USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=17 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 124:sc= 0.0136 USER MOD Set 1.2: A 35 THR OG1 : rot 93:sc= 1.05 USER MOD Set 1.3: A 37 HIS : no HE2:sc= -5.55! C(o=-4.5!,f=-1.8!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.151) USER MOD Set 2.2: A 28 TYR OH : rot 180:sc= 0 USER MOD Set 2.3: A 40 HIS : no HD1:sc= -6.53! C(o=-6.5!,f=-10!) USER MOD Set 3.1: A 17 SER OG : rot -4:sc= 0.46! USER MOD Set 3.2: A 31 HIS : no HD1:sc= -0.334 X(o=0.13,f=0.49) 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= -0.0584 USER MOD Single : A 5 SER OG : rot 37:sc= 0.846 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 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0.211 K(o=0.21,f=-2.4!) USER MOD Single : A 34 ASN : amide:sc= -0.0372 X(o=-0.037,f=-0.48) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00554 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 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 -6.081 10.345 -19.162 1.00 0.00 N ATOM 2 CA GLY A 1 -6.497 9.009 -19.552 1.00 0.00 C ATOM 3 C GLY A 1 -6.860 8.144 -18.362 1.00 0.00 C ATOM 4 O GLY A 1 -7.633 8.557 -17.498 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.844 10.896 -20.011 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.855 10.814 -18.650 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.246 10.282 -18.545 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.355 9.080 -20.221 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.694 8.531 -20.113 1.00 0.00 H new ATOM 8 N SER A 2 -6.302 6.939 -18.317 1.00 0.00 N ATOM 9 CA SER A 2 -6.575 6.010 -17.227 1.00 0.00 C ATOM 10 C SER A 2 -5.367 5.118 -16.957 1.00 0.00 C ATOM 11 O SER A 2 -4.798 4.530 -17.878 1.00 0.00 O ATOM 12 CB SER A 2 -7.796 5.149 -17.556 1.00 0.00 C ATOM 13 OG SER A 2 -8.958 5.947 -17.702 1.00 0.00 O ATOM 0 H SER A 2 -5.658 6.583 -19.023 1.00 0.00 H new ATOM 0 HA SER A 2 -6.782 6.593 -16.329 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.615 4.592 -18.476 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.952 4.416 -16.765 1.00 0.00 H new ATOM 0 HG SER A 2 -9.724 5.374 -17.914 1.00 0.00 H new ATOM 19 N SER A 3 -4.981 5.022 -15.688 1.00 0.00 N ATOM 20 CA SER A 3 -3.838 4.205 -15.297 1.00 0.00 C ATOM 21 C SER A 3 -4.187 2.721 -15.353 1.00 0.00 C ATOM 22 O SER A 3 -3.449 1.919 -15.925 1.00 0.00 O ATOM 23 CB SER A 3 -3.377 4.579 -13.887 1.00 0.00 C ATOM 24 OG SER A 3 -4.419 4.398 -12.944 1.00 0.00 O ATOM 0 H SER A 3 -5.443 5.500 -14.914 1.00 0.00 H new ATOM 0 HA SER A 3 -3.027 4.397 -16.000 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.519 3.967 -13.607 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.046 5.617 -13.873 1.00 0.00 H new ATOM 0 HG SER A 3 -4.098 4.642 -12.051 1.00 0.00 H new ATOM 30 N GLY A 4 -5.319 2.361 -14.754 1.00 0.00 N ATOM 31 CA GLY A 4 -5.747 0.975 -14.745 1.00 0.00 C ATOM 32 C GLY A 4 -6.568 0.628 -13.519 1.00 0.00 C ATOM 33 O GLY A 4 -6.049 0.059 -12.558 1.00 0.00 O ATOM 0 H GLY A 4 -5.947 3.006 -14.275 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.335 0.774 -15.641 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.871 0.328 -14.787 1.00 0.00 H new ATOM 37 N SER A 5 -7.850 0.974 -13.550 1.00 0.00 N ATOM 38 CA SER A 5 -8.743 0.700 -12.431 1.00 0.00 C ATOM 39 C SER A 5 -8.601 -0.744 -11.962 1.00 0.00 C ATOM 40 O SER A 5 -9.034 -1.675 -12.642 1.00 0.00 O ATOM 41 CB SER A 5 -10.194 0.978 -12.827 1.00 0.00 C ATOM 42 OG SER A 5 -10.597 0.149 -13.903 1.00 0.00 O ATOM 0 H SER A 5 -8.294 1.445 -14.338 1.00 0.00 H new ATOM 0 HA SER A 5 -8.465 1.360 -11.609 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.847 0.810 -11.970 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.303 2.025 -13.110 1.00 0.00 H new ATOM 0 HG SER A 5 -10.198 -0.740 -13.798 1.00 0.00 H new ATOM 48 N SER A 6 -7.989 -0.925 -10.796 1.00 0.00 N ATOM 49 CA SER A 6 -7.785 -2.256 -10.237 1.00 0.00 C ATOM 50 C SER A 6 -7.327 -2.171 -8.784 1.00 0.00 C ATOM 51 O SER A 6 -6.548 -1.293 -8.417 1.00 0.00 O ATOM 52 CB SER A 6 -6.754 -3.027 -11.064 1.00 0.00 C ATOM 53 OG SER A 6 -6.766 -4.406 -10.737 1.00 0.00 O ATOM 0 H SER A 6 -7.626 -0.166 -10.220 1.00 0.00 H new ATOM 0 HA SER A 6 -8.737 -2.786 -10.269 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.966 -2.900 -12.126 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.760 -2.617 -10.886 1.00 0.00 H new ATOM 0 HG SER A 6 -6.100 -4.877 -11.280 1.00 0.00 H new ATOM 59 N GLY A 7 -7.818 -3.093 -7.961 1.00 0.00 N ATOM 60 CA GLY A 7 -7.448 -3.105 -6.557 1.00 0.00 C ATOM 61 C GLY A 7 -6.773 -4.400 -6.147 1.00 0.00 C ATOM 62 O GLY A 7 -7.430 -5.322 -5.665 1.00 0.00 O ATOM 0 H GLY A 7 -8.464 -3.831 -8.241 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.778 -2.269 -6.354 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.339 -2.955 -5.948 1.00 0.00 H new ATOM 66 N GLU A 8 -5.460 -4.467 -6.340 1.00 0.00 N ATOM 67 CA GLU A 8 -4.698 -5.660 -5.988 1.00 0.00 C ATOM 68 C GLU A 8 -4.295 -5.634 -4.516 1.00 0.00 C ATOM 69 O GLU A 8 -3.275 -5.048 -4.152 1.00 0.00 O ATOM 70 CB GLU A 8 -3.451 -5.773 -6.868 1.00 0.00 C ATOM 71 CG GLU A 8 -3.680 -6.555 -8.150 1.00 0.00 C ATOM 72 CD GLU A 8 -2.395 -6.809 -8.916 1.00 0.00 C ATOM 73 OE1 GLU A 8 -1.999 -5.935 -9.715 1.00 0.00 O ATOM 74 OE2 GLU A 8 -1.786 -7.881 -8.715 1.00 0.00 O ATOM 0 H GLU A 8 -4.902 -3.711 -6.737 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.334 -6.529 -6.157 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.103 -4.771 -7.121 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.656 -6.252 -6.297 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.150 -7.509 -7.910 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.376 -6.007 -8.786 1.00 0.00 H new ATOM 81 N ASP A 9 -5.103 -6.271 -3.677 1.00 0.00 N ATOM 82 CA ASP A 9 -4.831 -6.322 -2.245 1.00 0.00 C ATOM 83 C ASP A 9 -3.747 -7.349 -1.933 1.00 0.00 C ATOM 84 O ASP A 9 -3.891 -8.160 -1.017 1.00 0.00 O ATOM 85 CB ASP A 9 -6.109 -6.659 -1.473 1.00 0.00 C ATOM 86 CG ASP A 9 -5.987 -6.358 0.007 1.00 0.00 C ATOM 87 OD1 ASP A 9 -4.884 -6.549 0.563 1.00 0.00 O ATOM 88 OD2 ASP A 9 -6.995 -5.934 0.611 1.00 0.00 O ATOM 0 H ASP A 9 -5.952 -6.759 -3.963 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.475 -5.340 -1.933 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.942 -6.092 -1.889 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.344 -7.715 -1.608 1.00 0.00 H new ATOM 93 N LEU A 10 -2.665 -7.309 -2.701 1.00 0.00 N ATOM 94 CA LEU A 10 -1.555 -8.238 -2.508 1.00 0.00 C ATOM 95 C LEU A 10 -1.240 -8.409 -1.025 1.00 0.00 C ATOM 96 O LEU A 10 -1.554 -7.555 -0.196 1.00 0.00 O ATOM 97 CB LEU A 10 -0.314 -7.742 -3.251 1.00 0.00 C ATOM 98 CG LEU A 10 -0.284 -8.004 -4.757 1.00 0.00 C ATOM 99 CD1 LEU A 10 1.077 -7.645 -5.334 1.00 0.00 C ATOM 100 CD2 LEU A 10 -0.626 -9.456 -5.054 1.00 0.00 C ATOM 0 H LEU A 10 -2.531 -6.644 -3.463 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.849 -9.207 -2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.222 -6.668 -3.087 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.564 -8.209 -2.804 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.035 -7.372 -5.231 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.080 -7.838 -6.407 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.281 -6.589 -5.155 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.847 -8.250 -4.855 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.600 -9.623 -6.131 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.100 -10.108 -4.568 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.624 -9.679 -4.677 1.00 0.00 H new ATOM 112 N PRO A 11 -0.602 -9.537 -0.681 1.00 0.00 N ATOM 113 CA PRO A 11 -0.227 -9.846 0.702 1.00 0.00 C ATOM 114 C PRO A 11 0.889 -8.943 1.215 1.00 0.00 C ATOM 115 O PRO A 11 2.069 -9.285 1.126 1.00 0.00 O ATOM 116 CB PRO A 11 0.253 -11.297 0.624 1.00 0.00 C ATOM 117 CG PRO A 11 0.701 -11.473 -0.785 1.00 0.00 C ATOM 118 CD PRO A 11 -0.196 -10.599 -1.617 1.00 0.00 C ATOM 0 HA PRO A 11 -1.056 -9.694 1.393 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.067 -11.483 1.324 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.548 -11.993 0.875 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.745 -11.183 -0.901 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.623 -12.516 -1.092 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.328 -10.193 -2.482 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.056 -11.151 -1.996 1.00 0.00 H new ATOM 126 N LEU A 12 0.510 -7.788 1.751 1.00 0.00 N ATOM 127 CA LEU A 12 1.479 -6.835 2.280 1.00 0.00 C ATOM 128 C LEU A 12 2.500 -7.534 3.173 1.00 0.00 C ATOM 129 O LEU A 12 2.189 -8.493 3.879 1.00 0.00 O ATOM 130 CB LEU A 12 0.765 -5.735 3.067 1.00 0.00 C ATOM 131 CG LEU A 12 0.008 -4.698 2.237 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.913 -3.874 3.124 1.00 0.00 C ATOM 133 CD2 LEU A 12 0.982 -3.797 1.493 1.00 0.00 C ATOM 0 H LEU A 12 -0.462 -7.489 1.831 1.00 0.00 H new ATOM 0 HA LEU A 12 2.007 -6.387 1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.061 -6.206 3.753 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.504 -5.214 3.676 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.603 -5.223 1.503 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.444 -3.141 2.516 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.633 -4.531 3.611 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.323 -3.358 3.881 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.426 -3.065 0.907 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.619 -3.279 2.210 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.600 -4.400 0.828 1.00 0.00 H new ATOM 145 N PRO A 13 3.748 -7.043 3.141 1.00 0.00 N ATOM 146 CA PRO A 13 4.840 -7.605 3.943 1.00 0.00 C ATOM 147 C PRO A 13 4.664 -7.331 5.433 1.00 0.00 C ATOM 148 O PRO A 13 3.812 -6.545 5.849 1.00 0.00 O ATOM 149 CB PRO A 13 6.079 -6.883 3.410 1.00 0.00 C ATOM 150 CG PRO A 13 5.562 -5.599 2.857 1.00 0.00 C ATOM 151 CD PRO A 13 4.190 -5.903 2.322 1.00 0.00 C ATOM 0 HA PRO A 13 4.892 -8.690 3.857 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.807 -6.708 4.203 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.580 -7.472 2.642 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.519 -4.831 3.629 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.214 -5.223 2.069 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.520 -5.050 2.427 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.219 -6.157 1.262 1.00 0.00 H new ATOM 159 N PRO A 14 5.487 -7.995 6.258 1.00 0.00 N ATOM 160 CA PRO A 14 5.443 -7.838 7.715 1.00 0.00 C ATOM 161 C PRO A 14 5.935 -6.468 8.166 1.00 0.00 C ATOM 162 O PRO A 14 7.123 -6.161 8.072 1.00 0.00 O ATOM 163 CB PRO A 14 6.383 -8.936 8.218 1.00 0.00 C ATOM 164 CG PRO A 14 7.322 -9.179 7.088 1.00 0.00 C ATOM 165 CD PRO A 14 6.527 -8.947 5.832 1.00 0.00 C ATOM 0 HA PRO A 14 4.427 -7.916 8.103 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.916 -8.620 9.115 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.832 -9.841 8.476 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.177 -8.505 7.139 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.715 -10.195 7.119 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.146 -8.536 5.035 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.094 -9.873 5.454 1.00 0.00 H new ATOM 173 N GLY A 15 5.013 -5.644 8.659 1.00 0.00 N ATOM 174 CA GLY A 15 5.373 -4.316 9.118 1.00 0.00 C ATOM 175 C GLY A 15 4.605 -3.226 8.398 1.00 0.00 C ATOM 176 O GLY A 15 4.558 -2.084 8.856 1.00 0.00 O ATOM 0 H GLY A 15 4.023 -5.874 8.748 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.185 -4.242 10.189 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.442 -4.161 8.970 1.00 0.00 H new ATOM 180 N TRP A 16 4.002 -3.577 7.267 1.00 0.00 N ATOM 181 CA TRP A 16 3.233 -2.619 6.481 1.00 0.00 C ATOM 182 C TRP A 16 1.760 -2.651 6.871 1.00 0.00 C ATOM 183 O TRP A 16 1.263 -3.662 7.370 1.00 0.00 O ATOM 184 CB TRP A 16 3.386 -2.913 4.988 1.00 0.00 C ATOM 185 CG TRP A 16 4.695 -2.455 4.423 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.941 -2.869 4.798 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.888 -1.491 3.381 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.897 -2.222 4.052 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.277 -1.372 3.176 1.00 0.00 C ATOM 190 CE3 TRP A 16 4.023 -0.720 2.599 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.817 -0.512 2.223 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.561 0.134 1.655 1.00 0.00 C ATOM 193 CH2 TRP A 16 5.947 0.231 1.473 1.00 0.00 C ATOM 0 H TRP A 16 4.031 -4.518 6.874 1.00 0.00 H new ATOM 0 HA TRP A 16 3.622 -1.622 6.689 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.283 -3.986 4.824 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.575 -2.428 4.445 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.145 -3.598 5.568 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.905 -2.354 4.137 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.953 -0.790 2.730 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.885 -0.434 2.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.902 0.737 1.047 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.336 0.906 0.725 1.00 0.00 H new ATOM 204 N SER A 17 1.066 -1.542 6.640 1.00 0.00 N ATOM 205 CA SER A 17 -0.351 -1.444 6.971 1.00 0.00 C ATOM 206 C SER A 17 -1.055 -0.445 6.059 1.00 0.00 C ATOM 207 O SER A 17 -0.651 0.714 5.961 1.00 0.00 O ATOM 208 CB SER A 17 -0.528 -1.029 8.434 1.00 0.00 C ATOM 209 OG SER A 17 -0.463 0.380 8.575 1.00 0.00 O ATOM 0 H SER A 17 1.461 -0.698 6.225 1.00 0.00 H new ATOM 0 HA SER A 17 -0.801 -2.425 6.822 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.487 -1.391 8.805 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.246 -1.495 9.044 1.00 0.00 H new ATOM 0 HG SER A 17 -0.257 0.786 7.707 1.00 0.00 H new ATOM 215 N VAL A 18 -2.109 -0.903 5.392 1.00 0.00 N ATOM 216 CA VAL A 18 -2.871 -0.049 4.487 1.00 0.00 C ATOM 217 C VAL A 18 -4.033 0.620 5.212 1.00 0.00 C ATOM 218 O VAL A 18 -4.612 0.051 6.136 1.00 0.00 O ATOM 219 CB VAL A 18 -3.418 -0.849 3.290 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.556 -1.757 3.729 1.00 0.00 C ATOM 221 CG2 VAL A 18 -3.873 0.092 2.184 1.00 0.00 C ATOM 0 H VAL A 18 -2.455 -1.860 5.461 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.187 0.716 4.121 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.617 -1.475 2.897 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.929 -2.314 2.870 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.194 -2.455 4.484 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.361 -1.154 4.148 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.257 -0.490 1.346 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.659 0.745 2.562 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.029 0.696 1.850 1.00 0.00 H new ATOM 231 N ASP A 19 -4.369 1.832 4.785 1.00 0.00 N ATOM 232 CA ASP A 19 -5.465 2.580 5.391 1.00 0.00 C ATOM 233 C ASP A 19 -6.109 3.520 4.376 1.00 0.00 C ATOM 234 O ASP A 19 -5.435 4.051 3.493 1.00 0.00 O ATOM 235 CB ASP A 19 -4.961 3.377 6.595 1.00 0.00 C ATOM 236 CG ASP A 19 -6.051 3.635 7.616 1.00 0.00 C ATOM 237 OD1 ASP A 19 -7.237 3.659 7.224 1.00 0.00 O ATOM 238 OD2 ASP A 19 -5.719 3.813 8.807 1.00 0.00 O ATOM 0 H ASP A 19 -3.898 2.318 4.022 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.218 1.867 5.726 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.144 2.834 7.070 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -4.555 4.329 6.253 1.00 0.00 H new ATOM 243 N TRP A 20 -7.415 3.720 4.508 1.00 0.00 N ATOM 244 CA TRP A 20 -8.150 4.596 3.601 1.00 0.00 C ATOM 245 C TRP A 20 -8.381 5.963 4.235 1.00 0.00 C ATOM 246 O TRP A 20 -8.922 6.065 5.336 1.00 0.00 O ATOM 247 CB TRP A 20 -9.488 3.961 3.222 1.00 0.00 C ATOM 248 CG TRP A 20 -9.349 2.778 2.313 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.384 2.785 0.948 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.155 1.415 2.705 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.223 1.507 0.468 1.00 0.00 N ATOM 252 CE2 TRP A 20 -9.080 0.649 1.525 1.00 0.00 C ATOM 253 CE3 TRP A 20 -9.035 0.766 3.937 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -8.891 -0.731 1.544 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -8.849 -0.602 3.954 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.777 -1.339 2.765 1.00 0.00 C ATOM 0 H TRP A 20 -7.987 3.288 5.234 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.553 4.732 2.699 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -10.006 3.653 4.130 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.113 4.711 2.737 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.518 3.665 0.336 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.212 1.241 -0.517 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.087 1.325 4.860 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.836 -1.301 0.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.757 -1.113 4.901 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.629 -2.408 2.813 1.00 0.00 H new ATOM 267 N THR A 21 -7.969 7.013 3.532 1.00 0.00 N ATOM 268 CA THR A 21 -8.131 8.375 4.026 1.00 0.00 C ATOM 269 C THR A 21 -9.558 8.869 3.819 1.00 0.00 C ATOM 270 O THR A 21 -10.339 8.254 3.092 1.00 0.00 O ATOM 271 CB THR A 21 -7.159 9.345 3.328 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.535 9.513 1.956 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.730 8.830 3.408 1.00 0.00 C ATOM 0 H THR A 21 -7.520 6.946 2.618 1.00 0.00 H new ATOM 0 HA THR A 21 -7.908 8.353 5.093 1.00 0.00 H new ATOM 0 HB THR A 21 -7.211 10.307 3.839 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.913 10.132 1.520 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.062 9.532 2.908 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.437 8.731 4.453 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.666 7.858 2.920 1.00 0.00 H new ATOM 281 N MET A 22 -9.894 9.981 4.463 1.00 0.00 N ATOM 282 CA MET A 22 -11.229 10.558 4.348 1.00 0.00 C ATOM 283 C MET A 22 -11.723 10.501 2.905 1.00 0.00 C ATOM 284 O MET A 22 -12.729 9.855 2.610 1.00 0.00 O ATOM 285 CB MET A 22 -11.226 12.006 4.840 1.00 0.00 C ATOM 286 CG MET A 22 -12.593 12.499 5.285 1.00 0.00 C ATOM 287 SD MET A 22 -13.041 11.916 6.931 1.00 0.00 S ATOM 288 CE MET A 22 -14.531 10.990 6.569 1.00 0.00 C ATOM 0 H MET A 22 -9.261 10.501 5.070 1.00 0.00 H new ATOM 0 HA MET A 22 -11.906 9.972 4.970 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.527 12.097 5.672 1.00 0.00 H new ATOM 0 HB3 MET A 22 -10.858 12.651 4.042 1.00 0.00 H new ATOM 0 HG2 MET A 22 -12.603 13.589 5.275 1.00 0.00 H new ATOM 0 HG3 MET A 22 -13.345 12.167 4.569 1.00 0.00 H new ATOM 0 HE1 MET A 22 -14.929 10.566 7.491 1.00 0.00 H new ATOM 0 HE2 MET A 22 -15.273 11.654 6.125 1.00 0.00 H new ATOM 0 HE3 MET A 22 -14.299 10.186 5.870 1.00 0.00 H new ATOM 298 N ARG A 23 -11.010 11.179 2.013 1.00 0.00 N ATOM 299 CA ARG A 23 -11.378 11.207 0.602 1.00 0.00 C ATOM 300 C ARG A 23 -11.805 9.822 0.125 1.00 0.00 C ATOM 301 O ARG A 23 -12.852 9.666 -0.500 1.00 0.00 O ATOM 302 CB ARG A 23 -10.206 11.710 -0.243 1.00 0.00 C ATOM 303 CG ARG A 23 -10.624 12.268 -1.593 1.00 0.00 C ATOM 304 CD ARG A 23 -10.949 11.157 -2.579 1.00 0.00 C ATOM 305 NE ARG A 23 -11.328 11.681 -3.889 1.00 0.00 N ATOM 306 CZ ARG A 23 -12.068 11.008 -4.763 1.00 0.00 C ATOM 307 NH1 ARG A 23 -12.506 9.792 -4.468 1.00 0.00 N ATOM 308 NH2 ARG A 23 -12.372 11.552 -5.934 1.00 0.00 N ATOM 0 H ARG A 23 -10.174 11.717 2.242 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.220 11.889 0.485 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.675 12.484 0.312 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.504 10.891 -0.399 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.495 12.911 -1.468 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.824 12.890 -1.995 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.083 10.503 -2.687 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.762 10.548 -2.183 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.007 12.614 -4.146 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.275 9.371 -3.568 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.074 9.277 -5.141 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.037 12.488 -6.164 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.940 11.035 -6.605 1.00 0.00 H new ATOM 322 N GLY A 24 -10.985 8.819 0.425 1.00 0.00 N ATOM 323 CA GLY A 24 -11.295 7.461 0.018 1.00 0.00 C ATOM 324 C GLY A 24 -10.156 6.808 -0.740 1.00 0.00 C ATOM 325 O GLY A 24 -10.372 5.879 -1.518 1.00 0.00 O ATOM 0 H GLY A 24 -10.112 8.923 0.942 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.529 6.865 0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.187 7.467 -0.608 1.00 0.00 H new ATOM 329 N ARG A 25 -8.941 7.296 -0.514 1.00 0.00 N ATOM 330 CA ARG A 25 -7.764 6.756 -1.184 1.00 0.00 C ATOM 331 C ARG A 25 -7.073 5.711 -0.313 1.00 0.00 C ATOM 332 O ARG A 25 -6.999 5.855 0.908 1.00 0.00 O ATOM 333 CB ARG A 25 -6.784 7.881 -1.525 1.00 0.00 C ATOM 334 CG ARG A 25 -7.107 8.597 -2.826 1.00 0.00 C ATOM 335 CD ARG A 25 -6.284 9.866 -2.982 1.00 0.00 C ATOM 336 NE ARG A 25 -6.361 10.404 -4.338 1.00 0.00 N ATOM 337 CZ ARG A 25 -7.338 11.199 -4.759 1.00 0.00 C ATOM 338 NH1 ARG A 25 -8.316 11.547 -3.934 1.00 0.00 N ATOM 339 NH2 ARG A 25 -7.337 11.649 -6.007 1.00 0.00 N ATOM 0 H ARG A 25 -8.746 8.064 0.128 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.091 6.276 -2.106 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.780 8.607 -0.712 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.777 7.468 -1.588 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.914 7.931 -3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.168 8.845 -2.853 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.636 10.616 -2.274 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.244 9.656 -2.733 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.624 10.155 -4.998 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.319 11.204 -2.973 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.065 12.158 -4.260 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.586 11.384 -6.644 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.088 12.260 -6.330 1.00 0.00 H new ATOM 353 N LYS A 26 -6.568 4.658 -0.947 1.00 0.00 N ATOM 354 CA LYS A 26 -5.883 3.590 -0.232 1.00 0.00 C ATOM 355 C LYS A 26 -4.371 3.786 -0.278 1.00 0.00 C ATOM 356 O LYS A 26 -3.765 3.761 -1.351 1.00 0.00 O ATOM 357 CB LYS A 26 -6.251 2.229 -0.831 1.00 0.00 C ATOM 358 CG LYS A 26 -5.703 1.052 -0.044 1.00 0.00 C ATOM 359 CD LYS A 26 -5.693 -0.218 -0.879 1.00 0.00 C ATOM 360 CE LYS A 26 -5.872 -1.456 -0.012 1.00 0.00 C ATOM 361 NZ LYS A 26 -5.235 -2.656 -0.622 1.00 0.00 N ATOM 0 H LYS A 26 -6.621 4.522 -1.957 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.203 3.620 0.809 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.337 2.146 -0.884 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.877 2.178 -1.853 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.690 1.277 0.291 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.308 0.897 0.850 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.490 -0.173 -1.621 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.753 -0.288 -1.426 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.440 -1.276 0.972 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.935 -1.645 0.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.856 -3.481 -0.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.083 -2.490 -1.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.321 -2.837 -0.160 1.00 0.00 H new ATOM 375 N TYR A 27 -3.768 3.978 0.889 1.00 0.00 N ATOM 376 CA TYR A 27 -2.326 4.179 0.980 1.00 0.00 C ATOM 377 C TYR A 27 -1.697 3.178 1.944 1.00 0.00 C ATOM 378 O TYR A 27 -2.284 2.833 2.970 1.00 0.00 O ATOM 379 CB TYR A 27 -2.016 5.606 1.434 1.00 0.00 C ATOM 380 CG TYR A 27 -2.359 5.868 2.884 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.681 5.976 3.298 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.360 6.008 3.839 1.00 0.00 C ATOM 383 CE1 TYR A 27 -3.998 6.215 4.621 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.668 6.246 5.166 1.00 0.00 C ATOM 385 CZ TYR A 27 -2.988 6.348 5.551 1.00 0.00 C ATOM 386 OH TYR A 27 -3.299 6.587 6.870 1.00 0.00 O ATOM 0 H TYR A 27 -4.254 3.999 1.785 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.899 4.020 -0.010 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.956 5.806 1.278 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.568 6.306 0.807 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.474 5.871 2.573 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.325 5.930 3.540 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.031 6.297 4.926 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.879 6.351 5.896 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.473 6.653 7.394 1.00 0.00 H new ATOM 396 N TYR A 28 -0.498 2.718 1.608 1.00 0.00 N ATOM 397 CA TYR A 28 0.213 1.755 2.442 1.00 0.00 C ATOM 398 C TYR A 28 1.264 2.450 3.302 1.00 0.00 C ATOM 399 O TYR A 28 2.065 3.242 2.804 1.00 0.00 O ATOM 400 CB TYR A 28 0.876 0.686 1.571 1.00 0.00 C ATOM 401 CG TYR A 28 0.000 0.196 0.442 1.00 0.00 C ATOM 402 CD1 TYR A 28 -0.968 -0.777 0.658 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.139 0.706 -0.843 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.770 -1.229 -0.372 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.660 0.262 -1.879 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.613 -0.706 -1.638 1.00 0.00 C ATOM 407 OH TYR A 28 -2.410 -1.152 -2.667 1.00 0.00 O ATOM 0 H TYR A 28 0.003 2.996 0.764 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.512 1.279 3.101 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.799 1.090 1.155 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.153 -0.161 2.198 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.096 -1.187 1.649 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.885 1.463 -1.035 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.516 -1.988 -0.187 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.539 0.670 -2.872 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.172 -0.681 -3.493 1.00 0.00 H new ATOM 417 N ILE A 29 1.254 2.148 4.596 1.00 0.00 N ATOM 418 CA ILE A 29 2.207 2.742 5.526 1.00 0.00 C ATOM 419 C ILE A 29 3.337 1.771 5.850 1.00 0.00 C ATOM 420 O ILE A 29 3.106 0.580 6.061 1.00 0.00 O ATOM 421 CB ILE A 29 1.521 3.170 6.837 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.344 4.101 6.543 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.522 3.848 7.761 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.772 4.005 7.559 1.00 0.00 C ATOM 0 H ILE A 29 0.597 1.496 5.024 1.00 0.00 H new ATOM 0 HA ILE A 29 2.619 3.624 5.036 1.00 0.00 H new ATOM 0 HB ILE A 29 1.139 2.280 7.337 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.705 5.129 6.508 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.054 3.869 5.555 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.023 4.145 8.683 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.330 3.155 7.993 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.931 4.731 7.269 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.572 4.693 7.286 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.160 2.987 7.578 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.389 4.266 8.546 1.00 0.00 H new ATOM 436 N ASP A 30 4.561 2.288 5.887 1.00 0.00 N ATOM 437 CA ASP A 30 5.728 1.469 6.188 1.00 0.00 C ATOM 438 C ASP A 30 6.254 1.765 7.588 1.00 0.00 C ATOM 439 O ASP A 30 6.843 2.819 7.832 1.00 0.00 O ATOM 440 CB ASP A 30 6.829 1.712 5.154 1.00 0.00 C ATOM 441 CG ASP A 30 7.780 0.537 5.035 1.00 0.00 C ATOM 442 OD1 ASP A 30 7.827 -0.286 5.972 1.00 0.00 O ATOM 443 OD2 ASP A 30 8.477 0.442 4.002 1.00 0.00 O ATOM 0 H ASP A 30 4.770 3.271 5.712 1.00 0.00 H new ATOM 0 HA ASP A 30 5.426 0.422 6.147 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.375 1.908 4.183 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.391 2.604 5.429 1.00 0.00 H new ATOM 448 N HIS A 31 6.037 0.829 8.507 1.00 0.00 N ATOM 449 CA HIS A 31 6.489 0.990 9.884 1.00 0.00 C ATOM 450 C HIS A 31 7.974 0.660 10.011 1.00 0.00 C ATOM 451 O HIS A 31 8.641 1.110 10.942 1.00 0.00 O ATOM 452 CB HIS A 31 5.675 0.096 10.820 1.00 0.00 C ATOM 453 CG HIS A 31 4.246 0.524 10.963 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.870 1.692 11.593 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.100 -0.066 10.553 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.554 1.800 11.564 1.00 0.00 C ATOM 457 NE2 HIS A 31 2.062 0.746 10.938 1.00 0.00 N ATOM 0 H HIS A 31 5.551 -0.049 8.323 1.00 0.00 H new ATOM 0 HA HIS A 31 6.340 2.032 10.169 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.704 -0.928 10.447 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.145 0.091 11.804 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.017 -1.002 10.021 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.978 2.612 11.981 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.073 0.565 10.768 1.00 0.00 H new ATOM 465 N ASN A 32 8.482 -0.128 9.070 1.00 0.00 N ATOM 466 CA ASN A 32 9.887 -0.519 9.078 1.00 0.00 C ATOM 467 C ASN A 32 10.776 0.638 8.633 1.00 0.00 C ATOM 468 O ASN A 32 11.896 0.799 9.121 1.00 0.00 O ATOM 469 CB ASN A 32 10.107 -1.725 8.163 1.00 0.00 C ATOM 470 CG ASN A 32 8.964 -2.719 8.232 1.00 0.00 C ATOM 471 OD1 ASN A 32 8.788 -3.412 9.235 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.179 -2.794 7.164 1.00 0.00 N ATOM 0 H ASN A 32 7.942 -0.508 8.292 1.00 0.00 H new ATOM 0 HA ASN A 32 10.157 -0.790 10.099 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.224 -1.381 7.135 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.036 -2.224 8.440 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.394 -3.445 7.153 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.361 -2.201 6.354 1.00 0.00 H new ATOM 479 N THR A 33 10.270 1.445 7.705 1.00 0.00 N ATOM 480 CA THR A 33 11.018 2.586 7.194 1.00 0.00 C ATOM 481 C THR A 33 10.382 3.901 7.632 1.00 0.00 C ATOM 482 O THR A 33 11.021 4.951 7.604 1.00 0.00 O ATOM 483 CB THR A 33 11.106 2.558 5.657 1.00 0.00 C ATOM 484 OG1 THR A 33 9.791 2.501 5.093 1.00 0.00 O ATOM 485 CG2 THR A 33 11.919 1.364 5.183 1.00 0.00 C ATOM 0 H THR A 33 9.345 1.329 7.292 1.00 0.00 H new ATOM 0 HA THR A 33 12.024 2.516 7.609 1.00 0.00 H new ATOM 0 HB THR A 33 11.604 3.470 5.327 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.670 3.247 4.470 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.967 1.366 4.094 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.928 1.426 5.591 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.446 0.443 5.524 1.00 0.00 H new ATOM 493 N ASN A 34 9.117 3.834 8.037 1.00 0.00 N ATOM 494 CA ASN A 34 8.394 5.020 8.482 1.00 0.00 C ATOM 495 C ASN A 34 8.024 5.907 7.296 1.00 0.00 C ATOM 496 O ASN A 34 8.165 7.130 7.353 1.00 0.00 O ATOM 497 CB ASN A 34 9.237 5.812 9.482 1.00 0.00 C ATOM 498 CG ASN A 34 8.392 6.703 10.373 1.00 0.00 C ATOM 499 OD1 ASN A 34 7.360 6.279 10.893 1.00 0.00 O ATOM 500 ND2 ASN A 34 8.828 7.945 10.552 1.00 0.00 N ATOM 0 H ASN A 34 8.572 2.972 8.066 1.00 0.00 H new ATOM 0 HA ASN A 34 7.476 4.694 8.970 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.807 5.119 10.101 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.959 6.424 8.941 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.301 8.590 11.141 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.689 8.253 10.101 1.00 0.00 H new ATOM 507 N THR A 35 7.548 5.284 6.222 1.00 0.00 N ATOM 508 CA THR A 35 7.159 6.015 5.024 1.00 0.00 C ATOM 509 C THR A 35 5.913 5.407 4.389 1.00 0.00 C ATOM 510 O THR A 35 5.660 4.209 4.516 1.00 0.00 O ATOM 511 CB THR A 35 8.295 6.034 3.983 1.00 0.00 C ATOM 512 OG1 THR A 35 8.923 4.749 3.922 1.00 0.00 O ATOM 513 CG2 THR A 35 9.328 7.096 4.329 1.00 0.00 C ATOM 0 H THR A 35 7.423 4.274 6.158 1.00 0.00 H new ATOM 0 HA THR A 35 6.943 7.038 5.334 1.00 0.00 H new ATOM 0 HB THR A 35 7.865 6.274 3.010 1.00 0.00 H new ATOM 0 HG1 THR A 35 8.499 4.211 3.222 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.120 7.091 3.580 1.00 0.00 H new ATOM 0 HG22 THR A 35 8.851 8.076 4.346 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.754 6.883 5.309 1.00 0.00 H new ATOM 521 N THR A 36 5.136 6.242 3.706 1.00 0.00 N ATOM 522 CA THR A 36 3.916 5.786 3.051 1.00 0.00 C ATOM 523 C THR A 36 4.112 5.664 1.545 1.00 0.00 C ATOM 524 O THR A 36 4.960 6.342 0.963 1.00 0.00 O ATOM 525 CB THR A 36 2.739 6.741 3.328 1.00 0.00 C ATOM 526 OG1 THR A 36 3.179 8.100 3.233 1.00 0.00 O ATOM 527 CG2 THR A 36 2.152 6.489 4.708 1.00 0.00 C ATOM 0 H THR A 36 5.330 7.237 3.592 1.00 0.00 H new ATOM 0 HA THR A 36 3.684 4.805 3.465 1.00 0.00 H new ATOM 0 HB THR A 36 1.966 6.556 2.582 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.425 8.701 3.409 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.323 7.175 4.881 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.792 5.462 4.768 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.920 6.650 5.465 1.00 0.00 H new ATOM 535 N HIS A 37 3.323 4.797 0.917 1.00 0.00 N ATOM 536 CA HIS A 37 3.410 4.588 -0.523 1.00 0.00 C ATOM 537 C HIS A 37 2.020 4.455 -1.138 1.00 0.00 C ATOM 538 O HIS A 37 1.225 3.615 -0.718 1.00 0.00 O ATOM 539 CB HIS A 37 4.238 3.340 -0.830 1.00 0.00 C ATOM 540 CG HIS A 37 5.533 3.281 -0.080 1.00 0.00 C ATOM 541 ND1 HIS A 37 6.751 3.075 -0.694 1.00 0.00 N ATOM 542 CD2 HIS A 37 5.797 3.405 1.242 1.00 0.00 C ATOM 543 CE1 HIS A 37 7.707 3.072 0.217 1.00 0.00 C ATOM 544 NE2 HIS A 37 7.155 3.271 1.400 1.00 0.00 N ATOM 0 H HIS A 37 2.616 4.228 1.384 1.00 0.00 H new ATOM 0 HA HIS A 37 3.900 5.457 -0.962 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.648 2.455 -0.591 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.445 3.305 -1.900 1.00 0.00 H new ATOM 0 HD1 HIS A 37 6.891 2.945 -1.696 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.075 3.577 2.026 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.761 2.931 0.027 1.00 0.00 H new ATOM 552 N TRP A 38 1.736 5.287 -2.133 1.00 0.00 N ATOM 553 CA TRP A 38 0.442 5.262 -2.804 1.00 0.00 C ATOM 554 C TRP A 38 0.192 3.906 -3.456 1.00 0.00 C ATOM 555 O TRP A 38 -0.925 3.391 -3.428 1.00 0.00 O ATOM 556 CB TRP A 38 0.370 6.369 -3.857 1.00 0.00 C ATOM 557 CG TRP A 38 0.180 7.735 -3.272 1.00 0.00 C ATOM 558 CD1 TRP A 38 1.004 8.814 -3.424 1.00 0.00 C ATOM 559 CD2 TRP A 38 -0.901 8.168 -2.439 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.500 9.891 -2.737 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.668 9.521 -2.124 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.044 7.545 -1.931 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.536 10.259 -1.323 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -2.905 8.279 -1.136 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.648 9.624 -0.840 1.00 0.00 C ATOM 0 H TRP A 38 2.384 5.987 -2.493 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.331 5.431 -2.055 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.286 6.359 -4.447 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.452 6.157 -4.541 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.918 8.819 -4.000 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.926 10.817 -2.691 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.251 6.509 -2.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.339 11.295 -1.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.791 7.807 -0.736 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.341 10.171 -0.218 1.00 0.00 H new ATOM 576 N SER A 39 1.240 3.333 -4.040 1.00 0.00 N ATOM 577 CA SER A 39 1.133 2.038 -4.701 1.00 0.00 C ATOM 578 C SER A 39 1.656 0.923 -3.800 1.00 0.00 C ATOM 579 O SER A 39 2.336 1.180 -2.807 1.00 0.00 O ATOM 580 CB SER A 39 1.909 2.050 -6.020 1.00 0.00 C ATOM 581 OG SER A 39 1.511 3.138 -6.836 1.00 0.00 O ATOM 0 H SER A 39 2.172 3.745 -4.069 1.00 0.00 H new ATOM 0 HA SER A 39 0.080 1.849 -4.909 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.978 2.116 -5.816 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.743 1.113 -6.552 1.00 0.00 H new ATOM 0 HG SER A 39 2.023 3.124 -7.672 1.00 0.00 H new ATOM 587 N HIS A 40 1.333 -0.316 -4.155 1.00 0.00 N ATOM 588 CA HIS A 40 1.769 -1.471 -3.380 1.00 0.00 C ATOM 589 C HIS A 40 3.287 -1.614 -3.426 1.00 0.00 C ATOM 590 O HIS A 40 3.926 -1.398 -4.456 1.00 0.00 O ATOM 591 CB HIS A 40 1.110 -2.746 -3.909 1.00 0.00 C ATOM 592 CG HIS A 40 0.895 -3.790 -2.856 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.847 -4.729 -2.522 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.172 -4.039 -2.061 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.375 -5.511 -1.568 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.152 -5.113 -1.269 1.00 0.00 N ATOM 0 H HIS A 40 0.771 -0.546 -4.974 1.00 0.00 H new ATOM 0 HA HIS A 40 1.466 -1.317 -2.344 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.150 -2.490 -4.357 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.730 -3.164 -4.702 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.105 -3.494 -2.051 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.900 -6.336 -1.110 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.453 -5.535 -0.565 1.00 0.00 H new ATOM 604 N PRO A 41 3.883 -1.984 -2.282 1.00 0.00 N ATOM 605 CA PRO A 41 5.332 -2.163 -2.165 1.00 0.00 C ATOM 606 C PRO A 41 5.830 -3.383 -2.934 1.00 0.00 C ATOM 607 O PRO A 41 6.977 -3.422 -3.383 1.00 0.00 O ATOM 608 CB PRO A 41 5.547 -2.355 -0.662 1.00 0.00 C ATOM 609 CG PRO A 41 4.250 -2.887 -0.159 1.00 0.00 C ATOM 610 CD PRO A 41 3.186 -2.258 -1.014 1.00 0.00 C ATOM 0 HA PRO A 41 5.881 -1.319 -2.583 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.363 -3.050 -0.464 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.804 -1.414 -0.175 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.219 -3.974 -0.234 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.106 -2.635 0.892 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.339 -2.928 -1.158 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.797 -1.345 -0.564 1.00 0.00 H new ATOM 618 N LEU A 42 4.962 -4.378 -3.082 1.00 0.00 N ATOM 619 CA LEU A 42 5.313 -5.600 -3.797 1.00 0.00 C ATOM 620 C LEU A 42 5.108 -5.429 -5.299 1.00 0.00 C ATOM 621 O LEU A 42 5.835 -6.013 -6.104 1.00 0.00 O ATOM 622 CB LEU A 42 4.472 -6.771 -3.286 1.00 0.00 C ATOM 623 CG LEU A 42 4.450 -6.972 -1.771 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.511 -8.107 -1.396 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.853 -7.244 -1.248 1.00 0.00 C ATOM 0 H LEU A 42 4.010 -4.362 -2.716 1.00 0.00 H new ATOM 0 HA LEU A 42 6.367 -5.810 -3.614 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.447 -6.632 -3.629 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.842 -7.686 -3.748 1.00 0.00 H new ATOM 0 HG LEU A 42 4.082 -6.056 -1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.509 -8.235 -0.314 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.502 -7.872 -1.736 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.848 -9.029 -1.870 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.818 -7.384 -0.168 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.248 -8.144 -1.718 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.499 -6.398 -1.483 1.00 0.00 H new ATOM 637 N GLU A 43 4.118 -4.624 -5.669 1.00 0.00 N ATOM 638 CA GLU A 43 3.821 -4.376 -7.075 1.00 0.00 C ATOM 639 C GLU A 43 5.034 -3.791 -7.792 1.00 0.00 C ATOM 640 O GLU A 43 5.306 -2.594 -7.699 1.00 0.00 O ATOM 641 CB GLU A 43 2.628 -3.426 -7.207 1.00 0.00 C ATOM 642 CG GLU A 43 1.282 -4.129 -7.170 1.00 0.00 C ATOM 643 CD GLU A 43 0.169 -3.291 -7.767 1.00 0.00 C ATOM 644 OE1 GLU A 43 0.284 -2.048 -7.741 1.00 0.00 O ATOM 645 OE2 GLU A 43 -0.818 -3.878 -8.259 1.00 0.00 O ATOM 0 H GLU A 43 3.508 -4.133 -5.016 1.00 0.00 H new ATOM 0 HA GLU A 43 3.570 -5.329 -7.541 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.668 -2.693 -6.401 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.715 -2.875 -8.144 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.354 -5.071 -7.713 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.033 -4.374 -6.138 1.00 0.00 H new ATOM 652 N SER A 44 5.759 -4.644 -8.508 1.00 0.00 N ATOM 653 CA SER A 44 6.945 -4.213 -9.239 1.00 0.00 C ATOM 654 C SER A 44 7.431 -5.310 -10.181 1.00 0.00 C ATOM 655 O SER A 44 7.638 -6.451 -9.769 1.00 0.00 O ATOM 656 CB SER A 44 8.060 -3.832 -8.263 1.00 0.00 C ATOM 657 OG SER A 44 8.979 -2.937 -8.864 1.00 0.00 O ATOM 0 H SER A 44 5.546 -5.638 -8.598 1.00 0.00 H new ATOM 0 HA SER A 44 6.678 -3.340 -9.834 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.628 -3.372 -7.374 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.583 -4.730 -7.935 1.00 0.00 H new ATOM 0 HG SER A 44 9.681 -2.707 -8.220 1.00 0.00 H new ATOM 663 N GLY A 45 7.611 -4.956 -11.450 1.00 0.00 N ATOM 664 CA GLY A 45 8.072 -5.921 -12.432 1.00 0.00 C ATOM 665 C GLY A 45 8.931 -5.287 -13.507 1.00 0.00 C ATOM 666 O GLY A 45 10.140 -5.118 -13.347 1.00 0.00 O ATOM 0 H GLY A 45 7.446 -4.018 -11.816 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.642 -6.702 -11.929 1.00 0.00 H new ATOM 0 HA3 GLY A 45 7.211 -6.403 -12.896 1.00 0.00 H new ATOM 670 N PRO A 46 8.303 -4.927 -14.636 1.00 0.00 N ATOM 671 CA PRO A 46 9.000 -4.305 -15.766 1.00 0.00 C ATOM 672 C PRO A 46 9.460 -2.885 -15.452 1.00 0.00 C ATOM 673 O PRO A 46 8.896 -2.217 -14.586 1.00 0.00 O ATOM 674 CB PRO A 46 7.942 -4.292 -16.872 1.00 0.00 C ATOM 675 CG PRO A 46 6.639 -4.298 -16.150 1.00 0.00 C ATOM 676 CD PRO A 46 6.864 -5.098 -14.897 1.00 0.00 C ATOM 0 HA PRO A 46 9.908 -4.846 -16.033 1.00 0.00 H new ATOM 0 HB2 PRO A 46 8.040 -3.409 -17.504 1.00 0.00 H new ATOM 0 HB3 PRO A 46 8.038 -5.162 -17.522 1.00 0.00 H new ATOM 0 HG2 PRO A 46 6.319 -3.283 -15.913 1.00 0.00 H new ATOM 0 HG3 PRO A 46 5.855 -4.744 -16.762 1.00 0.00 H new ATOM 0 HD2 PRO A 46 6.259 -4.727 -14.070 1.00 0.00 H new ATOM 0 HD3 PRO A 46 6.603 -6.147 -15.038 1.00 0.00 H new ATOM 684 N SER A 47 10.487 -2.430 -16.163 1.00 0.00 N ATOM 685 CA SER A 47 11.025 -1.091 -15.958 1.00 0.00 C ATOM 686 C SER A 47 10.706 -0.189 -17.146 1.00 0.00 C ATOM 687 O SER A 47 10.284 0.954 -16.977 1.00 0.00 O ATOM 688 CB SER A 47 12.538 -1.153 -15.742 1.00 0.00 C ATOM 689 OG SER A 47 12.865 -2.023 -14.673 1.00 0.00 O ATOM 0 H SER A 47 10.963 -2.969 -16.886 1.00 0.00 H new ATOM 0 HA SER A 47 10.555 -0.671 -15.069 1.00 0.00 H new ATOM 0 HB2 SER A 47 13.025 -1.495 -16.655 1.00 0.00 H new ATOM 0 HB3 SER A 47 12.920 -0.154 -15.532 1.00 0.00 H new ATOM 0 HG SER A 47 13.838 -2.047 -14.556 1.00 0.00 H new ATOM 695 N SER A 48 10.911 -0.714 -18.351 1.00 0.00 N ATOM 696 CA SER A 48 10.650 0.044 -19.569 1.00 0.00 C ATOM 697 C SER A 48 9.203 -0.134 -20.019 1.00 0.00 C ATOM 698 O SER A 48 8.926 -0.298 -21.206 1.00 0.00 O ATOM 699 CB SER A 48 11.600 -0.399 -20.683 1.00 0.00 C ATOM 700 OG SER A 48 11.844 0.658 -21.595 1.00 0.00 O ATOM 0 H SER A 48 11.257 -1.661 -18.509 1.00 0.00 H new ATOM 0 HA SER A 48 10.819 1.099 -19.355 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.542 -0.735 -20.250 1.00 0.00 H new ATOM 0 HB3 SER A 48 11.172 -1.250 -21.213 1.00 0.00 H new ATOM 0 HG SER A 48 12.455 0.350 -22.297 1.00 0.00 H new ATOM 706 N GLY A 49 8.283 -0.099 -19.059 1.00 0.00 N ATOM 707 CA GLY A 49 6.875 -0.257 -19.375 1.00 0.00 C ATOM 708 C GLY A 49 6.282 0.983 -20.013 1.00 0.00 C ATOM 709 O GLY A 49 5.657 1.799 -19.335 1.00 0.00 O ATOM 0 H GLY A 49 8.488 0.036 -18.069 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.750 -1.104 -20.049 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.325 -0.491 -18.463 1.00 0.00 H new TER 713 GLY A 49