USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 307 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Set 1.1: A 22 GLN : amide:sc= -0.735 K(o=-2.1,f=-4.3!) USER MOD Set 1.2: A 25 CYS SG : rot 180:sc= -1.41 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.602 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.476 X(o=-0.48,f=0) USER MOD Single : A 34 SER OG : rot -55:sc= 0.00715 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -54:sc= 0.759 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.258 -13.047 -8.051 1.00 0.00 N ATOM 2 CA GLY A 1 -18.156 -12.969 -9.189 1.00 0.00 C ATOM 3 C GLY A 1 -18.209 -14.264 -9.975 1.00 0.00 C ATOM 4 O GLY A 1 -18.540 -15.317 -9.430 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.257 -12.138 -7.547 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.577 -13.799 -7.408 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.295 -13.260 -8.382 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.158 -12.718 -8.841 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.835 -12.161 -9.847 1.00 0.00 H new ATOM 8 N SER A 2 -17.883 -14.186 -11.262 1.00 0.00 N ATOM 9 CA SER A 2 -17.900 -15.360 -12.127 1.00 0.00 C ATOM 10 C SER A 2 -16.504 -15.657 -12.667 1.00 0.00 C ATOM 11 O SER A 2 -16.347 -16.395 -13.640 1.00 0.00 O ATOM 12 CB SER A 2 -18.875 -15.152 -13.287 1.00 0.00 C ATOM 13 OG SER A 2 -18.371 -14.204 -14.213 1.00 0.00 O ATOM 0 H SER A 2 -17.604 -13.323 -11.728 1.00 0.00 H new ATOM 0 HA SER A 2 -18.230 -16.213 -11.534 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.051 -16.101 -13.793 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.837 -14.813 -12.902 1.00 0.00 H new ATOM 0 HG SER A 2 -19.012 -14.090 -14.946 1.00 0.00 H new ATOM 19 N SER A 3 -15.493 -15.075 -12.029 1.00 0.00 N ATOM 20 CA SER A 3 -14.111 -15.273 -12.448 1.00 0.00 C ATOM 21 C SER A 3 -13.474 -16.432 -11.688 1.00 0.00 C ATOM 22 O SER A 3 -13.027 -17.410 -12.285 1.00 0.00 O ATOM 23 CB SER A 3 -13.300 -13.995 -12.224 1.00 0.00 C ATOM 24 OG SER A 3 -12.002 -14.109 -12.781 1.00 0.00 O ATOM 0 H SER A 3 -15.605 -14.463 -11.221 1.00 0.00 H new ATOM 0 HA SER A 3 -14.110 -15.514 -13.511 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.819 -13.148 -12.674 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.224 -13.792 -11.156 1.00 0.00 H new ATOM 0 HG SER A 3 -11.505 -13.279 -12.626 1.00 0.00 H new ATOM 30 N GLY A 4 -13.436 -16.314 -10.364 1.00 0.00 N ATOM 31 CA GLY A 4 -12.852 -17.359 -9.542 1.00 0.00 C ATOM 32 C GLY A 4 -12.498 -16.872 -8.151 1.00 0.00 C ATOM 33 O GLY A 4 -13.234 -17.118 -7.195 1.00 0.00 O ATOM 0 H GLY A 4 -13.799 -15.514 -9.846 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.552 -18.191 -9.465 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.955 -17.742 -10.029 1.00 0.00 H new ATOM 37 N SER A 5 -11.369 -16.181 -8.036 1.00 0.00 N ATOM 38 CA SER A 5 -10.916 -15.664 -6.750 1.00 0.00 C ATOM 39 C SER A 5 -11.024 -14.143 -6.708 1.00 0.00 C ATOM 40 O SER A 5 -11.349 -13.560 -5.673 1.00 0.00 O ATOM 41 CB SER A 5 -9.472 -16.092 -6.484 1.00 0.00 C ATOM 42 OG SER A 5 -8.622 -15.711 -7.552 1.00 0.00 O ATOM 0 H SER A 5 -10.751 -15.966 -8.818 1.00 0.00 H new ATOM 0 HA SER A 5 -11.559 -16.078 -5.973 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.121 -15.640 -5.556 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.429 -17.173 -6.348 1.00 0.00 H new ATOM 0 HG SER A 5 -7.704 -15.994 -7.357 1.00 0.00 H new ATOM 48 N SER A 6 -10.749 -13.505 -7.841 1.00 0.00 N ATOM 49 CA SER A 6 -10.811 -12.051 -7.935 1.00 0.00 C ATOM 50 C SER A 6 -12.235 -11.552 -7.706 1.00 0.00 C ATOM 51 O SER A 6 -13.083 -11.633 -8.594 1.00 0.00 O ATOM 52 CB SER A 6 -10.308 -11.584 -9.302 1.00 0.00 C ATOM 53 OG SER A 6 -10.293 -10.170 -9.385 1.00 0.00 O ATOM 0 H SER A 6 -10.481 -13.972 -8.707 1.00 0.00 H new ATOM 0 HA SER A 6 -10.169 -11.634 -7.159 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.304 -11.972 -9.475 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.947 -11.990 -10.086 1.00 0.00 H new ATOM 0 HG SER A 6 -9.966 -9.898 -10.268 1.00 0.00 H new ATOM 59 N GLY A 7 -12.489 -11.035 -6.508 1.00 0.00 N ATOM 60 CA GLY A 7 -13.810 -10.530 -6.183 1.00 0.00 C ATOM 61 C GLY A 7 -13.887 -9.969 -4.777 1.00 0.00 C ATOM 62 O GLY A 7 -13.561 -10.655 -3.808 1.00 0.00 O ATOM 0 H GLY A 7 -11.804 -10.957 -5.757 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.084 -9.753 -6.896 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.539 -11.333 -6.291 1.00 0.00 H new ATOM 66 N LYS A 8 -14.317 -8.717 -4.664 1.00 0.00 N ATOM 67 CA LYS A 8 -14.436 -8.062 -3.366 1.00 0.00 C ATOM 68 C LYS A 8 -13.230 -8.376 -2.486 1.00 0.00 C ATOM 69 O LYS A 8 -13.344 -8.453 -1.263 1.00 0.00 O ATOM 70 CB LYS A 8 -15.722 -8.504 -2.664 1.00 0.00 C ATOM 71 CG LYS A 8 -15.701 -9.955 -2.215 1.00 0.00 C ATOM 72 CD LYS A 8 -16.966 -10.322 -1.456 1.00 0.00 C ATOM 73 CE LYS A 8 -18.069 -10.777 -2.399 1.00 0.00 C ATOM 74 NZ LYS A 8 -19.420 -10.608 -1.795 1.00 0.00 N ATOM 0 H LYS A 8 -14.589 -8.135 -5.456 1.00 0.00 H new ATOM 0 HA LYS A 8 -14.472 -6.985 -3.532 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -15.890 -7.866 -1.796 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -16.565 -8.353 -3.339 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -15.596 -10.604 -3.084 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.832 -10.128 -1.581 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -16.746 -11.116 -0.742 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -17.309 -9.462 -0.881 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -18.012 -10.207 -3.326 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -17.916 -11.824 -2.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -20.144 -10.929 -2.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -19.484 -11.172 -0.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -19.577 -9.605 -1.571 1.00 0.00 H new ATOM 88 N LYS A 9 -12.074 -8.555 -3.117 1.00 0.00 N ATOM 89 CA LYS A 9 -10.846 -8.858 -2.392 1.00 0.00 C ATOM 90 C LYS A 9 -10.394 -7.660 -1.562 1.00 0.00 C ATOM 91 O LYS A 9 -10.531 -6.506 -1.969 1.00 0.00 O ATOM 92 CB LYS A 9 -9.739 -9.261 -3.369 1.00 0.00 C ATOM 93 CG LYS A 9 -8.354 -9.281 -2.744 1.00 0.00 C ATOM 94 CD LYS A 9 -7.269 -9.088 -3.790 1.00 0.00 C ATOM 95 CE LYS A 9 -6.879 -10.408 -4.438 1.00 0.00 C ATOM 96 NZ LYS A 9 -6.173 -10.202 -5.734 1.00 0.00 N ATOM 0 H LYS A 9 -11.962 -8.495 -4.129 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.048 -9.690 -1.717 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.962 -10.250 -3.770 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.739 -8.568 -4.211 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.281 -8.494 -1.993 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.200 -10.229 -2.229 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.619 -8.395 -4.555 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.392 -8.635 -3.327 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.237 -10.970 -3.760 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.773 -11.010 -4.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.924 -11.125 -6.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.795 -9.688 -6.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.307 -9.649 -5.573 1.00 0.00 H new ATOM 110 N PRO A 10 -9.843 -7.938 -0.371 1.00 0.00 N ATOM 111 CA PRO A 10 -9.358 -6.896 0.539 1.00 0.00 C ATOM 112 C PRO A 10 -8.108 -6.201 0.012 1.00 0.00 C ATOM 113 O PRO A 10 -7.547 -6.600 -1.010 1.00 0.00 O ATOM 114 CB PRO A 10 -9.041 -7.667 1.823 1.00 0.00 C ATOM 115 CG PRO A 10 -8.764 -9.059 1.371 1.00 0.00 C ATOM 116 CD PRO A 10 -9.649 -9.290 0.177 1.00 0.00 C ATOM 0 HA PRO A 10 -10.090 -6.099 0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.181 -7.240 2.339 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.878 -7.636 2.520 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.713 -9.182 1.108 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.981 -9.777 2.162 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.179 -9.954 -0.549 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.596 -9.748 0.462 1.00 0.00 H new ATOM 124 N LEU A 11 -7.674 -5.161 0.715 1.00 0.00 N ATOM 125 CA LEU A 11 -6.488 -4.410 0.317 1.00 0.00 C ATOM 126 C LEU A 11 -5.321 -4.699 1.256 1.00 0.00 C ATOM 127 O LEU A 11 -5.267 -4.186 2.373 1.00 0.00 O ATOM 128 CB LEU A 11 -6.789 -2.910 0.307 1.00 0.00 C ATOM 129 CG LEU A 11 -8.070 -2.488 -0.414 1.00 0.00 C ATOM 130 CD1 LEU A 11 -8.366 -1.018 -0.160 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.956 -2.760 -1.907 1.00 0.00 C ATOM 0 H LEU A 11 -8.125 -4.818 1.563 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.209 -4.725 -0.689 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.846 -2.564 1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.948 -2.394 -0.156 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.897 -3.078 -0.019 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.281 -0.736 -0.681 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.492 -0.852 0.910 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.538 -0.411 -0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.876 -2.454 -2.404 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.118 -2.197 -2.317 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.792 -3.825 -2.071 1.00 0.00 H new ATOM 143 N VAL A 12 -4.386 -5.524 0.793 1.00 0.00 N ATOM 144 CA VAL A 12 -3.218 -5.879 1.590 1.00 0.00 C ATOM 145 C VAL A 12 -1.928 -5.484 0.879 1.00 0.00 C ATOM 146 O VAL A 12 -1.841 -5.537 -0.348 1.00 0.00 O ATOM 147 CB VAL A 12 -3.183 -7.388 1.893 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.718 -8.183 0.711 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.770 -7.828 2.246 1.00 0.00 C ATOM 0 H VAL A 12 -4.415 -5.958 -0.129 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.296 -5.330 2.528 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.825 -7.583 2.752 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.685 -9.247 0.944 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.747 -7.887 0.509 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.105 -7.985 -0.168 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.764 -8.897 2.457 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.104 -7.620 1.409 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.428 -7.283 3.126 1.00 0.00 H new ATOM 159 N CYS A 13 -0.927 -5.089 1.658 1.00 0.00 N ATOM 160 CA CYS A 13 0.360 -4.685 1.105 1.00 0.00 C ATOM 161 C CYS A 13 1.156 -5.900 0.636 1.00 0.00 C ATOM 162 O CYS A 13 1.564 -6.736 1.442 1.00 0.00 O ATOM 163 CB CYS A 13 1.165 -3.906 2.147 1.00 0.00 C ATOM 164 SG CYS A 13 2.694 -3.159 1.498 1.00 0.00 S ATOM 0 H CYS A 13 -0.982 -5.040 2.675 1.00 0.00 H new ATOM 0 HA CYS A 13 0.172 -4.041 0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.536 -3.118 2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.421 -4.576 2.968 1.00 0.00 H new ATOM 169 N ASN A 14 1.373 -5.990 -0.672 1.00 0.00 N ATOM 170 CA ASN A 14 2.120 -7.102 -1.248 1.00 0.00 C ATOM 171 C ASN A 14 3.593 -7.027 -0.860 1.00 0.00 C ATOM 172 O ASN A 14 4.380 -7.910 -1.201 1.00 0.00 O ATOM 173 CB ASN A 14 1.981 -7.101 -2.772 1.00 0.00 C ATOM 174 CG ASN A 14 0.791 -7.914 -3.245 1.00 0.00 C ATOM 175 OD1 ASN A 14 0.942 -9.043 -3.711 1.00 0.00 O ATOM 176 ND2 ASN A 14 -0.401 -7.340 -3.128 1.00 0.00 N ATOM 0 H ASN A 14 1.042 -5.306 -1.353 1.00 0.00 H new ATOM 0 HA ASN A 14 1.706 -8.029 -0.852 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.879 -6.074 -3.124 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.892 -7.502 -3.217 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.238 -7.837 -3.431 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.479 -6.402 -2.736 1.00 0.00 H new ATOM 183 N GLU A 15 3.958 -5.968 -0.145 1.00 0.00 N ATOM 184 CA GLU A 15 5.337 -5.778 0.289 1.00 0.00 C ATOM 185 C GLU A 15 5.568 -6.409 1.659 1.00 0.00 C ATOM 186 O GLU A 15 6.588 -7.059 1.892 1.00 0.00 O ATOM 187 CB GLU A 15 5.680 -4.288 0.338 1.00 0.00 C ATOM 188 CG GLU A 15 5.276 -3.529 -0.916 1.00 0.00 C ATOM 189 CD GLU A 15 6.372 -3.508 -1.963 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.194 -4.448 -1.980 1.00 0.00 O ATOM 191 OE2 GLU A 15 6.408 -2.552 -2.766 1.00 0.00 O ATOM 0 H GLU A 15 3.318 -5.229 0.146 1.00 0.00 H new ATOM 0 HA GLU A 15 5.989 -6.270 -0.433 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.187 -3.838 1.200 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.753 -4.176 0.491 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.382 -3.986 -1.340 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.015 -2.505 -0.648 1.00 0.00 H new ATOM 198 N CYS A 16 4.614 -6.213 2.563 1.00 0.00 N ATOM 199 CA CYS A 16 4.712 -6.761 3.910 1.00 0.00 C ATOM 200 C CYS A 16 3.585 -7.755 4.176 1.00 0.00 C ATOM 201 O CYS A 16 3.778 -8.760 4.858 1.00 0.00 O ATOM 202 CB CYS A 16 4.669 -5.635 4.945 1.00 0.00 C ATOM 203 SG CYS A 16 3.145 -4.638 4.897 1.00 0.00 S ATOM 0 H CYS A 16 3.764 -5.678 2.387 1.00 0.00 H new ATOM 0 HA CYS A 16 5.663 -7.286 3.994 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.777 -6.066 5.940 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.525 -4.979 4.788 1.00 0.00 H new ATOM 208 N GLY A 17 2.406 -7.465 3.632 1.00 0.00 N ATOM 209 CA GLY A 17 1.266 -8.342 3.822 1.00 0.00 C ATOM 210 C GLY A 17 0.321 -7.840 4.896 1.00 0.00 C ATOM 211 O GLY A 17 -0.167 -8.617 5.717 1.00 0.00 O ATOM 0 H GLY A 17 2.221 -6.639 3.064 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.724 -8.437 2.881 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.618 -9.338 4.089 1.00 0.00 H new ATOM 215 N LYS A 18 0.063 -6.537 4.892 1.00 0.00 N ATOM 216 CA LYS A 18 -0.830 -5.931 5.873 1.00 0.00 C ATOM 217 C LYS A 18 -2.126 -5.467 5.217 1.00 0.00 C ATOM 218 O LYS A 18 -2.112 -4.638 4.306 1.00 0.00 O ATOM 219 CB LYS A 18 -0.141 -4.748 6.558 1.00 0.00 C ATOM 220 CG LYS A 18 -0.711 -4.421 7.927 1.00 0.00 C ATOM 221 CD LYS A 18 -0.042 -3.199 8.532 1.00 0.00 C ATOM 222 CE LYS A 18 -0.721 -2.774 9.825 1.00 0.00 C ATOM 223 NZ LYS A 18 -0.439 -3.722 10.938 1.00 0.00 N ATOM 0 H LYS A 18 0.460 -5.880 4.220 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.072 -6.686 6.621 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.922 -4.967 6.659 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.226 -3.869 5.919 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.784 -4.246 7.843 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.579 -5.275 8.591 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.008 -3.417 8.726 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.070 -2.376 7.818 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.381 -1.776 10.103 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.797 -2.711 9.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.920 -3.397 11.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.786 -4.669 10.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.586 -3.763 11.107 1.00 0.00 H new ATOM 237 N THR A 19 -3.247 -6.007 5.685 1.00 0.00 N ATOM 238 CA THR A 19 -4.552 -5.649 5.144 1.00 0.00 C ATOM 239 C THR A 19 -5.008 -4.289 5.662 1.00 0.00 C ATOM 240 O THR A 19 -4.648 -3.882 6.767 1.00 0.00 O ATOM 241 CB THR A 19 -5.617 -6.704 5.499 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.801 -6.755 6.918 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.210 -8.076 4.985 1.00 0.00 C ATOM 0 H THR A 19 -3.277 -6.694 6.438 1.00 0.00 H new ATOM 0 HA THR A 19 -4.443 -5.604 4.060 1.00 0.00 H new ATOM 0 HB THR A 19 -6.554 -6.418 5.022 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.481 -7.427 7.136 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.977 -8.805 5.247 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.099 -8.040 3.901 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.262 -8.368 5.438 1.00 0.00 H new ATOM 251 N PHE A 20 -5.802 -3.591 4.857 1.00 0.00 N ATOM 252 CA PHE A 20 -6.307 -2.276 5.235 1.00 0.00 C ATOM 253 C PHE A 20 -7.805 -2.171 4.966 1.00 0.00 C ATOM 254 O PHE A 20 -8.415 -3.091 4.419 1.00 0.00 O ATOM 255 CB PHE A 20 -5.562 -1.181 4.469 1.00 0.00 C ATOM 256 CG PHE A 20 -4.117 -1.054 4.859 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.197 -2.018 4.480 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.679 0.029 5.604 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.866 -1.904 4.836 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.350 0.148 5.963 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.442 -0.820 5.580 1.00 0.00 C ATOM 0 H PHE A 20 -6.110 -3.914 3.939 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.137 -2.142 6.303 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.625 -1.389 3.401 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.061 -0.227 4.638 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.523 -2.868 3.900 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.384 0.789 5.907 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.158 -2.662 4.533 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.021 0.998 6.543 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.403 -0.730 5.861 1.00 0.00 H new ATOM 271 N ARG A 21 -8.393 -1.044 5.354 1.00 0.00 N ATOM 272 CA ARG A 21 -9.820 -0.818 5.157 1.00 0.00 C ATOM 273 C ARG A 21 -10.086 -0.177 3.798 1.00 0.00 C ATOM 274 O ARG A 21 -10.804 -0.735 2.969 1.00 0.00 O ATOM 275 CB ARG A 21 -10.376 0.071 6.271 1.00 0.00 C ATOM 276 CG ARG A 21 -11.828 0.469 6.064 1.00 0.00 C ATOM 277 CD ARG A 21 -12.777 -0.542 6.688 1.00 0.00 C ATOM 278 NE ARG A 21 -12.716 -1.837 6.015 1.00 0.00 N ATOM 279 CZ ARG A 21 -13.394 -2.123 4.909 1.00 0.00 C ATOM 280 NH1 ARG A 21 -14.179 -1.210 4.354 1.00 0.00 N ATOM 281 NH2 ARG A 21 -13.286 -3.324 4.356 1.00 0.00 N ATOM 0 H ARG A 21 -7.903 -0.273 5.807 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.323 -1.784 5.188 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.284 -0.453 7.223 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.768 0.973 6.343 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.003 1.452 6.501 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.035 0.553 4.997 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.530 -0.669 7.742 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -13.796 -0.158 6.644 1.00 0.00 H new ATOM 0 HE ARG A 21 -12.120 -2.561 6.416 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -14.263 -0.285 4.776 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -14.698 -1.432 3.505 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.682 -4.028 4.780 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.807 -3.543 3.507 1.00 0.00 H new ATOM 295 N GLN A 22 -9.503 0.997 3.579 1.00 0.00 N ATOM 296 CA GLN A 22 -9.679 1.714 2.322 1.00 0.00 C ATOM 297 C GLN A 22 -8.426 1.614 1.458 1.00 0.00 C ATOM 298 O GLN A 22 -7.412 1.058 1.880 1.00 0.00 O ATOM 299 CB GLN A 22 -10.013 3.182 2.590 1.00 0.00 C ATOM 300 CG GLN A 22 -9.018 3.875 3.507 1.00 0.00 C ATOM 301 CD GLN A 22 -9.250 5.370 3.597 1.00 0.00 C ATOM 302 OE1 GLN A 22 -8.427 6.166 3.144 1.00 0.00 O ATOM 303 NE2 GLN A 22 -10.375 5.760 4.184 1.00 0.00 N ATOM 0 H GLN A 22 -8.905 1.472 4.255 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.507 1.253 1.783 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.052 3.716 1.641 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.007 3.245 3.033 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.085 3.440 4.504 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.007 3.689 3.146 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -11.029 5.066 4.545 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -10.585 6.754 4.274 1.00 0.00 H new ATOM 312 N SER A 23 -8.503 2.156 0.247 1.00 0.00 N ATOM 313 CA SER A 23 -7.376 2.125 -0.678 1.00 0.00 C ATOM 314 C SER A 23 -6.295 3.112 -0.250 1.00 0.00 C ATOM 315 O SER A 23 -5.177 2.720 0.082 1.00 0.00 O ATOM 316 CB SER A 23 -7.845 2.448 -2.098 1.00 0.00 C ATOM 317 OG SER A 23 -8.939 1.628 -2.472 1.00 0.00 O ATOM 0 H SER A 23 -9.334 2.622 -0.117 1.00 0.00 H new ATOM 0 HA SER A 23 -6.953 1.121 -0.663 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.135 3.497 -2.159 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.022 2.304 -2.798 1.00 0.00 H new ATOM 0 HG SER A 23 -9.221 1.855 -3.383 1.00 0.00 H new ATOM 323 N SER A 24 -6.637 4.397 -0.262 1.00 0.00 N ATOM 324 CA SER A 24 -5.696 5.442 0.121 1.00 0.00 C ATOM 325 C SER A 24 -4.840 4.996 1.302 1.00 0.00 C ATOM 326 O SER A 24 -3.643 5.282 1.359 1.00 0.00 O ATOM 327 CB SER A 24 -6.445 6.728 0.476 1.00 0.00 C ATOM 328 OG SER A 24 -5.543 7.791 0.729 1.00 0.00 O ATOM 0 H SER A 24 -7.559 4.739 -0.533 1.00 0.00 H new ATOM 0 HA SER A 24 -5.040 5.635 -0.728 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.113 7.001 -0.341 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.068 6.559 1.354 1.00 0.00 H new ATOM 0 HG SER A 24 -6.047 8.601 0.952 1.00 0.00 H new ATOM 334 N CYS A 25 -5.461 4.295 2.244 1.00 0.00 N ATOM 335 CA CYS A 25 -4.758 3.810 3.426 1.00 0.00 C ATOM 336 C CYS A 25 -3.625 2.866 3.035 1.00 0.00 C ATOM 337 O CYS A 25 -2.456 3.132 3.314 1.00 0.00 O ATOM 338 CB CYS A 25 -5.730 3.097 4.367 1.00 0.00 C ATOM 339 SG CYS A 25 -6.573 4.197 5.528 1.00 0.00 S ATOM 0 H CYS A 25 -6.451 4.050 2.212 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.330 4.669 3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.478 2.573 3.771 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.184 2.340 4.931 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.375 3.503 6.279 1.00 0.00 H new ATOM 345 N LEU A 26 -3.980 1.760 2.389 1.00 0.00 N ATOM 346 CA LEU A 26 -2.994 0.775 1.961 1.00 0.00 C ATOM 347 C LEU A 26 -1.943 1.412 1.058 1.00 0.00 C ATOM 348 O LEU A 26 -0.743 1.308 1.315 1.00 0.00 O ATOM 349 CB LEU A 26 -3.681 -0.378 1.227 1.00 0.00 C ATOM 350 CG LEU A 26 -2.764 -1.312 0.436 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.926 -2.162 1.379 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.580 -2.195 -0.498 1.00 0.00 C ATOM 0 H LEU A 26 -4.943 1.524 2.151 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.496 0.387 2.850 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.229 -0.973 1.958 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.417 0.042 0.542 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.090 -0.704 -0.167 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.280 -2.820 0.798 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.314 -1.514 2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.583 -2.762 2.009 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.911 -2.853 -1.053 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.278 -2.795 0.086 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.136 -1.570 -1.197 1.00 0.00 H new ATOM 364 N SER A 27 -2.401 2.075 0.001 1.00 0.00 N ATOM 365 CA SER A 27 -1.501 2.729 -0.941 1.00 0.00 C ATOM 366 C SER A 27 -0.580 3.709 -0.221 1.00 0.00 C ATOM 367 O SER A 27 0.644 3.617 -0.320 1.00 0.00 O ATOM 368 CB SER A 27 -2.301 3.462 -2.020 1.00 0.00 C ATOM 369 OG SER A 27 -3.129 4.461 -1.450 1.00 0.00 O ATOM 0 H SER A 27 -3.391 2.173 -0.224 1.00 0.00 H new ATOM 0 HA SER A 27 -0.888 1.961 -1.413 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.618 3.917 -2.738 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.913 2.748 -2.571 1.00 0.00 H new ATOM 0 HG SER A 27 -3.629 4.916 -2.160 1.00 0.00 H new ATOM 375 N LYS A 28 -1.177 4.649 0.504 1.00 0.00 N ATOM 376 CA LYS A 28 -0.413 5.647 1.242 1.00 0.00 C ATOM 377 C LYS A 28 0.594 4.981 2.174 1.00 0.00 C ATOM 378 O LYS A 28 1.509 5.631 2.683 1.00 0.00 O ATOM 379 CB LYS A 28 -1.354 6.545 2.049 1.00 0.00 C ATOM 380 CG LYS A 28 -0.668 7.760 2.651 1.00 0.00 C ATOM 381 CD LYS A 28 -1.342 8.198 3.940 1.00 0.00 C ATOM 382 CE LYS A 28 -0.733 7.507 5.150 1.00 0.00 C ATOM 383 NZ LYS A 28 -1.688 7.445 6.292 1.00 0.00 N ATOM 0 H LYS A 28 -2.189 4.740 0.596 1.00 0.00 H new ATOM 0 HA LYS A 28 0.133 6.257 0.522 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.166 6.879 1.403 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.804 5.959 2.850 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.379 7.528 2.847 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.684 8.581 1.934 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.249 9.278 4.052 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.407 7.973 3.889 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.428 6.497 4.876 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.167 8.039 5.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.236 6.967 7.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.960 8.410 6.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.536 6.915 6.007 1.00 0.00 H new ATOM 397 N HIS A 29 0.422 3.681 2.393 1.00 0.00 N ATOM 398 CA HIS A 29 1.318 2.927 3.262 1.00 0.00 C ATOM 399 C HIS A 29 2.405 2.230 2.449 1.00 0.00 C ATOM 400 O HIS A 29 3.553 2.139 2.882 1.00 0.00 O ATOM 401 CB HIS A 29 0.530 1.896 4.071 1.00 0.00 C ATOM 402 CG HIS A 29 1.322 0.672 4.414 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.937 0.491 5.635 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.595 -0.438 3.689 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.557 -0.675 5.645 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.364 -1.259 4.476 1.00 0.00 N ATOM 0 H HIS A 29 -0.330 3.128 1.981 1.00 0.00 H new ATOM 0 HA HIS A 29 1.795 3.628 3.947 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.178 2.361 4.992 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.353 1.600 3.505 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.916 1.154 6.410 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.269 -0.640 2.680 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.125 -1.082 6.469 1.00 0.00 H new ATOM 414 N GLN A 30 2.033 1.741 1.270 1.00 0.00 N ATOM 415 CA GLN A 30 2.977 1.052 0.399 1.00 0.00 C ATOM 416 C GLN A 30 4.172 1.943 0.077 1.00 0.00 C ATOM 417 O GLN A 30 5.297 1.463 -0.062 1.00 0.00 O ATOM 418 CB GLN A 30 2.286 0.619 -0.895 1.00 0.00 C ATOM 419 CG GLN A 30 1.155 -0.374 -0.678 1.00 0.00 C ATOM 420 CD GLN A 30 0.838 -1.179 -1.923 1.00 0.00 C ATOM 421 OE1 GLN A 30 0.514 -0.620 -2.971 1.00 0.00 O ATOM 422 NE2 GLN A 30 0.930 -2.499 -1.814 1.00 0.00 N ATOM 0 H GLN A 30 1.086 1.809 0.897 1.00 0.00 H new ATOM 0 HA GLN A 30 3.338 0.168 0.924 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.892 1.501 -1.399 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.026 0.175 -1.561 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.424 -1.054 0.131 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.261 0.163 -0.360 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.202 -2.920 -0.926 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.728 -3.092 -2.619 1.00 0.00 H new ATOM 431 N ARG A 31 3.920 3.243 -0.041 1.00 0.00 N ATOM 432 CA ARG A 31 4.975 4.201 -0.348 1.00 0.00 C ATOM 433 C ARG A 31 6.172 4.007 0.578 1.00 0.00 C ATOM 434 O ARG A 31 7.292 4.401 0.251 1.00 0.00 O ATOM 435 CB ARG A 31 4.446 5.631 -0.224 1.00 0.00 C ATOM 436 CG ARG A 31 3.663 5.882 1.054 1.00 0.00 C ATOM 437 CD ARG A 31 3.792 7.326 1.512 1.00 0.00 C ATOM 438 NE ARG A 31 3.532 7.473 2.942 1.00 0.00 N ATOM 439 CZ ARG A 31 3.909 8.530 3.653 1.00 0.00 C ATOM 440 NH1 ARG A 31 4.558 9.528 3.070 1.00 0.00 N ATOM 441 NH2 ARG A 31 3.636 8.590 4.950 1.00 0.00 N ATOM 0 H ARG A 31 2.994 3.657 0.071 1.00 0.00 H new ATOM 0 HA ARG A 31 5.300 4.029 -1.374 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.285 6.325 -0.268 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.807 5.849 -1.080 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.612 5.643 0.891 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.023 5.217 1.839 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.795 7.689 1.287 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.094 7.948 0.951 1.00 0.00 H new ATOM 0 HE ARG A 31 3.034 6.723 3.421 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.769 9.486 2.073 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.846 10.338 3.618 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.136 7.824 5.402 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.926 9.402 5.495 1.00 0.00 H new ATOM 455 N ILE A 32 5.927 3.400 1.734 1.00 0.00 N ATOM 456 CA ILE A 32 6.984 3.154 2.706 1.00 0.00 C ATOM 457 C ILE A 32 7.998 2.147 2.173 1.00 0.00 C ATOM 458 O ILE A 32 9.193 2.245 2.454 1.00 0.00 O ATOM 459 CB ILE A 32 6.413 2.634 4.039 1.00 0.00 C ATOM 460 CG1 ILE A 32 6.089 1.142 3.933 1.00 0.00 C ATOM 461 CG2 ILE A 32 5.173 3.425 4.429 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.595 0.538 5.228 1.00 0.00 C ATOM 0 H ILE A 32 5.005 3.070 2.020 1.00 0.00 H new ATOM 0 HA ILE A 32 7.481 4.108 2.880 1.00 0.00 H new ATOM 0 HB ILE A 32 7.165 2.769 4.816 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.333 0.997 3.162 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.982 0.607 3.609 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.781 3.046 5.373 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.433 4.478 4.541 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.415 3.319 3.653 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.385 -0.521 5.079 1.00 0.00 H new ATOM 0 HD12 ILE A 32 6.359 0.652 5.997 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.684 1.047 5.543 1.00 0.00 H new ATOM 474 N HIS A 33 7.514 1.180 1.400 1.00 0.00 N ATOM 475 CA HIS A 33 8.378 0.156 0.825 1.00 0.00 C ATOM 476 C HIS A 33 8.953 0.618 -0.511 1.00 0.00 C ATOM 477 O HIS A 33 10.169 0.637 -0.701 1.00 0.00 O ATOM 478 CB HIS A 33 7.603 -1.148 0.636 1.00 0.00 C ATOM 479 CG HIS A 33 6.880 -1.599 1.868 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.528 -2.074 2.989 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.558 -1.644 2.152 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.634 -2.393 3.908 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.431 -2.141 3.425 1.00 0.00 N ATOM 0 H HIS A 33 6.528 1.084 1.158 1.00 0.00 H new ATOM 0 HA HIS A 33 9.203 -0.018 1.515 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.882 -1.019 -0.172 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.295 -1.930 0.324 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.539 -2.165 3.092 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.752 -1.344 1.498 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.850 -2.792 4.888 1.00 0.00 H new ATOM 491 N SER A 34 8.070 0.990 -1.433 1.00 0.00 N ATOM 492 CA SER A 34 8.490 1.447 -2.752 1.00 0.00 C ATOM 493 C SER A 34 9.370 0.404 -3.435 1.00 0.00 C ATOM 494 O SER A 34 10.360 0.739 -4.082 1.00 0.00 O ATOM 495 CB SER A 34 9.245 2.773 -2.639 1.00 0.00 C ATOM 496 OG SER A 34 9.224 3.478 -3.868 1.00 0.00 O ATOM 0 H SER A 34 7.060 0.984 -1.290 1.00 0.00 H new ATOM 0 HA SER A 34 7.597 1.596 -3.359 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.796 3.385 -1.857 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.277 2.584 -2.342 1.00 0.00 H new ATOM 0 HG SER A 34 9.570 2.902 -4.581 1.00 0.00 H new ATOM 502 N GLY A 35 8.999 -0.864 -3.283 1.00 0.00 N ATOM 503 CA GLY A 35 9.764 -1.938 -3.890 1.00 0.00 C ATOM 504 C GLY A 35 9.198 -2.369 -5.228 1.00 0.00 C ATOM 505 O GLY A 35 8.358 -1.679 -5.805 1.00 0.00 O ATOM 0 H GLY A 35 8.183 -1.166 -2.751 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.796 -1.614 -4.023 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.783 -2.793 -3.215 1.00 0.00 H new ATOM 509 N GLU A 36 9.660 -3.513 -5.724 1.00 0.00 N ATOM 510 CA GLU A 36 9.196 -4.033 -7.004 1.00 0.00 C ATOM 511 C GLU A 36 8.260 -5.221 -6.802 1.00 0.00 C ATOM 512 O GLU A 36 8.212 -5.812 -5.723 1.00 0.00 O ATOM 513 CB GLU A 36 10.385 -4.449 -7.873 1.00 0.00 C ATOM 514 CG GLU A 36 11.251 -5.526 -7.243 1.00 0.00 C ATOM 515 CD GLU A 36 11.950 -6.390 -8.275 1.00 0.00 C ATOM 516 OE1 GLU A 36 12.337 -5.853 -9.334 1.00 0.00 O ATOM 517 OE2 GLU A 36 12.111 -7.602 -8.022 1.00 0.00 O ATOM 0 H GLU A 36 10.355 -4.097 -5.258 1.00 0.00 H new ATOM 0 HA GLU A 36 8.645 -3.240 -7.510 1.00 0.00 H new ATOM 0 HB2 GLU A 36 10.015 -4.808 -8.833 1.00 0.00 H new ATOM 0 HB3 GLU A 36 11.000 -3.572 -8.076 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.997 -5.058 -6.601 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.633 -6.157 -6.605 1.00 0.00 H new ATOM 524 N LYS A 37 7.515 -5.565 -7.847 1.00 0.00 N ATOM 525 CA LYS A 37 6.580 -6.682 -7.787 1.00 0.00 C ATOM 526 C LYS A 37 7.324 -8.013 -7.750 1.00 0.00 C ATOM 527 O LYS A 37 8.475 -8.120 -8.175 1.00 0.00 O ATOM 528 CB LYS A 37 5.634 -6.647 -8.989 1.00 0.00 C ATOM 529 CG LYS A 37 4.520 -5.623 -8.857 1.00 0.00 C ATOM 530 CD LYS A 37 3.378 -6.149 -8.004 1.00 0.00 C ATOM 531 CE LYS A 37 2.439 -7.032 -8.812 1.00 0.00 C ATOM 532 NZ LYS A 37 1.290 -7.511 -7.996 1.00 0.00 N ATOM 0 H LYS A 37 7.541 -5.085 -8.747 1.00 0.00 H new ATOM 0 HA LYS A 37 5.997 -6.587 -6.871 1.00 0.00 H new ATOM 0 HB2 LYS A 37 6.211 -6.430 -9.888 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.194 -7.635 -9.123 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.915 -4.709 -8.414 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.146 -5.361 -9.847 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.781 -6.716 -7.165 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.820 -5.312 -7.584 1.00 0.00 H new ATOM 0 HE2 LYS A 37 2.067 -6.475 -9.672 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.990 -7.888 -9.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.673 -8.109 -8.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.644 -8.064 -7.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.749 -6.695 -7.646 1.00 0.00 H new ATOM 546 N PRO A 38 6.654 -9.053 -7.232 1.00 0.00 N ATOM 547 CA PRO A 38 7.232 -10.396 -7.130 1.00 0.00 C ATOM 548 C PRO A 38 7.403 -11.059 -8.493 1.00 0.00 C ATOM 549 O PRO A 38 6.516 -11.772 -8.962 1.00 0.00 O ATOM 550 CB PRO A 38 6.207 -11.160 -6.288 1.00 0.00 C ATOM 551 CG PRO A 38 4.920 -10.445 -6.517 1.00 0.00 C ATOM 552 CD PRO A 38 5.279 -8.997 -6.707 1.00 0.00 C ATOM 0 HA PRO A 38 8.232 -10.378 -6.696 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.140 -12.203 -6.596 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.480 -11.156 -5.233 1.00 0.00 H new ATOM 0 HG2 PRO A 38 4.406 -10.838 -7.394 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.247 -10.572 -5.669 1.00 0.00 H new ATOM 0 HD2 PRO A 38 4.602 -8.503 -7.404 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.229 -8.444 -5.769 1.00 0.00 H new ATOM 560 N SER A 39 8.549 -10.819 -9.123 1.00 0.00 N ATOM 561 CA SER A 39 8.834 -11.391 -10.434 1.00 0.00 C ATOM 562 C SER A 39 7.748 -11.016 -11.438 1.00 0.00 C ATOM 563 O SER A 39 7.325 -11.839 -12.248 1.00 0.00 O ATOM 564 CB SER A 39 8.950 -12.913 -10.335 1.00 0.00 C ATOM 565 OG SER A 39 9.305 -13.479 -11.585 1.00 0.00 O ATOM 0 H SER A 39 9.294 -10.233 -8.747 1.00 0.00 H new ATOM 0 HA SER A 39 9.783 -10.983 -10.783 1.00 0.00 H new ATOM 0 HB2 SER A 39 9.698 -13.176 -9.587 1.00 0.00 H new ATOM 0 HB3 SER A 39 8.002 -13.332 -9.998 1.00 0.00 H new ATOM 0 HG SER A 39 8.672 -13.181 -12.271 1.00 0.00 H new ATOM 571 N GLY A 40 7.302 -9.765 -11.377 1.00 0.00 N ATOM 572 CA GLY A 40 6.269 -9.301 -12.286 1.00 0.00 C ATOM 573 C GLY A 40 6.839 -8.749 -13.577 1.00 0.00 C ATOM 574 O GLY A 40 7.603 -9.413 -14.278 1.00 0.00 O ATOM 0 H GLY A 40 7.637 -9.065 -10.715 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.593 -10.125 -12.514 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.677 -8.529 -11.795 1.00 0.00 H new ATOM 578 N PRO A 41 6.463 -7.505 -13.910 1.00 0.00 N ATOM 579 CA PRO A 41 6.929 -6.836 -15.128 1.00 0.00 C ATOM 580 C PRO A 41 8.410 -6.477 -15.062 1.00 0.00 C ATOM 581 O PRO A 41 8.952 -5.868 -15.984 1.00 0.00 O ATOM 582 CB PRO A 41 6.074 -5.569 -15.187 1.00 0.00 C ATOM 583 CG PRO A 41 5.689 -5.306 -13.772 1.00 0.00 C ATOM 584 CD PRO A 41 5.555 -6.655 -13.122 1.00 0.00 C ATOM 0 HA PRO A 41 6.830 -7.474 -16.006 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.633 -4.733 -15.607 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.196 -5.713 -15.816 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.444 -4.703 -13.268 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.752 -4.752 -13.719 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.843 -6.625 -12.071 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.528 -7.020 -13.161 1.00 0.00 H new ATOM 592 N SER A 42 9.058 -6.859 -13.967 1.00 0.00 N ATOM 593 CA SER A 42 10.476 -6.574 -13.780 1.00 0.00 C ATOM 594 C SER A 42 10.752 -5.079 -13.911 1.00 0.00 C ATOM 595 O SER A 42 11.742 -4.670 -14.517 1.00 0.00 O ATOM 596 CB SER A 42 11.313 -7.350 -14.798 1.00 0.00 C ATOM 597 OG SER A 42 11.559 -8.673 -14.354 1.00 0.00 O ATOM 0 H SER A 42 8.624 -7.366 -13.196 1.00 0.00 H new ATOM 0 HA SER A 42 10.755 -6.890 -12.775 1.00 0.00 H new ATOM 0 HB2 SER A 42 10.794 -7.375 -15.756 1.00 0.00 H new ATOM 0 HB3 SER A 42 12.260 -6.836 -14.962 1.00 0.00 H new ATOM 0 HG SER A 42 12.094 -9.148 -15.023 1.00 0.00 H new ATOM 603 N SER A 43 9.867 -4.268 -13.340 1.00 0.00 N ATOM 604 CA SER A 43 10.012 -2.818 -13.396 1.00 0.00 C ATOM 605 C SER A 43 9.385 -2.162 -12.170 1.00 0.00 C ATOM 606 O SER A 43 8.427 -2.679 -11.596 1.00 0.00 O ATOM 607 CB SER A 43 9.365 -2.269 -14.669 1.00 0.00 C ATOM 608 OG SER A 43 9.834 -0.963 -14.957 1.00 0.00 O ATOM 0 H SER A 43 9.042 -4.590 -12.834 1.00 0.00 H new ATOM 0 HA SER A 43 11.076 -2.584 -13.408 1.00 0.00 H new ATOM 0 HB2 SER A 43 9.585 -2.931 -15.507 1.00 0.00 H new ATOM 0 HB3 SER A 43 8.281 -2.252 -14.552 1.00 0.00 H new ATOM 0 HG SER A 43 9.407 -0.635 -15.776 1.00 0.00 H new ATOM 614 N GLY A 44 9.933 -1.017 -11.773 1.00 0.00 N ATOM 615 CA GLY A 44 9.416 -0.308 -10.618 1.00 0.00 C ATOM 616 C GLY A 44 9.442 1.197 -10.801 1.00 0.00 C ATOM 617 O GLY A 44 8.793 1.699 -11.718 1.00 0.00 O ATOM 0 H GLY A 44 10.726 -0.568 -12.231 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.392 -0.630 -10.426 1.00 0.00 H new ATOM 0 HA3 GLY A 44 10.004 -0.574 -9.739 1.00 0.00 H new TER 621 GLY A 44 HETATM 622 ZN ZN A 200 3.576 -2.692 3.641 1.00 0.00 ZN