A 47 8.792 -8.841 -8.131 1.00 0.00 H new ATOM 695 N SER A 48 9.112 -10.501 -12.250 1.00 0.00 N ATOM 696 CA SER A 48 8.040 -10.954 -13.128 1.00 0.00 C ATOM 697 C SER A 48 6.675 -10.670 -12.510 1.00 0.00 C ATOM 698 O SER A 48 6.250 -11.349 -11.576 1.00 0.00 O ATOM 699 CB SER A 48 8.183 -12.451 -13.411 1.00 0.00 C ATOM 700 OG SER A 48 7.130 -12.917 -14.238 1.00 0.00 O ATOM 0 H SER A 48 9.736 -11.242 -11.930 1.00 0.00 H new ATOM 0 HA SER A 48 8.116 -10.405 -14.066 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.141 -12.643 -13.894 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.183 -13.003 -12.471 1.00 0.00 H new ATOM 0 HG SER A 48 7.245 -13.876 -14.405 1.00 0.00 H new ATOM 706 N GLY A 49 5.991 -9.660 -13.038 1.00 0.00 N ATOM 707 CA GLY A 49 4.681 -9.301 -12.527 1.00 0.00 C ATOM 708 C GLY A 49 4.534 -7.810 -12.303 1.00 0.00 C ATOM 709 O GLY A 49 5.220 -7.233 -11.459 1.00 0.00 O ATOM 0 H GLY A 49 6.321 -9.083 -13.812 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.917 -9.637 -13.228 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.505 -9.825 -11.588 1.00 0.00 H new TER 713 GLY A 49