USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 519 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 34 CYS SG : rot -82:sc= -0.621! USER MOD Set 1.2: A 37 CYS SG : rot -80:sc= 0.075 USER MOD Set 1.3: A 54 CYS SG : rot 169:sc= -1.25! USER MOD Set 1.4: A 58 HIS : no HD1:sc= -0.895 K(o=-2.7,f=-11!) USER MOD Set 2.1: A 16 ASN : amide:sc= -1 K(o=-1,f=0) USER MOD Set 2.2: A 52 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 5 CYS SG : rot -109:sc= 0.992 USER MOD Set 3.2: A 8 CYS SG : rot 52:sc= 1.37 USER MOD Set 3.3: A 10 HIS : no HD1:sc= -0.465 X(o=3.6,f=3.1) USER MOD Set 3.4: A 21 CYS SG : rot -83:sc= 1.54 USER MOD Set 3.5: A 24 CYS SG : rot -150:sc= 0.11! USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0031) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 14 GLN : amide:sc= -4.21! C(o=-4.2!,f=-2.8!) USER MOD Single : A 18 HIS : no HD1:sc= -0.213 K(o=-0.21,f=-1) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 153:sc= 0 (180deg=-0.535) USER MOD Single : A 31 LYS NZ :NH3+ -177:sc= -1.4! (180deg=-1.56!) USER MOD Single : A 38 HIS : no HE2:sc= 1.1 K(o=1.1,f=-4.4!) USER MOD Single : A 39 GLN : amide:sc= -1.03 K(o=-1,f=-0.056) USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 45 LYS NZ :NH3+ -158:sc= -0.0483 (180deg=-0.469) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -1.13 K(o=-1.1,f=-0.007) USER MOD Single : A 56 HIS : no HE2:sc= -0.672 K(o=-0.67,f=-1.7) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 3 64.289 -3.158 10.663 1.00 0.00 N ATOM 34 CA LEU A 3 64.888 -2.041 9.948 1.00 0.00 C ATOM 35 C LEU A 3 65.203 -0.876 10.875 1.00 0.00 C ATOM 36 O LEU A 3 64.443 -0.566 11.797 1.00 0.00 O ATOM 37 CB LEU A 3 63.978 -1.566 8.806 1.00 0.00 C ATOM 38 CG LEU A 3 63.859 -2.515 7.604 1.00 0.00 C ATOM 39 CD1 LEU A 3 63.019 -3.738 7.944 1.00 0.00 C ATOM 40 CD2 LEU A 3 63.270 -1.780 6.410 1.00 0.00 C ATOM 0 HA LEU A 3 65.827 -2.403 9.528 1.00 0.00 H new ATOM 0 HB2 LEU A 3 62.980 -1.395 9.210 1.00 0.00 H new ATOM 0 HB3 LEU A 3 64.347 -0.604 8.450 1.00 0.00 H new ATOM 0 HG LEU A 3 64.860 -2.861 7.347 1.00 0.00 H new ATOM 0 HD11 LEU A 3 62.955 -4.389 7.072 1.00 0.00 H new ATOM 0 HD12 LEU A 3 63.483 -4.280 8.768 1.00 0.00 H new ATOM 0 HD13 LEU A 3 62.017 -3.422 8.236 1.00 0.00 H new ATOM 0 HD21 LEU A 3 63.191 -2.464 5.565 1.00 0.00 H new ATOM 0 HD22 LEU A 3 62.280 -1.404 6.667 1.00 0.00 H new ATOM 0 HD23 LEU A 3 63.917 -0.945 6.142 1.00 0.00 H new ATOM 52 N HIS A 4 66.343 -0.246 10.630 1.00 0.00 N ATOM 53 CA HIS A 4 66.723 0.967 11.333 1.00 0.00 C ATOM 54 C HIS A 4 66.806 2.101 10.324 1.00 0.00 C ATOM 55 O HIS A 4 66.886 1.852 9.121 1.00 0.00 O ATOM 56 CB HIS A 4 68.070 0.818 12.050 1.00 0.00 C ATOM 57 CG HIS A 4 68.177 -0.391 12.930 1.00 0.00 C ATOM 58 ND1 HIS A 4 69.330 -1.140 13.037 1.00 0.00 N ATOM 59 CD2 HIS A 4 67.279 -0.974 13.761 1.00 0.00 C ATOM 60 CE1 HIS A 4 69.135 -2.129 13.888 1.00 0.00 C ATOM 61 NE2 HIS A 4 67.900 -2.051 14.342 1.00 0.00 N ATOM 0 H HIS A 4 67.026 -0.561 9.941 1.00 0.00 H new ATOM 0 HA HIS A 4 65.971 1.176 12.094 1.00 0.00 H new ATOM 0 HB2 HIS A 4 68.862 0.779 11.303 1.00 0.00 H new ATOM 0 HB3 HIS A 4 68.246 1.708 12.654 1.00 0.00 H new ATOM 0 HD2 HIS A 4 66.263 -0.651 13.934 1.00 0.00 H new ATOM 0 HE1 HIS A 4 69.864 -2.876 14.166 1.00 0.00 H new ATOM 0 HE2 HIS A 4 67.475 -2.688 15.016 1.00 0.00 H new ATOM 70 N CYS A 5 66.785 3.336 10.798 1.00 0.00 N ATOM 71 CA CYS A 5 66.819 4.489 9.903 1.00 0.00 C ATOM 72 C CYS A 5 68.213 4.680 9.311 1.00 0.00 C ATOM 73 O CYS A 5 69.181 4.858 10.050 1.00 0.00 O ATOM 74 CB CYS A 5 66.429 5.767 10.640 1.00 0.00 C ATOM 75 SG CYS A 5 64.916 5.669 11.630 1.00 0.00 S ATOM 0 H CYS A 5 66.745 3.569 11.790 1.00 0.00 H new ATOM 0 HA CYS A 5 66.103 4.294 9.104 1.00 0.00 H new ATOM 0 HB2 CYS A 5 67.252 6.053 11.295 1.00 0.00 H new ATOM 0 HB3 CYS A 5 66.312 6.566 9.908 1.00 0.00 H new ATOM 0 HG CYS A 5 63.982 6.375 11.065 1.00 0.00 H new ATOM 80 N PRO A 6 68.326 4.675 7.973 1.00 0.00 N ATOM 81 CA PRO A 6 69.589 4.927 7.277 1.00 0.00 C ATOM 82 C PRO A 6 69.841 6.425 7.097 1.00 0.00 C ATOM 83 O PRO A 6 70.515 6.859 6.160 1.00 0.00 O ATOM 84 CB PRO A 6 69.370 4.244 5.929 1.00 0.00 C ATOM 85 CG PRO A 6 67.901 4.352 5.677 1.00 0.00 C ATOM 86 CD PRO A 6 67.222 4.414 7.025 1.00 0.00 C ATOM 0 HA PRO A 6 70.458 4.555 7.819 1.00 0.00 H new ATOM 0 HB2 PRO A 6 69.943 4.733 5.141 1.00 0.00 H new ATOM 0 HB3 PRO A 6 69.690 3.203 5.957 1.00 0.00 H new ATOM 0 HG2 PRO A 6 67.675 5.243 5.091 1.00 0.00 H new ATOM 0 HG3 PRO A 6 67.544 3.495 5.105 1.00 0.00 H new ATOM 0 HD2 PRO A 6 66.473 5.205 7.058 1.00 0.00 H new ATOM 0 HD3 PRO A 6 66.710 3.480 7.257 1.00 0.00 H new ATOM 94 N GLN A 7 69.299 7.201 8.024 1.00 0.00 N ATOM 95 CA GLN A 7 69.366 8.651 7.977 1.00 0.00 C ATOM 96 C GLN A 7 69.229 9.200 9.393 1.00 0.00 C ATOM 97 O GLN A 7 70.196 9.641 10.007 1.00 0.00 O ATOM 98 CB GLN A 7 68.237 9.193 7.091 1.00 0.00 C ATOM 99 CG GLN A 7 68.176 10.707 7.007 1.00 0.00 C ATOM 100 CD GLN A 7 66.818 11.200 6.545 1.00 0.00 C ATOM 101 OE1 GLN A 7 65.928 11.443 7.361 1.00 0.00 O ATOM 102 NE2 GLN A 7 66.647 11.347 5.242 1.00 0.00 N ATOM 0 H GLN A 7 68.797 6.838 8.835 1.00 0.00 H new ATOM 0 HA GLN A 7 70.322 8.964 7.557 1.00 0.00 H new ATOM 0 HB2 GLN A 7 68.356 8.790 6.085 1.00 0.00 H new ATOM 0 HB3 GLN A 7 67.285 8.824 7.471 1.00 0.00 H new ATOM 0 HG2 GLN A 7 68.402 11.133 7.984 1.00 0.00 H new ATOM 0 HG3 GLN A 7 68.943 11.062 6.319 1.00 0.00 H new ATOM 0 HE21 GLN A 7 67.411 11.134 4.600 1.00 0.00 H new ATOM 0 HE22 GLN A 7 65.751 11.673 4.879 1.00 0.00 H new ATOM 111 N CYS A 8 68.012 9.125 9.910 1.00 0.00 N ATOM 112 CA CYS A 8 67.716 9.525 11.273 1.00 0.00 C ATOM 113 C CYS A 8 67.800 8.302 12.178 1.00 0.00 C ATOM 114 O CYS A 8 66.790 7.868 12.748 1.00 0.00 O ATOM 115 CB CYS A 8 66.320 10.147 11.334 1.00 0.00 C ATOM 116 SG CYS A 8 65.030 9.108 10.594 1.00 0.00 S ATOM 0 H CYS A 8 67.201 8.784 9.393 1.00 0.00 H new ATOM 0 HA CYS A 8 68.439 10.268 11.611 1.00 0.00 H new ATOM 0 HB2 CYS A 8 66.064 10.344 12.375 1.00 0.00 H new ATOM 0 HB3 CYS A 8 66.337 11.110 10.823 1.00 0.00 H new ATOM 0 HG CYS A 8 65.092 7.913 11.101 1.00 0.00 H new ATOM 121 N GLN A 9 69.011 7.748 12.244 1.00 0.00 N ATOM 122 CA GLN A 9 69.316 6.478 12.921 1.00 0.00 C ATOM 123 C GLN A 9 68.487 6.241 14.181 1.00 0.00 C ATOM 124 O GLN A 9 68.753 6.809 15.237 1.00 0.00 O ATOM 125 CB GLN A 9 70.807 6.416 13.261 1.00 0.00 C ATOM 126 CG GLN A 9 71.704 6.445 12.035 1.00 0.00 C ATOM 127 CD GLN A 9 73.178 6.358 12.379 1.00 0.00 C ATOM 128 OE1 GLN A 9 73.615 6.812 13.437 1.00 0.00 O ATOM 129 NE2 GLN A 9 73.957 5.780 11.479 1.00 0.00 N ATOM 0 H GLN A 9 69.832 8.178 11.818 1.00 0.00 H new ATOM 0 HA GLN A 9 69.050 5.684 12.223 1.00 0.00 H new ATOM 0 HB2 GLN A 9 71.060 7.256 13.908 1.00 0.00 H new ATOM 0 HB3 GLN A 9 71.006 5.506 13.827 1.00 0.00 H new ATOM 0 HG2 GLN A 9 71.440 5.616 11.378 1.00 0.00 H new ATOM 0 HG3 GLN A 9 71.520 7.364 11.478 1.00 0.00 H new ATOM 0 HE21 GLN A 9 73.555 5.417 10.615 1.00 0.00 H new ATOM 0 HE22 GLN A 9 74.959 5.698 11.649 1.00 0.00 H new ATOM 138 N HIS A 10 67.483 5.385 14.026 1.00 0.00 N ATOM 139 CA HIS A 10 66.579 4.973 15.095 1.00 0.00 C ATOM 140 C HIS A 10 65.771 3.786 14.591 1.00 0.00 C ATOM 141 O HIS A 10 66.102 3.224 13.546 1.00 0.00 O ATOM 142 CB HIS A 10 65.640 6.112 15.524 1.00 0.00 C ATOM 143 CG HIS A 10 66.202 6.997 16.600 1.00 0.00 C ATOM 144 ND1 HIS A 10 66.408 8.353 16.440 1.00 0.00 N ATOM 145 CD2 HIS A 10 66.589 6.709 17.865 1.00 0.00 C ATOM 146 CE1 HIS A 10 66.895 8.856 17.559 1.00 0.00 C ATOM 147 NE2 HIS A 10 67.014 7.880 18.438 1.00 0.00 N ATOM 0 H HIS A 10 67.269 4.947 13.130 1.00 0.00 H new ATOM 0 HA HIS A 10 67.164 4.701 15.974 1.00 0.00 H new ATOM 0 HB2 HIS A 10 65.405 6.723 14.652 1.00 0.00 H new ATOM 0 HB3 HIS A 10 64.702 5.682 15.875 1.00 0.00 H new ATOM 0 HD2 HIS A 10 66.567 5.737 18.336 1.00 0.00 H new ATOM 0 HE1 HIS A 10 67.152 9.891 17.726 1.00 0.00 H new ATOM 0 HE2 HIS A 10 67.365 7.980 19.390 1.00 0.00 H new ATOM 156 N VAL A 11 64.720 3.411 15.306 1.00 0.00 N ATOM 157 CA VAL A 11 63.902 2.265 14.912 1.00 0.00 C ATOM 158 C VAL A 11 62.861 2.657 13.851 1.00 0.00 C ATOM 159 O VAL A 11 62.377 3.795 13.829 1.00 0.00 O ATOM 160 CB VAL A 11 63.205 1.635 16.145 1.00 0.00 C ATOM 161 CG1 VAL A 11 62.266 2.628 16.812 1.00 0.00 C ATOM 162 CG2 VAL A 11 62.467 0.355 15.771 1.00 0.00 C ATOM 0 H VAL A 11 64.412 3.879 16.158 1.00 0.00 H new ATOM 0 HA VAL A 11 64.568 1.523 14.472 1.00 0.00 H new ATOM 0 HB VAL A 11 63.982 1.373 16.863 1.00 0.00 H new ATOM 0 HG11 VAL A 11 61.792 2.158 17.673 1.00 0.00 H new ATOM 0 HG12 VAL A 11 62.832 3.500 17.140 1.00 0.00 H new ATOM 0 HG13 VAL A 11 61.501 2.939 16.101 1.00 0.00 H new ATOM 0 HG21 VAL A 11 61.989 -0.062 16.658 1.00 0.00 H new ATOM 0 HG22 VAL A 11 61.708 0.578 15.021 1.00 0.00 H new ATOM 0 HG23 VAL A 11 63.175 -0.368 15.367 1.00 0.00 H new ATOM 172 N LEU A 12 62.553 1.720 12.956 1.00 0.00 N ATOM 173 CA LEU A 12 61.540 1.925 11.927 1.00 0.00 C ATOM 174 C LEU A 12 60.410 0.914 12.066 1.00 0.00 C ATOM 175 O LEU A 12 60.629 -0.298 11.965 1.00 0.00 O ATOM 176 CB LEU A 12 62.158 1.809 10.533 1.00 0.00 C ATOM 177 CG LEU A 12 62.928 3.038 10.057 1.00 0.00 C ATOM 178 CD1 LEU A 12 63.567 2.775 8.704 1.00 0.00 C ATOM 179 CD2 LEU A 12 62.000 4.236 9.984 1.00 0.00 C ATOM 0 H LEU A 12 62.997 0.802 12.925 1.00 0.00 H new ATOM 0 HA LEU A 12 61.134 2.928 12.058 1.00 0.00 H new ATOM 0 HB2 LEU A 12 62.831 0.952 10.522 1.00 0.00 H new ATOM 0 HB3 LEU A 12 61.363 1.599 9.817 1.00 0.00 H new ATOM 0 HG LEU A 12 63.722 3.253 10.772 1.00 0.00 H new ATOM 0 HD11 LEU A 12 64.112 3.662 8.380 1.00 0.00 H new ATOM 0 HD12 LEU A 12 64.257 1.935 8.785 1.00 0.00 H new ATOM 0 HD13 LEU A 12 62.792 2.539 7.975 1.00 0.00 H new ATOM 0 HD21 LEU A 12 62.558 5.108 9.644 1.00 0.00 H new ATOM 0 HD22 LEU A 12 61.191 4.027 9.284 1.00 0.00 H new ATOM 0 HD23 LEU A 12 61.584 4.434 10.972 1.00 0.00 H new ATOM 191 N ASP A 13 59.205 1.410 12.292 1.00 0.00 N ATOM 192 CA ASP A 13 58.043 0.544 12.432 1.00 0.00 C ATOM 193 C ASP A 13 57.090 0.706 11.257 1.00 0.00 C ATOM 194 O ASP A 13 56.094 1.424 11.337 1.00 0.00 O ATOM 195 CB ASP A 13 57.305 0.813 13.745 1.00 0.00 C ATOM 196 CG ASP A 13 58.097 0.378 14.960 1.00 0.00 C ATOM 197 OD1 ASP A 13 58.980 1.137 15.399 1.00 0.00 O ATOM 198 OD2 ASP A 13 57.828 -0.721 15.491 1.00 0.00 O ATOM 0 H ASP A 13 59.004 2.406 12.383 1.00 0.00 H new ATOM 0 HA ASP A 13 58.407 -0.483 12.444 1.00 0.00 H new ATOM 0 HB2 ASP A 13 57.085 1.878 13.822 1.00 0.00 H new ATOM 0 HB3 ASP A 13 56.349 0.290 13.733 1.00 0.00 H new ATOM 203 N GLN A 14 57.427 0.070 10.151 1.00 0.00 N ATOM 204 CA GLN A 14 56.549 0.020 8.996 1.00 0.00 C ATOM 205 C GLN A 14 55.551 -1.118 9.159 1.00 0.00 C ATOM 206 O GLN A 14 55.934 -2.250 9.459 1.00 0.00 O ATOM 207 CB GLN A 14 57.352 -0.137 7.688 1.00 0.00 C ATOM 208 CG GLN A 14 58.264 -1.364 7.615 1.00 0.00 C ATOM 209 CD GLN A 14 59.488 -1.259 8.511 1.00 0.00 C ATOM 210 OE1 GLN A 14 60.514 -0.713 8.115 1.00 0.00 O ATOM 211 NE2 GLN A 14 59.398 -1.807 9.715 1.00 0.00 N ATOM 0 H GLN A 14 58.311 -0.424 10.027 1.00 0.00 H new ATOM 0 HA GLN A 14 56.006 0.963 8.932 1.00 0.00 H new ATOM 0 HB2 GLN A 14 56.650 -0.178 6.855 1.00 0.00 H new ATOM 0 HB3 GLN A 14 57.962 0.756 7.548 1.00 0.00 H new ATOM 0 HG2 GLN A 14 57.693 -2.249 7.894 1.00 0.00 H new ATOM 0 HG3 GLN A 14 58.588 -1.506 6.584 1.00 0.00 H new ATOM 0 HE21 GLN A 14 58.529 -2.252 10.009 1.00 0.00 H new ATOM 0 HE22 GLN A 14 60.198 -1.784 10.347 1.00 0.00 H new ATOM 220 N ASP A 15 54.273 -0.810 8.994 1.00 0.00 N ATOM 221 CA ASP A 15 53.230 -1.806 9.183 1.00 0.00 C ATOM 222 C ASP A 15 52.757 -2.373 7.851 1.00 0.00 C ATOM 223 O ASP A 15 52.497 -3.571 7.738 1.00 0.00 O ATOM 224 CB ASP A 15 52.050 -1.233 9.991 1.00 0.00 C ATOM 225 CG ASP A 15 51.461 0.056 9.430 1.00 0.00 C ATOM 226 OD1 ASP A 15 51.938 0.546 8.382 1.00 0.00 O ATOM 227 OD2 ASP A 15 50.515 0.593 10.053 1.00 0.00 O ATOM 0 H ASP A 15 53.935 0.116 8.731 1.00 0.00 H new ATOM 0 HA ASP A 15 53.661 -2.626 9.758 1.00 0.00 H new ATOM 0 HB2 ASP A 15 51.262 -1.985 10.041 1.00 0.00 H new ATOM 0 HB3 ASP A 15 52.382 -1.050 11.013 1.00 0.00 H new ATOM 232 N ASN A 16 52.643 -1.517 6.846 1.00 0.00 N ATOM 233 CA ASN A 16 52.268 -1.959 5.509 1.00 0.00 C ATOM 234 C ASN A 16 52.670 -0.925 4.463 1.00 0.00 C ATOM 235 O ASN A 16 53.635 -1.118 3.725 1.00 0.00 O ATOM 236 CB ASN A 16 50.760 -2.237 5.435 1.00 0.00 C ATOM 237 CG ASN A 16 50.338 -2.835 4.105 1.00 0.00 C ATOM 238 OD1 ASN A 16 49.966 -2.120 3.175 1.00 0.00 O ATOM 239 ND2 ASN A 16 50.385 -4.155 4.009 1.00 0.00 N ATOM 0 H ASN A 16 52.804 -0.513 6.930 1.00 0.00 H new ATOM 0 HA ASN A 16 52.802 -2.885 5.297 1.00 0.00 H new ATOM 0 HB2 ASN A 16 50.480 -2.917 6.239 1.00 0.00 H new ATOM 0 HB3 ASN A 16 50.215 -1.308 5.600 1.00 0.00 H new ATOM 0 HD21 ASN A 16 50.107 -4.613 3.141 1.00 0.00 H new ATOM 0 HD22 ASN A 16 50.699 -4.713 4.803 1.00 0.00 H new ATOM 246 N GLY A 17 51.944 0.186 4.420 1.00 0.00 N ATOM 247 CA GLY A 17 52.194 1.187 3.399 1.00 0.00 C ATOM 248 C GLY A 17 52.889 2.423 3.931 1.00 0.00 C ATOM 249 O GLY A 17 53.261 3.312 3.164 1.00 0.00 O ATOM 0 H GLY A 17 51.191 0.411 5.070 1.00 0.00 H new ATOM 0 HA2 GLY A 17 52.804 0.747 2.610 1.00 0.00 H new ATOM 0 HA3 GLY A 17 51.247 1.478 2.945 1.00 0.00 H new ATOM 253 N HIS A 18 53.055 2.496 5.245 1.00 0.00 N ATOM 254 CA HIS A 18 53.717 3.641 5.861 1.00 0.00 C ATOM 255 C HIS A 18 54.680 3.183 6.950 1.00 0.00 C ATOM 256 O HIS A 18 54.431 2.191 7.636 1.00 0.00 O ATOM 257 CB HIS A 18 52.691 4.643 6.426 1.00 0.00 C ATOM 258 CG HIS A 18 51.724 4.067 7.421 1.00 0.00 C ATOM 259 ND1 HIS A 18 50.408 3.801 7.118 1.00 0.00 N ATOM 260 CD2 HIS A 18 51.884 3.719 8.718 1.00 0.00 C ATOM 261 CE1 HIS A 18 49.804 3.314 8.185 1.00 0.00 C ATOM 262 NE2 HIS A 18 50.677 3.251 9.173 1.00 0.00 N ATOM 0 H HIS A 18 52.743 1.781 5.902 1.00 0.00 H new ATOM 0 HA HIS A 18 54.290 4.152 5.087 1.00 0.00 H new ATOM 0 HB2 HIS A 18 53.230 5.464 6.899 1.00 0.00 H new ATOM 0 HB3 HIS A 18 52.126 5.068 5.597 1.00 0.00 H new ATOM 0 HD2 HIS A 18 52.796 3.796 9.291 1.00 0.00 H new ATOM 0 HE1 HIS A 18 48.767 3.016 8.241 1.00 0.00 H new ATOM 0 HE2 HIS A 18 50.487 2.912 10.116 1.00 0.00 H new ATOM 271 N ALA A 19 55.784 3.899 7.096 1.00 0.00 N ATOM 272 CA ALA A 19 56.757 3.593 8.128 1.00 0.00 C ATOM 273 C ALA A 19 56.642 4.582 9.279 1.00 0.00 C ATOM 274 O ALA A 19 56.676 5.798 9.073 1.00 0.00 O ATOM 275 CB ALA A 19 58.163 3.603 7.553 1.00 0.00 C ATOM 0 H ALA A 19 56.027 4.698 6.510 1.00 0.00 H new ATOM 0 HA ALA A 19 56.550 2.594 8.512 1.00 0.00 H new ATOM 0 HB1 ALA A 19 58.880 3.372 8.341 1.00 0.00 H new ATOM 0 HB2 ALA A 19 58.238 2.856 6.763 1.00 0.00 H new ATOM 0 HB3 ALA A 19 58.381 4.589 7.142 1.00 0.00 H new ATOM 281 N ARG A 20 56.495 4.055 10.484 1.00 0.00 N ATOM 282 CA ARG A 20 56.404 4.883 11.676 1.00 0.00 C ATOM 283 C ARG A 20 57.794 5.089 12.251 1.00 0.00 C ATOM 284 O ARG A 20 58.451 4.139 12.673 1.00 0.00 O ATOM 285 CB ARG A 20 55.497 4.221 12.716 1.00 0.00 C ATOM 286 CG ARG A 20 54.080 3.978 12.221 1.00 0.00 C ATOM 287 CD ARG A 20 53.303 3.071 13.161 1.00 0.00 C ATOM 288 NE ARG A 20 53.175 3.630 14.506 1.00 0.00 N ATOM 289 CZ ARG A 20 52.021 3.706 15.165 1.00 0.00 C ATOM 290 NH1 ARG A 20 50.896 3.310 14.586 1.00 0.00 N ATOM 291 NH2 ARG A 20 51.995 4.188 16.399 1.00 0.00 N ATOM 0 H ARG A 20 56.436 3.053 10.663 1.00 0.00 H new ATOM 0 HA ARG A 20 55.974 5.849 11.410 1.00 0.00 H new ATOM 0 HB2 ARG A 20 55.936 3.270 13.016 1.00 0.00 H new ATOM 0 HB3 ARG A 20 55.459 4.849 13.606 1.00 0.00 H new ATOM 0 HG2 ARG A 20 53.560 4.931 12.123 1.00 0.00 H new ATOM 0 HG3 ARG A 20 54.113 3.530 11.228 1.00 0.00 H new ATOM 0 HD2 ARG A 20 52.309 2.894 12.750 1.00 0.00 H new ATOM 0 HD3 ARG A 20 53.801 2.103 13.220 1.00 0.00 H new ATOM 0 HE ARG A 20 54.016 3.981 14.964 1.00 0.00 H new ATOM 0 HH11 ARG A 20 50.913 2.946 13.633 1.00 0.00 H new ATOM 0 HH12 ARG A 20 50.013 3.369 15.093 1.00 0.00 H new ATOM 0 HH21 ARG A 20 52.859 4.500 16.843 1.00 0.00 H new ATOM 0 HH22 ARG A 20 51.111 4.247 16.905 1.00 0.00 H new ATOM 305 N CYS A 21 58.249 6.326 12.244 1.00 0.00 N ATOM 306 CA CYS A 21 59.595 6.632 12.682 1.00 0.00 C ATOM 307 C CYS A 21 59.590 7.040 14.152 1.00 0.00 C ATOM 308 O CYS A 21 59.442 8.219 14.478 1.00 0.00 O ATOM 309 CB CYS A 21 60.165 7.756 11.809 1.00 0.00 C ATOM 310 SG CYS A 21 61.881 7.528 11.286 1.00 0.00 S ATOM 0 H CYS A 21 57.707 7.135 11.940 1.00 0.00 H new ATOM 0 HA CYS A 21 60.224 5.747 12.579 1.00 0.00 H new ATOM 0 HB2 CYS A 21 59.541 7.856 10.921 1.00 0.00 H new ATOM 0 HB3 CYS A 21 60.091 8.694 12.358 1.00 0.00 H new ATOM 0 HG CYS A 21 62.679 7.919 12.235 1.00 0.00 H new ATOM 315 N ARG A 22 59.749 6.061 15.038 1.00 0.00 N ATOM 316 CA ARG A 22 59.729 6.326 16.475 1.00 0.00 C ATOM 317 C ARG A 22 60.979 7.076 16.909 1.00 0.00 C ATOM 318 O ARG A 22 62.029 6.968 16.266 1.00 0.00 O ATOM 319 CB ARG A 22 59.581 5.032 17.275 1.00 0.00 C ATOM 320 CG ARG A 22 58.153 4.511 17.326 1.00 0.00 C ATOM 321 CD ARG A 22 58.014 3.346 18.290 1.00 0.00 C ATOM 322 NE ARG A 22 58.612 2.120 17.774 1.00 0.00 N ATOM 323 CZ ARG A 22 59.078 1.134 18.532 1.00 0.00 C ATOM 324 NH1 ARG A 22 59.176 1.285 19.848 1.00 0.00 N ATOM 325 NH2 ARG A 22 59.473 0.006 17.961 1.00 0.00 N ATOM 0 H ARG A 22 59.892 5.082 14.789 1.00 0.00 H new ATOM 0 HA ARG A 22 58.862 6.954 16.680 1.00 0.00 H new ATOM 0 HB2 ARG A 22 60.223 4.268 16.837 1.00 0.00 H new ATOM 0 HB3 ARG A 22 59.935 5.200 18.292 1.00 0.00 H new ATOM 0 HG2 ARG A 22 57.483 5.316 17.629 1.00 0.00 H new ATOM 0 HG3 ARG A 22 57.844 4.197 16.329 1.00 0.00 H new ATOM 0 HD2 ARG A 22 58.485 3.605 19.238 1.00 0.00 H new ATOM 0 HD3 ARG A 22 56.958 3.173 18.496 1.00 0.00 H new ATOM 0 HE ARG A 22 58.677 2.012 16.762 1.00 0.00 H new ATOM 0 HH11 ARG A 22 58.892 2.163 20.283 1.00 0.00 H new ATOM 0 HH12 ARG A 22 59.535 0.523 20.423 1.00 0.00 H new ATOM 0 HH21 ARG A 22 59.418 -0.099 16.948 1.00 0.00 H new ATOM 0 HH22 ARG A 22 59.832 -0.757 18.534 1.00 0.00 H new ATOM 339 N SER A 23 60.839 7.852 17.989 1.00 0.00 N ATOM 340 CA SER A 23 61.894 8.733 18.499 1.00 0.00 C ATOM 341 C SER A 23 62.118 9.917 17.559 1.00 0.00 C ATOM 342 O SER A 23 62.190 11.063 17.999 1.00 0.00 O ATOM 343 CB SER A 23 63.199 7.966 18.721 1.00 0.00 C ATOM 344 OG SER A 23 63.019 6.933 19.672 1.00 0.00 O ATOM 0 H SER A 23 59.981 7.886 18.539 1.00 0.00 H new ATOM 0 HA SER A 23 61.564 9.119 19.463 1.00 0.00 H new ATOM 0 HB2 SER A 23 63.542 7.542 17.777 1.00 0.00 H new ATOM 0 HB3 SER A 23 63.975 8.651 19.063 1.00 0.00 H new ATOM 0 HG SER A 23 63.864 6.454 19.798 1.00 0.00 H new ATOM 350 N CYS A 24 62.221 9.630 16.272 1.00 0.00 N ATOM 351 CA CYS A 24 62.380 10.658 15.261 1.00 0.00 C ATOM 352 C CYS A 24 61.124 11.524 15.193 1.00 0.00 C ATOM 353 O CYS A 24 61.205 12.745 15.075 1.00 0.00 O ATOM 354 CB CYS A 24 62.654 10.000 13.910 1.00 0.00 C ATOM 355 SG CYS A 24 63.919 8.696 13.972 1.00 0.00 S ATOM 0 H CYS A 24 62.197 8.680 15.901 1.00 0.00 H new ATOM 0 HA CYS A 24 63.223 11.299 15.521 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.726 9.575 13.529 1.00 0.00 H new ATOM 0 HB3 CYS A 24 62.969 10.765 13.201 1.00 0.00 H new ATOM 0 HG CYS A 24 64.530 8.629 12.826 1.00 0.00 H new ATOM 360 N GLY A 25 59.963 10.880 15.275 1.00 0.00 N ATOM 361 CA GLY A 25 58.705 11.605 15.336 1.00 0.00 C ATOM 362 C GLY A 25 58.110 11.864 13.969 1.00 0.00 C ATOM 363 O GLY A 25 57.020 12.427 13.852 1.00 0.00 O ATOM 0 H GLY A 25 59.871 9.864 15.300 1.00 0.00 H new ATOM 0 HA2 GLY A 25 57.993 11.038 15.936 1.00 0.00 H new ATOM 0 HA3 GLY A 25 58.863 12.556 15.844 1.00 0.00 H new ATOM 367 N GLU A 26 58.821 11.453 12.934 1.00 0.00 N ATOM 368 CA GLU A 26 58.367 11.663 11.569 1.00 0.00 C ATOM 369 C GLU A 26 57.679 10.419 11.027 1.00 0.00 C ATOM 370 O GLU A 26 57.631 9.380 11.687 1.00 0.00 O ATOM 371 CB GLU A 26 59.541 12.041 10.661 1.00 0.00 C ATOM 372 CG GLU A 26 60.221 13.342 11.048 1.00 0.00 C ATOM 373 CD GLU A 26 59.245 14.495 11.167 1.00 0.00 C ATOM 374 OE1 GLU A 26 58.457 14.717 10.227 1.00 0.00 O ATOM 375 OE2 GLU A 26 59.267 15.194 12.201 1.00 0.00 O ATOM 0 H GLU A 26 59.717 10.971 13.012 1.00 0.00 H new ATOM 0 HA GLU A 26 57.649 12.483 11.581 1.00 0.00 H new ATOM 0 HB2 GLU A 26 60.277 11.237 10.681 1.00 0.00 H new ATOM 0 HB3 GLU A 26 59.183 12.120 9.634 1.00 0.00 H new ATOM 0 HG2 GLU A 26 60.738 13.209 11.998 1.00 0.00 H new ATOM 0 HG3 GLU A 26 60.979 13.587 10.304 1.00 0.00 H new ATOM 382 N PHE A 27 57.148 10.539 9.823 1.00 0.00 N ATOM 383 CA PHE A 27 56.525 9.421 9.140 1.00 0.00 C ATOM 384 C PHE A 27 57.104 9.297 7.741 1.00 0.00 C ATOM 385 O PHE A 27 57.321 10.305 7.065 1.00 0.00 O ATOM 386 CB PHE A 27 55.005 9.603 9.062 1.00 0.00 C ATOM 387 CG PHE A 27 54.320 9.586 10.401 1.00 0.00 C ATOM 388 CD1 PHE A 27 53.991 8.385 11.011 1.00 0.00 C ATOM 389 CD2 PHE A 27 54.005 10.772 11.047 1.00 0.00 C ATOM 390 CE1 PHE A 27 53.358 8.367 12.239 1.00 0.00 C ATOM 391 CE2 PHE A 27 53.374 10.760 12.274 1.00 0.00 C ATOM 392 CZ PHE A 27 53.051 9.556 12.873 1.00 0.00 C ATOM 0 H PHE A 27 57.137 11.411 9.294 1.00 0.00 H new ATOM 0 HA PHE A 27 56.729 8.511 9.704 1.00 0.00 H new ATOM 0 HB2 PHE A 27 54.787 10.548 8.565 1.00 0.00 H new ATOM 0 HB3 PHE A 27 54.586 8.812 8.440 1.00 0.00 H new ATOM 0 HD1 PHE A 27 54.232 7.453 10.521 1.00 0.00 H new ATOM 0 HD2 PHE A 27 54.256 11.715 10.585 1.00 0.00 H new ATOM 0 HE1 PHE A 27 53.104 7.425 12.703 1.00 0.00 H new ATOM 0 HE2 PHE A 27 53.132 11.690 12.766 1.00 0.00 H new ATOM 0 HZ PHE A 27 52.560 9.545 13.835 1.00 0.00 H new ATOM 402 N ILE A 28 57.376 8.076 7.316 1.00 0.00 N ATOM 403 CA ILE A 28 57.927 7.849 5.992 1.00 0.00 C ATOM 404 C ILE A 28 56.932 7.076 5.137 1.00 0.00 C ATOM 405 O ILE A 28 56.688 5.888 5.369 1.00 0.00 O ATOM 406 CB ILE A 28 59.266 7.076 6.049 1.00 0.00 C ATOM 407 CG1 ILE A 28 60.271 7.810 6.944 1.00 0.00 C ATOM 408 CG2 ILE A 28 59.833 6.901 4.647 1.00 0.00 C ATOM 409 CD1 ILE A 28 61.581 7.069 7.125 1.00 0.00 C ATOM 0 H ILE A 28 57.225 7.230 7.865 1.00 0.00 H new ATOM 0 HA ILE A 28 58.119 8.826 5.548 1.00 0.00 H new ATOM 0 HB ILE A 28 59.080 6.090 6.476 1.00 0.00 H new ATOM 0 HG12 ILE A 28 60.475 8.792 6.517 1.00 0.00 H new ATOM 0 HG13 ILE A 28 59.819 7.976 7.922 1.00 0.00 H new ATOM 0 HG21 ILE A 28 60.775 6.356 4.701 1.00 0.00 H new ATOM 0 HG22 ILE A 28 59.125 6.342 4.035 1.00 0.00 H new ATOM 0 HG23 ILE A 28 60.006 7.880 4.200 1.00 0.00 H new ATOM 0 HD11 ILE A 28 62.241 7.649 7.770 1.00 0.00 H new ATOM 0 HD12 ILE A 28 61.390 6.098 7.581 1.00 0.00 H new ATOM 0 HD13 ILE A 28 62.056 6.926 6.154 1.00 0.00 H new ATOM 421 N GLU A 29 56.334 7.763 4.175 1.00 0.00 N ATOM 422 CA GLU A 29 55.398 7.134 3.260 1.00 0.00 C ATOM 423 C GLU A 29 56.142 6.229 2.289 1.00 0.00 C ATOM 424 O GLU A 29 57.334 6.417 2.039 1.00 0.00 O ATOM 425 CB GLU A 29 54.599 8.177 2.468 1.00 0.00 C ATOM 426 CG GLU A 29 53.726 9.090 3.317 1.00 0.00 C ATOM 427 CD GLU A 29 54.513 10.162 4.038 1.00 0.00 C ATOM 428 OE1 GLU A 29 54.900 11.155 3.388 1.00 0.00 O ATOM 429 OE2 GLU A 29 54.753 10.020 5.250 1.00 0.00 O ATOM 0 H GLU A 29 56.482 8.758 4.009 1.00 0.00 H new ATOM 0 HA GLU A 29 54.701 6.545 3.856 1.00 0.00 H new ATOM 0 HB2 GLU A 29 55.295 8.791 1.897 1.00 0.00 H new ATOM 0 HB3 GLU A 29 53.966 7.659 1.747 1.00 0.00 H new ATOM 0 HG2 GLU A 29 52.978 9.563 2.680 1.00 0.00 H new ATOM 0 HG3 GLU A 29 53.187 8.489 4.049 1.00 0.00 H new ATOM 436 N MET A 30 55.438 5.247 1.756 1.00 0.00 N ATOM 437 CA MET A 30 56.013 4.353 0.765 1.00 0.00 C ATOM 438 C MET A 30 55.183 4.366 -0.506 1.00 0.00 C ATOM 439 O MET A 30 53.959 4.501 -0.462 1.00 0.00 O ATOM 440 CB MET A 30 56.119 2.925 1.312 1.00 0.00 C ATOM 441 CG MET A 30 57.165 2.766 2.401 1.00 0.00 C ATOM 442 SD MET A 30 57.252 1.082 3.038 1.00 0.00 S ATOM 443 CE MET A 30 58.665 1.213 4.128 1.00 0.00 C ATOM 0 H MET A 30 54.466 5.047 1.992 1.00 0.00 H new ATOM 0 HA MET A 30 57.017 4.707 0.533 1.00 0.00 H new ATOM 0 HB2 MET A 30 55.148 2.623 1.706 1.00 0.00 H new ATOM 0 HB3 MET A 30 56.355 2.247 0.492 1.00 0.00 H new ATOM 0 HG2 MET A 30 58.140 3.052 2.007 1.00 0.00 H new ATOM 0 HG3 MET A 30 56.938 3.449 3.220 1.00 0.00 H new ATOM 0 HE1 MET A 30 58.579 0.475 4.926 1.00 0.00 H new ATOM 0 HE2 MET A 30 59.579 1.031 3.563 1.00 0.00 H new ATOM 0 HE3 MET A 30 58.699 2.213 4.561 1.00 0.00 H new ATOM 453 N LYS A 31 55.861 4.257 -1.633 1.00 0.00 N ATOM 454 CA LYS A 31 55.196 4.174 -2.918 1.00 0.00 C ATOM 455 C LYS A 31 54.871 2.730 -3.248 1.00 0.00 C ATOM 456 O LYS A 31 55.735 1.853 -3.147 1.00 0.00 O ATOM 457 CB LYS A 31 56.064 4.785 -4.016 1.00 0.00 C ATOM 458 CG LYS A 31 55.792 6.261 -4.259 1.00 0.00 C ATOM 459 CD LYS A 31 56.790 6.859 -5.234 1.00 0.00 C ATOM 460 CE LYS A 31 58.075 7.269 -4.538 1.00 0.00 C ATOM 461 NZ LYS A 31 57.881 8.493 -3.716 1.00 0.00 N ATOM 0 H LYS A 31 56.879 4.224 -1.683 1.00 0.00 H new ATOM 0 HA LYS A 31 54.266 4.740 -2.861 1.00 0.00 H new ATOM 0 HB2 LYS A 31 57.113 4.657 -3.751 1.00 0.00 H new ATOM 0 HB3 LYS A 31 55.900 4.237 -4.944 1.00 0.00 H new ATOM 0 HG2 LYS A 31 54.782 6.386 -4.649 1.00 0.00 H new ATOM 0 HG3 LYS A 31 55.838 6.801 -3.313 1.00 0.00 H new ATOM 0 HD2 LYS A 31 57.015 6.134 -6.016 1.00 0.00 H new ATOM 0 HD3 LYS A 31 56.347 7.727 -5.722 1.00 0.00 H new ATOM 0 HE2 LYS A 31 58.423 6.454 -3.903 1.00 0.00 H new ATOM 0 HE3 LYS A 31 58.852 7.448 -5.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 58.789 8.776 -3.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 57.524 9.262 -4.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 57.194 8.298 -2.960 1.00 0.00 H new ATOM 475 N ALA A 32 53.626 2.491 -3.626 1.00 0.00 N ATOM 476 CA ALA A 32 53.167 1.154 -3.952 1.00 0.00 C ATOM 477 C ALA A 32 53.317 0.888 -5.443 1.00 0.00 C ATOM 478 O ALA A 32 52.522 1.368 -6.257 1.00 0.00 O ATOM 479 CB ALA A 32 51.719 0.968 -3.521 1.00 0.00 C ATOM 0 H ALA A 32 52.911 3.213 -3.715 1.00 0.00 H new ATOM 0 HA ALA A 32 53.783 0.436 -3.410 1.00 0.00 H new ATOM 0 HB1 ALA A 32 51.391 -0.040 -3.773 1.00 0.00 H new ATOM 0 HB2 ALA A 32 51.638 1.117 -2.444 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.090 1.694 -4.036 1.00 0.00 H new ATOM 485 N LEU A 33 54.350 0.143 -5.799 1.00 0.00 N ATOM 486 CA LEU A 33 54.621 -0.169 -7.192 1.00 0.00 C ATOM 487 C LEU A 33 54.362 -1.645 -7.475 1.00 0.00 C ATOM 488 O LEU A 33 54.430 -2.485 -6.574 1.00 0.00 O ATOM 489 CB LEU A 33 56.074 0.175 -7.537 1.00 0.00 C ATOM 490 CG LEU A 33 56.482 1.634 -7.307 1.00 0.00 C ATOM 491 CD1 LEU A 33 57.964 1.827 -7.589 1.00 0.00 C ATOM 492 CD2 LEU A 33 55.652 2.563 -8.177 1.00 0.00 C ATOM 0 H LEU A 33 55.017 -0.258 -5.140 1.00 0.00 H new ATOM 0 HA LEU A 33 53.952 0.429 -7.811 1.00 0.00 H new ATOM 0 HB2 LEU A 33 56.730 -0.464 -6.946 1.00 0.00 H new ATOM 0 HB3 LEU A 33 56.248 -0.071 -8.584 1.00 0.00 H new ATOM 0 HG LEU A 33 56.296 1.880 -6.262 1.00 0.00 H new ATOM 0 HD11 LEU A 33 58.234 2.869 -7.420 1.00 0.00 H new ATOM 0 HD12 LEU A 33 58.547 1.189 -6.925 1.00 0.00 H new ATOM 0 HD13 LEU A 33 58.175 1.561 -8.625 1.00 0.00 H new ATOM 0 HD21 LEU A 33 55.956 3.595 -8.000 1.00 0.00 H new ATOM 0 HD22 LEU A 33 55.807 2.314 -9.227 1.00 0.00 H new ATOM 0 HD23 LEU A 33 54.597 2.448 -7.929 1.00 0.00 H new ATOM 504 N CYS A 34 54.048 -1.951 -8.723 1.00 0.00 N ATOM 505 CA CYS A 34 53.883 -3.328 -9.159 1.00 0.00 C ATOM 506 C CYS A 34 55.199 -3.829 -9.741 1.00 0.00 C ATOM 507 O CYS A 34 55.597 -3.405 -10.821 1.00 0.00 O ATOM 508 CB CYS A 34 52.765 -3.413 -10.202 1.00 0.00 C ATOM 509 SG CYS A 34 52.398 -5.086 -10.792 1.00 0.00 S ATOM 0 H CYS A 34 53.901 -1.258 -9.457 1.00 0.00 H new ATOM 0 HA CYS A 34 53.608 -3.954 -8.310 1.00 0.00 H new ATOM 0 HB2 CYS A 34 51.857 -2.986 -9.776 1.00 0.00 H new ATOM 0 HB3 CYS A 34 53.037 -2.794 -11.057 1.00 0.00 H new ATOM 0 HG CYS A 34 53.253 -5.419 -11.713 1.00 0.00 H new ATOM 514 N PRO A 35 55.879 -4.748 -9.038 1.00 0.00 N ATOM 515 CA PRO A 35 57.260 -5.154 -9.359 1.00 0.00 C ATOM 516 C PRO A 35 57.438 -5.699 -10.777 1.00 0.00 C ATOM 517 O PRO A 35 58.522 -5.608 -11.351 1.00 0.00 O ATOM 518 CB PRO A 35 57.564 -6.249 -8.330 1.00 0.00 C ATOM 519 CG PRO A 35 56.238 -6.689 -7.816 1.00 0.00 C ATOM 520 CD PRO A 35 55.357 -5.476 -7.869 1.00 0.00 C ATOM 0 HA PRO A 35 57.931 -4.296 -9.318 1.00 0.00 H new ATOM 0 HB2 PRO A 35 58.103 -7.079 -8.787 1.00 0.00 H new ATOM 0 HB3 PRO A 35 58.191 -5.867 -7.524 1.00 0.00 H new ATOM 0 HG2 PRO A 35 55.830 -7.496 -8.425 1.00 0.00 H new ATOM 0 HG3 PRO A 35 56.320 -7.069 -6.798 1.00 0.00 H new ATOM 0 HD2 PRO A 35 54.308 -5.743 -7.994 1.00 0.00 H new ATOM 0 HD3 PRO A 35 55.429 -4.883 -6.957 1.00 0.00 H new ATOM 528 N ASP A 36 56.379 -6.248 -11.349 1.00 0.00 N ATOM 529 CA ASP A 36 56.465 -6.852 -12.677 1.00 0.00 C ATOM 530 C ASP A 36 56.516 -5.795 -13.783 1.00 0.00 C ATOM 531 O ASP A 36 56.826 -6.104 -14.932 1.00 0.00 O ATOM 532 CB ASP A 36 55.296 -7.820 -12.915 1.00 0.00 C ATOM 533 CG ASP A 36 53.929 -7.173 -12.779 1.00 0.00 C ATOM 534 OD1 ASP A 36 53.809 -5.945 -12.961 1.00 0.00 O ATOM 535 OD2 ASP A 36 52.948 -7.881 -12.511 1.00 0.00 O ATOM 0 H ASP A 36 55.454 -6.290 -10.922 1.00 0.00 H new ATOM 0 HA ASP A 36 57.398 -7.414 -12.714 1.00 0.00 H new ATOM 0 HB2 ASP A 36 55.388 -8.248 -13.913 1.00 0.00 H new ATOM 0 HB3 ASP A 36 55.369 -8.645 -12.207 1.00 0.00 H new ATOM 540 N CYS A 37 56.202 -4.554 -13.437 1.00 0.00 N ATOM 541 CA CYS A 37 56.221 -3.471 -14.418 1.00 0.00 C ATOM 542 C CYS A 37 56.850 -2.188 -13.865 1.00 0.00 C ATOM 543 O CYS A 37 57.080 -1.238 -14.613 1.00 0.00 O ATOM 544 CB CYS A 37 54.798 -3.201 -14.924 1.00 0.00 C ATOM 545 SG CYS A 37 53.517 -3.195 -13.638 1.00 0.00 S ATOM 0 H CYS A 37 55.933 -4.271 -12.495 1.00 0.00 H new ATOM 0 HA CYS A 37 56.848 -3.793 -15.249 1.00 0.00 H new ATOM 0 HB2 CYS A 37 54.786 -2.237 -15.433 1.00 0.00 H new ATOM 0 HB3 CYS A 37 54.543 -3.957 -15.667 1.00 0.00 H new ATOM 0 HG CYS A 37 53.192 -4.419 -13.344 1.00 0.00 H new ATOM 550 N HIS A 38 57.123 -2.170 -12.556 1.00 0.00 N ATOM 551 CA HIS A 38 57.676 -0.998 -11.870 1.00 0.00 C ATOM 552 C HIS A 38 56.767 0.222 -12.078 1.00 0.00 C ATOM 553 O HIS A 38 57.205 1.375 -12.015 1.00 0.00 O ATOM 554 CB HIS A 38 59.108 -0.720 -12.346 1.00 0.00 C ATOM 555 CG HIS A 38 59.885 0.197 -11.447 1.00 0.00 C ATOM 556 ND1 HIS A 38 60.143 -0.079 -10.119 1.00 0.00 N ATOM 557 CD2 HIS A 38 60.464 1.395 -11.698 1.00 0.00 C ATOM 558 CE1 HIS A 38 60.847 0.907 -9.598 1.00 0.00 C ATOM 559 NE2 HIS A 38 61.056 1.814 -10.532 1.00 0.00 N ATOM 0 H HIS A 38 56.966 -2.969 -11.942 1.00 0.00 H new ATOM 0 HA HIS A 38 57.718 -1.204 -10.801 1.00 0.00 H new ATOM 0 HB2 HIS A 38 59.642 -1.667 -12.430 1.00 0.00 H new ATOM 0 HB3 HIS A 38 59.070 -0.285 -13.345 1.00 0.00 H new ATOM 0 HD1 HIS A 38 59.837 -0.914 -9.619 1.00 0.00 H new ATOM 0 HD2 HIS A 38 60.461 1.923 -12.640 1.00 0.00 H new ATOM 0 HE1 HIS A 38 61.194 0.962 -8.577 1.00 0.00 H new ATOM 568 N GLN A 39 55.491 -0.054 -12.316 1.00 0.00 N ATOM 569 CA GLN A 39 54.486 0.984 -12.489 1.00 0.00 C ATOM 570 C GLN A 39 53.635 1.075 -11.230 1.00 0.00 C ATOM 571 O GLN A 39 53.461 0.075 -10.528 1.00 0.00 O ATOM 572 CB GLN A 39 53.608 0.675 -13.710 1.00 0.00 C ATOM 573 CG GLN A 39 54.377 0.642 -15.023 1.00 0.00 C ATOM 574 CD GLN A 39 54.925 2.001 -15.429 1.00 0.00 C ATOM 575 OE1 GLN A 39 55.996 2.098 -16.031 1.00 0.00 O ATOM 576 NE2 GLN A 39 54.176 3.054 -15.146 1.00 0.00 N ATOM 0 H GLN A 39 55.125 -1.003 -12.394 1.00 0.00 H new ATOM 0 HA GLN A 39 54.979 1.941 -12.658 1.00 0.00 H new ATOM 0 HB2 GLN A 39 53.119 -0.288 -13.561 1.00 0.00 H new ATOM 0 HB3 GLN A 39 52.820 1.425 -13.779 1.00 0.00 H new ATOM 0 HG2 GLN A 39 55.203 -0.064 -14.936 1.00 0.00 H new ATOM 0 HG3 GLN A 39 53.722 0.271 -15.811 1.00 0.00 H new ATOM 0 HE21 GLN A 39 53.295 2.934 -14.646 1.00 0.00 H new ATOM 0 HE22 GLN A 39 54.479 3.986 -15.428 1.00 0.00 H new ATOM 585 N PRO A 40 53.112 2.271 -10.917 1.00 0.00 N ATOM 586 CA PRO A 40 52.345 2.510 -9.690 1.00 0.00 C ATOM 587 C PRO A 40 51.051 1.707 -9.628 1.00 0.00 C ATOM 588 O PRO A 40 50.406 1.450 -10.649 1.00 0.00 O ATOM 589 CB PRO A 40 52.030 4.011 -9.735 1.00 0.00 C ATOM 590 CG PRO A 40 52.980 4.577 -10.729 1.00 0.00 C ATOM 591 CD PRO A 40 53.219 3.487 -11.732 1.00 0.00 C ATOM 0 HA PRO A 40 52.911 2.203 -8.811 1.00 0.00 H new ATOM 0 HB2 PRO A 40 50.996 4.188 -10.032 1.00 0.00 H new ATOM 0 HB3 PRO A 40 52.163 4.471 -8.756 1.00 0.00 H new ATOM 0 HG2 PRO A 40 52.564 5.464 -11.207 1.00 0.00 H new ATOM 0 HG3 PRO A 40 53.912 4.880 -10.251 1.00 0.00 H new ATOM 0 HD2 PRO A 40 52.480 3.504 -12.533 1.00 0.00 H new ATOM 0 HD3 PRO A 40 54.199 3.576 -12.201 1.00 0.00 H new ATOM 599 N LEU A 41 50.684 1.308 -8.421 1.00 0.00 N ATOM 600 CA LEU A 41 49.443 0.593 -8.197 1.00 0.00 C ATOM 601 C LEU A 41 48.294 1.567 -7.986 1.00 0.00 C ATOM 602 O LEU A 41 48.454 2.612 -7.353 1.00 0.00 O ATOM 603 CB LEU A 41 49.571 -0.335 -6.989 1.00 0.00 C ATOM 604 CG LEU A 41 50.508 -1.527 -7.183 1.00 0.00 C ATOM 605 CD1 LEU A 41 50.674 -2.291 -5.883 1.00 0.00 C ATOM 606 CD2 LEU A 41 49.973 -2.446 -8.268 1.00 0.00 C ATOM 0 H LEU A 41 51.234 1.470 -7.577 1.00 0.00 H new ATOM 0 HA LEU A 41 49.232 -0.008 -9.081 1.00 0.00 H new ATOM 0 HB2 LEU A 41 49.922 0.248 -6.138 1.00 0.00 H new ATOM 0 HB3 LEU A 41 48.580 -0.710 -6.732 1.00 0.00 H new ATOM 0 HG LEU A 41 51.484 -1.152 -7.491 1.00 0.00 H new ATOM 0 HD11 LEU A 41 51.344 -3.136 -6.041 1.00 0.00 H new ATOM 0 HD12 LEU A 41 51.094 -1.631 -5.124 1.00 0.00 H new ATOM 0 HD13 LEU A 41 49.703 -2.656 -5.549 1.00 0.00 H new ATOM 0 HD21 LEU A 41 50.650 -3.291 -8.396 1.00 0.00 H new ATOM 0 HD22 LEU A 41 48.987 -2.811 -7.982 1.00 0.00 H new ATOM 0 HD23 LEU A 41 49.898 -1.896 -9.206 1.00 0.00 H new ATOM 618 N GLN A 42 47.143 1.221 -8.528 1.00 0.00 N ATOM 619 CA GLN A 42 45.951 2.022 -8.369 1.00 0.00 C ATOM 620 C GLN A 42 45.209 1.574 -7.119 1.00 0.00 C ATOM 621 O GLN A 42 44.653 0.474 -7.074 1.00 0.00 O ATOM 622 CB GLN A 42 45.056 1.892 -9.603 1.00 0.00 C ATOM 623 CG GLN A 42 43.804 2.747 -9.547 1.00 0.00 C ATOM 624 CD GLN A 42 42.994 2.680 -10.826 1.00 0.00 C ATOM 625 OE1 GLN A 42 42.986 1.667 -11.523 1.00 0.00 O ATOM 626 NE2 GLN A 42 42.307 3.763 -11.144 1.00 0.00 N ATOM 0 H GLN A 42 47.010 0.379 -9.089 1.00 0.00 H new ATOM 0 HA GLN A 42 46.229 3.070 -8.263 1.00 0.00 H new ATOM 0 HB2 GLN A 42 45.631 2.165 -10.488 1.00 0.00 H new ATOM 0 HB3 GLN A 42 44.766 0.848 -9.721 1.00 0.00 H new ATOM 0 HG2 GLN A 42 43.184 2.422 -8.711 1.00 0.00 H new ATOM 0 HG3 GLN A 42 44.084 3.782 -9.353 1.00 0.00 H new ATOM 0 HE21 GLN A 42 42.340 4.584 -10.539 1.00 0.00 H new ATOM 0 HE22 GLN A 42 41.744 3.778 -11.994 1.00 0.00 H new ATOM 635 N VAL A 43 45.241 2.409 -6.092 1.00 0.00 N ATOM 636 CA VAL A 43 44.613 2.078 -4.824 1.00 0.00 C ATOM 637 C VAL A 43 43.100 2.235 -4.918 1.00 0.00 C ATOM 638 O VAL A 43 42.574 3.347 -4.855 1.00 0.00 O ATOM 639 CB VAL A 43 45.150 2.961 -3.677 1.00 0.00 C ATOM 640 CG1 VAL A 43 44.555 2.535 -2.341 1.00 0.00 C ATOM 641 CG2 VAL A 43 46.671 2.911 -3.630 1.00 0.00 C ATOM 0 H VAL A 43 45.696 3.322 -6.113 1.00 0.00 H new ATOM 0 HA VAL A 43 44.858 1.039 -4.604 1.00 0.00 H new ATOM 0 HB VAL A 43 44.847 3.990 -3.869 1.00 0.00 H new ATOM 0 HG11 VAL A 43 44.948 3.171 -1.548 1.00 0.00 H new ATOM 0 HG12 VAL A 43 43.470 2.631 -2.379 1.00 0.00 H new ATOM 0 HG13 VAL A 43 44.821 1.497 -2.139 1.00 0.00 H new ATOM 0 HG21 VAL A 43 47.031 3.539 -2.815 1.00 0.00 H new ATOM 0 HG22 VAL A 43 46.996 1.884 -3.467 1.00 0.00 H new ATOM 0 HG23 VAL A 43 47.076 3.274 -4.574 1.00 0.00 H new ATOM 651 N LEU A 44 42.413 1.121 -5.103 1.00 0.00 N ATOM 652 CA LEU A 44 40.961 1.115 -5.134 1.00 0.00 C ATOM 653 C LEU A 44 40.434 1.134 -3.708 1.00 0.00 C ATOM 654 O LEU A 44 40.354 0.094 -3.055 1.00 0.00 O ATOM 655 CB LEU A 44 40.446 -0.123 -5.870 1.00 0.00 C ATOM 656 CG LEU A 44 41.018 -0.332 -7.274 1.00 0.00 C ATOM 657 CD1 LEU A 44 40.504 -1.634 -7.866 1.00 0.00 C ATOM 658 CD2 LEU A 44 40.668 0.841 -8.177 1.00 0.00 C ATOM 0 H LEU A 44 42.840 0.204 -5.235 1.00 0.00 H new ATOM 0 HA LEU A 44 40.608 1.998 -5.667 1.00 0.00 H new ATOM 0 HB2 LEU A 44 40.672 -1.004 -5.268 1.00 0.00 H new ATOM 0 HB3 LEU A 44 39.360 -0.057 -5.944 1.00 0.00 H new ATOM 0 HG LEU A 44 42.104 -0.391 -7.198 1.00 0.00 H new ATOM 0 HD11 LEU A 44 40.920 -1.769 -8.865 1.00 0.00 H new ATOM 0 HD12 LEU A 44 40.807 -2.467 -7.231 1.00 0.00 H new ATOM 0 HD13 LEU A 44 39.416 -1.602 -7.927 1.00 0.00 H new ATOM 0 HD21 LEU A 44 41.084 0.672 -9.170 1.00 0.00 H new ATOM 0 HD22 LEU A 44 39.584 0.934 -8.249 1.00 0.00 H new ATOM 0 HD23 LEU A 44 41.084 1.758 -7.760 1.00 0.00 H new ATOM 670 N LYS A 45 40.103 2.317 -3.225 1.00 0.00 N ATOM 671 CA LYS A 45 39.728 2.491 -1.832 1.00 0.00 C ATOM 672 C LYS A 45 38.239 2.779 -1.704 1.00 0.00 C ATOM 673 O LYS A 45 37.784 3.890 -1.967 1.00 0.00 O ATOM 674 CB LYS A 45 40.553 3.621 -1.205 1.00 0.00 C ATOM 675 CG LYS A 45 40.214 3.902 0.251 1.00 0.00 C ATOM 676 CD LYS A 45 41.077 5.019 0.817 1.00 0.00 C ATOM 677 CE LYS A 45 40.553 5.510 2.159 1.00 0.00 C ATOM 678 NZ LYS A 45 39.205 6.124 2.028 1.00 0.00 N ATOM 0 H LYS A 45 40.086 3.174 -3.777 1.00 0.00 H new ATOM 0 HA LYS A 45 39.937 1.565 -1.297 1.00 0.00 H new ATOM 0 HB2 LYS A 45 41.611 3.368 -1.279 1.00 0.00 H new ATOM 0 HB3 LYS A 45 40.402 4.532 -1.785 1.00 0.00 H new ATOM 0 HG2 LYS A 45 39.162 4.175 0.335 1.00 0.00 H new ATOM 0 HG3 LYS A 45 40.356 2.996 0.840 1.00 0.00 H new ATOM 0 HD2 LYS A 45 42.101 4.664 0.934 1.00 0.00 H new ATOM 0 HD3 LYS A 45 41.106 5.850 0.112 1.00 0.00 H new ATOM 0 HE2 LYS A 45 40.507 4.676 2.860 1.00 0.00 H new ATOM 0 HE3 LYS A 45 41.247 6.240 2.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 39.035 6.762 2.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 39.154 6.664 1.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 38.482 5.376 2.020 1.00 0.00 H new ATOM 692 N ALA A 46 37.487 1.762 -1.317 1.00 0.00 N ATOM 693 CA ALA A 46 36.066 1.907 -1.077 1.00 0.00 C ATOM 694 C ALA A 46 35.761 1.608 0.384 1.00 0.00 C ATOM 695 O ALA A 46 36.681 1.397 1.183 1.00 0.00 O ATOM 696 CB ALA A 46 35.279 0.981 -1.993 1.00 0.00 C ATOM 0 H ALA A 46 37.844 0.819 -1.162 1.00 0.00 H new ATOM 0 HA ALA A 46 35.767 2.932 -1.295 1.00 0.00 H new ATOM 0 HB1 ALA A 46 34.213 1.100 -1.802 1.00 0.00 H new ATOM 0 HB2 ALA A 46 35.492 1.231 -3.033 1.00 0.00 H new ATOM 0 HB3 ALA A 46 35.568 -0.052 -1.802 1.00 0.00 H new ATOM 702 N CYS A 47 34.487 1.601 0.743 1.00 0.00 N ATOM 703 CA CYS A 47 34.092 1.258 2.100 1.00 0.00 C ATOM 704 C CYS A 47 34.291 -0.234 2.345 1.00 0.00 C ATOM 705 O CYS A 47 33.564 -1.063 1.802 1.00 0.00 O ATOM 706 CB CYS A 47 32.636 1.656 2.354 1.00 0.00 C ATOM 707 SG CYS A 47 32.350 3.443 2.348 1.00 0.00 S ATOM 0 H CYS A 47 33.713 1.827 0.118 1.00 0.00 H new ATOM 0 HA CYS A 47 34.722 1.812 2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 47 32.006 1.195 1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 47 32.322 1.251 3.316 1.00 0.00 H new ATOM 0 HG CYS A 47 31.091 3.682 2.569 1.00 0.00 H new ATOM 713 N GLY A 48 35.308 -0.569 3.131 1.00 0.00 N ATOM 714 CA GLY A 48 35.591 -1.957 3.436 1.00 0.00 C ATOM 715 C GLY A 48 36.570 -2.587 2.460 1.00 0.00 C ATOM 716 O GLY A 48 37.512 -3.269 2.866 1.00 0.00 O ATOM 0 H GLY A 48 35.944 0.101 3.564 1.00 0.00 H new ATOM 0 HA2 GLY A 48 35.996 -2.027 4.446 1.00 0.00 H new ATOM 0 HA3 GLY A 48 34.660 -2.524 3.426 1.00 0.00 H new ATOM 720 N ALA A 49 36.364 -2.337 1.173 1.00 0.00 N ATOM 721 CA ALA A 49 37.157 -2.976 0.134 1.00 0.00 C ATOM 722 C ALA A 49 38.269 -2.060 -0.366 1.00 0.00 C ATOM 723 O ALA A 49 38.010 -0.982 -0.902 1.00 0.00 O ATOM 724 CB ALA A 49 36.261 -3.399 -1.019 1.00 0.00 C ATOM 0 H ALA A 49 35.652 -1.695 0.825 1.00 0.00 H new ATOM 0 HA ALA A 49 37.627 -3.860 0.566 1.00 0.00 H new ATOM 0 HB1 ALA A 49 36.864 -3.876 -1.792 1.00 0.00 H new ATOM 0 HB2 ALA A 49 35.511 -4.102 -0.658 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.765 -2.522 -1.435 1.00 0.00 H new ATOM 730 N VAL A 50 39.507 -2.493 -0.177 1.00 0.00 N ATOM 731 CA VAL A 50 40.668 -1.761 -0.673 1.00 0.00 C ATOM 732 C VAL A 50 41.530 -2.684 -1.526 1.00 0.00 C ATOM 733 O VAL A 50 42.058 -3.682 -1.031 1.00 0.00 O ATOM 734 CB VAL A 50 41.523 -1.179 0.476 1.00 0.00 C ATOM 735 CG1 VAL A 50 42.740 -0.446 -0.070 1.00 0.00 C ATOM 736 CG2 VAL A 50 40.693 -0.253 1.349 1.00 0.00 C ATOM 0 H VAL A 50 39.736 -3.354 0.320 1.00 0.00 H new ATOM 0 HA VAL A 50 40.299 -0.927 -1.270 1.00 0.00 H new ATOM 0 HB VAL A 50 41.872 -2.010 1.089 1.00 0.00 H new ATOM 0 HG11 VAL A 50 43.325 -0.046 0.758 1.00 0.00 H new ATOM 0 HG12 VAL A 50 43.353 -1.138 -0.647 1.00 0.00 H new ATOM 0 HG13 VAL A 50 42.414 0.372 -0.713 1.00 0.00 H new ATOM 0 HG21 VAL A 50 41.315 0.145 2.151 1.00 0.00 H new ATOM 0 HG22 VAL A 50 40.309 0.569 0.745 1.00 0.00 H new ATOM 0 HG23 VAL A 50 39.859 -0.808 1.778 1.00 0.00 H new ATOM 746 N ASP A 51 41.663 -2.361 -2.802 1.00 0.00 N ATOM 747 CA ASP A 51 42.378 -3.227 -3.731 1.00 0.00 C ATOM 748 C ASP A 51 43.573 -2.520 -4.348 1.00 0.00 C ATOM 749 O ASP A 51 43.462 -1.390 -4.820 1.00 0.00 O ATOM 750 CB ASP A 51 41.448 -3.710 -4.847 1.00 0.00 C ATOM 751 CG ASP A 51 40.315 -4.572 -4.336 1.00 0.00 C ATOM 752 OD1 ASP A 51 40.588 -5.673 -3.821 1.00 0.00 O ATOM 753 OD2 ASP A 51 39.143 -4.155 -4.453 1.00 0.00 O ATOM 0 H ASP A 51 41.288 -1.509 -3.219 1.00 0.00 H new ATOM 0 HA ASP A 51 42.736 -4.083 -3.159 1.00 0.00 H new ATOM 0 HB2 ASP A 51 41.035 -2.846 -5.368 1.00 0.00 H new ATOM 0 HB3 ASP A 51 42.027 -4.275 -5.577 1.00 0.00 H new ATOM 758 N TYR A 52 44.718 -3.188 -4.332 1.00 0.00 N ATOM 759 CA TYR A 52 45.891 -2.704 -5.040 1.00 0.00 C ATOM 760 C TYR A 52 45.868 -3.235 -6.468 1.00 0.00 C ATOM 761 O TYR A 52 46.215 -4.387 -6.720 1.00 0.00 O ATOM 762 CB TYR A 52 47.179 -3.137 -4.335 1.00 0.00 C ATOM 763 CG TYR A 52 47.344 -2.559 -2.945 1.00 0.00 C ATOM 764 CD1 TYR A 52 47.765 -1.247 -2.764 1.00 0.00 C ATOM 765 CD2 TYR A 52 47.088 -3.326 -1.816 1.00 0.00 C ATOM 766 CE1 TYR A 52 47.925 -0.715 -1.498 1.00 0.00 C ATOM 767 CE2 TYR A 52 47.244 -2.800 -0.546 1.00 0.00 C ATOM 768 CZ TYR A 52 47.663 -1.496 -0.392 1.00 0.00 C ATOM 769 OH TYR A 52 47.821 -0.969 0.872 1.00 0.00 O ATOM 0 H TYR A 52 44.858 -4.068 -3.835 1.00 0.00 H new ATOM 0 HA TYR A 52 45.870 -1.614 -5.052 1.00 0.00 H new ATOM 0 HB2 TYR A 52 47.197 -4.225 -4.270 1.00 0.00 H new ATOM 0 HB3 TYR A 52 48.032 -2.840 -4.945 1.00 0.00 H new ATOM 0 HD1 TYR A 52 47.971 -0.632 -3.628 1.00 0.00 H new ATOM 0 HD2 TYR A 52 46.762 -4.349 -1.931 1.00 0.00 H new ATOM 0 HE1 TYR A 52 48.253 0.307 -1.376 1.00 0.00 H new ATOM 0 HE2 TYR A 52 47.038 -3.409 0.322 1.00 0.00 H new ATOM 0 HH TYR A 52 47.595 -1.649 1.541 1.00 0.00 H new ATOM 779 N PHE A 53 45.427 -2.401 -7.392 1.00 0.00 N ATOM 780 CA PHE A 53 45.256 -2.819 -8.776 1.00 0.00 C ATOM 781 C PHE A 53 46.418 -2.342 -9.639 1.00 0.00 C ATOM 782 O PHE A 53 46.833 -1.189 -9.557 1.00 0.00 O ATOM 783 CB PHE A 53 43.928 -2.276 -9.321 1.00 0.00 C ATOM 784 CG PHE A 53 43.680 -2.588 -10.770 1.00 0.00 C ATOM 785 CD1 PHE A 53 43.400 -3.882 -11.179 1.00 0.00 C ATOM 786 CD2 PHE A 53 43.724 -1.584 -11.724 1.00 0.00 C ATOM 787 CE1 PHE A 53 43.170 -4.166 -12.511 1.00 0.00 C ATOM 788 CE2 PHE A 53 43.496 -1.863 -13.055 1.00 0.00 C ATOM 789 CZ PHE A 53 43.218 -3.156 -13.450 1.00 0.00 C ATOM 0 H PHE A 53 45.180 -1.428 -7.211 1.00 0.00 H new ATOM 0 HA PHE A 53 45.239 -3.908 -8.809 1.00 0.00 H new ATOM 0 HB2 PHE A 53 43.111 -2.686 -8.728 1.00 0.00 H new ATOM 0 HB3 PHE A 53 43.908 -1.195 -9.186 1.00 0.00 H new ATOM 0 HD1 PHE A 53 43.361 -4.677 -10.449 1.00 0.00 H new ATOM 0 HD2 PHE A 53 43.940 -0.570 -11.421 1.00 0.00 H new ATOM 0 HE1 PHE A 53 42.953 -5.178 -12.818 1.00 0.00 H new ATOM 0 HE2 PHE A 53 43.535 -1.071 -13.788 1.00 0.00 H new ATOM 0 HZ PHE A 53 43.038 -3.377 -14.492 1.00 0.00 H new ATOM 799 N CYS A 54 46.948 -3.238 -10.463 1.00 0.00 N ATOM 800 CA CYS A 54 48.020 -2.884 -11.378 1.00 0.00 C ATOM 801 C CYS A 54 47.463 -2.085 -12.547 1.00 0.00 C ATOM 802 O CYS A 54 46.976 -2.659 -13.528 1.00 0.00 O ATOM 803 CB CYS A 54 48.730 -4.141 -11.891 1.00 0.00 C ATOM 804 SG CYS A 54 50.020 -3.824 -13.126 1.00 0.00 S ATOM 0 H CYS A 54 46.652 -4.213 -10.514 1.00 0.00 H new ATOM 0 HA CYS A 54 48.746 -2.273 -10.841 1.00 0.00 H new ATOM 0 HB2 CYS A 54 49.176 -4.663 -11.044 1.00 0.00 H new ATOM 0 HB3 CYS A 54 47.987 -4.812 -12.323 1.00 0.00 H new ATOM 0 HG CYS A 54 50.715 -4.906 -13.315 1.00 0.00 H new ATOM 809 N GLN A 55 47.513 -0.766 -12.427 1.00 0.00 N ATOM 810 CA GLN A 55 47.029 0.113 -13.479 1.00 0.00 C ATOM 811 C GLN A 55 47.996 0.090 -14.652 1.00 0.00 C ATOM 812 O GLN A 55 48.998 0.808 -14.660 1.00 0.00 O ATOM 813 CB GLN A 55 46.858 1.541 -12.953 1.00 0.00 C ATOM 814 CG GLN A 55 46.235 2.494 -13.960 1.00 0.00 C ATOM 815 CD GLN A 55 46.111 3.912 -13.430 1.00 0.00 C ATOM 816 OE1 GLN A 55 45.196 4.647 -13.803 1.00 0.00 O ATOM 817 NE2 GLN A 55 47.030 4.310 -12.564 1.00 0.00 N ATOM 0 H GLN A 55 47.885 -0.282 -11.610 1.00 0.00 H new ATOM 0 HA GLN A 55 46.055 -0.242 -13.815 1.00 0.00 H new ATOM 0 HB2 GLN A 55 46.237 1.517 -12.057 1.00 0.00 H new ATOM 0 HB3 GLN A 55 47.833 1.928 -12.655 1.00 0.00 H new ATOM 0 HG2 GLN A 55 46.839 2.502 -14.868 1.00 0.00 H new ATOM 0 HG3 GLN A 55 45.247 2.127 -14.237 1.00 0.00 H new ATOM 0 HE21 GLN A 55 47.773 3.672 -12.279 1.00 0.00 H new ATOM 0 HE22 GLN A 55 46.995 5.255 -12.182 1.00 0.00 H new ATOM 826 N HIS A 56 47.689 -0.767 -15.620 1.00 0.00 N ATOM 827 CA HIS A 56 48.508 -0.969 -16.810 1.00 0.00 C ATOM 828 C HIS A 56 47.991 -2.197 -17.545 1.00 0.00 C ATOM 829 O HIS A 56 47.929 -2.223 -18.770 1.00 0.00 O ATOM 830 CB HIS A 56 49.989 -1.169 -16.449 1.00 0.00 C ATOM 831 CG HIS A 56 50.933 -1.090 -17.618 1.00 0.00 C ATOM 832 ND1 HIS A 56 50.521 -1.026 -18.933 1.00 0.00 N ATOM 833 CD2 HIS A 56 52.288 -1.069 -17.655 1.00 0.00 C ATOM 834 CE1 HIS A 56 51.574 -0.970 -19.722 1.00 0.00 C ATOM 835 NE2 HIS A 56 52.659 -0.993 -18.974 1.00 0.00 N ATOM 0 H HIS A 56 46.852 -1.349 -15.600 1.00 0.00 H new ATOM 0 HA HIS A 56 48.439 -0.082 -17.440 1.00 0.00 H new ATOM 0 HB2 HIS A 56 50.276 -0.416 -15.715 1.00 0.00 H new ATOM 0 HB3 HIS A 56 50.105 -2.141 -15.970 1.00 0.00 H new ATOM 0 HD1 HIS A 56 49.550 -1.023 -19.246 1.00 0.00 H new ATOM 0 HD2 HIS A 56 52.952 -1.105 -16.804 1.00 0.00 H new ATOM 0 HE1 HIS A 56 51.552 -0.915 -20.800 1.00 0.00 H new ATOM 844 N GLY A 57 47.616 -3.214 -16.777 1.00 0.00 N ATOM 845 CA GLY A 57 47.071 -4.420 -17.364 1.00 0.00 C ATOM 846 C GLY A 57 47.746 -5.678 -16.856 1.00 0.00 C ATOM 847 O GLY A 57 48.463 -6.348 -17.598 1.00 0.00 O ATOM 0 H GLY A 57 47.680 -3.223 -15.759 1.00 0.00 H new ATOM 0 HA2 GLY A 57 46.004 -4.473 -17.148 1.00 0.00 H new ATOM 0 HA3 GLY A 57 47.175 -4.370 -18.448 1.00 0.00 H new ATOM 851 N HIS A 58 47.534 -5.988 -15.581 1.00 0.00 N ATOM 852 CA HIS A 58 48.036 -7.229 -14.992 1.00 0.00 C ATOM 853 C HIS A 58 46.960 -7.863 -14.125 1.00 0.00 C ATOM 854 O HIS A 58 46.605 -9.027 -14.305 1.00 0.00 O ATOM 855 CB HIS A 58 49.299 -6.990 -14.149 1.00 0.00 C ATOM 856 CG HIS A 58 50.560 -6.877 -14.952 1.00 0.00 C ATOM 857 ND1 HIS A 58 51.600 -6.012 -14.625 1.00 0.00 N ATOM 858 CD2 HIS A 58 50.957 -7.540 -16.065 1.00 0.00 C ATOM 859 CE1 HIS A 58 52.572 -6.164 -15.526 1.00 0.00 C ATOM 860 NE2 HIS A 58 52.203 -7.076 -16.396 1.00 0.00 N ATOM 0 H HIS A 58 47.016 -5.396 -14.932 1.00 0.00 H new ATOM 0 HA HIS A 58 48.298 -7.900 -15.810 1.00 0.00 H new ATOM 0 HB2 HIS A 58 49.168 -6.077 -13.569 1.00 0.00 H new ATOM 0 HB3 HIS A 58 49.407 -7.808 -13.436 1.00 0.00 H new ATOM 0 HD2 HIS A 58 50.395 -8.295 -16.594 1.00 0.00 H new ATOM 0 HE1 HIS A 58 53.508 -5.626 -15.538 1.00 0.00 H new ATOM 0 HE2 HIS A 58 52.757 -7.390 -17.193 1.00 0.00 H new ATOM 868 N GLY A 59 46.441 -7.083 -13.193 1.00 0.00 N ATOM 869 CA GLY A 59 45.431 -7.577 -12.287 1.00 0.00 C ATOM 870 C GLY A 59 45.590 -6.973 -10.915 1.00 0.00 C ATOM 871 O GLY A 59 46.146 -5.880 -10.776 1.00 0.00 O ATOM 0 H GLY A 59 46.704 -6.108 -13.048 1.00 0.00 H new ATOM 0 HA2 GLY A 59 44.441 -7.343 -12.678 1.00 0.00 H new ATOM 0 HA3 GLY A 59 45.498 -8.663 -12.220 1.00 0.00 H new ATOM 875 N LEU A 60 45.120 -7.677 -9.900 1.00 0.00 N ATOM 876 CA LEU A 60 45.240 -7.204 -8.532 1.00 0.00 C ATOM 877 C LEU A 60 46.518 -7.741 -7.904 1.00 0.00 C ATOM 878 O LEU A 60 46.914 -8.881 -8.158 1.00 0.00 O ATOM 879 CB LEU A 60 44.022 -7.617 -7.693 1.00 0.00 C ATOM 880 CG LEU A 60 42.697 -6.923 -8.046 1.00 0.00 C ATOM 881 CD1 LEU A 60 42.131 -7.442 -9.363 1.00 0.00 C ATOM 882 CD2 LEU A 60 41.687 -7.109 -6.924 1.00 0.00 C ATOM 0 H LEU A 60 44.652 -8.578 -9.997 1.00 0.00 H new ATOM 0 HA LEU A 60 45.281 -6.115 -8.552 1.00 0.00 H new ATOM 0 HB2 LEU A 60 43.884 -8.694 -7.794 1.00 0.00 H new ATOM 0 HB3 LEU A 60 44.244 -7.421 -6.644 1.00 0.00 H new ATOM 0 HG LEU A 60 42.899 -5.859 -8.166 1.00 0.00 H new ATOM 0 HD11 LEU A 60 41.194 -6.931 -9.583 1.00 0.00 H new ATOM 0 HD12 LEU A 60 42.844 -7.253 -10.165 1.00 0.00 H new ATOM 0 HD13 LEU A 60 41.949 -8.514 -9.284 1.00 0.00 H new ATOM 0 HD21 LEU A 60 40.754 -6.612 -7.189 1.00 0.00 H new ATOM 0 HD22 LEU A 60 41.502 -8.173 -6.774 1.00 0.00 H new ATOM 0 HD23 LEU A 60 42.081 -6.676 -6.005 1.00 0.00 H new ATOM 894 N ILE A 61 47.163 -6.913 -7.098 1.00 0.00 N ATOM 895 CA ILE A 61 48.411 -7.283 -6.450 1.00 0.00 C ATOM 896 C ILE A 61 48.216 -7.413 -4.945 1.00 0.00 C ATOM 897 O ILE A 61 47.730 -6.487 -4.287 1.00 0.00 O ATOM 898 CB ILE A 61 49.525 -6.246 -6.738 1.00 0.00 C ATOM 899 CG1 ILE A 61 49.839 -6.200 -8.237 1.00 0.00 C ATOM 900 CG2 ILE A 61 50.786 -6.562 -5.945 1.00 0.00 C ATOM 901 CD1 ILE A 61 50.375 -7.505 -8.791 1.00 0.00 C ATOM 0 H ILE A 61 46.839 -5.972 -6.876 1.00 0.00 H new ATOM 0 HA ILE A 61 48.718 -8.246 -6.859 1.00 0.00 H new ATOM 0 HB ILE A 61 49.162 -5.267 -6.424 1.00 0.00 H new ATOM 0 HG12 ILE A 61 48.933 -5.930 -8.780 1.00 0.00 H new ATOM 0 HG13 ILE A 61 50.568 -5.411 -8.422 1.00 0.00 H new ATOM 0 HG21 ILE A 61 51.551 -5.818 -6.167 1.00 0.00 H new ATOM 0 HG22 ILE A 61 50.560 -6.543 -4.879 1.00 0.00 H new ATOM 0 HG23 ILE A 61 51.151 -7.551 -6.221 1.00 0.00 H new ATOM 0 HD11 ILE A 61 50.573 -7.394 -9.857 1.00 0.00 H new ATOM 0 HD12 ILE A 61 51.299 -7.767 -8.275 1.00 0.00 H new ATOM 0 HD13 ILE A 61 49.639 -8.294 -8.639 1.00 0.00 H new ATOM 913 N SER A 62 48.568 -8.572 -4.412 1.00 0.00 N ATOM 914 CA SER A 62 48.536 -8.793 -2.980 1.00 0.00 C ATOM 915 C SER A 62 49.577 -7.903 -2.300 1.00 0.00 C ATOM 916 O SER A 62 50.669 -7.703 -2.835 1.00 0.00 O ATOM 917 CB SER A 62 48.807 -10.265 -2.686 1.00 0.00 C ATOM 918 OG SER A 62 48.009 -11.099 -3.512 1.00 0.00 O ATOM 0 H SER A 62 48.880 -9.377 -4.955 1.00 0.00 H new ATOM 0 HA SER A 62 47.552 -8.535 -2.588 1.00 0.00 H new ATOM 0 HB2 SER A 62 49.862 -10.485 -2.850 1.00 0.00 H new ATOM 0 HB3 SER A 62 48.597 -10.476 -1.637 1.00 0.00 H new ATOM 0 HG SER A 62 48.199 -12.039 -3.309 1.00 0.00 H new ATOM 924 N LYS A 63 49.235 -7.371 -1.132 1.00 0.00 N ATOM 925 CA LYS A 63 50.074 -6.387 -0.446 1.00 0.00 C ATOM 926 C LYS A 63 51.482 -6.903 -0.145 1.00 0.00 C ATOM 927 O LYS A 63 52.428 -6.119 -0.093 1.00 0.00 O ATOM 928 CB LYS A 63 49.387 -5.889 0.829 1.00 0.00 C ATOM 929 CG LYS A 63 48.738 -6.985 1.660 1.00 0.00 C ATOM 930 CD LYS A 63 47.928 -6.398 2.803 1.00 0.00 C ATOM 931 CE LYS A 63 47.064 -7.451 3.472 1.00 0.00 C ATOM 932 NZ LYS A 63 46.192 -6.856 4.517 1.00 0.00 N ATOM 0 H LYS A 63 48.376 -7.605 -0.635 1.00 0.00 H new ATOM 0 HA LYS A 63 50.198 -5.549 -1.132 1.00 0.00 H new ATOM 0 HB2 LYS A 63 50.122 -5.370 1.444 1.00 0.00 H new ATOM 0 HB3 LYS A 63 48.626 -5.158 0.556 1.00 0.00 H new ATOM 0 HG2 LYS A 63 48.091 -7.592 1.026 1.00 0.00 H new ATOM 0 HG3 LYS A 63 49.507 -7.647 2.058 1.00 0.00 H new ATOM 0 HD2 LYS A 63 48.601 -5.958 3.538 1.00 0.00 H new ATOM 0 HD3 LYS A 63 47.296 -5.593 2.427 1.00 0.00 H new ATOM 0 HE2 LYS A 63 46.448 -7.948 2.722 1.00 0.00 H new ATOM 0 HE3 LYS A 63 47.700 -8.215 3.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 45.615 -7.603 4.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 46.781 -6.403 5.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 45.568 -6.145 4.085 1.00 0.00 H new ATOM 946 N LYS A 64 51.637 -8.210 0.030 1.00 0.00 N ATOM 947 CA LYS A 64 52.964 -8.781 0.253 1.00 0.00 C ATOM 948 C LYS A 64 53.809 -8.752 -1.015 1.00 0.00 C ATOM 949 O LYS A 64 55.034 -8.852 -0.956 1.00 0.00 O ATOM 950 CB LYS A 64 52.874 -10.218 0.752 1.00 0.00 C ATOM 951 CG LYS A 64 52.594 -10.348 2.238 1.00 0.00 C ATOM 952 CD LYS A 64 52.924 -11.752 2.718 1.00 0.00 C ATOM 953 CE LYS A 64 52.819 -11.886 4.227 1.00 0.00 C ATOM 954 NZ LYS A 64 53.413 -13.166 4.694 1.00 0.00 N ATOM 0 H LYS A 64 50.874 -8.887 0.023 1.00 0.00 H new ATOM 0 HA LYS A 64 53.442 -8.163 1.014 1.00 0.00 H new ATOM 0 HB2 LYS A 64 52.088 -10.733 0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 64 53.810 -10.728 0.525 1.00 0.00 H new ATOM 0 HG2 LYS A 64 53.186 -9.619 2.791 1.00 0.00 H new ATOM 0 HG3 LYS A 64 51.546 -10.125 2.438 1.00 0.00 H new ATOM 0 HD2 LYS A 64 52.248 -12.464 2.245 1.00 0.00 H new ATOM 0 HD3 LYS A 64 53.934 -12.013 2.402 1.00 0.00 H new ATOM 0 HE2 LYS A 64 53.328 -11.049 4.706 1.00 0.00 H new ATOM 0 HE3 LYS A 64 51.772 -11.836 4.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 53.328 -13.231 5.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 52.910 -13.963 4.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 54.417 -13.201 4.427 1.00 0.00 H new ATOM 968 N ARG A 65 53.158 -8.614 -2.160 1.00 0.00 N ATOM 969 CA ARG A 65 53.853 -8.656 -3.438 1.00 0.00 C ATOM 970 C ARG A 65 54.114 -7.249 -3.954 1.00 0.00 C ATOM 971 O ARG A 65 54.681 -7.069 -5.027 1.00 0.00 O ATOM 972 CB ARG A 65 53.029 -9.424 -4.470 1.00 0.00 C ATOM 973 CG ARG A 65 52.517 -10.766 -3.979 1.00 0.00 C ATOM 974 CD ARG A 65 51.729 -11.478 -5.063 1.00 0.00 C ATOM 975 NE ARG A 65 50.904 -12.557 -4.528 1.00 0.00 N ATOM 976 CZ ARG A 65 50.110 -13.327 -5.270 1.00 0.00 C ATOM 977 NH1 ARG A 65 50.109 -13.212 -6.595 1.00 0.00 N ATOM 978 NH2 ARG A 65 49.323 -14.223 -4.688 1.00 0.00 N ATOM 0 H ARG A 65 52.150 -8.472 -2.231 1.00 0.00 H new ATOM 0 HA ARG A 65 54.805 -9.164 -3.284 1.00 0.00 H new ATOM 0 HB2 ARG A 65 52.179 -8.811 -4.770 1.00 0.00 H new ATOM 0 HB3 ARG A 65 53.638 -9.583 -5.360 1.00 0.00 H new ATOM 0 HG2 ARG A 65 53.357 -11.387 -3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 65 51.886 -10.620 -3.102 1.00 0.00 H new ATOM 0 HD2 ARG A 65 51.093 -10.759 -5.579 1.00 0.00 H new ATOM 0 HD3 ARG A 65 52.418 -11.883 -5.804 1.00 0.00 H new ATOM 0 HE ARG A 65 50.938 -12.732 -3.524 1.00 0.00 H new ATOM 0 HH11 ARG A 65 50.719 -12.531 -7.048 1.00 0.00 H new ATOM 0 HH12 ARG A 65 49.499 -13.805 -7.158 1.00 0.00 H new ATOM 0 HH21 ARG A 65 49.326 -14.322 -3.673 1.00 0.00 H new ATOM 0 HH22 ARG A 65 48.715 -14.813 -5.256 1.00 0.00 H new ATOM 992 N VAL A 66 53.691 -6.255 -3.188 1.00 0.00 N ATOM 993 CA VAL A 66 53.847 -4.868 -3.593 1.00 0.00 C ATOM 994 C VAL A 66 55.298 -4.423 -3.444 1.00 0.00 C ATOM 995 O VAL A 66 55.960 -4.738 -2.452 1.00 0.00 O ATOM 996 CB VAL A 66 52.934 -3.928 -2.775 1.00 0.00 C ATOM 997 CG1 VAL A 66 53.126 -2.480 -3.200 1.00 0.00 C ATOM 998 CG2 VAL A 66 51.478 -4.331 -2.928 1.00 0.00 C ATOM 0 H VAL A 66 53.238 -6.384 -2.283 1.00 0.00 H new ATOM 0 HA VAL A 66 53.554 -4.805 -4.641 1.00 0.00 H new ATOM 0 HB VAL A 66 53.213 -4.018 -1.725 1.00 0.00 H new ATOM 0 HG11 VAL A 66 52.472 -1.838 -2.610 1.00 0.00 H new ATOM 0 HG12 VAL A 66 54.164 -2.188 -3.039 1.00 0.00 H new ATOM 0 HG13 VAL A 66 52.880 -2.375 -4.257 1.00 0.00 H new ATOM 0 HG21 VAL A 66 50.851 -3.657 -2.344 1.00 0.00 H new ATOM 0 HG22 VAL A 66 51.193 -4.274 -3.979 1.00 0.00 H new ATOM 0 HG23 VAL A 66 51.344 -5.352 -2.571 1.00 0.00 H new ATOM 1008 N GLU A 67 55.789 -3.714 -4.445 1.00 0.00 N ATOM 1009 CA GLU A 67 57.122 -3.146 -4.399 1.00 0.00 C ATOM 1010 C GLU A 67 57.067 -1.809 -3.676 1.00 0.00 C ATOM 1011 O GLU A 67 56.611 -0.810 -4.231 1.00 0.00 O ATOM 1012 CB GLU A 67 57.675 -2.989 -5.819 1.00 0.00 C ATOM 1013 CG GLU A 67 59.072 -2.396 -5.888 1.00 0.00 C ATOM 1014 CD GLU A 67 59.657 -2.465 -7.283 1.00 0.00 C ATOM 1015 OE1 GLU A 67 59.302 -1.622 -8.132 1.00 0.00 O ATOM 1016 OE2 GLU A 67 60.475 -3.373 -7.541 1.00 0.00 O ATOM 0 H GLU A 67 55.278 -3.518 -5.306 1.00 0.00 H new ATOM 0 HA GLU A 67 57.792 -3.811 -3.854 1.00 0.00 H new ATOM 0 HB2 GLU A 67 57.684 -3.966 -6.302 1.00 0.00 H new ATOM 0 HB3 GLU A 67 56.997 -2.357 -6.392 1.00 0.00 H new ATOM 0 HG2 GLU A 67 59.040 -1.357 -5.561 1.00 0.00 H new ATOM 0 HG3 GLU A 67 59.725 -2.928 -5.196 1.00 0.00 H new ATOM 1023 N PHE A 68 57.488 -1.809 -2.419 1.00 0.00 N ATOM 1024 CA PHE A 68 57.442 -0.609 -1.599 1.00 0.00 C ATOM 1025 C PHE A 68 58.778 0.113 -1.618 1.00 0.00 C ATOM 1026 O PHE A 68 59.791 -0.424 -1.168 1.00 0.00 O ATOM 1027 CB PHE A 68 57.071 -0.947 -0.153 1.00 0.00 C ATOM 1028 CG PHE A 68 55.643 -1.368 0.036 1.00 0.00 C ATOM 1029 CD1 PHE A 68 54.622 -0.432 0.006 1.00 0.00 C ATOM 1030 CD2 PHE A 68 55.324 -2.696 0.261 1.00 0.00 C ATOM 1031 CE1 PHE A 68 53.308 -0.815 0.189 1.00 0.00 C ATOM 1032 CE2 PHE A 68 54.011 -3.085 0.450 1.00 0.00 C ATOM 1033 CZ PHE A 68 53.002 -2.142 0.415 1.00 0.00 C ATOM 0 H PHE A 68 57.866 -2.629 -1.945 1.00 0.00 H new ATOM 0 HA PHE A 68 56.677 0.043 -2.020 1.00 0.00 H new ATOM 0 HB2 PHE A 68 57.723 -1.746 0.200 1.00 0.00 H new ATOM 0 HB3 PHE A 68 57.267 -0.076 0.473 1.00 0.00 H new ATOM 0 HD1 PHE A 68 54.856 0.609 -0.162 1.00 0.00 H new ATOM 0 HD2 PHE A 68 56.110 -3.437 0.289 1.00 0.00 H new ATOM 0 HE1 PHE A 68 52.520 -0.077 0.155 1.00 0.00 H new ATOM 0 HE2 PHE A 68 53.774 -4.124 0.625 1.00 0.00 H new ATOM 0 HZ PHE A 68 51.975 -2.443 0.564 1.00 0.00 H new ATOM 1043 N VAL A 69 58.781 1.320 -2.153 1.00 0.00 N ATOM 1044 CA VAL A 69 59.963 2.165 -2.113 1.00 0.00 C ATOM 1045 C VAL A 69 59.677 3.397 -1.270 1.00 0.00 C ATOM 1046 O VAL A 69 58.523 3.797 -1.126 1.00 0.00 O ATOM 1047 CB VAL A 69 60.431 2.590 -3.526 1.00 0.00 C ATOM 1048 CG1 VAL A 69 60.833 1.373 -4.347 1.00 0.00 C ATOM 1049 CG2 VAL A 69 59.347 3.389 -4.241 1.00 0.00 C ATOM 0 H VAL A 69 57.977 1.739 -2.621 1.00 0.00 H new ATOM 0 HA VAL A 69 60.770 1.583 -1.668 1.00 0.00 H new ATOM 0 HB VAL A 69 61.305 3.232 -3.415 1.00 0.00 H new ATOM 0 HG11 VAL A 69 61.159 1.693 -5.337 1.00 0.00 H new ATOM 0 HG12 VAL A 69 61.649 0.851 -3.848 1.00 0.00 H new ATOM 0 HG13 VAL A 69 59.979 0.702 -4.445 1.00 0.00 H new ATOM 0 HG21 VAL A 69 59.700 3.676 -5.232 1.00 0.00 H new ATOM 0 HG22 VAL A 69 58.449 2.778 -4.338 1.00 0.00 H new ATOM 0 HG23 VAL A 69 59.115 4.285 -3.665 1.00 0.00 H new ATOM 1059 N LEU A 70 60.715 3.987 -0.705 1.00 0.00 N ATOM 1060 CA LEU A 70 60.544 5.150 0.154 1.00 0.00 C ATOM 1061 C LEU A 70 60.088 6.359 -0.657 1.00 0.00 C ATOM 1062 O LEU A 70 60.449 6.509 -1.827 1.00 0.00 O ATOM 1063 CB LEU A 70 61.842 5.473 0.900 1.00 0.00 C ATOM 1064 CG LEU A 70 62.359 4.362 1.819 1.00 0.00 C ATOM 1065 CD1 LEU A 70 63.621 4.807 2.545 1.00 0.00 C ATOM 1066 CD2 LEU A 70 61.286 3.952 2.819 1.00 0.00 C ATOM 0 H LEU A 70 61.682 3.684 -0.823 1.00 0.00 H new ATOM 0 HA LEU A 70 59.774 4.913 0.888 1.00 0.00 H new ATOM 0 HB2 LEU A 70 62.615 5.706 0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 70 61.686 6.372 1.496 1.00 0.00 H new ATOM 0 HG LEU A 70 62.605 3.497 1.203 1.00 0.00 H new ATOM 0 HD11 LEU A 70 63.971 4.003 3.192 1.00 0.00 H new ATOM 0 HD12 LEU A 70 64.394 5.049 1.816 1.00 0.00 H new ATOM 0 HD13 LEU A 70 63.402 5.689 3.148 1.00 0.00 H new ATOM 0 HD21 LEU A 70 61.672 3.162 3.463 1.00 0.00 H new ATOM 0 HD22 LEU A 70 61.008 4.813 3.427 1.00 0.00 H new ATOM 0 HD23 LEU A 70 60.409 3.588 2.283 1.00 0.00 H new ATOM 1078 N ALA A 71 59.264 7.196 -0.033 1.00 0.00 N ATOM 1079 CA ALA A 71 58.739 8.397 -0.669 1.00 0.00 C ATOM 1080 C ALA A 71 59.862 9.312 -1.145 1.00 0.00 C ATOM 1081 O ALA A 71 60.087 9.380 -2.373 1.00 0.00 O ATOM 1082 CB ALA A 71 57.813 9.138 0.283 1.00 0.00 C ATOM 1083 OXT ALA A 71 60.518 9.950 -0.296 1.00 0.00 O ATOM 0 H ALA A 71 58.943 7.060 0.926 1.00 0.00 H new ATOM 0 HA ALA A 71 58.169 8.090 -1.546 1.00 0.00 H new ATOM 0 HB1 ALA A 71 57.429 10.033 -0.206 1.00 0.00 H new ATOM 0 HB2 ALA A 71 56.981 8.490 0.560 1.00 0.00 H new ATOM 0 HB3 ALA A 71 58.365 9.423 1.179 1.00 0.00 H new