USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 446 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 26 HIS : no HE2:sc= -6.57! C(o=-9.2!,f=-10!) USER MOD Set 1.2: A 40 SER OG : rot 90:sc= -2.64! USER MOD Set 2.1: A 12 CYS SG : rot 162:sc= -3.99! USER MOD Set 2.2: A 15 CYS SG : rot 86:sc= 1.54 USER MOD Set 2.3: A 36 CYS SG : rot -142:sc= -0.963 USER MOD Set 2.4: A 39 CYS SG : rot -90:sc= 0.238 USER MOD Set 3.1: A 28 CYS SG : rot -78:sc= -0.927! USER MOD Set 3.2: A 31 CYS SG : rot 80:sc= 0.638 USER MOD Set 3.3: A 56 CYS SG : rot -76:sc= 1.12 USER MOD Set 3.4: A 59 CYS SG : rot 155:sc= 1.22 USER MOD Set 4.1: A 13 MET CE :methyl 143:sc= -5.46! (180deg=-0.823) USER MOD Set 4.2: A 33 ASN : amide:sc= -5.29! C(o=-11!,f=-15!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 10 GLN : amide:sc= 0.643 K(o=0.64,f=-1.2) USER MOD Single : A 11 ASN :FLIP amide:sc= -3.79! C(o=-7.2!,f=-3.8!) USER MOD Single : A 17 LYS NZ :NH3+ -155:sc= -1.76 (180deg=-3.61!) USER MOD Single : A 20 SER OG : rot 77:sc= 1.03 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= 0.353 K(o=0.35,f=-3.5!) USER MOD Single : A 30 GLN : amide:sc= -0.0169 K(o=-0.017,f=-1.9!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -7.14! C(o=-7.1!,f=-9.8!) USER MOD Single : A 46 THR OG1 : rot 42:sc= 0.149 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -115:sc= -0.0167 (180deg=-0.399) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.425 K(o=-0.42,f=-2.8!) USER MOD Single : A 64 GLN : amide:sc= -0.183 K(o=-0.18,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 73 N ALA A 4 9.275 -2.870 -3.852 1.00 0.00 N ATOM 74 CA ALA A 4 9.878 -1.588 -4.323 1.00 0.00 C ATOM 75 C ALA A 4 10.168 -0.677 -3.128 1.00 0.00 C ATOM 76 O ALA A 4 11.289 -0.267 -2.903 1.00 0.00 O ATOM 77 CB ALA A 4 8.819 -0.963 -5.230 1.00 0.00 C ATOM 0 HA ALA A 4 10.822 -1.740 -4.846 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.187 -0.013 -5.618 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.607 -1.637 -6.060 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.906 -0.792 -4.659 1.00 0.00 H new ATOM 83 N GLU A 5 9.163 -0.362 -2.357 1.00 0.00 N ATOM 84 CA GLU A 5 9.377 0.517 -1.171 1.00 0.00 C ATOM 85 C GLU A 5 10.138 1.781 -1.577 1.00 0.00 C ATOM 86 O GLU A 5 11.097 2.170 -0.939 1.00 0.00 O ATOM 87 CB GLU A 5 10.217 -0.323 -0.210 1.00 0.00 C ATOM 88 CG GLU A 5 9.954 0.128 1.227 1.00 0.00 C ATOM 89 CD GLU A 5 10.390 -0.975 2.193 1.00 0.00 C ATOM 90 OE1 GLU A 5 11.422 -1.578 1.946 1.00 0.00 O ATOM 91 OE2 GLU A 5 9.686 -1.199 3.164 1.00 0.00 O ATOM 0 H GLU A 5 8.202 -0.675 -2.497 1.00 0.00 H new ATOM 0 HA GLU A 5 8.438 0.842 -0.723 1.00 0.00 H new ATOM 0 HB2 GLU A 5 9.970 -1.379 -0.322 1.00 0.00 H new ATOM 0 HB3 GLU A 5 11.275 -0.217 -0.448 1.00 0.00 H new ATOM 0 HG2 GLU A 5 10.500 1.048 1.437 1.00 0.00 H new ATOM 0 HG3 GLU A 5 8.895 0.348 1.363 1.00 0.00 H new ATOM 98 N ASP A 6 9.723 2.426 -2.633 1.00 0.00 N ATOM 99 CA ASP A 6 10.432 3.662 -3.072 1.00 0.00 C ATOM 100 C ASP A 6 11.945 3.446 -3.007 1.00 0.00 C ATOM 101 O ASP A 6 12.706 4.367 -2.785 1.00 0.00 O ATOM 102 CB ASP A 6 10.003 4.739 -2.077 1.00 0.00 C ATOM 103 CG ASP A 6 9.574 5.996 -2.837 1.00 0.00 C ATOM 104 OD1 ASP A 6 8.475 5.999 -3.366 1.00 0.00 O ATOM 105 OD2 ASP A 6 10.352 6.936 -2.876 1.00 0.00 O ATOM 0 H ASP A 6 8.927 2.152 -3.209 1.00 0.00 H new ATOM 0 HA ASP A 6 10.190 3.937 -4.099 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.180 4.374 -1.463 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.826 4.973 -1.401 1.00 0.00 H new ATOM 110 N ASN A 7 12.389 2.233 -3.195 1.00 0.00 N ATOM 111 CA ASN A 7 13.852 1.959 -3.138 1.00 0.00 C ATOM 112 C ASN A 7 14.480 2.100 -4.526 1.00 0.00 C ATOM 113 O ASN A 7 15.657 2.372 -4.656 1.00 0.00 O ATOM 114 CB ASN A 7 13.968 0.518 -2.641 1.00 0.00 C ATOM 115 CG ASN A 7 15.428 0.209 -2.302 1.00 0.00 C ATOM 116 OD1 ASN A 7 16.070 0.956 -1.589 1.00 0.00 O ATOM 117 ND2 ASN A 7 15.984 -0.867 -2.785 1.00 0.00 N ATOM 0 H ASN A 7 11.802 1.421 -3.385 1.00 0.00 H new ATOM 0 HA ASN A 7 14.373 2.660 -2.486 1.00 0.00 H new ATOM 0 HB2 ASN A 7 13.341 0.374 -1.761 1.00 0.00 H new ATOM 0 HB3 ASN A 7 13.608 -0.171 -3.405 1.00 0.00 H new ATOM 0 HD21 ASN A 7 16.957 -1.081 -2.565 1.00 0.00 H new ATOM 0 HD22 ASN A 7 15.446 -1.494 -3.383 1.00 0.00 H new ATOM 124 N GLU A 8 13.713 1.915 -5.566 1.00 0.00 N ATOM 125 CA GLU A 8 14.294 2.041 -6.934 1.00 0.00 C ATOM 126 C GLU A 8 13.199 2.134 -8.004 1.00 0.00 C ATOM 127 O GLU A 8 13.429 1.822 -9.156 1.00 0.00 O ATOM 128 CB GLU A 8 15.121 0.771 -7.128 1.00 0.00 C ATOM 129 CG GLU A 8 16.541 1.147 -7.557 1.00 0.00 C ATOM 130 CD GLU A 8 16.853 0.518 -8.916 1.00 0.00 C ATOM 131 OE1 GLU A 8 15.925 0.063 -9.565 1.00 0.00 O ATOM 132 OE2 GLU A 8 18.015 0.501 -9.285 1.00 0.00 O ATOM 0 H GLU A 8 12.720 1.685 -5.530 1.00 0.00 H new ATOM 0 HA GLU A 8 14.890 2.948 -7.032 1.00 0.00 H new ATOM 0 HB2 GLU A 8 15.149 0.198 -6.201 1.00 0.00 H new ATOM 0 HB3 GLU A 8 14.658 0.135 -7.882 1.00 0.00 H new ATOM 0 HG2 GLU A 8 16.638 2.231 -7.616 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.259 0.803 -6.813 1.00 0.00 H new ATOM 139 N VAL A 9 12.018 2.569 -7.651 1.00 0.00 N ATOM 140 CA VAL A 9 10.945 2.680 -8.684 1.00 0.00 C ATOM 141 C VAL A 9 10.610 4.152 -8.947 1.00 0.00 C ATOM 142 O VAL A 9 10.556 4.584 -10.080 1.00 0.00 O ATOM 143 CB VAL A 9 9.730 1.926 -8.125 1.00 0.00 C ATOM 144 CG1 VAL A 9 9.038 2.754 -7.039 1.00 0.00 C ATOM 145 CG2 VAL A 9 8.745 1.664 -9.268 1.00 0.00 C ATOM 0 H VAL A 9 11.752 2.849 -6.707 1.00 0.00 H new ATOM 0 HA VAL A 9 11.259 2.254 -9.637 1.00 0.00 H new ATOM 0 HB VAL A 9 10.062 0.985 -7.687 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.179 2.204 -6.654 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.739 2.947 -6.227 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.703 3.701 -7.462 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.877 1.129 -8.884 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.425 2.613 -9.698 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.231 1.063 -10.037 1.00 0.00 H new ATOM 155 N GLN A 10 10.401 4.921 -7.908 1.00 0.00 N ATOM 156 CA GLN A 10 10.076 6.371 -8.079 1.00 0.00 C ATOM 157 C GLN A 10 9.219 6.603 -9.330 1.00 0.00 C ATOM 158 O GLN A 10 9.282 7.647 -9.947 1.00 0.00 O ATOM 159 CB GLN A 10 11.433 7.059 -8.233 1.00 0.00 C ATOM 160 CG GLN A 10 12.396 6.527 -7.171 1.00 0.00 C ATOM 161 CD GLN A 10 11.908 6.951 -5.785 1.00 0.00 C ATOM 162 OE1 GLN A 10 11.342 8.014 -5.626 1.00 0.00 O ATOM 163 NE2 GLN A 10 12.106 6.160 -4.767 1.00 0.00 N ATOM 0 H GLN A 10 10.442 4.603 -6.940 1.00 0.00 H new ATOM 0 HA GLN A 10 9.502 6.758 -7.237 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.835 6.875 -9.229 1.00 0.00 H new ATOM 0 HB3 GLN A 10 11.320 8.138 -8.129 1.00 0.00 H new ATOM 0 HG2 GLN A 10 12.456 5.440 -7.231 1.00 0.00 H new ATOM 0 HG3 GLN A 10 13.400 6.912 -7.349 1.00 0.00 H new ATOM 0 HE21 GLN A 10 12.581 5.267 -4.900 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.786 6.434 -3.838 1.00 0.00 H new ATOM 172 N ASN A 11 8.427 5.640 -9.719 1.00 0.00 N ATOM 173 CA ASN A 11 7.590 5.819 -10.938 1.00 0.00 C ATOM 174 C ASN A 11 6.591 4.667 -11.076 1.00 0.00 C ATOM 175 O ASN A 11 6.976 3.534 -11.287 1.00 0.00 O ATOM 176 CB ASN A 11 8.592 5.790 -12.094 1.00 0.00 C ATOM 177 CG ASN A 11 8.231 6.865 -13.119 1.00 0.00 C ATOM 178 OD1 ASN A 11 6.976 7.119 -13.361 1.00 0.00 O flip ATOM 179 ND2 ASN A 11 9.099 7.481 -13.704 1.00 0.00 N flip ATOM 0 H ASN A 11 8.324 4.742 -9.247 1.00 0.00 H new ATOM 0 HA ASN A 11 7.007 6.740 -10.910 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.601 5.958 -11.717 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.588 4.808 -12.567 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.081 7.282 -13.515 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.846 8.197 -14.385 1.00 0.00 H new ATOM 186 N CYS A 12 5.315 4.939 -10.972 1.00 0.00 N ATOM 187 CA CYS A 12 4.315 3.843 -11.118 1.00 0.00 C ATOM 188 C CYS A 12 4.710 2.948 -12.297 1.00 0.00 C ATOM 189 O CYS A 12 5.225 3.413 -13.293 1.00 0.00 O ATOM 190 CB CYS A 12 2.989 4.564 -11.386 1.00 0.00 C ATOM 191 SG CYS A 12 1.819 3.442 -12.196 1.00 0.00 S ATOM 0 H CYS A 12 4.926 5.865 -10.794 1.00 0.00 H new ATOM 0 HA CYS A 12 4.249 3.199 -10.241 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.567 4.926 -10.448 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.162 5.437 -12.015 1.00 0.00 H new ATOM 0 HG CYS A 12 0.613 3.912 -12.075 1.00 0.00 H new ATOM 197 N MET A 13 4.484 1.672 -12.191 1.00 0.00 N ATOM 198 CA MET A 13 4.860 0.759 -13.306 1.00 0.00 C ATOM 199 C MET A 13 3.863 0.875 -14.462 1.00 0.00 C ATOM 200 O MET A 13 4.223 0.761 -15.617 1.00 0.00 O ATOM 201 CB MET A 13 4.824 -0.638 -12.696 1.00 0.00 C ATOM 202 CG MET A 13 6.168 -0.926 -12.025 1.00 0.00 C ATOM 203 SD MET A 13 7.100 -2.111 -13.023 1.00 0.00 S ATOM 204 CE MET A 13 6.043 -3.540 -12.699 1.00 0.00 C ATOM 0 H MET A 13 4.056 1.220 -11.383 1.00 0.00 H new ATOM 0 HA MET A 13 5.839 0.999 -13.721 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.017 -0.709 -11.967 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.623 -1.380 -13.468 1.00 0.00 H new ATOM 0 HG2 MET A 13 6.736 -0.002 -11.914 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.008 -1.325 -11.023 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.968 -4.149 -13.600 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.473 -4.135 -11.893 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.049 -3.199 -12.408 1.00 0.00 H new ATOM 214 N ALA A 14 2.615 1.104 -14.165 1.00 0.00 N ATOM 215 CA ALA A 14 1.603 1.227 -15.254 1.00 0.00 C ATOM 216 C ALA A 14 1.591 2.656 -15.809 1.00 0.00 C ATOM 217 O ALA A 14 2.167 2.936 -16.840 1.00 0.00 O ATOM 218 CB ALA A 14 0.263 0.900 -14.594 1.00 0.00 C ATOM 0 H ALA A 14 2.251 1.211 -13.218 1.00 0.00 H new ATOM 0 HA ALA A 14 1.818 0.562 -16.090 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.534 0.970 -15.334 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.294 -0.111 -14.189 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.072 1.608 -13.788 1.00 0.00 H new ATOM 224 N CYS A 15 0.940 3.558 -15.128 1.00 0.00 N ATOM 225 CA CYS A 15 0.890 4.969 -15.611 1.00 0.00 C ATOM 226 C CYS A 15 2.304 5.481 -15.888 1.00 0.00 C ATOM 227 O CYS A 15 2.519 6.300 -16.760 1.00 0.00 O ATOM 228 CB CYS A 15 0.252 5.755 -14.466 1.00 0.00 C ATOM 229 SG CYS A 15 -1.549 5.701 -14.628 1.00 0.00 S ATOM 0 H CYS A 15 0.440 3.380 -14.257 1.00 0.00 H new ATOM 0 HA CYS A 15 0.327 5.069 -16.539 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.555 5.333 -13.508 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.599 6.788 -14.483 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.004 4.625 -14.057 1.00 0.00 H new ATOM 235 N GLY A 16 3.265 5.010 -15.147 1.00 0.00 N ATOM 236 CA GLY A 16 4.665 5.472 -15.365 1.00 0.00 C ATOM 237 C GLY A 16 4.786 6.941 -14.954 1.00 0.00 C ATOM 238 O GLY A 16 5.517 7.705 -15.551 1.00 0.00 O ATOM 0 H GLY A 16 3.144 4.326 -14.400 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.356 4.862 -14.783 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.940 5.352 -16.413 1.00 0.00 H new ATOM 242 N LYS A 17 4.071 7.343 -13.939 1.00 0.00 N ATOM 243 CA LYS A 17 4.147 8.762 -13.492 1.00 0.00 C ATOM 244 C LYS A 17 5.241 8.934 -12.433 1.00 0.00 C ATOM 245 O LYS A 17 5.389 8.122 -11.542 1.00 0.00 O ATOM 246 CB LYS A 17 2.772 9.064 -12.899 1.00 0.00 C ATOM 247 CG LYS A 17 2.638 8.375 -11.540 1.00 0.00 C ATOM 248 CD LYS A 17 1.282 8.718 -10.926 1.00 0.00 C ATOM 249 CE LYS A 17 1.048 10.227 -11.013 1.00 0.00 C ATOM 250 NZ LYS A 17 2.268 10.841 -10.420 1.00 0.00 N ATOM 0 H LYS A 17 3.438 6.751 -13.401 1.00 0.00 H new ATOM 0 HA LYS A 17 4.396 9.437 -14.311 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.641 10.140 -12.787 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.989 8.716 -13.573 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.734 7.295 -11.657 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.441 8.696 -10.877 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.489 8.186 -11.451 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.250 8.394 -9.886 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.908 10.546 -12.046 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.153 10.520 -10.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.038 11.787 -10.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.614 10.244 -9.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.006 10.921 -11.149 1.00 0.00 H new ATOM 264 N GLY A 18 6.007 9.988 -12.525 1.00 0.00 N ATOM 265 CA GLY A 18 7.090 10.215 -11.526 1.00 0.00 C ATOM 266 C GLY A 18 6.474 10.663 -10.199 1.00 0.00 C ATOM 267 O GLY A 18 6.126 11.814 -10.023 1.00 0.00 O ATOM 0 H GLY A 18 5.929 10.702 -13.249 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.664 9.300 -11.382 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.784 10.972 -11.891 1.00 0.00 H new ATOM 271 N PHE A 19 6.336 9.758 -9.269 1.00 0.00 N ATOM 272 CA PHE A 19 5.739 10.116 -7.949 1.00 0.00 C ATOM 273 C PHE A 19 6.232 11.490 -7.486 1.00 0.00 C ATOM 274 O PHE A 19 7.415 11.717 -7.329 1.00 0.00 O ATOM 275 CB PHE A 19 6.227 9.027 -6.992 1.00 0.00 C ATOM 276 CG PHE A 19 5.525 7.730 -7.311 1.00 0.00 C ATOM 277 CD1 PHE A 19 4.145 7.718 -7.539 1.00 0.00 C ATOM 278 CD2 PHE A 19 6.256 6.537 -7.375 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.494 6.514 -7.832 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.604 5.333 -7.667 1.00 0.00 C ATOM 281 CZ PHE A 19 4.223 5.321 -7.895 1.00 0.00 C ATOM 0 H PHE A 19 6.612 8.781 -9.366 1.00 0.00 H new ATOM 0 HA PHE A 19 4.651 10.173 -7.994 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.306 8.902 -7.085 1.00 0.00 H new ATOM 0 HB3 PHE A 19 6.028 9.317 -5.961 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.582 8.638 -7.489 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.322 6.546 -7.199 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.429 6.506 -8.010 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.167 4.413 -7.716 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.720 4.392 -8.119 1.00 0.00 H new ATOM 291 N SER A 20 5.330 12.409 -7.264 1.00 0.00 N ATOM 292 CA SER A 20 5.746 13.767 -6.809 1.00 0.00 C ATOM 293 C SER A 20 4.801 14.261 -5.710 1.00 0.00 C ATOM 294 O SER A 20 4.232 13.480 -4.973 1.00 0.00 O ATOM 295 CB SER A 20 5.641 14.654 -8.050 1.00 0.00 C ATOM 296 OG SER A 20 6.385 14.067 -9.109 1.00 0.00 O ATOM 0 H SER A 20 4.325 12.278 -7.378 1.00 0.00 H new ATOM 0 HA SER A 20 6.753 13.775 -6.392 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.597 14.768 -8.343 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.022 15.652 -7.832 1.00 0.00 H new ATOM 0 HG SER A 20 5.879 13.318 -9.488 1.00 0.00 H new ATOM 302 N VAL A 21 4.628 15.548 -5.594 1.00 0.00 N ATOM 303 CA VAL A 21 3.719 16.082 -4.540 1.00 0.00 C ATOM 304 C VAL A 21 2.262 16.000 -5.003 1.00 0.00 C ATOM 305 O VAL A 21 1.344 16.210 -4.235 1.00 0.00 O ATOM 306 CB VAL A 21 4.138 17.540 -4.351 1.00 0.00 C ATOM 307 CG1 VAL A 21 3.297 18.168 -3.239 1.00 0.00 C ATOM 308 CG2 VAL A 21 5.617 17.602 -3.968 1.00 0.00 C ATOM 0 H VAL A 21 5.075 16.252 -6.181 1.00 0.00 H new ATOM 0 HA VAL A 21 3.790 15.514 -3.612 1.00 0.00 H new ATOM 0 HB VAL A 21 3.982 18.087 -5.281 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.593 19.208 -3.102 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.243 18.124 -3.511 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.455 17.620 -2.310 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.915 18.642 -3.834 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.775 17.056 -3.038 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.217 17.152 -4.759 1.00 0.00 H new ATOM 318 N THR A 22 2.039 15.696 -6.252 1.00 0.00 N ATOM 319 CA THR A 22 0.639 15.603 -6.757 1.00 0.00 C ATOM 320 C THR A 22 0.095 14.186 -6.553 1.00 0.00 C ATOM 321 O THR A 22 -1.096 13.981 -6.425 1.00 0.00 O ATOM 322 CB THR A 22 0.733 15.929 -8.246 1.00 0.00 C ATOM 323 OG1 THR A 22 -0.576 16.099 -8.774 1.00 0.00 O ATOM 324 CG2 THR A 22 1.435 14.783 -8.975 1.00 0.00 C ATOM 0 H THR A 22 2.764 15.508 -6.944 1.00 0.00 H new ATOM 0 HA THR A 22 -0.034 16.281 -6.232 1.00 0.00 H new ATOM 0 HB THR A 22 1.303 16.848 -8.384 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.519 16.310 -9.729 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.502 15.015 -10.038 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.438 14.653 -8.568 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.866 13.863 -8.840 1.00 0.00 H new ATOM 332 N VAL A 23 0.957 13.208 -6.526 1.00 0.00 N ATOM 333 CA VAL A 23 0.486 11.806 -6.334 1.00 0.00 C ATOM 334 C VAL A 23 1.432 11.051 -5.395 1.00 0.00 C ATOM 335 O VAL A 23 2.570 11.431 -5.205 1.00 0.00 O ATOM 336 CB VAL A 23 0.512 11.184 -7.731 1.00 0.00 C ATOM 337 CG1 VAL A 23 0.158 9.698 -7.633 1.00 0.00 C ATOM 338 CG2 VAL A 23 -0.509 11.895 -8.625 1.00 0.00 C ATOM 0 H VAL A 23 1.966 13.318 -6.628 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.507 11.764 -5.886 1.00 0.00 H new ATOM 0 HB VAL A 23 1.508 11.293 -8.160 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.176 9.253 -8.628 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.884 9.192 -6.996 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.838 9.589 -7.205 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.491 11.452 -9.621 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.506 11.786 -8.197 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.258 12.953 -8.694 1.00 0.00 H new ATOM 348 N ARG A 24 0.968 9.982 -4.807 1.00 0.00 N ATOM 349 CA ARG A 24 1.839 9.200 -3.883 1.00 0.00 C ATOM 350 C ARG A 24 2.308 7.918 -4.572 1.00 0.00 C ATOM 351 O ARG A 24 2.087 7.724 -5.752 1.00 0.00 O ATOM 352 CB ARG A 24 0.949 8.864 -2.685 1.00 0.00 C ATOM 353 CG ARG A 24 0.263 10.134 -2.178 1.00 0.00 C ATOM 354 CD ARG A 24 1.206 10.880 -1.227 1.00 0.00 C ATOM 355 NE ARG A 24 1.248 10.045 0.005 1.00 0.00 N ATOM 356 CZ ARG A 24 1.248 10.617 1.179 1.00 0.00 C ATOM 357 NH1 ARG A 24 0.488 11.653 1.401 1.00 0.00 N ATOM 358 NH2 ARG A 24 2.006 10.150 2.132 1.00 0.00 N ATOM 0 H ARG A 24 0.023 9.616 -4.926 1.00 0.00 H new ATOM 0 HA ARG A 24 2.730 9.753 -3.585 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.201 8.125 -2.972 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.547 8.420 -1.889 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.006 10.775 -3.018 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.663 9.879 -1.663 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.199 10.992 -1.663 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.838 11.883 -1.012 1.00 0.00 H new ATOM 0 HE ARG A 24 1.277 9.028 -0.068 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.107 12.017 0.657 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.489 12.099 2.318 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.599 9.338 1.960 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.006 10.597 3.049 1.00 0.00 H new ATOM 372 N ARG A 25 2.949 7.039 -3.854 1.00 0.00 N ATOM 373 CA ARG A 25 3.417 5.775 -4.485 1.00 0.00 C ATOM 374 C ARG A 25 2.683 4.580 -3.879 1.00 0.00 C ATOM 375 O ARG A 25 2.429 4.527 -2.692 1.00 0.00 O ATOM 376 CB ARG A 25 4.914 5.701 -4.183 1.00 0.00 C ATOM 377 CG ARG A 25 5.462 4.355 -4.662 1.00 0.00 C ATOM 378 CD ARG A 25 5.814 3.483 -3.455 1.00 0.00 C ATOM 379 NE ARG A 25 6.924 4.204 -2.773 1.00 0.00 N ATOM 380 CZ ARG A 25 6.797 4.563 -1.525 1.00 0.00 C ATOM 381 NH1 ARG A 25 6.737 3.655 -0.591 1.00 0.00 N ATOM 382 NH2 ARG A 25 6.728 5.828 -1.213 1.00 0.00 N ATOM 0 H ARG A 25 3.168 7.140 -2.863 1.00 0.00 H new ATOM 0 HA ARG A 25 3.223 5.755 -5.557 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.438 6.517 -4.681 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.087 5.817 -3.113 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.722 3.851 -5.284 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.346 4.511 -5.281 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.957 3.360 -2.793 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.123 2.485 -3.765 1.00 0.00 H new ATOM 0 HE ARG A 25 7.783 4.417 -3.281 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.789 2.666 -0.837 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.638 3.933 0.385 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.773 6.537 -1.945 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.629 6.108 -0.237 1.00 0.00 H new ATOM 396 N HIS A 26 2.343 3.618 -4.689 1.00 0.00 N ATOM 397 CA HIS A 26 1.629 2.416 -4.176 1.00 0.00 C ATOM 398 C HIS A 26 2.132 1.180 -4.913 1.00 0.00 C ATOM 399 O HIS A 26 2.633 1.274 -6.014 1.00 0.00 O ATOM 400 CB HIS A 26 0.154 2.665 -4.484 1.00 0.00 C ATOM 401 CG HIS A 26 -0.231 4.035 -4.002 1.00 0.00 C ATOM 402 ND1 HIS A 26 -0.765 4.252 -2.742 1.00 0.00 N ATOM 403 CD2 HIS A 26 -0.159 5.271 -4.596 1.00 0.00 C ATOM 404 CE1 HIS A 26 -0.993 5.573 -2.619 1.00 0.00 C ATOM 405 NE2 HIS A 26 -0.640 6.240 -3.721 1.00 0.00 N ATOM 0 H HIS A 26 2.530 3.612 -5.692 1.00 0.00 H new ATOM 0 HA HIS A 26 1.791 2.251 -3.111 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.024 2.581 -5.556 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.463 1.909 -3.998 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -0.952 3.540 -2.036 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.214 5.462 -5.591 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.410 6.037 -1.737 1.00 0.00 H new ATOM 413 N HIS A 27 2.018 0.025 -4.326 1.00 0.00 N ATOM 414 CA HIS A 27 2.508 -1.189 -5.029 1.00 0.00 C ATOM 415 C HIS A 27 1.497 -2.330 -4.916 1.00 0.00 C ATOM 416 O HIS A 27 0.874 -2.528 -3.892 1.00 0.00 O ATOM 417 CB HIS A 27 3.826 -1.562 -4.349 1.00 0.00 C ATOM 418 CG HIS A 27 3.702 -1.402 -2.859 1.00 0.00 C ATOM 419 ND1 HIS A 27 2.766 -2.101 -2.113 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.407 -0.641 -1.964 1.00 0.00 C ATOM 421 CE1 HIS A 27 2.934 -1.750 -0.824 1.00 0.00 C ATOM 422 NE2 HIS A 27 3.923 -0.862 -0.678 1.00 0.00 N ATOM 0 H HIS A 27 1.613 -0.131 -3.403 1.00 0.00 H new ATOM 0 HA HIS A 27 2.647 -1.003 -6.094 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.091 -2.591 -4.591 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.630 -0.929 -4.725 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.077 -2.760 -2.474 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.215 0.029 -2.218 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.342 -2.138 -0.008 1.00 0.00 H new ATOM 430 N CYS A 28 1.338 -3.085 -5.969 1.00 0.00 N ATOM 431 CA CYS A 28 0.376 -4.220 -5.938 1.00 0.00 C ATOM 432 C CYS A 28 0.905 -5.327 -5.022 1.00 0.00 C ATOM 433 O CYS A 28 1.899 -5.962 -5.311 1.00 0.00 O ATOM 434 CB CYS A 28 0.300 -4.707 -7.384 1.00 0.00 C ATOM 435 SG CYS A 28 -0.658 -6.241 -7.455 1.00 0.00 S ATOM 0 H CYS A 28 1.835 -2.963 -6.851 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.602 -3.930 -5.555 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.165 -3.946 -8.011 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.303 -4.874 -7.776 1.00 0.00 H new ATOM 0 HG CYS A 28 0.083 -7.234 -7.061 1.00 0.00 H new ATOM 441 N ARG A 29 0.251 -5.553 -3.916 1.00 0.00 N ATOM 442 CA ARG A 29 0.720 -6.607 -2.972 1.00 0.00 C ATOM 443 C ARG A 29 0.764 -7.978 -3.653 1.00 0.00 C ATOM 444 O ARG A 29 1.460 -8.871 -3.214 1.00 0.00 O ATOM 445 CB ARG A 29 -0.307 -6.602 -1.839 1.00 0.00 C ATOM 446 CG ARG A 29 0.117 -5.590 -0.775 1.00 0.00 C ATOM 447 CD ARG A 29 -1.047 -5.338 0.184 1.00 0.00 C ATOM 448 NE ARG A 29 -0.559 -4.270 1.097 1.00 0.00 N ATOM 449 CZ ARG A 29 -1.094 -4.125 2.276 1.00 0.00 C ATOM 450 NH1 ARG A 29 -2.283 -4.608 2.515 1.00 0.00 N ATOM 451 NH2 ARG A 29 -0.439 -3.499 3.216 1.00 0.00 N ATOM 0 H ARG A 29 -0.589 -5.053 -3.625 1.00 0.00 H new ATOM 0 HA ARG A 29 1.732 -6.412 -2.616 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.293 -6.346 -2.228 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.386 -7.597 -1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.980 -5.965 -0.225 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.421 -4.656 -1.247 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.941 -5.022 -0.353 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.309 -6.241 0.735 1.00 0.00 H new ATOM 0 HE ARG A 29 0.195 -3.651 0.800 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.792 -5.098 1.779 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.703 -4.495 3.438 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.491 -3.124 3.027 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.857 -3.385 4.139 1.00 0.00 H new ATOM 465 N GLN A 30 0.033 -8.161 -4.718 1.00 0.00 N ATOM 466 CA GLN A 30 0.052 -9.486 -5.403 1.00 0.00 C ATOM 467 C GLN A 30 1.339 -9.641 -6.217 1.00 0.00 C ATOM 468 O GLN A 30 2.361 -10.051 -5.704 1.00 0.00 O ATOM 469 CB GLN A 30 -1.174 -9.488 -6.318 1.00 0.00 C ATOM 470 CG GLN A 30 -2.361 -10.101 -5.575 1.00 0.00 C ATOM 471 CD GLN A 30 -2.348 -11.620 -5.754 1.00 0.00 C ATOM 472 OE1 GLN A 30 -1.435 -12.287 -5.308 1.00 0.00 O ATOM 473 NE2 GLN A 30 -3.328 -12.199 -6.393 1.00 0.00 N ATOM 0 H GLN A 30 -0.572 -7.457 -5.141 1.00 0.00 H new ATOM 0 HA GLN A 30 0.024 -10.315 -4.696 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.411 -8.470 -6.629 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.965 -10.057 -7.224 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.310 -9.849 -4.516 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.295 -9.688 -5.956 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.094 -11.639 -6.767 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.328 -13.211 -6.518 1.00 0.00 H new ATOM 482 N CYS A 31 1.302 -9.316 -7.481 1.00 0.00 N ATOM 483 CA CYS A 31 2.526 -9.449 -8.318 1.00 0.00 C ATOM 484 C CYS A 31 3.693 -8.705 -7.666 1.00 0.00 C ATOM 485 O CYS A 31 4.832 -9.120 -7.749 1.00 0.00 O ATOM 486 CB CYS A 31 2.161 -8.810 -9.658 1.00 0.00 C ATOM 487 SG CYS A 31 0.815 -9.748 -10.426 1.00 0.00 S ATOM 0 H CYS A 31 0.478 -8.965 -7.969 1.00 0.00 H new ATOM 0 HA CYS A 31 2.837 -10.487 -8.435 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.858 -7.774 -9.508 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.030 -8.796 -10.315 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.316 -9.408 -9.882 1.00 0.00 H new ATOM 493 N GLY A 32 3.418 -7.609 -7.015 1.00 0.00 N ATOM 494 CA GLY A 32 4.510 -6.839 -6.358 1.00 0.00 C ATOM 495 C GLY A 32 5.002 -5.744 -7.306 1.00 0.00 C ATOM 496 O GLY A 32 6.184 -5.608 -7.550 1.00 0.00 O ATOM 0 H GLY A 32 2.484 -7.213 -6.910 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.150 -6.396 -5.429 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.332 -7.505 -6.096 1.00 0.00 H new ATOM 500 N ASN A 33 4.105 -4.964 -7.844 1.00 0.00 N ATOM 501 CA ASN A 33 4.530 -3.880 -8.778 1.00 0.00 C ATOM 502 C ASN A 33 4.096 -2.515 -8.240 1.00 0.00 C ATOM 503 O ASN A 33 3.183 -2.414 -7.448 1.00 0.00 O ATOM 504 CB ASN A 33 3.824 -4.191 -10.096 1.00 0.00 C ATOM 505 CG ASN A 33 4.456 -5.434 -10.723 1.00 0.00 C ATOM 506 OD1 ASN A 33 4.998 -6.270 -10.027 1.00 0.00 O ATOM 507 ND2 ASN A 33 4.410 -5.592 -12.016 1.00 0.00 N ATOM 0 H ASN A 33 3.100 -5.029 -7.679 1.00 0.00 H new ATOM 0 HA ASN A 33 5.613 -3.840 -8.898 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.761 -4.357 -9.923 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.908 -3.343 -10.776 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.829 -6.418 -12.444 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.955 -4.890 -12.600 1.00 0.00 H new ATOM 514 N ILE A 34 4.750 -1.467 -8.663 1.00 0.00 N ATOM 515 CA ILE A 34 4.390 -0.105 -8.177 1.00 0.00 C ATOM 516 C ILE A 34 3.270 0.490 -9.036 1.00 0.00 C ATOM 517 O ILE A 34 3.241 0.331 -10.240 1.00 0.00 O ATOM 518 CB ILE A 34 5.677 0.709 -8.327 1.00 0.00 C ATOM 519 CG1 ILE A 34 6.682 0.269 -7.255 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.371 2.205 -8.182 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.275 0.828 -5.891 1.00 0.00 C ATOM 0 H ILE A 34 5.523 -1.497 -9.328 1.00 0.00 H new ATOM 0 HA ILE A 34 4.024 -0.112 -7.150 1.00 0.00 H new ATOM 0 HB ILE A 34 6.104 0.536 -9.315 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.726 -0.819 -7.212 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.681 0.619 -7.517 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.293 2.777 -8.290 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.663 2.508 -8.954 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.940 2.395 -7.199 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.995 0.509 -5.138 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.254 1.917 -5.936 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.285 0.457 -5.626 1.00 0.00 H new ATOM 533 N PHE A 35 2.353 1.178 -8.420 1.00 0.00 N ATOM 534 CA PHE A 35 1.232 1.798 -9.179 1.00 0.00 C ATOM 535 C PHE A 35 0.830 3.111 -8.504 1.00 0.00 C ATOM 536 O PHE A 35 0.906 3.242 -7.300 1.00 0.00 O ATOM 537 CB PHE A 35 0.099 0.774 -9.115 1.00 0.00 C ATOM 538 CG PHE A 35 0.482 -0.451 -9.913 1.00 0.00 C ATOM 539 CD1 PHE A 35 0.827 -0.330 -11.266 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.489 -1.710 -9.301 1.00 0.00 C ATOM 541 CE1 PHE A 35 1.179 -1.467 -12.003 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.842 -2.846 -10.038 1.00 0.00 C ATOM 543 CZ PHE A 35 1.187 -2.725 -11.389 1.00 0.00 C ATOM 0 H PHE A 35 2.331 1.340 -7.413 1.00 0.00 H new ATOM 0 HA PHE A 35 1.493 2.035 -10.210 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.099 0.499 -8.079 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.820 1.207 -9.511 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.821 0.640 -11.740 1.00 0.00 H new ATOM 0 HD2 PHE A 35 0.222 -1.805 -8.259 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.444 -1.374 -13.046 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.848 -3.816 -9.564 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.459 -3.602 -11.958 1.00 0.00 H new ATOM 553 N CYS A 36 0.417 4.090 -9.260 1.00 0.00 N ATOM 554 CA CYS A 36 0.031 5.385 -8.631 1.00 0.00 C ATOM 555 C CYS A 36 -1.317 5.246 -7.920 1.00 0.00 C ATOM 556 O CYS A 36 -2.075 4.333 -8.183 1.00 0.00 O ATOM 557 CB CYS A 36 -0.058 6.387 -9.785 1.00 0.00 C ATOM 558 SG CYS A 36 -1.343 5.870 -10.947 1.00 0.00 S ATOM 0 H CYS A 36 0.330 4.052 -10.276 1.00 0.00 H new ATOM 0 HA CYS A 36 0.750 5.708 -7.879 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.283 7.381 -9.399 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.902 6.453 -10.296 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.958 6.125 -12.162 1.00 0.00 H new ATOM 564 N ALA A 37 -1.620 6.139 -7.015 1.00 0.00 N ATOM 565 CA ALA A 37 -2.920 6.050 -6.285 1.00 0.00 C ATOM 566 C ALA A 37 -4.073 5.802 -7.265 1.00 0.00 C ATOM 567 O ALA A 37 -5.125 5.326 -6.888 1.00 0.00 O ATOM 568 CB ALA A 37 -3.083 7.406 -5.599 1.00 0.00 C ATOM 0 H ALA A 37 -1.026 6.924 -6.750 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.932 5.226 -5.572 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.018 7.421 -5.040 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.249 7.571 -4.916 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.098 8.195 -6.351 1.00 0.00 H new ATOM 574 N GLU A 38 -3.888 6.125 -8.517 1.00 0.00 N ATOM 575 CA GLU A 38 -4.977 5.906 -9.511 1.00 0.00 C ATOM 576 C GLU A 38 -4.886 4.496 -10.101 1.00 0.00 C ATOM 577 O GLU A 38 -5.869 3.936 -10.541 1.00 0.00 O ATOM 578 CB GLU A 38 -4.737 6.958 -10.597 1.00 0.00 C ATOM 579 CG GLU A 38 -5.655 8.158 -10.358 1.00 0.00 C ATOM 580 CD GLU A 38 -5.373 9.237 -11.406 1.00 0.00 C ATOM 581 OE1 GLU A 38 -4.359 9.137 -12.076 1.00 0.00 O ATOM 582 OE2 GLU A 38 -6.179 10.148 -11.521 1.00 0.00 O ATOM 0 H GLU A 38 -3.031 6.530 -8.893 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.967 5.997 -9.064 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.695 7.276 -10.586 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.929 6.530 -11.581 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.698 7.847 -10.413 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.494 8.558 -9.357 1.00 0.00 H new ATOM 589 N CYS A 39 -3.716 3.917 -10.114 1.00 0.00 N ATOM 590 CA CYS A 39 -3.573 2.545 -10.676 1.00 0.00 C ATOM 591 C CYS A 39 -3.767 1.505 -9.572 1.00 0.00 C ATOM 592 O CYS A 39 -4.360 0.465 -9.779 1.00 0.00 O ATOM 593 CB CYS A 39 -2.153 2.485 -11.234 1.00 0.00 C ATOM 594 SG CYS A 39 -2.195 2.795 -13.016 1.00 0.00 S ATOM 0 H CYS A 39 -2.855 4.334 -9.760 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.315 2.333 -11.446 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.524 3.226 -10.739 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.713 1.508 -11.034 1.00 0.00 H new ATOM 0 HG CYS A 39 -2.334 1.668 -13.649 1.00 0.00 H new ATOM 600 N SER A 40 -3.268 1.779 -8.400 1.00 0.00 N ATOM 601 CA SER A 40 -3.420 0.813 -7.278 1.00 0.00 C ATOM 602 C SER A 40 -4.726 1.085 -6.527 1.00 0.00 C ATOM 603 O SER A 40 -4.906 0.671 -5.400 1.00 0.00 O ATOM 604 CB SER A 40 -2.217 1.071 -6.374 1.00 0.00 C ATOM 605 OG SER A 40 -1.910 2.459 -6.393 1.00 0.00 O ATOM 0 H SER A 40 -2.760 2.633 -8.170 1.00 0.00 H new ATOM 0 HA SER A 40 -3.458 -0.221 -7.620 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.435 0.748 -5.356 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.359 0.491 -6.715 1.00 0.00 H new ATOM 0 HG SER A 40 -2.407 2.914 -5.682 1.00 0.00 H new ATOM 611 N ALA A 41 -5.638 1.784 -7.148 1.00 0.00 N ATOM 612 CA ALA A 41 -6.935 2.090 -6.473 1.00 0.00 C ATOM 613 C ALA A 41 -7.836 0.850 -6.445 1.00 0.00 C ATOM 614 O ALA A 41 -8.963 0.904 -5.995 1.00 0.00 O ATOM 615 CB ALA A 41 -7.568 3.192 -7.324 1.00 0.00 C ATOM 0 H ALA A 41 -5.542 2.157 -8.093 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.795 2.397 -5.436 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.529 3.476 -6.895 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.909 4.060 -7.344 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.718 2.826 -8.340 1.00 0.00 H new ATOM 621 N LYS A 42 -7.352 -0.266 -6.919 1.00 0.00 N ATOM 622 CA LYS A 42 -8.190 -1.499 -6.911 1.00 0.00 C ATOM 623 C LYS A 42 -7.793 -2.404 -5.739 1.00 0.00 C ATOM 624 O LYS A 42 -6.654 -2.803 -5.604 1.00 0.00 O ATOM 625 CB LYS A 42 -7.902 -2.182 -8.248 1.00 0.00 C ATOM 626 CG LYS A 42 -8.801 -1.579 -9.330 1.00 0.00 C ATOM 627 CD LYS A 42 -10.186 -2.228 -9.265 1.00 0.00 C ATOM 628 CE LYS A 42 -10.932 -1.980 -10.579 1.00 0.00 C ATOM 629 NZ LYS A 42 -12.078 -1.102 -10.211 1.00 0.00 N ATOM 0 H LYS A 42 -6.416 -0.377 -7.310 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.251 -1.278 -6.790 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.854 -2.053 -8.517 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.080 -3.254 -8.167 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.886 -0.502 -9.188 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.360 -1.737 -10.314 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.089 -3.299 -9.087 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.753 -1.816 -8.430 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -10.287 -1.500 -11.315 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.277 -2.915 -11.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.638 -0.887 -11.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.678 -1.588 -9.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.719 -0.217 -9.800 1.00 0.00 H new ATOM 643 N ASN A 43 -8.732 -2.730 -4.892 1.00 0.00 N ATOM 644 CA ASN A 43 -8.424 -3.608 -3.726 1.00 0.00 C ATOM 645 C ASN A 43 -9.297 -4.866 -3.791 1.00 0.00 C ATOM 646 O ASN A 43 -10.456 -4.802 -4.143 1.00 0.00 O ATOM 647 CB ASN A 43 -8.779 -2.762 -2.501 1.00 0.00 C ATOM 648 CG ASN A 43 -8.223 -3.422 -1.242 1.00 0.00 C ATOM 649 OD1 ASN A 43 -8.673 -4.478 -0.849 1.00 0.00 O ATOM 650 ND2 ASN A 43 -7.251 -2.846 -0.592 1.00 0.00 N ATOM 0 H ASN A 43 -9.703 -2.425 -4.958 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.386 -3.938 -3.702 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -8.368 -1.758 -2.609 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -9.861 -2.657 -2.421 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.869 -3.283 0.247 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -6.872 -1.958 -0.922 1.00 0.00 H new ATOM 657 N ALA A 44 -8.757 -6.011 -3.470 1.00 0.00 N ATOM 658 CA ALA A 44 -9.580 -7.253 -3.539 1.00 0.00 C ATOM 659 C ALA A 44 -9.629 -7.964 -2.187 1.00 0.00 C ATOM 660 O ALA A 44 -8.763 -7.802 -1.350 1.00 0.00 O ATOM 661 CB ALA A 44 -8.885 -8.134 -4.578 1.00 0.00 C ATOM 0 H ALA A 44 -7.792 -6.140 -3.166 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.613 -7.032 -3.806 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -9.433 -9.070 -4.686 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -8.860 -7.615 -5.536 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.866 -8.345 -4.253 1.00 0.00 H new ATOM 667 N LEU A 45 -10.644 -8.758 -1.979 1.00 0.00 N ATOM 668 CA LEU A 45 -10.771 -9.495 -0.696 1.00 0.00 C ATOM 669 C LEU A 45 -10.391 -10.962 -0.899 1.00 0.00 C ATOM 670 O LEU A 45 -10.990 -11.660 -1.695 1.00 0.00 O ATOM 671 CB LEU A 45 -12.245 -9.375 -0.315 1.00 0.00 C ATOM 672 CG LEU A 45 -12.372 -8.705 1.052 1.00 0.00 C ATOM 673 CD1 LEU A 45 -13.842 -8.700 1.476 1.00 0.00 C ATOM 674 CD2 LEU A 45 -11.548 -9.481 2.083 1.00 0.00 C ATOM 0 H LEU A 45 -11.394 -8.927 -2.649 1.00 0.00 H new ATOM 0 HA LEU A 45 -10.116 -9.096 0.079 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -12.778 -8.793 -1.067 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.706 -10.363 -0.291 1.00 0.00 H new ATOM 0 HG LEU A 45 -12.003 -7.681 0.991 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -13.938 -8.223 2.451 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -14.430 -8.148 0.743 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -14.207 -9.725 1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.640 -9.002 3.058 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.916 -10.505 2.146 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.501 -9.490 1.780 1.00 0.00 H new ATOM 686 N THR A 46 -9.407 -11.439 -0.189 1.00 0.00 N ATOM 687 CA THR A 46 -9.005 -12.864 -0.354 1.00 0.00 C ATOM 688 C THR A 46 -9.623 -13.722 0.749 1.00 0.00 C ATOM 689 O THR A 46 -9.454 -13.443 1.919 1.00 0.00 O ATOM 690 CB THR A 46 -7.483 -12.880 -0.228 1.00 0.00 C ATOM 691 OG1 THR A 46 -7.095 -12.154 0.928 1.00 0.00 O ATOM 692 CG2 THR A 46 -6.852 -12.248 -1.465 1.00 0.00 C ATOM 0 H THR A 46 -8.867 -10.908 0.494 1.00 0.00 H new ATOM 0 HA THR A 46 -9.342 -13.266 -1.310 1.00 0.00 H new ATOM 0 HB THR A 46 -7.142 -13.912 -0.141 1.00 0.00 H new ATOM 0 HG1 THR A 46 -7.697 -12.374 1.670 1.00 0.00 H new ATOM 0 HG21 THR A 46 -5.766 -12.263 -1.368 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.145 -12.811 -2.351 1.00 0.00 H new ATOM 0 HG23 THR A 46 -7.193 -11.217 -1.561 1.00 0.00 H new ATOM 700 N PRO A 47 -10.307 -14.751 0.337 1.00 0.00 N ATOM 701 CA PRO A 47 -10.944 -15.680 1.303 1.00 0.00 C ATOM 702 C PRO A 47 -9.869 -16.500 2.023 1.00 0.00 C ATOM 703 O PRO A 47 -10.155 -17.274 2.915 1.00 0.00 O ATOM 704 CB PRO A 47 -11.798 -16.581 0.418 1.00 0.00 C ATOM 705 CG PRO A 47 -11.140 -16.523 -0.924 1.00 0.00 C ATOM 706 CD PRO A 47 -10.551 -15.148 -1.051 1.00 0.00 C ATOM 0 HA PRO A 47 -11.523 -15.173 2.075 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -11.827 -17.601 0.802 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -12.828 -16.229 0.370 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -10.366 -17.286 -1.010 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -11.862 -16.711 -1.719 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.630 -15.158 -1.633 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -11.236 -14.462 -1.550 1.00 0.00 H new ATOM 714 N SER A 48 -8.635 -16.342 1.626 1.00 0.00 N ATOM 715 CA SER A 48 -7.533 -17.113 2.265 1.00 0.00 C ATOM 716 C SER A 48 -7.133 -16.482 3.603 1.00 0.00 C ATOM 717 O SER A 48 -6.972 -17.167 4.595 1.00 0.00 O ATOM 718 CB SER A 48 -6.382 -17.038 1.261 1.00 0.00 C ATOM 719 OG SER A 48 -5.969 -18.355 0.921 1.00 0.00 O ATOM 0 H SER A 48 -8.343 -15.708 0.882 1.00 0.00 H new ATOM 0 HA SER A 48 -7.820 -18.140 2.488 1.00 0.00 H new ATOM 0 HB2 SER A 48 -6.699 -16.501 0.367 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.548 -16.482 1.688 1.00 0.00 H new ATOM 0 HG SER A 48 -5.232 -18.311 0.276 1.00 0.00 H new ATOM 725 N SER A 49 -6.965 -15.188 3.645 1.00 0.00 N ATOM 726 CA SER A 49 -6.572 -14.532 4.928 1.00 0.00 C ATOM 727 C SER A 49 -7.642 -13.529 5.368 1.00 0.00 C ATOM 728 O SER A 49 -7.335 -12.508 5.948 1.00 0.00 O ATOM 729 CB SER A 49 -5.257 -13.813 4.621 1.00 0.00 C ATOM 730 OG SER A 49 -4.248 -14.262 5.520 1.00 0.00 O ATOM 0 H SER A 49 -7.082 -14.558 2.851 1.00 0.00 H new ATOM 0 HA SER A 49 -6.464 -15.252 5.739 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.955 -14.009 3.592 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.389 -12.735 4.715 1.00 0.00 H new ATOM 0 HG SER A 49 -3.405 -13.802 5.322 1.00 0.00 H new ATOM 736 N LYS A 50 -8.892 -13.826 5.094 1.00 0.00 N ATOM 737 CA LYS A 50 -10.017 -12.911 5.483 1.00 0.00 C ATOM 738 C LYS A 50 -9.565 -11.447 5.495 1.00 0.00 C ATOM 739 O LYS A 50 -9.990 -10.665 6.323 1.00 0.00 O ATOM 740 CB LYS A 50 -10.445 -13.370 6.886 1.00 0.00 C ATOM 741 CG LYS A 50 -9.518 -12.769 7.950 1.00 0.00 C ATOM 742 CD LYS A 50 -9.654 -13.557 9.256 1.00 0.00 C ATOM 743 CE LYS A 50 -11.029 -13.297 9.875 1.00 0.00 C ATOM 744 NZ LYS A 50 -10.924 -11.944 10.490 1.00 0.00 N ATOM 0 H LYS A 50 -9.185 -14.675 4.611 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.841 -12.962 4.771 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.474 -13.066 7.077 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -10.418 -14.458 6.944 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -8.485 -12.796 7.603 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -9.771 -11.722 8.117 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -9.527 -14.622 9.064 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.869 -13.263 9.953 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -11.814 -13.328 9.120 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -11.275 -14.052 10.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -11.019 -12.024 11.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.999 -11.528 10.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -11.680 -11.334 10.119 1.00 0.00 H new ATOM 758 N LYS A 51 -8.708 -11.071 4.586 1.00 0.00 N ATOM 759 CA LYS A 51 -8.229 -9.659 4.553 1.00 0.00 C ATOM 760 C LYS A 51 -8.054 -9.193 3.104 1.00 0.00 C ATOM 761 O LYS A 51 -7.473 -9.887 2.294 1.00 0.00 O ATOM 762 CB LYS A 51 -6.880 -9.687 5.276 1.00 0.00 C ATOM 763 CG LYS A 51 -7.107 -9.879 6.779 1.00 0.00 C ATOM 764 CD LYS A 51 -7.590 -8.564 7.396 1.00 0.00 C ATOM 765 CE LYS A 51 -6.453 -7.929 8.202 1.00 0.00 C ATOM 766 NZ LYS A 51 -6.357 -6.531 7.696 1.00 0.00 N ATOM 0 H LYS A 51 -8.319 -11.679 3.865 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.931 -8.971 5.023 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.263 -10.496 4.885 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.340 -8.758 5.095 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.843 -10.664 6.949 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.182 -10.200 7.259 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.919 -7.882 6.612 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.449 -8.747 8.041 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -6.668 -7.948 9.270 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -5.517 -8.467 8.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -5.598 -6.030 8.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.145 -6.544 6.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.261 -6.041 7.855 1.00 0.00 H new ATOM 780 N PRO A 52 -8.573 -8.026 2.826 1.00 0.00 N ATOM 781 CA PRO A 52 -8.480 -7.454 1.461 1.00 0.00 C ATOM 782 C PRO A 52 -7.075 -6.915 1.189 1.00 0.00 C ATOM 783 O PRO A 52 -6.320 -6.624 2.095 1.00 0.00 O ATOM 784 CB PRO A 52 -9.500 -6.324 1.475 1.00 0.00 C ATOM 785 CG PRO A 52 -9.637 -5.933 2.912 1.00 0.00 C ATOM 786 CD PRO A 52 -9.289 -7.140 3.749 1.00 0.00 C ATOM 0 HA PRO A 52 -8.673 -8.190 0.681 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.163 -5.483 0.869 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.455 -6.651 1.064 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.974 -5.100 3.147 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -10.653 -5.601 3.123 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -8.667 -6.867 4.602 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -10.183 -7.619 4.147 1.00 0.00 H new ATOM 794 N VAL A 53 -6.721 -6.790 -0.059 1.00 0.00 N ATOM 795 CA VAL A 53 -5.363 -6.277 -0.404 1.00 0.00 C ATOM 796 C VAL A 53 -5.464 -5.148 -1.436 1.00 0.00 C ATOM 797 O VAL A 53 -6.449 -5.017 -2.132 1.00 0.00 O ATOM 798 CB VAL A 53 -4.637 -7.483 -0.998 1.00 0.00 C ATOM 799 CG1 VAL A 53 -4.413 -8.531 0.094 1.00 0.00 C ATOM 800 CG2 VAL A 53 -5.494 -8.088 -2.110 1.00 0.00 C ATOM 0 H VAL A 53 -7.313 -7.021 -0.857 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.842 -5.864 0.460 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.676 -7.168 -1.404 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -3.895 -9.392 -0.329 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -3.809 -8.101 0.893 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.375 -8.848 0.497 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.980 -8.949 -2.537 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.453 -8.404 -1.699 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -5.661 -7.342 -2.887 1.00 0.00 H new ATOM 810 N ARG A 54 -4.442 -4.342 -1.549 1.00 0.00 N ATOM 811 CA ARG A 54 -4.480 -3.225 -2.551 1.00 0.00 C ATOM 812 C ARG A 54 -3.661 -3.608 -3.779 1.00 0.00 C ATOM 813 O ARG A 54 -2.550 -3.156 -3.976 1.00 0.00 O ATOM 814 CB ARG A 54 -3.892 -1.963 -1.881 1.00 0.00 C ATOM 815 CG ARG A 54 -3.076 -2.317 -0.638 1.00 0.00 C ATOM 816 CD ARG A 54 -4.031 -2.708 0.493 1.00 0.00 C ATOM 817 NE ARG A 54 -4.208 -1.466 1.296 1.00 0.00 N ATOM 818 CZ ARG A 54 -4.162 -1.516 2.599 1.00 0.00 C ATOM 819 NH1 ARG A 54 -3.014 -1.623 3.208 1.00 0.00 N ATOM 820 NH2 ARG A 54 -5.266 -1.456 3.292 1.00 0.00 N ATOM 0 H ARG A 54 -3.586 -4.404 -0.997 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.503 -3.031 -2.872 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.260 -1.433 -2.593 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.700 -1.286 -1.606 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -2.395 -3.140 -0.857 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -2.463 -1.468 -0.336 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -4.984 -3.063 0.100 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -3.616 -3.514 1.099 1.00 0.00 H new ATOM 0 HE ARG A 54 -4.366 -0.574 0.826 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -2.151 -1.668 2.666 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -2.979 -1.662 4.227 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -6.164 -1.370 2.815 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -5.231 -1.495 4.311 1.00 0.00 H new ATOM 834 N VAL A 55 -4.211 -4.451 -4.596 1.00 0.00 N ATOM 835 CA VAL A 55 -3.489 -4.899 -5.823 1.00 0.00 C ATOM 836 C VAL A 55 -4.007 -4.157 -7.060 1.00 0.00 C ATOM 837 O VAL A 55 -5.171 -3.823 -7.156 1.00 0.00 O ATOM 838 CB VAL A 55 -3.797 -6.390 -5.928 1.00 0.00 C ATOM 839 CG1 VAL A 55 -3.370 -7.090 -4.637 1.00 0.00 C ATOM 840 CG2 VAL A 55 -5.303 -6.586 -6.140 1.00 0.00 C ATOM 0 H VAL A 55 -5.139 -4.856 -4.471 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.419 -4.698 -5.767 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.252 -6.816 -6.771 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.590 -8.155 -4.711 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.300 -6.950 -4.484 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.916 -6.665 -3.795 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.524 -7.651 -6.215 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.847 -6.161 -5.297 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.609 -6.086 -7.059 1.00 0.00 H new ATOM 850 N CYS A 56 -3.147 -3.904 -8.011 1.00 0.00 N ATOM 851 CA CYS A 56 -3.584 -3.190 -9.248 1.00 0.00 C ATOM 852 C CYS A 56 -4.865 -3.822 -9.799 1.00 0.00 C ATOM 853 O CYS A 56 -5.161 -4.972 -9.546 1.00 0.00 O ATOM 854 CB CYS A 56 -2.432 -3.377 -10.236 1.00 0.00 C ATOM 855 SG CYS A 56 -2.034 -5.138 -10.364 1.00 0.00 S ATOM 0 H CYS A 56 -2.160 -4.161 -7.985 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.801 -2.138 -9.063 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.709 -2.983 -11.214 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.558 -2.818 -9.903 1.00 0.00 H new ATOM 0 HG CYS A 56 -1.375 -5.512 -9.307 1.00 0.00 H new ATOM 861 N ASP A 57 -5.629 -3.076 -10.552 1.00 0.00 N ATOM 862 CA ASP A 57 -6.892 -3.634 -11.119 1.00 0.00 C ATOM 863 C ASP A 57 -6.638 -5.013 -11.738 1.00 0.00 C ATOM 864 O ASP A 57 -7.432 -5.922 -11.602 1.00 0.00 O ATOM 865 CB ASP A 57 -7.325 -2.632 -12.193 1.00 0.00 C ATOM 866 CG ASP A 57 -6.461 -2.810 -13.442 1.00 0.00 C ATOM 867 OD1 ASP A 57 -5.276 -2.529 -13.364 1.00 0.00 O ATOM 868 OD2 ASP A 57 -7.000 -3.222 -14.456 1.00 0.00 O ATOM 0 H ASP A 57 -5.434 -2.106 -10.799 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.659 -3.769 -10.356 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -8.376 -2.782 -12.441 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.229 -1.614 -11.815 1.00 0.00 H new ATOM 873 N ALA A 58 -5.540 -5.179 -12.418 1.00 0.00 N ATOM 874 CA ALA A 58 -5.249 -6.503 -13.035 1.00 0.00 C ATOM 875 C ALA A 58 -5.422 -7.610 -11.992 1.00 0.00 C ATOM 876 O ALA A 58 -6.284 -8.460 -12.107 1.00 0.00 O ATOM 877 CB ALA A 58 -3.792 -6.420 -13.490 1.00 0.00 C ATOM 0 H ALA A 58 -4.834 -4.460 -12.573 1.00 0.00 H new ATOM 0 HA ALA A 58 -5.919 -6.732 -13.864 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.502 -7.362 -13.956 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.681 -5.609 -14.210 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.152 -6.230 -12.628 1.00 0.00 H new ATOM 883 N CYS A 59 -4.613 -7.599 -10.967 1.00 0.00 N ATOM 884 CA CYS A 59 -4.731 -8.645 -9.910 1.00 0.00 C ATOM 885 C CYS A 59 -6.128 -8.606 -9.285 1.00 0.00 C ATOM 886 O CYS A 59 -6.710 -9.626 -8.978 1.00 0.00 O ATOM 887 CB CYS A 59 -3.670 -8.280 -8.872 1.00 0.00 C ATOM 888 SG CYS A 59 -2.040 -8.787 -9.472 1.00 0.00 S ATOM 0 H CYS A 59 -3.875 -6.911 -10.816 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.586 -9.651 -10.305 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.683 -7.206 -8.685 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.889 -8.771 -7.924 1.00 0.00 H new ATOM 0 HG CYS A 59 -1.124 -8.051 -8.916 1.00 0.00 H new ATOM 894 N PHE A 60 -6.669 -7.433 -9.099 1.00 0.00 N ATOM 895 CA PHE A 60 -8.030 -7.326 -8.498 1.00 0.00 C ATOM 896 C PHE A 60 -8.982 -8.296 -9.200 1.00 0.00 C ATOM 897 O PHE A 60 -9.843 -8.893 -8.584 1.00 0.00 O ATOM 898 CB PHE A 60 -8.450 -5.873 -8.735 1.00 0.00 C ATOM 899 CG PHE A 60 -9.899 -5.687 -8.351 1.00 0.00 C ATOM 900 CD1 PHE A 60 -10.913 -5.945 -9.283 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.227 -5.246 -7.064 1.00 0.00 C ATOM 902 CE1 PHE A 60 -12.255 -5.762 -8.925 1.00 0.00 C ATOM 903 CE2 PHE A 60 -11.568 -5.063 -6.708 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.581 -5.321 -7.637 1.00 0.00 C ATOM 0 H PHE A 60 -6.228 -6.544 -9.337 1.00 0.00 H new ATOM 0 HA PHE A 60 -8.046 -7.580 -7.438 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.821 -5.203 -8.149 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.306 -5.610 -9.783 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -10.660 -6.285 -10.277 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.445 -5.047 -6.346 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -13.038 -5.961 -9.642 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -11.821 -4.722 -5.715 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.615 -5.180 -7.361 1.00 0.00 H new ATOM 914 N ASN A 61 -8.826 -8.467 -10.486 1.00 0.00 N ATOM 915 CA ASN A 61 -9.713 -9.410 -11.226 1.00 0.00 C ATOM 916 C ASN A 61 -9.365 -10.851 -10.846 1.00 0.00 C ATOM 917 O ASN A 61 -10.229 -11.660 -10.574 1.00 0.00 O ATOM 918 CB ASN A 61 -9.415 -9.161 -12.704 1.00 0.00 C ATOM 919 CG ASN A 61 -9.690 -7.695 -13.041 1.00 0.00 C ATOM 920 OD1 ASN A 61 -10.389 -7.015 -12.318 1.00 0.00 O ATOM 921 ND2 ASN A 61 -9.167 -7.177 -14.119 1.00 0.00 N ATOM 0 H ASN A 61 -8.123 -7.995 -11.055 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.767 -9.258 -10.995 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -8.376 -9.406 -12.923 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -10.033 -9.810 -13.325 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -9.346 -6.201 -14.354 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -8.580 -7.749 -14.726 1.00 0.00 H new ATOM 928 N ASP A 62 -8.100 -11.174 -10.819 1.00 0.00 N ATOM 929 CA ASP A 62 -7.691 -12.560 -10.450 1.00 0.00 C ATOM 930 C ASP A 62 -8.408 -12.992 -9.169 1.00 0.00 C ATOM 931 O ASP A 62 -9.171 -13.937 -9.162 1.00 0.00 O ATOM 932 CB ASP A 62 -6.181 -12.477 -10.223 1.00 0.00 C ATOM 933 CG ASP A 62 -5.579 -13.881 -10.273 1.00 0.00 C ATOM 934 OD1 ASP A 62 -5.762 -14.548 -11.278 1.00 0.00 O ATOM 935 OD2 ASP A 62 -4.945 -14.268 -9.304 1.00 0.00 O ATOM 0 H ASP A 62 -7.332 -10.538 -11.036 1.00 0.00 H new ATOM 0 HA ASP A 62 -7.946 -13.290 -11.218 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.722 -11.846 -10.984 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.973 -12.015 -9.258 1.00 0.00 H new ATOM 940 N LEU A 63 -8.173 -12.304 -8.086 1.00 0.00 N ATOM 941 CA LEU A 63 -8.847 -12.672 -6.811 1.00 0.00 C ATOM 942 C LEU A 63 -10.332 -12.946 -7.064 1.00 0.00 C ATOM 943 O LEU A 63 -10.863 -13.964 -6.666 1.00 0.00 O ATOM 944 CB LEU A 63 -8.675 -11.453 -5.906 1.00 0.00 C ATOM 945 CG LEU A 63 -7.188 -11.139 -5.739 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.914 -9.693 -6.158 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.801 -11.327 -4.273 1.00 0.00 C ATOM 0 H LEU A 63 -7.544 -11.503 -8.030 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.426 -13.573 -6.364 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -9.192 -10.594 -6.335 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -9.127 -11.644 -4.933 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.600 -11.810 -6.366 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.853 -9.474 -6.037 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.196 -9.557 -7.202 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.498 -9.016 -5.534 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.742 -11.105 -4.145 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.391 -10.653 -3.652 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -6.994 -12.357 -3.975 1.00 0.00 H new ATOM 959 N GLN A 64 -11.005 -12.043 -7.724 1.00 0.00 N ATOM 960 CA GLN A 64 -12.454 -12.248 -8.006 1.00 0.00 C ATOM 961 C GLN A 64 -12.645 -13.392 -8.999 1.00 0.00 C ATOM 962 O GLN A 64 -13.637 -14.093 -8.971 1.00 0.00 O ATOM 963 CB GLN A 64 -12.922 -10.930 -8.622 1.00 0.00 C ATOM 964 CG GLN A 64 -13.153 -9.906 -7.513 1.00 0.00 C ATOM 965 CD GLN A 64 -14.653 -9.669 -7.345 1.00 0.00 C ATOM 966 OE1 GLN A 64 -15.456 -10.517 -7.677 1.00 0.00 O ATOM 967 NE2 GLN A 64 -15.066 -8.542 -6.836 1.00 0.00 N ATOM 0 H GLN A 64 -10.613 -11.171 -8.080 1.00 0.00 H new ATOM 0 HA GLN A 64 -13.016 -12.508 -7.109 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -12.176 -10.559 -9.325 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -13.842 -11.086 -9.186 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -12.723 -10.264 -6.577 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -12.651 -8.970 -7.757 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -14.391 -7.830 -6.557 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -16.065 -8.372 -6.716 1.00 0.00 H new ATOM 976 N GLY A 65 -11.706 -13.586 -9.880 1.00 0.00 N ATOM 977 CA GLY A 65 -11.837 -14.683 -10.879 1.00 0.00 C ATOM 978 C GLY A 65 -11.900 -14.087 -12.286 1.00 0.00 C ATOM 979 O GLY A 65 -12.905 -13.472 -12.602 1.00 0.00 O ATOM 980 OXT GLY A 65 -10.943 -14.258 -13.023 1.00 0.00 O ATOM 0 H GLY A 65 -10.852 -13.032 -9.952 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -10.990 -15.365 -10.799 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -12.736 -15.266 -10.679 1.00 0.00 H new