USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 316 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 43 CYS SG : rot 100:sc= 0.686 USER MOD Set 1.2: A 45 CYS SG : rot -76:sc= -0.69 USER MOD Set 1.3: A 47 ASN : amide:sc= 0.187 X(o=-8.2,f=-8.5) USER MOD Set 1.4: A 59 HIS :FLIP no HE2:sc= -9.34! C(o=-8.9!,f=-8.2!) USER MOD Set 1.5: A 61 CYS SG : rot 127:sc= 0.997 USER MOD Set 2.1: A 28 CYS SG : rot 161:sc= -0.115 USER MOD Set 2.2: A 31 CYS SG : rot -47:sc= 0.9 USER MOD Set 2.3: A 50 CYS SG : rot -123:sc= 0.477 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -4.99! C(o=-3.7!,f=-5.5!) USER MOD Set 3.1: A 33 LYS NZ :NH3+ 180:sc=-0.000406 (180deg=0) USER MOD Set 3.2: A 34 LYS NZ :NH3+ -110:sc= -0.439 (180deg=-1.11) 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= -0.0511 USER MOD Single : A 5 SER OG : rot 32:sc= 1.16 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -2.48! C(o=-2.5!,f=-5!) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-9.6e-05) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.0013) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -70.141 55.324 4.520 1.00 0.00 N ATOM 2 CA GLY A 1 -70.043 54.003 5.111 1.00 0.00 C ATOM 3 C GLY A 1 -69.240 53.043 4.255 1.00 0.00 C ATOM 4 O GLY A 1 -69.513 52.885 3.065 1.00 0.00 O ATOM 0 H1 GLY A 1 -70.699 55.942 5.143 1.00 0.00 H new ATOM 0 H2 GLY A 1 -69.188 55.722 4.400 1.00 0.00 H new ATOM 0 H3 GLY A 1 -70.607 55.256 3.593 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -69.580 54.082 6.095 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -71.045 53.600 5.261 1.00 0.00 H new ATOM 8 N SER A 2 -68.246 52.402 4.861 1.00 0.00 N ATOM 9 CA SER A 2 -67.397 51.456 4.145 1.00 0.00 C ATOM 10 C SER A 2 -66.912 50.349 5.076 1.00 0.00 C ATOM 11 O SER A 2 -66.988 50.473 6.298 1.00 0.00 O ATOM 12 CB SER A 2 -66.200 52.181 3.527 1.00 0.00 C ATOM 13 OG SER A 2 -66.618 53.109 2.542 1.00 0.00 O ATOM 0 H SER A 2 -68.008 52.520 5.846 1.00 0.00 H new ATOM 0 HA SER A 2 -67.989 51.003 3.349 1.00 0.00 H new ATOM 0 HB2 SER A 2 -65.643 52.700 4.307 1.00 0.00 H new ATOM 0 HB3 SER A 2 -65.521 51.454 3.081 1.00 0.00 H new ATOM 0 HG SER A 2 -65.834 53.560 2.164 1.00 0.00 H new ATOM 19 N SER A 3 -66.412 49.267 4.488 1.00 0.00 N ATOM 20 CA SER A 3 -65.917 48.136 5.263 1.00 0.00 C ATOM 21 C SER A 3 -65.113 47.184 4.382 1.00 0.00 C ATOM 22 O SER A 3 -65.007 47.380 3.172 1.00 0.00 O ATOM 23 CB SER A 3 -67.083 47.386 5.912 1.00 0.00 C ATOM 24 OG SER A 3 -66.620 46.480 6.898 1.00 0.00 O ATOM 0 H SER A 3 -66.339 49.150 3.477 1.00 0.00 H new ATOM 0 HA SER A 3 -65.262 48.521 6.044 1.00 0.00 H new ATOM 0 HB2 SER A 3 -67.772 48.099 6.364 1.00 0.00 H new ATOM 0 HB3 SER A 3 -67.641 46.844 5.149 1.00 0.00 H new ATOM 0 HG SER A 3 -67.384 46.015 7.299 1.00 0.00 H new ATOM 30 N GLY A 4 -64.547 46.152 5.000 1.00 0.00 N ATOM 31 CA GLY A 4 -63.759 45.185 4.259 1.00 0.00 C ATOM 32 C GLY A 4 -63.064 44.187 5.164 1.00 0.00 C ATOM 33 O GLY A 4 -62.933 44.415 6.366 1.00 0.00 O ATOM 0 H GLY A 4 -64.620 45.968 6.001 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -64.406 44.651 3.563 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -63.013 45.710 3.662 1.00 0.00 H new ATOM 37 N SER A 5 -62.617 43.077 4.586 1.00 0.00 N ATOM 38 CA SER A 5 -61.937 42.038 5.349 1.00 0.00 C ATOM 39 C SER A 5 -61.203 41.074 4.422 1.00 0.00 C ATOM 40 O SER A 5 -61.481 41.015 3.224 1.00 0.00 O ATOM 41 CB SER A 5 -62.940 41.269 6.212 1.00 0.00 C ATOM 42 OG SER A 5 -63.160 41.928 7.447 1.00 0.00 O ATOM 0 H SER A 5 -62.714 42.874 3.591 1.00 0.00 H new ATOM 0 HA SER A 5 -61.205 42.520 5.997 1.00 0.00 H new ATOM 0 HB2 SER A 5 -63.884 41.169 5.676 1.00 0.00 H new ATOM 0 HB3 SER A 5 -62.569 40.261 6.395 1.00 0.00 H new ATOM 0 HG SER A 5 -63.075 42.896 7.321 1.00 0.00 H new ATOM 48 N SER A 6 -60.264 40.319 4.985 1.00 0.00 N ATOM 49 CA SER A 6 -59.487 39.360 4.208 1.00 0.00 C ATOM 50 C SER A 6 -58.605 38.512 5.119 1.00 0.00 C ATOM 51 O SER A 6 -58.531 38.747 6.325 1.00 0.00 O ATOM 52 CB SER A 6 -58.623 40.088 3.176 1.00 0.00 C ATOM 53 OG SER A 6 -58.414 39.284 2.028 1.00 0.00 O ATOM 0 H SER A 6 -60.023 40.353 5.976 1.00 0.00 H new ATOM 0 HA SER A 6 -60.183 38.701 3.688 1.00 0.00 H new ATOM 0 HB2 SER A 6 -59.105 41.022 2.887 1.00 0.00 H new ATOM 0 HB3 SER A 6 -57.663 40.350 3.620 1.00 0.00 H new ATOM 0 HG SER A 6 -57.861 39.772 1.383 1.00 0.00 H new ATOM 59 N GLY A 7 -57.936 37.524 4.532 1.00 0.00 N ATOM 60 CA GLY A 7 -57.067 36.655 5.305 1.00 0.00 C ATOM 61 C GLY A 7 -56.838 35.317 4.631 1.00 0.00 C ATOM 62 O GLY A 7 -57.789 34.592 4.338 1.00 0.00 O ATOM 0 H GLY A 7 -57.980 37.310 3.536 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -56.108 37.149 5.460 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -57.504 36.492 6.290 1.00 0.00 H new ATOM 66 N ILE A 8 -55.574 34.990 4.383 1.00 0.00 N ATOM 67 CA ILE A 8 -55.224 33.730 3.739 1.00 0.00 C ATOM 68 C ILE A 8 -53.910 33.181 4.284 1.00 0.00 C ATOM 69 O ILE A 8 -52.990 33.937 4.596 1.00 0.00 O ATOM 70 CB ILE A 8 -55.105 33.893 2.212 1.00 0.00 C ATOM 71 CG1 ILE A 8 -54.131 35.023 1.872 1.00 0.00 C ATOM 72 CG2 ILE A 8 -56.472 34.162 1.600 1.00 0.00 C ATOM 73 CD1 ILE A 8 -53.503 34.887 0.503 1.00 0.00 C ATOM 0 H ILE A 8 -54.776 35.580 4.618 1.00 0.00 H new ATOM 0 HA ILE A 8 -56.028 33.028 3.960 1.00 0.00 H new ATOM 0 HB ILE A 8 -54.717 32.965 1.791 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -54.658 35.975 1.928 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -53.342 35.050 2.624 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -56.372 34.275 0.521 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -57.138 33.327 1.817 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -56.887 35.077 2.023 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -52.824 35.722 0.329 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -52.948 33.951 0.449 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -54.284 34.890 -0.257 1.00 0.00 H new ATOM 85 N HIS A 9 -53.829 31.858 4.395 1.00 0.00 N ATOM 86 CA HIS A 9 -52.626 31.206 4.900 1.00 0.00 C ATOM 87 C HIS A 9 -52.332 29.928 4.120 1.00 0.00 C ATOM 88 O HIS A 9 -53.095 28.963 4.180 1.00 0.00 O ATOM 89 CB HIS A 9 -52.781 30.886 6.387 1.00 0.00 C ATOM 90 CG HIS A 9 -52.965 32.099 7.245 1.00 0.00 C ATOM 91 ND1 HIS A 9 -54.006 32.989 7.078 1.00 0.00 N ATOM 92 CD2 HIS A 9 -52.236 32.568 8.285 1.00 0.00 C ATOM 93 CE1 HIS A 9 -53.908 33.953 7.975 1.00 0.00 C ATOM 94 NE2 HIS A 9 -52.842 33.721 8.721 1.00 0.00 N ATOM 0 H HIS A 9 -54.582 31.218 4.142 1.00 0.00 H new ATOM 0 HA HIS A 9 -51.788 31.891 4.769 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -53.636 30.224 6.520 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -51.900 30.341 6.727 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -51.344 32.119 8.696 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -54.584 34.789 8.081 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -52.521 34.303 9.495 1.00 0.00 H new ATOM 102 N HIS A 10 -51.223 29.929 3.388 1.00 0.00 N ATOM 103 CA HIS A 10 -50.829 28.770 2.596 1.00 0.00 C ATOM 104 C HIS A 10 -49.408 28.933 2.064 1.00 0.00 C ATOM 105 O HIS A 10 -49.156 29.750 1.177 1.00 0.00 O ATOM 106 CB HIS A 10 -51.801 28.565 1.434 1.00 0.00 C ATOM 107 CG HIS A 10 -51.533 27.324 0.640 1.00 0.00 C ATOM 108 ND1 HIS A 10 -51.453 27.314 -0.737 1.00 0.00 N ATOM 109 CD2 HIS A 10 -51.324 26.047 1.037 1.00 0.00 C ATOM 110 CE1 HIS A 10 -51.208 26.084 -1.152 1.00 0.00 C ATOM 111 NE2 HIS A 10 -51.125 25.296 -0.096 1.00 0.00 N ATOM 0 H HIS A 10 -50.581 30.719 3.327 1.00 0.00 H new ATOM 0 HA HIS A 10 -50.858 27.893 3.242 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -52.818 28.524 1.825 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -51.749 29.429 0.771 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -51.315 25.686 2.055 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -51.095 25.775 -2.181 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -50.943 24.293 -0.118 1.00 0.00 H new ATOM 119 N LEU A 11 -48.484 28.151 2.611 1.00 0.00 N ATOM 120 CA LEU A 11 -47.087 28.209 2.191 1.00 0.00 C ATOM 121 C LEU A 11 -46.414 26.850 2.353 1.00 0.00 C ATOM 122 O LEU A 11 -46.191 26.369 3.464 1.00 0.00 O ATOM 123 CB LEU A 11 -46.334 29.265 3.003 1.00 0.00 C ATOM 124 CG LEU A 11 -46.423 30.700 2.483 1.00 0.00 C ATOM 125 CD1 LEU A 11 -46.295 31.691 3.630 1.00 0.00 C ATOM 126 CD2 LEU A 11 -45.351 30.954 1.434 1.00 0.00 C ATOM 0 H LEU A 11 -48.676 27.470 3.346 1.00 0.00 H new ATOM 0 HA LEU A 11 -47.060 28.484 1.136 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -46.712 29.246 4.025 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -45.283 28.980 3.046 1.00 0.00 H new ATOM 0 HG LEU A 11 -47.399 30.838 2.017 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -46.361 32.707 3.242 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -47.099 31.524 4.347 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -45.334 31.553 4.125 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -45.429 31.980 1.075 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -44.366 30.798 1.875 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -45.488 30.266 0.600 1.00 0.00 H new ATOM 138 N PRO A 12 -46.079 26.217 1.219 1.00 0.00 N ATOM 139 CA PRO A 12 -45.422 24.906 1.209 1.00 0.00 C ATOM 140 C PRO A 12 -43.984 24.974 1.711 1.00 0.00 C ATOM 141 O PRO A 12 -43.191 25.812 1.283 1.00 0.00 O ATOM 142 CB PRO A 12 -45.455 24.505 -0.268 1.00 0.00 C ATOM 143 CG PRO A 12 -45.522 25.795 -1.009 1.00 0.00 C ATOM 144 CD PRO A 12 -46.314 26.732 -0.140 1.00 0.00 C ATOM 0 HA PRO A 12 -45.919 24.195 1.869 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -44.567 23.936 -0.544 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -46.318 23.876 -0.488 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -44.523 26.189 -1.198 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -46.002 25.663 -1.979 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -45.973 27.762 -0.244 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -47.373 26.720 -0.397 1.00 0.00 H new ATOM 152 N PRO A 13 -43.638 24.071 2.641 1.00 0.00 N ATOM 153 CA PRO A 13 -42.293 24.007 3.221 1.00 0.00 C ATOM 154 C PRO A 13 -41.253 23.520 2.219 1.00 0.00 C ATOM 155 O PRO A 13 -41.591 23.088 1.117 1.00 0.00 O ATOM 156 CB PRO A 13 -42.447 23.001 4.364 1.00 0.00 C ATOM 157 CG PRO A 13 -43.600 22.146 3.964 1.00 0.00 C ATOM 158 CD PRO A 13 -44.533 23.042 3.197 1.00 0.00 C ATOM 0 HA PRO A 13 -41.941 24.987 3.543 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -41.541 22.409 4.495 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -42.638 23.505 5.312 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -43.270 21.308 3.349 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -44.095 21.724 4.839 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -45.057 22.498 2.411 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -45.294 23.478 3.844 1.00 0.00 H new ATOM 166 N VAL A 14 -39.984 23.591 2.609 1.00 0.00 N ATOM 167 CA VAL A 14 -38.893 23.155 1.745 1.00 0.00 C ATOM 168 C VAL A 14 -37.857 22.357 2.528 1.00 0.00 C ATOM 169 O VAL A 14 -37.448 22.751 3.620 1.00 0.00 O ATOM 170 CB VAL A 14 -38.199 24.353 1.070 1.00 0.00 C ATOM 171 CG1 VAL A 14 -37.596 25.279 2.115 1.00 0.00 C ATOM 172 CG2 VAL A 14 -37.135 23.871 0.095 1.00 0.00 C ATOM 0 H VAL A 14 -39.686 23.946 3.518 1.00 0.00 H new ATOM 0 HA VAL A 14 -39.333 22.519 0.977 1.00 0.00 H new ATOM 0 HB VAL A 14 -38.946 24.915 0.509 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -37.110 26.119 1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -38.384 25.650 2.770 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -36.861 24.732 2.705 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -36.655 24.730 -0.373 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -36.388 23.285 0.631 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -37.599 23.252 -0.673 1.00 0.00 H new ATOM 182 N LYS A 15 -37.435 21.230 1.963 1.00 0.00 N ATOM 183 CA LYS A 15 -36.445 20.375 2.606 1.00 0.00 C ATOM 184 C LYS A 15 -35.605 19.639 1.568 1.00 0.00 C ATOM 185 O LYS A 15 -35.938 19.624 0.383 1.00 0.00 O ATOM 186 CB LYS A 15 -37.134 19.367 3.528 1.00 0.00 C ATOM 187 CG LYS A 15 -37.588 19.962 4.850 1.00 0.00 C ATOM 188 CD LYS A 15 -38.525 19.024 5.591 1.00 0.00 C ATOM 189 CE LYS A 15 -37.777 17.837 6.178 1.00 0.00 C ATOM 190 NZ LYS A 15 -37.100 18.186 7.458 1.00 0.00 N ATOM 0 H LYS A 15 -37.764 20.888 1.060 1.00 0.00 H new ATOM 0 HA LYS A 15 -35.785 21.008 3.199 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -37.998 18.947 3.012 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -36.450 18.542 3.727 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -36.718 20.175 5.472 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -38.091 20.912 4.669 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -39.030 19.568 6.389 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -39.298 18.668 4.910 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -38.474 17.016 6.348 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -37.037 17.483 5.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -36.601 17.351 7.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -36.416 18.952 7.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -37.809 18.499 8.151 1.00 0.00 H new ATOM 204 N ALA A 16 -34.514 19.028 2.020 1.00 0.00 N ATOM 205 CA ALA A 16 -33.629 18.287 1.130 1.00 0.00 C ATOM 206 C ALA A 16 -32.572 17.523 1.919 1.00 0.00 C ATOM 207 O ALA A 16 -31.753 18.105 2.631 1.00 0.00 O ATOM 208 CB ALA A 16 -32.969 19.232 0.136 1.00 0.00 C ATOM 0 H ALA A 16 -34.222 19.032 2.997 1.00 0.00 H new ATOM 0 HA ALA A 16 -34.229 17.562 0.581 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -32.311 18.665 -0.523 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -33.736 19.729 -0.458 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -32.387 19.979 0.676 1.00 0.00 H new ATOM 214 N PRO A 17 -32.588 16.188 1.793 1.00 0.00 N ATOM 215 CA PRO A 17 -31.637 15.315 2.488 1.00 0.00 C ATOM 216 C PRO A 17 -30.221 15.448 1.938 1.00 0.00 C ATOM 217 O PRO A 17 -29.987 15.260 0.743 1.00 0.00 O ATOM 218 CB PRO A 17 -32.185 13.911 2.221 1.00 0.00 C ATOM 219 CG PRO A 17 -32.958 14.039 0.955 1.00 0.00 C ATOM 220 CD PRO A 17 -33.536 15.427 0.962 1.00 0.00 C ATOM 0 HA PRO A 17 -31.555 15.561 3.547 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -31.379 13.184 2.121 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -32.820 13.572 3.040 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -32.315 13.888 0.088 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -33.746 13.288 0.901 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -33.607 15.838 -0.045 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -34.541 15.441 1.384 1.00 0.00 H new ATOM 402 N HIS A 27 -5.273 5.360 -5.943 1.00 0.00 N ATOM 403 CA HIS A 27 -4.892 4.906 -7.276 1.00 0.00 C ATOM 404 C HIS A 27 -3.376 4.775 -7.392 1.00 0.00 C ATOM 405 O HIS A 27 -2.629 5.578 -6.833 1.00 0.00 O ATOM 406 CB HIS A 27 -5.414 5.875 -8.336 1.00 0.00 C ATOM 407 CG HIS A 27 -5.083 7.308 -8.053 1.00 0.00 C ATOM 408 ND1 HIS A 27 -6.021 8.229 -7.637 1.00 0.00 N ATOM 409 CD2 HIS A 27 -3.908 7.977 -8.127 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.438 9.403 -7.469 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.156 9.276 -7.759 1.00 0.00 N ATOM 0 HA HIS A 27 -5.338 3.925 -7.440 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.998 5.599 -9.305 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.496 5.769 -8.412 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.954 7.565 -8.421 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.927 10.311 -7.149 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.462 10.022 -7.716 1.00 0.00 H new ATOM 419 N CYS A 28 -2.930 3.757 -8.120 1.00 0.00 N ATOM 420 CA CYS A 28 -1.504 3.519 -8.308 1.00 0.00 C ATOM 421 C CYS A 28 -0.754 4.833 -8.505 1.00 0.00 C ATOM 422 O CYS A 28 -1.290 5.788 -9.067 1.00 0.00 O ATOM 423 CB CYS A 28 -1.273 2.603 -9.512 1.00 0.00 C ATOM 424 SG CYS A 28 0.475 2.183 -9.803 1.00 0.00 S ATOM 0 H CYS A 28 -3.536 3.084 -8.589 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.121 3.033 -7.410 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.838 1.682 -9.368 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.673 3.085 -10.404 1.00 0.00 H new ATOM 0 HG CYS A 28 0.548 1.122 -10.551 1.00 0.00 H new ATOM 429 N PHE A 29 0.489 4.874 -8.037 1.00 0.00 N ATOM 430 CA PHE A 29 1.313 6.071 -8.160 1.00 0.00 C ATOM 431 C PHE A 29 2.193 6.000 -9.404 1.00 0.00 C ATOM 432 O PHE A 29 2.603 7.026 -9.948 1.00 0.00 O ATOM 433 CB PHE A 29 2.185 6.246 -6.915 1.00 0.00 C ATOM 434 CG PHE A 29 3.094 7.440 -6.982 1.00 0.00 C ATOM 435 CD1 PHE A 29 2.573 8.723 -7.029 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.470 7.279 -6.999 1.00 0.00 C ATOM 437 CE1 PHE A 29 3.408 9.822 -7.092 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.310 8.375 -7.062 1.00 0.00 C ATOM 439 CZ PHE A 29 4.778 9.648 -7.107 1.00 0.00 C ATOM 0 H PHE A 29 0.948 4.092 -7.569 1.00 0.00 H new ATOM 0 HA PHE A 29 0.649 6.930 -8.254 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.541 6.338 -6.040 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.787 5.348 -6.774 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.503 8.866 -7.016 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.891 6.285 -6.963 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.989 10.817 -7.130 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.381 8.236 -7.076 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.432 10.506 -7.154 1.00 0.00 H new ATOM 449 N LEU A 30 2.480 4.782 -9.850 1.00 0.00 N ATOM 450 CA LEU A 30 3.312 4.575 -11.030 1.00 0.00 C ATOM 451 C LEU A 30 2.521 4.838 -12.307 1.00 0.00 C ATOM 452 O LEU A 30 2.758 5.824 -13.006 1.00 0.00 O ATOM 453 CB LEU A 30 3.866 3.149 -11.044 1.00 0.00 C ATOM 454 CG LEU A 30 4.821 2.811 -12.190 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.145 3.538 -12.013 1.00 0.00 C ATOM 456 CD2 LEU A 30 5.042 1.308 -12.274 1.00 0.00 C ATOM 0 H LEU A 30 2.149 3.922 -9.412 1.00 0.00 H new ATOM 0 HA LEU A 30 4.142 5.280 -10.987 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.385 2.973 -10.102 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.026 2.455 -11.081 1.00 0.00 H new ATOM 0 HG LEU A 30 4.370 3.144 -13.125 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.812 3.286 -12.837 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.971 4.614 -12.004 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.603 3.236 -11.071 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.724 1.086 -13.095 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.472 0.951 -11.338 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.089 0.809 -12.449 1.00 0.00 H new ATOM 468 N CYS A 31 1.577 3.951 -12.605 1.00 0.00 N ATOM 469 CA CYS A 31 0.748 4.087 -13.797 1.00 0.00 C ATOM 470 C CYS A 31 -0.383 5.084 -13.562 1.00 0.00 C ATOM 471 O CYS A 31 -0.624 5.969 -14.381 1.00 0.00 O ATOM 472 CB CYS A 31 0.170 2.729 -14.200 1.00 0.00 C ATOM 473 SG CYS A 31 -0.930 1.990 -12.950 1.00 0.00 S ATOM 0 H CYS A 31 1.367 3.130 -12.037 1.00 0.00 H new ATOM 0 HA CYS A 31 1.376 4.461 -14.605 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.382 2.843 -15.133 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.992 2.041 -14.398 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.365 2.057 -11.781 1.00 0.00 H new ATOM 478 N GLY A 32 -1.073 4.933 -12.436 1.00 0.00 N ATOM 479 CA GLY A 32 -2.170 5.826 -12.112 1.00 0.00 C ATOM 480 C GLY A 32 -3.525 5.172 -12.299 1.00 0.00 C ATOM 481 O GLY A 32 -4.517 5.848 -12.573 1.00 0.00 O ATOM 0 H GLY A 32 -0.892 4.208 -11.742 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.070 6.159 -11.079 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.109 6.714 -12.741 1.00 0.00 H new ATOM 485 N LYS A 33 -3.568 3.852 -12.151 1.00 0.00 N ATOM 486 CA LYS A 33 -4.810 3.105 -12.305 1.00 0.00 C ATOM 487 C LYS A 33 -5.570 3.035 -10.984 1.00 0.00 C ATOM 488 O LYS A 33 -5.012 2.660 -9.953 1.00 0.00 O ATOM 489 CB LYS A 33 -4.520 1.691 -12.813 1.00 0.00 C ATOM 490 CG LYS A 33 -5.733 0.778 -12.797 1.00 0.00 C ATOM 491 CD LYS A 33 -5.496 -0.479 -13.618 1.00 0.00 C ATOM 492 CE LYS A 33 -6.758 -1.320 -13.726 1.00 0.00 C ATOM 493 NZ LYS A 33 -7.663 -0.827 -14.801 1.00 0.00 N ATOM 0 H LYS A 33 -2.756 3.278 -11.924 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.430 3.627 -13.034 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.135 1.752 -13.831 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.734 1.248 -12.201 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.969 0.503 -11.769 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.597 1.313 -13.190 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.154 -0.204 -14.616 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.702 -1.069 -13.161 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.487 -2.357 -13.926 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.286 -1.307 -12.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.512 -1.427 -14.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.942 0.154 -14.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.168 -0.863 -15.715 1.00 0.00 H new ATOM 507 N LYS A 34 -6.848 3.398 -11.022 1.00 0.00 N ATOM 508 CA LYS A 34 -7.686 3.375 -9.829 1.00 0.00 C ATOM 509 C LYS A 34 -7.571 2.035 -9.110 1.00 0.00 C ATOM 510 O LYS A 34 -7.588 0.976 -9.739 1.00 0.00 O ATOM 511 CB LYS A 34 -9.147 3.642 -10.202 1.00 0.00 C ATOM 512 CG LYS A 34 -9.702 2.665 -11.225 1.00 0.00 C ATOM 513 CD LYS A 34 -10.367 1.474 -10.555 1.00 0.00 C ATOM 514 CE LYS A 34 -10.499 0.299 -11.511 1.00 0.00 C ATOM 515 NZ LYS A 34 -9.208 -0.424 -11.683 1.00 0.00 N ATOM 0 H LYS A 34 -7.326 3.712 -11.867 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.340 4.160 -9.156 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.758 3.597 -9.300 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.234 4.655 -10.595 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.424 3.175 -11.862 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -8.896 2.317 -11.872 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -9.784 1.173 -9.685 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.354 1.763 -10.193 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.255 -0.391 -11.136 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -10.847 0.657 -12.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -8.841 -0.255 -12.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -8.521 -0.079 -10.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -9.360 -1.444 -11.545 1.00 0.00 H new ATOM 604 N PHE A 41 -2.580 -1.232 -2.625 1.00 0.00 N ATOM 605 CA PHE A 41 -1.529 -1.820 -1.803 1.00 0.00 C ATOM 606 C PHE A 41 -0.570 -0.746 -1.296 1.00 0.00 C ATOM 607 O PHE A 41 -0.500 0.349 -1.852 1.00 0.00 O ATOM 608 CB PHE A 41 -0.757 -2.873 -2.602 1.00 0.00 C ATOM 609 CG PHE A 41 -1.575 -4.085 -2.942 1.00 0.00 C ATOM 610 CD1 PHE A 41 -1.919 -5.003 -1.963 1.00 0.00 C ATOM 611 CD2 PHE A 41 -2.000 -4.307 -4.243 1.00 0.00 C ATOM 612 CE1 PHE A 41 -2.672 -6.120 -2.273 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.754 -5.422 -4.559 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.090 -6.330 -3.573 1.00 0.00 C ATOM 0 HA PHE A 41 -1.999 -2.298 -0.943 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.390 -2.421 -3.524 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.117 -3.183 -2.030 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.595 -4.844 -0.945 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.739 -3.601 -5.018 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -2.933 -6.828 -1.500 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -3.080 -5.583 -5.576 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.678 -7.202 -3.818 1.00 0.00 H new ATOM 624 N GLU A 42 0.165 -1.070 -0.237 1.00 0.00 N ATOM 625 CA GLU A 42 1.118 -0.133 0.345 1.00 0.00 C ATOM 626 C GLU A 42 2.535 -0.700 0.302 1.00 0.00 C ATOM 627 O GLU A 42 2.755 -1.873 0.604 1.00 0.00 O ATOM 628 CB GLU A 42 0.731 0.191 1.790 1.00 0.00 C ATOM 629 CG GLU A 42 1.350 1.477 2.312 1.00 0.00 C ATOM 630 CD GLU A 42 1.019 2.677 1.446 1.00 0.00 C ATOM 631 OE1 GLU A 42 -0.165 3.074 1.410 1.00 0.00 O ATOM 632 OE2 GLU A 42 1.943 3.220 0.805 1.00 0.00 O ATOM 0 H GLU A 42 0.119 -1.973 0.235 1.00 0.00 H new ATOM 0 HA GLU A 42 1.094 0.783 -0.245 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.354 0.266 1.859 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.035 -0.635 2.433 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.999 1.659 3.328 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.432 1.359 2.365 1.00 0.00 H new ATOM 639 N CYS A 43 3.491 0.141 -0.076 1.00 0.00 N ATOM 640 CA CYS A 43 4.886 -0.274 -0.161 1.00 0.00 C ATOM 641 C CYS A 43 5.702 0.328 0.979 1.00 0.00 C ATOM 642 O CYS A 43 5.291 1.307 1.601 1.00 0.00 O ATOM 643 CB CYS A 43 5.483 0.143 -1.506 1.00 0.00 C ATOM 644 SG CYS A 43 7.131 -0.560 -1.838 1.00 0.00 S ATOM 0 H CYS A 43 3.325 1.115 -0.329 1.00 0.00 H new ATOM 0 HA CYS A 43 4.922 -1.360 -0.077 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.803 -0.160 -2.303 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.550 1.230 -1.540 1.00 0.00 H new ATOM 0 HG CYS A 43 7.014 -1.586 -2.628 1.00 0.00 H new ATOM 649 N ARG A 44 6.861 -0.265 1.246 1.00 0.00 N ATOM 650 CA ARG A 44 7.735 0.211 2.312 1.00 0.00 C ATOM 651 C ARG A 44 8.002 1.707 2.168 1.00 0.00 C ATOM 652 O ARG A 44 8.085 2.431 3.160 1.00 0.00 O ATOM 653 CB ARG A 44 9.058 -0.557 2.297 1.00 0.00 C ATOM 654 CG ARG A 44 8.990 -1.901 3.004 1.00 0.00 C ATOM 655 CD ARG A 44 8.889 -1.733 4.512 1.00 0.00 C ATOM 656 NE ARG A 44 9.085 -2.996 5.218 1.00 0.00 N ATOM 657 CZ ARG A 44 9.405 -3.077 6.505 1.00 0.00 C ATOM 658 NH1 ARG A 44 9.565 -1.973 7.222 1.00 0.00 N ATOM 659 NH2 ARG A 44 9.566 -4.263 7.077 1.00 0.00 N ATOM 0 H ARG A 44 7.217 -1.076 0.739 1.00 0.00 H new ATOM 0 HA ARG A 44 7.233 0.038 3.264 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.365 -0.715 1.263 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.828 0.053 2.768 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.128 -2.461 2.641 1.00 0.00 H new ATOM 0 HG3 ARG A 44 9.877 -2.487 2.761 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.634 -1.011 4.847 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.911 -1.324 4.766 1.00 0.00 H new ATOM 0 HE ARG A 44 8.970 -3.864 4.694 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.442 -1.059 6.786 1.00 0.00 H new ATOM 0 HH12 ARG A 44 9.811 -2.038 8.210 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.444 -5.114 6.529 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.812 -4.324 8.065 1.00 0.00 H new ATOM 673 N CYS A 45 8.136 2.162 0.927 1.00 0.00 N ATOM 674 CA CYS A 45 8.395 3.570 0.652 1.00 0.00 C ATOM 675 C CYS A 45 7.184 4.426 1.012 1.00 0.00 C ATOM 676 O CYS A 45 7.325 5.549 1.494 1.00 0.00 O ATOM 677 CB CYS A 45 8.752 3.767 -0.822 1.00 0.00 C ATOM 678 SG CYS A 45 7.445 3.245 -1.980 1.00 0.00 S ATOM 0 H CYS A 45 8.069 1.575 0.095 1.00 0.00 H new ATOM 0 HA CYS A 45 9.237 3.885 1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.975 4.820 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.662 3.209 -1.042 1.00 0.00 H new ATOM 0 HG CYS A 45 7.426 1.947 -2.057 1.00 0.00 H new ATOM 683 N GLY A 46 5.992 3.885 0.774 1.00 0.00 N ATOM 684 CA GLY A 46 4.774 4.612 1.079 1.00 0.00 C ATOM 685 C GLY A 46 4.039 5.061 -0.169 1.00 0.00 C ATOM 686 O GLY A 46 3.293 6.038 -0.139 1.00 0.00 O ATOM 0 H GLY A 46 5.849 2.957 0.376 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.117 3.980 1.676 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.017 5.483 1.687 1.00 0.00 H new ATOM 690 N ASN A 47 4.253 4.346 -1.269 1.00 0.00 N ATOM 691 CA ASN A 47 3.607 4.679 -2.533 1.00 0.00 C ATOM 692 C ASN A 47 2.549 3.640 -2.894 1.00 0.00 C ATOM 693 O ASN A 47 2.828 2.442 -2.931 1.00 0.00 O ATOM 694 CB ASN A 47 4.647 4.773 -3.652 1.00 0.00 C ATOM 695 CG ASN A 47 5.423 6.075 -3.612 1.00 0.00 C ATOM 696 OD1 ASN A 47 4.840 7.155 -3.509 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.744 5.979 -3.694 1.00 0.00 N ATOM 0 H ASN A 47 4.868 3.533 -1.310 1.00 0.00 H new ATOM 0 HA ASN A 47 3.117 5.646 -2.418 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.341 3.937 -3.570 1.00 0.00 H new ATOM 0 HB3 ASN A 47 4.148 4.680 -4.617 1.00 0.00 H new ATOM 0 HD21 ASN A 47 7.319 6.821 -3.673 1.00 0.00 H new ATOM 0 HD22 ASN A 47 7.185 5.063 -3.778 1.00 0.00 H new ATOM 704 N ASN A 48 1.334 4.108 -3.159 1.00 0.00 N ATOM 705 CA ASN A 48 0.233 3.220 -3.516 1.00 0.00 C ATOM 706 C ASN A 48 0.334 2.791 -4.976 1.00 0.00 C ATOM 707 O ASN A 48 0.321 3.624 -5.882 1.00 0.00 O ATOM 708 CB ASN A 48 -1.109 3.911 -3.267 1.00 0.00 C ATOM 709 CG ASN A 48 -2.226 2.923 -2.994 1.00 0.00 C ATOM 710 OD1 ASN A 48 -2.510 2.591 -1.843 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.866 2.447 -4.056 1.00 0.00 N ATOM 0 H ASN A 48 1.086 5.097 -3.133 1.00 0.00 H new ATOM 0 HA ASN A 48 0.297 2.331 -2.889 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.013 4.590 -2.420 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.368 4.518 -4.134 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.627 1.778 -3.936 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.597 2.750 -4.992 1.00 0.00 H new ATOM 718 N PHE A 49 0.433 1.484 -5.198 1.00 0.00 N ATOM 719 CA PHE A 49 0.535 0.943 -6.548 1.00 0.00 C ATOM 720 C PHE A 49 -0.542 -0.110 -6.795 1.00 0.00 C ATOM 721 O PHE A 49 -1.182 -0.590 -5.860 1.00 0.00 O ATOM 722 CB PHE A 49 1.921 0.334 -6.772 1.00 0.00 C ATOM 723 CG PHE A 49 3.045 1.307 -6.559 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.165 2.433 -7.358 1.00 0.00 C ATOM 725 CD2 PHE A 49 3.982 1.095 -5.561 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.198 3.330 -7.164 1.00 0.00 C ATOM 727 CE2 PHE A 49 5.017 1.990 -5.362 1.00 0.00 C ATOM 728 CZ PHE A 49 5.126 3.108 -6.166 1.00 0.00 C ATOM 0 H PHE A 49 0.445 0.780 -4.460 1.00 0.00 H new ATOM 0 HA PHE A 49 0.387 1.761 -7.253 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.051 -0.512 -6.097 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.977 -0.057 -7.788 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.443 2.611 -8.141 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.903 0.221 -4.931 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.279 4.204 -7.793 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.740 1.815 -4.579 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.935 3.807 -6.014 1.00 0.00 H new ATOM 738 N CYS A 50 -0.735 -0.463 -8.061 1.00 0.00 N ATOM 739 CA CYS A 50 -1.734 -1.457 -8.434 1.00 0.00 C ATOM 740 C CYS A 50 -1.202 -2.871 -8.218 1.00 0.00 C ATOM 741 O CYS A 50 -0.021 -3.063 -7.931 1.00 0.00 O ATOM 742 CB CYS A 50 -2.146 -1.274 -9.896 1.00 0.00 C ATOM 743 SG CYS A 50 -0.766 -1.400 -11.079 1.00 0.00 S ATOM 0 H CYS A 50 -0.212 -0.075 -8.846 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.607 -1.314 -7.797 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.896 -2.024 -10.148 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.620 -0.299 -10.009 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.702 -0.312 -11.788 1.00 0.00 H new ATOM 748 N ALA A 51 -2.082 -3.856 -8.358 1.00 0.00 N ATOM 749 CA ALA A 51 -1.701 -5.252 -8.180 1.00 0.00 C ATOM 750 C ALA A 51 -0.535 -5.623 -9.090 1.00 0.00 C ATOM 751 O ALA A 51 0.282 -6.478 -8.750 1.00 0.00 O ATOM 752 CB ALA A 51 -2.891 -6.162 -8.446 1.00 0.00 C ATOM 0 H ALA A 51 -3.064 -3.714 -8.594 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.379 -5.386 -7.147 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.592 -7.201 -8.309 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.695 -5.922 -7.751 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.239 -6.016 -9.469 1.00 0.00 H new ATOM 758 N SER A 52 -0.466 -4.975 -10.249 1.00 0.00 N ATOM 759 CA SER A 52 0.598 -5.241 -11.210 1.00 0.00 C ATOM 760 C SER A 52 1.904 -4.586 -10.770 1.00 0.00 C ATOM 761 O SER A 52 2.986 -5.138 -10.969 1.00 0.00 O ATOM 762 CB SER A 52 0.200 -4.730 -12.596 1.00 0.00 C ATOM 763 OG SER A 52 0.829 -5.484 -13.618 1.00 0.00 O ATOM 0 H SER A 52 -1.134 -4.263 -10.545 1.00 0.00 H new ATOM 0 HA SER A 52 0.751 -6.319 -11.257 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.882 -4.788 -12.711 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.475 -3.680 -12.693 1.00 0.00 H new ATOM 0 HG SER A 52 0.557 -5.139 -14.494 1.00 0.00 H new ATOM 769 N HIS A 53 1.794 -3.405 -10.170 1.00 0.00 N ATOM 770 CA HIS A 53 2.965 -2.675 -9.700 1.00 0.00 C ATOM 771 C HIS A 53 2.982 -2.597 -8.176 1.00 0.00 C ATOM 772 O HIS A 53 3.567 -1.681 -7.598 1.00 0.00 O ATOM 773 CB HIS A 53 2.986 -1.266 -10.294 1.00 0.00 C ATOM 774 CG HIS A 53 2.811 -1.241 -11.781 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.346 -0.138 -12.466 1.00 0.00 N ATOM 776 CD2 HIS A 53 3.044 -2.191 -12.716 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.299 -0.411 -13.757 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.717 -1.651 -13.936 1.00 0.00 N ATOM 0 H HIS A 53 0.906 -2.934 -9.998 1.00 0.00 H new ATOM 0 HA HIS A 53 3.854 -3.214 -10.029 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.195 -0.674 -9.833 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.932 -0.787 -10.039 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.418 -3.188 -12.536 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.974 0.265 -14.534 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.786 -2.130 -14.834 1.00 0.00 H new ATOM 786 N ARG A 54 2.336 -3.563 -7.532 1.00 0.00 N ATOM 787 CA ARG A 54 2.276 -3.603 -6.076 1.00 0.00 C ATOM 788 C ARG A 54 3.623 -4.010 -5.487 1.00 0.00 C ATOM 789 O ARG A 54 3.951 -3.652 -4.355 1.00 0.00 O ATOM 790 CB ARG A 54 1.191 -4.578 -5.616 1.00 0.00 C ATOM 791 CG ARG A 54 1.604 -6.038 -5.709 1.00 0.00 C ATOM 792 CD ARG A 54 0.411 -6.966 -5.551 1.00 0.00 C ATOM 793 NE ARG A 54 0.816 -8.365 -5.438 1.00 0.00 N ATOM 794 CZ ARG A 54 -0.042 -9.378 -5.399 1.00 0.00 C ATOM 795 NH1 ARG A 54 -1.347 -9.149 -5.464 1.00 0.00 N ATOM 796 NH2 ARG A 54 0.404 -10.623 -5.295 1.00 0.00 N ATOM 0 H ARG A 54 1.847 -4.329 -7.996 1.00 0.00 H new ATOM 0 HA ARG A 54 2.031 -2.602 -5.720 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.923 -4.350 -4.584 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.296 -4.423 -6.219 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.084 -6.221 -6.671 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.342 -6.258 -4.938 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.156 -6.680 -4.665 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.255 -6.849 -6.406 1.00 0.00 H new ATOM 0 HE ARG A 54 1.813 -8.575 -5.386 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.694 -8.193 -5.544 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -2.004 -9.929 -5.434 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.407 -10.803 -5.245 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.256 -11.400 -5.265 1.00 0.00 H new ATOM 810 N TYR A 55 4.400 -4.759 -6.261 1.00 0.00 N ATOM 811 CA TYR A 55 5.710 -5.217 -5.815 1.00 0.00 C ATOM 812 C TYR A 55 6.722 -4.075 -5.836 1.00 0.00 C ATOM 813 O TYR A 55 6.495 -3.041 -6.463 1.00 0.00 O ATOM 814 CB TYR A 55 6.201 -6.364 -6.699 1.00 0.00 C ATOM 815 CG TYR A 55 5.107 -7.327 -7.104 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.332 -7.094 -8.232 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.851 -8.471 -6.358 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.331 -7.970 -8.605 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.853 -9.354 -6.724 1.00 0.00 C ATOM 820 CZ TYR A 55 3.096 -9.099 -7.848 1.00 0.00 C ATOM 821 OH TYR A 55 2.101 -9.975 -8.217 1.00 0.00 O ATOM 0 H TYR A 55 4.145 -5.062 -7.201 1.00 0.00 H new ATOM 0 HA TYR A 55 5.612 -5.574 -4.790 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.659 -5.949 -7.597 1.00 0.00 H new ATOM 0 HB3 TYR A 55 6.979 -6.913 -6.169 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.515 -6.212 -8.828 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.442 -8.674 -5.477 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.736 -7.772 -9.484 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.667 -10.239 -6.133 1.00 0.00 H new ATOM 0 HH TYR A 55 2.066 -10.718 -7.579 1.00 0.00 H new ATOM 831 N ALA A 56 7.841 -4.272 -5.146 1.00 0.00 N ATOM 832 CA ALA A 56 8.890 -3.262 -5.086 1.00 0.00 C ATOM 833 C ALA A 56 9.604 -3.132 -6.428 1.00 0.00 C ATOM 834 O ALA A 56 9.541 -2.088 -7.076 1.00 0.00 O ATOM 835 CB ALA A 56 9.886 -3.599 -3.987 1.00 0.00 C ATOM 0 H ALA A 56 8.044 -5.122 -4.621 1.00 0.00 H new ATOM 0 HA ALA A 56 8.424 -2.304 -4.857 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.664 -2.836 -3.954 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.371 -3.634 -3.027 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.338 -4.569 -4.191 1.00 0.00 H new ATOM 841 N GLU A 57 10.283 -4.199 -6.837 1.00 0.00 N ATOM 842 CA GLU A 57 11.009 -4.202 -8.102 1.00 0.00 C ATOM 843 C GLU A 57 10.131 -3.681 -9.235 1.00 0.00 C ATOM 844 O GLU A 57 10.617 -3.040 -10.167 1.00 0.00 O ATOM 845 CB GLU A 57 11.500 -5.614 -8.430 1.00 0.00 C ATOM 846 CG GLU A 57 10.383 -6.639 -8.532 1.00 0.00 C ATOM 847 CD GLU A 57 10.886 -8.012 -8.931 1.00 0.00 C ATOM 848 OE1 GLU A 57 11.907 -8.458 -8.368 1.00 0.00 O ATOM 849 OE2 GLU A 57 10.257 -8.642 -9.808 1.00 0.00 O ATOM 0 H GLU A 57 10.346 -5.071 -6.312 1.00 0.00 H new ATOM 0 HA GLU A 57 11.869 -3.540 -7.999 1.00 0.00 H new ATOM 0 HB2 GLU A 57 12.046 -5.590 -9.373 1.00 0.00 H new ATOM 0 HB3 GLU A 57 12.204 -5.932 -7.662 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.870 -6.709 -7.573 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.648 -6.299 -9.262 1.00 0.00 H new ATOM 856 N ALA A 58 8.835 -3.962 -9.149 1.00 0.00 N ATOM 857 CA ALA A 58 7.888 -3.521 -10.166 1.00 0.00 C ATOM 858 C ALA A 58 8.010 -2.022 -10.416 1.00 0.00 C ATOM 859 O ALA A 58 7.964 -1.567 -11.559 1.00 0.00 O ATOM 860 CB ALA A 58 6.468 -3.876 -9.754 1.00 0.00 C ATOM 0 H ALA A 58 8.417 -4.493 -8.385 1.00 0.00 H new ATOM 0 HA ALA A 58 8.124 -4.038 -11.096 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.772 -3.541 -10.523 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.383 -4.956 -9.634 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.230 -3.386 -8.810 1.00 0.00 H new ATOM 866 N HIS A 59 8.165 -1.258 -9.339 1.00 0.00 N ATOM 867 CA HIS A 59 8.293 0.192 -9.442 1.00 0.00 C ATOM 868 C HIS A 59 9.660 0.653 -8.945 1.00 0.00 C ATOM 869 O HIS A 59 9.801 1.759 -8.426 1.00 0.00 O ATOM 870 CB HIS A 59 7.187 0.881 -8.642 1.00 0.00 C ATOM 871 CG HIS A 59 7.296 0.668 -7.163 1.00 0.00 C ATOM 872 ND1 HIS A 59 8.126 1.221 -6.248 1.00 0.00 N flip ATOM 873 CD2 HIS A 59 6.490 -0.208 -6.467 1.00 0.00 C flip ATOM 874 CE1 HIS A 59 7.807 0.677 -5.028 1.00 0.00 C flip ATOM 875 NE2 HIS A 59 6.817 -0.182 -5.188 1.00 0.00 N flip ATOM 0 H HIS A 59 8.205 -1.618 -8.386 1.00 0.00 H new ATOM 0 HA HIS A 59 8.196 0.467 -10.492 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.212 1.951 -8.850 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.220 0.513 -8.984 1.00 0.00 H new ATOM 0 HD1 HIS A 59 8.853 1.913 -6.431 1.00 0.00 H new ATOM 0 HD2 HIS A 59 5.713 -0.820 -6.900 1.00 0.00 H new ATOM 0 HE1 HIS A 59 8.288 0.913 -4.090 1.00 0.00 H new ATOM 883 N GLY A 60 10.663 -0.204 -9.109 1.00 0.00 N ATOM 884 CA GLY A 60 12.005 0.134 -8.671 1.00 0.00 C ATOM 885 C GLY A 60 12.013 0.895 -7.360 1.00 0.00 C ATOM 886 O GLY A 60 12.439 2.050 -7.307 1.00 0.00 O ATOM 0 H GLY A 60 10.571 -1.125 -9.537 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.589 -0.780 -8.561 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.494 0.734 -9.439 1.00 0.00 H new ATOM 890 N CYS A 61 11.541 0.249 -6.300 1.00 0.00 N ATOM 891 CA CYS A 61 11.492 0.872 -4.983 1.00 0.00 C ATOM 892 C CYS A 61 12.870 1.385 -4.573 1.00 0.00 C ATOM 893 O CYS A 61 13.887 0.751 -4.850 1.00 0.00 O ATOM 894 CB CYS A 61 10.977 -0.124 -3.943 1.00 0.00 C ATOM 895 SG CYS A 61 10.460 0.641 -2.372 1.00 0.00 S ATOM 0 H CYS A 61 11.186 -0.707 -6.327 1.00 0.00 H new ATOM 0 HA CYS A 61 10.808 1.719 -5.035 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.132 -0.669 -4.365 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.758 -0.856 -3.738 1.00 0.00 H new ATOM 0 HG CYS A 61 9.249 0.266 -2.085 1.00 0.00 H new ATOM 900 N ASN A 62 12.893 2.538 -3.912 1.00 0.00 N ATOM 901 CA ASN A 62 14.145 3.137 -3.464 1.00 0.00 C ATOM 902 C ASN A 62 14.509 2.653 -2.064 1.00 0.00 C ATOM 903 O ASN A 62 15.687 2.520 -1.728 1.00 0.00 O ATOM 904 CB ASN A 62 14.038 4.663 -3.477 1.00 0.00 C ATOM 905 CG ASN A 62 13.756 5.211 -4.862 1.00 0.00 C ATOM 906 OD1 ASN A 62 14.670 5.399 -5.666 1.00 0.00 O ATOM 907 ND2 ASN A 62 12.486 5.472 -5.148 1.00 0.00 N ATOM 0 H ASN A 62 12.059 3.076 -3.675 1.00 0.00 H new ATOM 0 HA ASN A 62 14.933 2.829 -4.152 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.245 4.975 -2.798 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.967 5.093 -3.101 1.00 0.00 H new ATOM 0 HD21 ASN A 62 12.236 5.843 -6.064 1.00 0.00 H new ATOM 0 HD22 ASN A 62 11.761 5.301 -4.451 1.00 0.00 H new