USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 440 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 51 SER OG : rot 118:sc= -0.693 USER MOD Set 1.2: A 54 GLN : amide:sc=-0.00812 K(o=-0.7,f=-1.3) USER MOD Set 2.1: A 4 GLN : amide:sc= -0.997 K(o=-2,f=-0.91) USER MOD Set 2.2: A 10 HIS : no HD1:sc= -0.987 K(o=-2,f=-0.49) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -1.11 K(o=-1.1,f=-6.1!) USER MOD Single : A 5 HIS : no HD1:sc= -0.124 X(o=-0.12,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 110:sc= -1.8! USER MOD Single : A 27 THR OG1 : rot 48:sc= 0.287 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 81:sc= 0.185 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -120:sc=-0.00727 (180deg=-0.446) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 47 THR OG1 : rot 85:sc= 0.647 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc=-0.00317 K(o=-0.0032,f=-1.3) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -1.72 K(o=-1.7,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -19.834 -3.299 -7.498 1.00 4.65 N ATOM 2 CA PHE A 1 -18.689 -2.557 -6.890 1.00 4.11 C ATOM 3 C PHE A 1 -19.011 -1.060 -6.840 1.00 3.83 C ATOM 4 O PHE A 1 -19.430 -0.477 -7.823 1.00 3.99 O ATOM 5 CB PHE A 1 -17.502 -2.821 -7.823 1.00 4.01 C ATOM 6 CG PHE A 1 -16.266 -2.141 -7.283 1.00 3.74 C ATOM 7 CD1 PHE A 1 -15.974 -0.825 -7.659 1.00 3.61 C ATOM 8 CD2 PHE A 1 -15.416 -2.824 -6.405 1.00 4.02 C ATOM 9 CE1 PHE A 1 -14.831 -0.191 -7.158 1.00 3.71 C ATOM 10 CE2 PHE A 1 -14.273 -2.191 -5.904 1.00 4.07 C ATOM 11 CZ PHE A 1 -13.980 -0.874 -6.281 1.00 3.89 C ATOM 0 H1 PHE A 1 -19.612 -4.314 -7.530 1.00 4.65 H new ATOM 0 H2 PHE A 1 -20.688 -3.150 -6.924 1.00 4.65 H new ATOM 0 H3 PHE A 1 -20.000 -2.950 -8.464 1.00 4.65 H new ATOM 0 HA PHE A 1 -18.479 -2.877 -5.869 1.00 4.11 H new ATOM 0 HB2 PHE A 1 -17.329 -3.893 -7.912 1.00 4.01 H new ATOM 0 HB3 PHE A 1 -17.725 -2.450 -8.824 1.00 4.01 H new ATOM 0 HD1 PHE A 1 -16.631 -0.299 -8.336 1.00 3.61 H new ATOM 0 HD2 PHE A 1 -15.642 -3.839 -6.114 1.00 4.02 H new ATOM 0 HE1 PHE A 1 -14.606 0.825 -7.448 1.00 3.71 H new ATOM 0 HE2 PHE A 1 -13.617 -2.718 -5.227 1.00 4.07 H new ATOM 0 HZ PHE A 1 -13.097 -0.386 -5.895 1.00 3.89 H new ATOM 23 N VAL A 2 -18.822 -0.438 -5.704 1.00 3.54 N ATOM 24 CA VAL A 2 -19.119 1.007 -5.578 1.00 3.29 C ATOM 25 C VAL A 2 -17.936 1.751 -4.949 1.00 2.82 C ATOM 26 O VAL A 2 -17.087 1.164 -4.306 1.00 2.82 O ATOM 27 CB VAL A 2 -20.356 1.085 -4.682 1.00 3.58 C ATOM 28 CG1 VAL A 2 -21.523 0.360 -5.357 1.00 4.16 C ATOM 29 CG2 VAL A 2 -20.068 0.422 -3.329 1.00 3.64 C ATOM 0 H VAL A 2 -18.471 -0.880 -4.855 1.00 3.54 H new ATOM 0 HA VAL A 2 -19.293 1.474 -6.547 1.00 3.29 H new ATOM 0 HB VAL A 2 -20.612 2.132 -4.523 1.00 3.58 H new ATOM 0 HG11 VAL A 2 -22.404 0.416 -4.718 1.00 4.16 H new ATOM 0 HG12 VAL A 2 -21.739 0.832 -6.315 1.00 4.16 H new ATOM 0 HG13 VAL A 2 -21.258 -0.685 -5.519 1.00 4.16 H new ATOM 0 HG21 VAL A 2 -20.955 0.483 -2.698 1.00 3.64 H new ATOM 0 HG22 VAL A 2 -19.805 -0.624 -3.485 1.00 3.64 H new ATOM 0 HG23 VAL A 2 -19.240 0.936 -2.841 1.00 3.64 H new ATOM 39 N ASN A 3 -17.883 3.042 -5.141 1.00 2.55 N ATOM 40 CA ASN A 3 -16.769 3.856 -4.571 1.00 2.20 C ATOM 41 C ASN A 3 -17.248 5.300 -4.398 1.00 1.96 C ATOM 42 O ASN A 3 -17.090 6.131 -5.273 1.00 2.06 O ATOM 43 CB ASN A 3 -15.652 3.764 -5.612 1.00 2.31 C ATOM 44 CG ASN A 3 -14.407 4.492 -5.103 1.00 2.76 C ATOM 45 OD1 ASN A 3 -14.500 5.579 -4.569 1.00 3.19 O ATOM 46 ND2 ASN A 3 -13.237 3.930 -5.242 1.00 3.31 N ATOM 0 H ASN A 3 -18.571 3.573 -5.674 1.00 2.55 H new ATOM 0 HA ASN A 3 -16.431 3.509 -3.595 1.00 2.20 H new ATOM 0 HB2 ASN A 3 -15.416 2.719 -5.814 1.00 2.31 H new ATOM 0 HB3 ASN A 3 -15.982 4.204 -6.553 1.00 2.31 H new ATOM 0 HD21 ASN A 3 -12.400 4.404 -4.902 1.00 3.31 H new ATOM 0 HD22 ASN A 3 -13.160 3.017 -5.691 1.00 3.31 H new ATOM 53 N GLN A 4 -17.862 5.588 -3.279 1.00 1.80 N ATOM 54 CA GLN A 4 -18.397 6.961 -3.031 1.00 1.63 C ATOM 55 C GLN A 4 -17.311 7.893 -2.488 1.00 1.33 C ATOM 56 O GLN A 4 -16.237 7.468 -2.110 1.00 1.28 O ATOM 57 CB GLN A 4 -19.501 6.776 -1.990 1.00 1.77 C ATOM 58 CG GLN A 4 -20.581 5.839 -2.544 1.00 2.12 C ATOM 59 CD GLN A 4 -21.683 5.657 -1.498 1.00 2.39 C ATOM 60 OE1 GLN A 4 -21.999 6.574 -0.766 1.00 2.69 O ATOM 61 NE2 GLN A 4 -22.279 4.501 -1.389 1.00 2.99 N ATOM 0 H GLN A 4 -18.017 4.925 -2.520 1.00 1.80 H new ATOM 0 HA GLN A 4 -18.762 7.417 -3.951 1.00 1.63 H new ATOM 0 HB2 GLN A 4 -19.083 6.363 -1.072 1.00 1.77 H new ATOM 0 HB3 GLN A 4 -19.939 7.741 -1.735 1.00 1.77 H new ATOM 0 HG2 GLN A 4 -21.000 6.252 -3.462 1.00 2.12 H new ATOM 0 HG3 GLN A 4 -20.144 4.874 -2.799 1.00 2.12 H new ATOM 0 HE21 GLN A 4 -22.014 3.731 -2.003 1.00 2.99 H new ATOM 0 HE22 GLN A 4 -23.010 4.368 -0.690 1.00 2.99 H new ATOM 70 N HIS A 5 -17.601 9.167 -2.449 1.00 1.23 N ATOM 71 CA HIS A 5 -16.614 10.165 -1.934 1.00 1.02 C ATOM 72 C HIS A 5 -16.574 10.133 -0.401 1.00 0.99 C ATOM 73 O HIS A 5 -17.596 10.029 0.250 1.00 1.10 O ATOM 74 CB HIS A 5 -17.137 11.519 -2.419 1.00 1.09 C ATOM 75 CG HIS A 5 -17.016 11.601 -3.917 1.00 1.18 C ATOM 76 ND1 HIS A 5 -16.027 12.346 -4.539 1.00 1.08 N ATOM 77 CD2 HIS A 5 -17.752 11.036 -4.928 1.00 1.56 C ATOM 78 CE1 HIS A 5 -16.193 12.211 -5.868 1.00 1.19 C ATOM 79 NE2 HIS A 5 -17.231 11.422 -6.159 1.00 1.50 N ATOM 0 H HIS A 5 -18.489 9.564 -2.755 1.00 1.23 H new ATOM 0 HA HIS A 5 -15.602 9.961 -2.285 1.00 1.02 H new ATOM 0 HB2 HIS A 5 -18.178 11.646 -2.121 1.00 1.09 H new ATOM 0 HB3 HIS A 5 -16.571 12.326 -1.954 1.00 1.09 H new ATOM 0 HD2 HIS A 5 -18.606 10.390 -4.789 1.00 1.56 H new ATOM 0 HE1 HIS A 5 -15.564 12.683 -6.608 1.00 1.19 H new ATOM 0 HE2 HIS A 5 -17.569 11.159 -7.085 1.00 1.50 H new ATOM 87 N LEU A 6 -15.402 10.233 0.176 1.00 0.97 N ATOM 88 CA LEU A 6 -15.288 10.222 1.664 1.00 1.05 C ATOM 89 C LEU A 6 -15.605 11.613 2.220 1.00 1.12 C ATOM 90 O LEU A 6 -14.714 12.385 2.519 1.00 1.57 O ATOM 91 CB LEU A 6 -13.830 9.852 1.950 1.00 1.22 C ATOM 92 CG LEU A 6 -13.594 8.377 1.623 1.00 1.33 C ATOM 93 CD1 LEU A 6 -12.089 8.107 1.541 1.00 1.83 C ATOM 94 CD2 LEU A 6 -14.201 7.507 2.726 1.00 1.84 C ATOM 0 H LEU A 6 -14.517 10.322 -0.323 1.00 0.97 H new ATOM 0 HA LEU A 6 -15.983 9.522 2.128 1.00 1.05 H new ATOM 0 HB2 LEU A 6 -13.164 10.477 1.355 1.00 1.22 H new ATOM 0 HB3 LEU A 6 -13.596 10.043 2.997 1.00 1.22 H new ATOM 0 HG LEU A 6 -14.062 8.139 0.668 1.00 1.33 H new ATOM 0 HD11 LEU A 6 -11.920 7.056 1.308 1.00 1.83 H new ATOM 0 HD12 LEU A 6 -11.650 8.727 0.759 1.00 1.83 H new ATOM 0 HD13 LEU A 6 -11.624 8.346 2.497 1.00 1.83 H new ATOM 0 HD21 LEU A 6 -14.033 6.455 2.494 1.00 1.84 H new ATOM 0 HD22 LEU A 6 -13.731 7.748 3.679 1.00 1.84 H new ATOM 0 HD23 LEU A 6 -15.272 7.698 2.792 1.00 1.84 H new ATOM 106 N CYS A 7 -16.865 11.944 2.347 1.00 1.04 N ATOM 107 CA CYS A 7 -17.239 13.291 2.874 1.00 1.19 C ATOM 108 C CYS A 7 -18.584 13.237 3.604 1.00 1.16 C ATOM 109 O CYS A 7 -19.299 12.256 3.539 1.00 1.02 O ATOM 110 CB CYS A 7 -17.340 14.180 1.633 1.00 1.38 C ATOM 111 SG CYS A 7 -16.834 15.866 2.052 1.00 1.25 S ATOM 0 H CYS A 7 -17.651 11.339 2.108 1.00 1.04 H new ATOM 0 HA CYS A 7 -16.511 13.664 3.595 1.00 1.19 H new ATOM 0 HB2 CYS A 7 -16.706 13.786 0.838 1.00 1.38 H new ATOM 0 HB3 CYS A 7 -18.362 14.180 1.255 1.00 1.38 H new ATOM 116 N GLY A 8 -18.955 14.315 4.252 1.00 1.38 N ATOM 117 CA GLY A 8 -20.282 14.378 4.942 1.00 1.50 C ATOM 118 C GLY A 8 -20.413 13.207 5.928 1.00 1.35 C ATOM 119 O GLY A 8 -19.503 12.923 6.685 1.00 1.29 O ATOM 0 H GLY A 8 -18.391 15.161 4.333 1.00 1.38 H new ATOM 0 HA2 GLY A 8 -20.381 15.325 5.473 1.00 1.50 H new ATOM 0 HA3 GLY A 8 -21.086 14.338 4.207 1.00 1.50 H new ATOM 123 N SER A 9 -21.535 12.536 5.929 1.00 1.36 N ATOM 124 CA SER A 9 -21.731 11.386 6.871 1.00 1.26 C ATOM 125 C SER A 9 -20.860 10.194 6.459 1.00 1.03 C ATOM 126 O SER A 9 -20.404 9.430 7.289 1.00 0.94 O ATOM 127 CB SER A 9 -23.213 11.026 6.760 1.00 1.43 C ATOM 128 OG SER A 9 -23.490 9.910 7.596 1.00 2.26 O ATOM 0 H SER A 9 -22.328 12.733 5.318 1.00 1.36 H new ATOM 0 HA SER A 9 -21.447 11.645 7.891 1.00 1.26 H new ATOM 0 HB2 SER A 9 -23.828 11.876 7.054 1.00 1.43 H new ATOM 0 HB3 SER A 9 -23.466 10.792 5.726 1.00 1.43 H new ATOM 0 HG SER A 9 -24.440 9.678 7.528 1.00 2.26 H new ATOM 134 N HIS A 10 -20.639 10.030 5.183 1.00 0.97 N ATOM 135 CA HIS A 10 -19.811 8.884 4.691 1.00 0.82 C ATOM 136 C HIS A 10 -18.380 8.957 5.236 1.00 0.71 C ATOM 137 O HIS A 10 -17.788 7.946 5.567 1.00 0.62 O ATOM 138 CB HIS A 10 -19.812 9.007 3.165 1.00 0.92 C ATOM 139 CG HIS A 10 -21.175 8.656 2.630 1.00 1.35 C ATOM 140 ND1 HIS A 10 -21.501 7.371 2.222 1.00 2.09 N ATOM 141 CD2 HIS A 10 -22.304 9.411 2.424 1.00 2.08 C ATOM 142 CE1 HIS A 10 -22.776 7.392 1.795 1.00 2.63 C ATOM 143 NE2 HIS A 10 -23.313 8.611 1.896 1.00 2.61 N ATOM 0 H HIS A 10 -20.998 10.644 4.452 1.00 0.97 H new ATOM 0 HA HIS A 10 -20.217 7.929 5.025 1.00 0.82 H new ATOM 0 HB2 HIS A 10 -19.546 10.023 2.872 1.00 0.92 H new ATOM 0 HB3 HIS A 10 -19.060 8.344 2.736 1.00 0.92 H new ATOM 0 HD2 HIS A 10 -22.395 10.465 2.639 1.00 2.08 H new ATOM 0 HE1 HIS A 10 -23.302 6.528 1.416 1.00 2.63 H new ATOM 0 HE2 HIS A 10 -24.259 8.894 1.641 1.00 2.61 H new ATOM 151 N LEU A 11 -17.810 10.135 5.313 1.00 0.85 N ATOM 152 CA LEU A 11 -16.401 10.251 5.816 1.00 0.96 C ATOM 153 C LEU A 11 -16.285 9.710 7.247 1.00 0.88 C ATOM 154 O LEU A 11 -15.413 8.915 7.540 1.00 0.84 O ATOM 155 CB LEU A 11 -16.067 11.749 5.780 1.00 1.26 C ATOM 156 CG LEU A 11 -14.634 11.977 6.286 1.00 1.47 C ATOM 157 CD1 LEU A 11 -13.626 11.421 5.277 1.00 2.07 C ATOM 158 CD2 LEU A 11 -14.388 13.476 6.472 1.00 2.00 C ATOM 0 H LEU A 11 -18.253 11.016 5.052 1.00 0.85 H new ATOM 0 HA LEU A 11 -15.712 9.669 5.204 1.00 0.96 H new ATOM 0 HB2 LEU A 11 -16.168 12.129 4.763 1.00 1.26 H new ATOM 0 HB3 LEU A 11 -16.773 12.303 6.399 1.00 1.26 H new ATOM 0 HG LEU A 11 -14.509 11.463 7.239 1.00 1.47 H new ATOM 0 HD11 LEU A 11 -12.614 11.587 5.645 1.00 2.07 H new ATOM 0 HD12 LEU A 11 -13.794 10.352 5.147 1.00 2.07 H new ATOM 0 HD13 LEU A 11 -13.752 11.927 4.320 1.00 2.07 H new ATOM 0 HD21 LEU A 11 -13.371 13.636 6.831 1.00 2.00 H new ATOM 0 HD22 LEU A 11 -14.521 13.988 5.519 1.00 2.00 H new ATOM 0 HD23 LEU A 11 -15.096 13.873 7.199 1.00 2.00 H new ATOM 170 N VAL A 12 -17.143 10.133 8.138 1.00 0.95 N ATOM 171 CA VAL A 12 -17.058 9.634 9.546 1.00 0.99 C ATOM 172 C VAL A 12 -17.286 8.118 9.577 1.00 0.79 C ATOM 173 O VAL A 12 -16.557 7.381 10.213 1.00 0.75 O ATOM 174 CB VAL A 12 -18.175 10.366 10.305 1.00 1.19 C ATOM 175 CG1 VAL A 12 -18.246 9.863 11.752 1.00 1.33 C ATOM 176 CG2 VAL A 12 -17.893 11.870 10.306 1.00 1.43 C ATOM 0 H VAL A 12 -17.895 10.798 7.955 1.00 0.95 H new ATOM 0 HA VAL A 12 -16.082 9.821 9.993 1.00 0.99 H new ATOM 0 HB VAL A 12 -19.126 10.170 9.810 1.00 1.19 H new ATOM 0 HG11 VAL A 12 -19.041 10.388 12.281 1.00 1.33 H new ATOM 0 HG12 VAL A 12 -18.453 8.793 11.755 1.00 1.33 H new ATOM 0 HG13 VAL A 12 -17.294 10.050 12.249 1.00 1.33 H new ATOM 0 HG21 VAL A 12 -18.686 12.389 10.845 1.00 1.43 H new ATOM 0 HG22 VAL A 12 -16.938 12.061 10.795 1.00 1.43 H new ATOM 0 HG23 VAL A 12 -17.854 12.234 9.279 1.00 1.43 H new ATOM 186 N GLU A 13 -18.313 7.664 8.914 1.00 0.74 N ATOM 187 CA GLU A 13 -18.636 6.203 8.911 1.00 0.69 C ATOM 188 C GLU A 13 -17.493 5.353 8.336 1.00 0.52 C ATOM 189 O GLU A 13 -17.076 4.381 8.937 1.00 0.55 O ATOM 190 CB GLU A 13 -19.882 6.078 8.033 1.00 0.81 C ATOM 191 CG GLU A 13 -20.440 4.655 8.131 1.00 1.18 C ATOM 192 CD GLU A 13 -21.702 4.515 7.267 1.00 1.56 C ATOM 193 OE1 GLU A 13 -22.204 5.526 6.796 1.00 2.03 O ATOM 194 OE2 GLU A 13 -22.152 3.394 7.096 1.00 2.23 O ATOM 0 H GLU A 13 -18.950 8.245 8.368 1.00 0.74 H new ATOM 0 HA GLU A 13 -18.792 5.837 9.926 1.00 0.69 H new ATOM 0 HB2 GLU A 13 -20.636 6.798 8.351 1.00 0.81 H new ATOM 0 HB3 GLU A 13 -19.634 6.312 6.998 1.00 0.81 H new ATOM 0 HG2 GLU A 13 -19.686 3.939 7.804 1.00 1.18 H new ATOM 0 HG3 GLU A 13 -20.674 4.420 9.169 1.00 1.18 H new ATOM 201 N ALA A 14 -17.003 5.694 7.171 1.00 0.47 N ATOM 202 CA ALA A 14 -15.908 4.885 6.545 1.00 0.50 C ATOM 203 C ALA A 14 -14.633 4.912 7.392 1.00 0.53 C ATOM 204 O ALA A 14 -14.032 3.885 7.647 1.00 0.60 O ATOM 205 CB ALA A 14 -15.652 5.521 5.179 1.00 0.64 C ATOM 0 H ALA A 14 -17.313 6.498 6.624 1.00 0.47 H new ATOM 0 HA ALA A 14 -16.198 3.838 6.462 1.00 0.50 H new ATOM 0 HB1 ALA A 14 -14.859 4.976 4.667 1.00 0.64 H new ATOM 0 HB2 ALA A 14 -16.564 5.482 4.583 1.00 0.64 H new ATOM 0 HB3 ALA A 14 -15.350 6.560 5.312 1.00 0.64 H new ATOM 211 N LEU A 15 -14.206 6.076 7.812 1.00 0.60 N ATOM 212 CA LEU A 15 -12.954 6.166 8.624 1.00 0.75 C ATOM 213 C LEU A 15 -13.075 5.361 9.921 1.00 0.69 C ATOM 214 O LEU A 15 -12.190 4.599 10.263 1.00 0.76 O ATOM 215 CB LEU A 15 -12.788 7.658 8.928 1.00 0.93 C ATOM 216 CG LEU A 15 -12.005 8.367 7.807 1.00 1.08 C ATOM 217 CD1 LEU A 15 -10.538 7.935 7.849 1.00 1.31 C ATOM 218 CD2 LEU A 15 -12.591 8.037 6.425 1.00 1.28 C ATOM 0 H LEU A 15 -14.669 6.966 7.628 1.00 0.60 H new ATOM 0 HA LEU A 15 -12.097 5.754 8.091 1.00 0.75 H new ATOM 0 HB2 LEU A 15 -13.768 8.121 9.040 1.00 0.93 H new ATOM 0 HB3 LEU A 15 -12.266 7.783 9.876 1.00 0.93 H new ATOM 0 HG LEU A 15 -12.083 9.442 7.969 1.00 1.08 H new ATOM 0 HD11 LEU A 15 -9.987 8.439 7.054 1.00 1.31 H new ATOM 0 HD12 LEU A 15 -10.108 8.202 8.814 1.00 1.31 H new ATOM 0 HD13 LEU A 15 -10.472 6.856 7.708 1.00 1.31 H new ATOM 0 HD21 LEU A 15 -12.017 8.552 5.654 1.00 1.28 H new ATOM 0 HD22 LEU A 15 -12.542 6.961 6.256 1.00 1.28 H new ATOM 0 HD23 LEU A 15 -13.630 8.364 6.383 1.00 1.28 H new ATOM 230 N TYR A 16 -14.153 5.524 10.649 1.00 0.65 N ATOM 231 CA TYR A 16 -14.310 4.764 11.929 1.00 0.75 C ATOM 232 C TYR A 16 -14.285 3.255 11.663 1.00 0.75 C ATOM 233 O TYR A 16 -13.599 2.514 12.339 1.00 0.87 O ATOM 234 CB TYR A 16 -15.664 5.195 12.506 1.00 0.86 C ATOM 235 CG TYR A 16 -15.906 4.469 13.812 1.00 1.08 C ATOM 236 CD1 TYR A 16 -15.471 5.029 15.020 1.00 1.70 C ATOM 237 CD2 TYR A 16 -16.555 3.229 13.810 1.00 1.83 C ATOM 238 CE1 TYR A 16 -15.684 4.347 16.224 1.00 2.32 C ATOM 239 CE2 TYR A 16 -16.771 2.549 15.014 1.00 2.37 C ATOM 240 CZ TYR A 16 -16.334 3.107 16.220 1.00 2.43 C ATOM 241 OH TYR A 16 -16.540 2.431 17.405 1.00 3.19 O ATOM 0 H TYR A 16 -14.926 6.146 10.415 1.00 0.65 H new ATOM 0 HA TYR A 16 -13.498 4.973 12.625 1.00 0.75 H new ATOM 0 HB2 TYR A 16 -15.676 6.273 12.668 1.00 0.86 H new ATOM 0 HB3 TYR A 16 -16.462 4.970 11.798 1.00 0.86 H new ATOM 0 HD1 TYR A 16 -14.971 5.987 15.023 1.00 1.70 H new ATOM 0 HD2 TYR A 16 -16.889 2.797 12.879 1.00 1.83 H new ATOM 0 HE1 TYR A 16 -15.347 4.777 17.156 1.00 2.32 H new ATOM 0 HE2 TYR A 16 -17.275 1.594 15.012 1.00 2.37 H new ATOM 0 HH TYR A 16 -17.006 1.588 17.224 1.00 3.19 H new ATOM 251 N LEU A 17 -15.035 2.797 10.697 1.00 0.72 N ATOM 252 CA LEU A 17 -15.061 1.335 10.400 1.00 0.88 C ATOM 253 C LEU A 17 -13.666 0.832 10.006 1.00 0.93 C ATOM 254 O LEU A 17 -13.241 -0.226 10.428 1.00 1.11 O ATOM 255 CB LEU A 17 -16.039 1.181 9.244 1.00 0.92 C ATOM 256 CG LEU A 17 -17.458 1.475 9.738 1.00 1.02 C ATOM 257 CD1 LEU A 17 -18.421 1.460 8.551 1.00 1.29 C ATOM 258 CD2 LEU A 17 -17.881 0.409 10.755 1.00 1.38 C ATOM 0 H LEU A 17 -15.631 3.371 10.101 1.00 0.72 H new ATOM 0 HA LEU A 17 -15.363 0.750 11.269 1.00 0.88 H new ATOM 0 HB2 LEU A 17 -15.775 1.863 8.436 1.00 0.92 H new ATOM 0 HB3 LEU A 17 -15.985 0.170 8.839 1.00 0.92 H new ATOM 0 HG LEU A 17 -17.481 2.455 10.214 1.00 1.02 H new ATOM 0 HD11 LEU A 17 -19.432 1.669 8.900 1.00 1.29 H new ATOM 0 HD12 LEU A 17 -18.122 2.221 7.830 1.00 1.29 H new ATOM 0 HD13 LEU A 17 -18.397 0.480 8.075 1.00 1.29 H new ATOM 0 HD21 LEU A 17 -18.891 0.621 11.105 1.00 1.38 H new ATOM 0 HD22 LEU A 17 -17.859 -0.573 10.283 1.00 1.38 H new ATOM 0 HD23 LEU A 17 -17.194 0.421 11.601 1.00 1.38 H new ATOM 270 N VAL A 18 -12.954 1.581 9.199 1.00 0.85 N ATOM 271 CA VAL A 18 -11.583 1.146 8.774 1.00 1.03 C ATOM 272 C VAL A 18 -10.604 1.225 9.955 1.00 1.05 C ATOM 273 O VAL A 18 -9.879 0.288 10.234 1.00 1.22 O ATOM 274 CB VAL A 18 -11.186 2.118 7.658 1.00 1.07 C ATOM 275 CG1 VAL A 18 -9.718 1.913 7.255 1.00 1.30 C ATOM 276 CG2 VAL A 18 -12.079 1.881 6.440 1.00 1.09 C ATOM 0 H VAL A 18 -13.262 2.475 8.816 1.00 0.85 H new ATOM 0 HA VAL A 18 -11.564 0.112 8.431 1.00 1.03 H new ATOM 0 HB VAL A 18 -11.310 3.137 8.023 1.00 1.07 H new ATOM 0 HG11 VAL A 18 -9.457 2.613 6.461 1.00 1.30 H new ATOM 0 HG12 VAL A 18 -9.076 2.088 8.118 1.00 1.30 H new ATOM 0 HG13 VAL A 18 -9.578 0.892 6.899 1.00 1.30 H new ATOM 0 HG21 VAL A 18 -11.799 2.571 5.644 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -11.955 0.856 6.092 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -13.121 2.047 6.715 1.00 1.09 H new ATOM 286 N CYS A 19 -10.578 2.339 10.636 1.00 0.93 N ATOM 287 CA CYS A 19 -9.645 2.495 11.794 1.00 0.99 C ATOM 288 C CYS A 19 -10.100 1.607 12.955 1.00 1.04 C ATOM 289 O CYS A 19 -9.294 1.042 13.670 1.00 1.27 O ATOM 290 CB CYS A 19 -9.715 3.971 12.169 1.00 0.93 C ATOM 291 SG CYS A 19 -8.832 4.954 10.928 1.00 1.05 S ATOM 0 H CYS A 19 -11.164 3.151 10.441 1.00 0.93 H new ATOM 0 HA CYS A 19 -8.625 2.196 11.552 1.00 0.99 H new ATOM 0 HB2 CYS A 19 -10.755 4.292 12.230 1.00 0.93 H new ATOM 0 HB3 CYS A 19 -9.274 4.128 13.153 1.00 0.93 H new ATOM 296 N GLY A 20 -11.388 1.468 13.129 1.00 1.09 N ATOM 297 CA GLY A 20 -11.920 0.602 14.216 1.00 1.26 C ATOM 298 C GLY A 20 -12.105 1.393 15.516 1.00 1.30 C ATOM 299 O GLY A 20 -12.856 0.985 16.383 1.00 1.50 O ATOM 0 H GLY A 20 -12.099 1.923 12.557 1.00 1.09 H new ATOM 0 HA2 GLY A 20 -12.874 0.174 13.909 1.00 1.26 H new ATOM 0 HA3 GLY A 20 -11.238 -0.230 14.388 1.00 1.26 H new ATOM 303 N GLU A 21 -11.434 2.509 15.671 1.00 1.60 N ATOM 304 CA GLU A 21 -11.585 3.296 16.927 1.00 1.74 C ATOM 305 C GLU A 21 -11.015 4.707 16.762 1.00 1.67 C ATOM 306 O GLU A 21 -10.315 5.000 15.812 1.00 1.99 O ATOM 307 CB GLU A 21 -10.797 2.510 17.976 1.00 2.08 C ATOM 308 CG GLU A 21 -10.977 3.156 19.356 1.00 2.54 C ATOM 309 CD GLU A 21 -10.307 2.295 20.438 1.00 3.22 C ATOM 310 OE1 GLU A 21 -9.836 1.213 20.118 1.00 3.90 O ATOM 311 OE2 GLU A 21 -10.278 2.736 21.575 1.00 3.49 O ATOM 0 H GLU A 21 -10.792 2.904 14.984 1.00 1.60 H new ATOM 0 HA GLU A 21 -12.631 3.423 17.207 1.00 1.74 H new ATOM 0 HB2 GLU A 21 -11.140 1.476 18.001 1.00 2.08 H new ATOM 0 HB3 GLU A 21 -9.740 2.489 17.710 1.00 2.08 H new ATOM 0 HG2 GLU A 21 -10.543 4.156 19.357 1.00 2.54 H new ATOM 0 HG3 GLU A 21 -12.038 3.269 19.577 1.00 2.54 H new ATOM 318 N ARG A 22 -11.318 5.578 17.689 1.00 1.74 N ATOM 319 CA ARG A 22 -10.810 6.973 17.617 1.00 1.98 C ATOM 320 C ARG A 22 -9.488 7.110 18.384 1.00 2.07 C ATOM 321 O ARG A 22 -9.084 8.201 18.742 1.00 2.34 O ATOM 322 CB ARG A 22 -11.899 7.819 18.276 1.00 2.24 C ATOM 323 CG ARG A 22 -13.147 7.822 17.390 1.00 2.68 C ATOM 324 CD ARG A 22 -14.232 8.699 18.024 1.00 3.12 C ATOM 325 NE ARG A 22 -13.621 10.055 18.133 1.00 3.76 N ATOM 326 CZ ARG A 22 -13.639 10.866 17.112 1.00 4.38 C ATOM 327 NH1 ARG A 22 -14.761 11.114 16.496 1.00 5.04 N ATOM 328 NH2 ARG A 22 -12.534 11.432 16.708 1.00 4.68 N ATOM 0 H ARG A 22 -11.902 5.376 18.500 1.00 1.74 H new ATOM 0 HA ARG A 22 -10.608 7.283 16.592 1.00 1.98 H new ATOM 0 HB2 ARG A 22 -12.140 7.419 19.261 1.00 2.24 H new ATOM 0 HB3 ARG A 22 -11.543 8.838 18.425 1.00 2.24 H new ATOM 0 HG2 ARG A 22 -12.898 8.196 16.397 1.00 2.68 H new ATOM 0 HG3 ARG A 22 -13.517 6.804 17.264 1.00 2.68 H new ATOM 0 HD2 ARG A 22 -15.131 8.720 17.408 1.00 3.12 H new ATOM 0 HD3 ARG A 22 -14.524 8.319 19.003 1.00 3.12 H new ATOM 0 HE ARG A 22 -13.188 10.349 19.008 1.00 3.76 H new ATOM 0 HH11 ARG A 22 -15.625 10.674 16.813 1.00 5.04 H new ATOM 0 HH12 ARG A 22 -14.775 11.748 15.697 1.00 5.04 H new ATOM 0 HH21 ARG A 22 -11.656 11.240 17.191 1.00 4.68 H new ATOM 0 HH22 ARG A 22 -12.548 12.066 15.909 1.00 4.68 H new ATOM 342 N GLY A 23 -8.816 6.014 18.645 1.00 2.11 N ATOM 343 CA GLY A 23 -7.530 6.076 19.393 1.00 2.42 C ATOM 344 C GLY A 23 -6.470 6.800 18.559 1.00 2.30 C ATOM 345 O GLY A 23 -5.523 7.342 19.099 1.00 2.34 O ATOM 0 H GLY A 23 -9.108 5.077 18.369 1.00 2.11 H new ATOM 0 HA2 GLY A 23 -7.676 6.596 20.340 1.00 2.42 H new ATOM 0 HA3 GLY A 23 -7.190 5.068 19.631 1.00 2.42 H new ATOM 349 N PHE A 24 -6.611 6.815 17.251 1.00 2.29 N ATOM 350 CA PHE A 24 -5.589 7.506 16.408 1.00 2.27 C ATOM 351 C PHE A 24 -5.735 9.026 16.570 1.00 2.05 C ATOM 352 O PHE A 24 -6.813 9.576 16.445 1.00 2.01 O ATOM 353 CB PHE A 24 -5.848 7.042 14.960 1.00 2.47 C ATOM 354 CG PHE A 24 -7.123 7.644 14.404 1.00 2.21 C ATOM 355 CD1 PHE A 24 -8.346 6.982 14.557 1.00 2.15 C ATOM 356 CD2 PHE A 24 -7.069 8.866 13.729 1.00 2.54 C ATOM 357 CE1 PHE A 24 -9.516 7.546 14.033 1.00 2.24 C ATOM 358 CE2 PHE A 24 -8.237 9.431 13.203 1.00 2.65 C ATOM 359 CZ PHE A 24 -9.461 8.771 13.356 1.00 2.41 C ATOM 0 H PHE A 24 -7.381 6.383 16.740 1.00 2.29 H new ATOM 0 HA PHE A 24 -4.567 7.262 16.698 1.00 2.27 H new ATOM 0 HB2 PHE A 24 -5.005 7.326 14.330 1.00 2.47 H new ATOM 0 HB3 PHE A 24 -5.915 5.954 14.932 1.00 2.47 H new ATOM 0 HD1 PHE A 24 -8.388 6.037 15.079 1.00 2.15 H new ATOM 0 HD2 PHE A 24 -6.124 9.376 13.613 1.00 2.54 H new ATOM 0 HE1 PHE A 24 -10.461 7.036 14.151 1.00 2.24 H new ATOM 0 HE2 PHE A 24 -8.193 10.375 12.680 1.00 2.65 H new ATOM 0 HZ PHE A 24 -10.363 9.206 12.952 1.00 2.41 H new ATOM 369 N PHE A 25 -4.657 9.690 16.882 1.00 2.09 N ATOM 370 CA PHE A 25 -4.701 11.166 17.100 1.00 2.06 C ATOM 371 C PHE A 25 -4.923 11.950 15.801 1.00 1.84 C ATOM 372 O PHE A 25 -5.612 12.952 15.795 1.00 1.94 O ATOM 373 CB PHE A 25 -3.333 11.519 17.690 1.00 2.36 C ATOM 374 CG PHE A 25 -3.393 11.452 19.197 1.00 2.71 C ATOM 375 CD1 PHE A 25 -3.612 10.227 19.838 1.00 3.27 C ATOM 376 CD2 PHE A 25 -3.226 12.618 19.953 1.00 3.31 C ATOM 377 CE1 PHE A 25 -3.665 10.169 21.236 1.00 4.14 C ATOM 378 CE2 PHE A 25 -3.279 12.561 21.350 1.00 4.18 C ATOM 379 CZ PHE A 25 -3.498 11.336 21.992 1.00 4.50 C ATOM 0 H PHE A 25 -3.735 9.269 16.997 1.00 2.09 H new ATOM 0 HA PHE A 25 -5.534 11.431 17.751 1.00 2.06 H new ATOM 0 HB2 PHE A 25 -2.577 10.829 17.316 1.00 2.36 H new ATOM 0 HB3 PHE A 25 -3.037 12.519 17.373 1.00 2.36 H new ATOM 0 HD1 PHE A 25 -3.740 9.327 19.255 1.00 3.27 H new ATOM 0 HD2 PHE A 25 -3.056 13.563 19.458 1.00 3.31 H new ATOM 0 HE1 PHE A 25 -3.835 9.224 21.731 1.00 4.14 H new ATOM 0 HE2 PHE A 25 -3.151 13.461 21.933 1.00 4.18 H new ATOM 0 HZ PHE A 25 -3.538 11.291 23.070 1.00 4.50 H new ATOM 389 N TYR A 26 -4.309 11.543 14.712 1.00 1.73 N ATOM 390 CA TYR A 26 -4.445 12.314 13.425 1.00 1.67 C ATOM 391 C TYR A 26 -4.021 13.764 13.684 1.00 1.87 C ATOM 392 O TYR A 26 -4.723 14.696 13.354 1.00 2.01 O ATOM 393 CB TYR A 26 -5.926 12.251 13.017 1.00 1.64 C ATOM 394 CG TYR A 26 -6.065 12.682 11.570 1.00 1.64 C ATOM 395 CD1 TYR A 26 -5.907 11.739 10.545 1.00 2.15 C ATOM 396 CD2 TYR A 26 -6.345 14.018 11.250 1.00 1.89 C ATOM 397 CE1 TYR A 26 -6.025 12.130 9.206 1.00 2.38 C ATOM 398 CE2 TYR A 26 -6.465 14.410 9.909 1.00 2.02 C ATOM 399 CZ TYR A 26 -6.304 13.468 8.885 1.00 2.05 C ATOM 400 OH TYR A 26 -6.422 13.866 7.561 1.00 2.39 O ATOM 0 H TYR A 26 -3.720 10.712 14.656 1.00 1.73 H new ATOM 0 HA TYR A 26 -3.821 11.902 12.632 1.00 1.67 H new ATOM 0 HB2 TYR A 26 -6.308 11.238 13.145 1.00 1.64 H new ATOM 0 HB3 TYR A 26 -6.520 12.900 13.661 1.00 1.64 H new ATOM 0 HD1 TYR A 26 -5.694 10.709 10.789 1.00 2.15 H new ATOM 0 HD2 TYR A 26 -6.468 14.746 12.038 1.00 1.89 H new ATOM 0 HE1 TYR A 26 -5.901 11.401 8.419 1.00 2.38 H new ATOM 0 HE2 TYR A 26 -6.682 15.440 9.665 1.00 2.02 H new ATOM 0 HH TYR A 26 -7.358 14.083 7.367 1.00 2.39 H new ATOM 410 N THR A 27 -2.886 13.946 14.310 1.00 2.11 N ATOM 411 CA THR A 27 -2.415 15.322 14.637 1.00 2.44 C ATOM 412 C THR A 27 -1.813 15.996 13.397 1.00 2.63 C ATOM 413 O THR A 27 -0.769 15.589 12.927 1.00 2.92 O ATOM 414 CB THR A 27 -1.341 15.127 15.711 1.00 2.86 C ATOM 415 OG1 THR A 27 -0.509 14.032 15.350 1.00 3.33 O ATOM 416 CG2 THR A 27 -2.011 14.840 17.055 1.00 3.59 C ATOM 0 H THR A 27 -2.264 13.195 14.609 1.00 2.11 H new ATOM 0 HA THR A 27 -3.229 15.962 14.978 1.00 2.44 H new ATOM 0 HB THR A 27 -0.738 16.031 15.794 1.00 2.86 H new ATOM 0 HG1 THR A 27 -0.237 14.123 14.413 1.00 3.33 H new ATOM 0 HG21 THR A 27 -1.247 14.701 17.820 1.00 3.59 H new ATOM 0 HG22 THR A 27 -2.651 15.679 17.329 1.00 3.59 H new ATOM 0 HG23 THR A 27 -2.613 13.935 16.975 1.00 3.59 H new ATOM 424 N PRO A 28 -2.482 17.014 12.896 1.00 2.83 N ATOM 425 CA PRO A 28 -1.990 17.729 11.711 1.00 3.27 C ATOM 426 C PRO A 28 -1.155 18.941 12.137 1.00 3.39 C ATOM 427 O PRO A 28 -0.883 19.138 13.307 1.00 3.34 O ATOM 428 CB PRO A 28 -3.283 18.160 11.021 1.00 3.69 C ATOM 429 CG PRO A 28 -4.332 18.209 12.101 1.00 3.60 C ATOM 430 CD PRO A 28 -3.745 17.602 13.354 1.00 3.06 C ATOM 0 HA PRO A 28 -1.343 17.133 11.067 1.00 3.27 H new ATOM 0 HB2 PRO A 28 -3.166 19.134 10.546 1.00 3.69 H new ATOM 0 HB3 PRO A 28 -3.561 17.455 10.238 1.00 3.69 H new ATOM 0 HG2 PRO A 28 -4.641 19.238 12.285 1.00 3.60 H new ATOM 0 HG3 PRO A 28 -5.222 17.660 11.793 1.00 3.60 H new ATOM 0 HD2 PRO A 28 -3.580 18.355 14.125 1.00 3.06 H new ATOM 0 HD3 PRO A 28 -4.406 16.848 13.781 1.00 3.06 H new ATOM 438 N LYS A 29 -0.751 19.752 11.195 1.00 3.87 N ATOM 439 CA LYS A 29 0.067 20.954 11.529 1.00 4.17 C ATOM 440 C LYS A 29 -0.756 21.899 12.411 1.00 3.92 C ATOM 441 O LYS A 29 -0.244 22.535 13.312 1.00 4.24 O ATOM 442 CB LYS A 29 0.387 21.606 10.180 1.00 4.89 C ATOM 443 CG LYS A 29 1.530 22.608 10.349 1.00 5.31 C ATOM 444 CD LYS A 29 1.938 23.152 8.977 1.00 6.11 C ATOM 445 CE LYS A 29 2.834 22.132 8.260 1.00 6.67 C ATOM 446 NZ LYS A 29 3.292 22.802 7.001 1.00 7.38 N ATOM 0 H LYS A 29 -0.954 19.632 10.203 1.00 3.87 H new ATOM 0 HA LYS A 29 0.976 20.709 12.078 1.00 4.17 H new ATOM 0 HB2 LYS A 29 0.664 20.843 9.453 1.00 4.89 H new ATOM 0 HB3 LYS A 29 -0.497 22.111 9.790 1.00 4.89 H new ATOM 0 HG2 LYS A 29 1.218 23.426 10.998 1.00 5.31 H new ATOM 0 HG3 LYS A 29 2.382 22.127 10.829 1.00 5.31 H new ATOM 0 HD2 LYS A 29 1.051 23.355 8.377 1.00 6.11 H new ATOM 0 HD3 LYS A 29 2.468 24.097 9.093 1.00 6.11 H new ATOM 0 HE2 LYS A 29 3.682 21.851 8.884 1.00 6.67 H new ATOM 0 HE3 LYS A 29 2.284 21.217 8.038 1.00 6.67 H new ATOM 0 HZ1 LYS A 29 3.908 22.155 6.468 1.00 7.38 H new ATOM 0 HZ2 LYS A 29 2.466 23.051 6.420 1.00 7.38 H new ATOM 0 HZ3 LYS A 29 3.821 23.665 7.240 1.00 7.38 H new ATOM 460 N THR A 30 -2.036 21.976 12.156 1.00 3.73 N ATOM 461 CA THR A 30 -2.940 22.857 12.960 1.00 3.92 C ATOM 462 C THR A 30 -2.439 24.304 13.000 1.00 4.29 C ATOM 463 O THR A 30 -2.288 24.888 14.060 1.00 4.57 O ATOM 464 CB THR A 30 -2.951 22.261 14.373 1.00 3.99 C ATOM 465 OG1 THR A 30 -3.296 20.883 14.304 1.00 4.20 O ATOM 466 CG2 THR A 30 -3.972 23.008 15.243 1.00 4.44 C ATOM 0 H THR A 30 -2.503 21.457 11.412 1.00 3.73 H new ATOM 0 HA THR A 30 -3.936 22.892 12.518 1.00 3.92 H new ATOM 0 HB THR A 30 -1.961 22.364 14.817 1.00 3.99 H new ATOM 0 HG1 THR A 30 -2.507 20.360 14.050 1.00 4.20 H new ATOM 0 HG21 THR A 30 -3.977 22.581 16.246 1.00 4.44 H new ATOM 0 HG22 THR A 30 -3.701 24.062 15.298 1.00 4.44 H new ATOM 0 HG23 THR A 30 -4.965 22.911 14.803 1.00 4.44 H new ATOM 474 N ARG A 31 -2.215 24.901 11.856 1.00 4.63 N ATOM 475 CA ARG A 31 -1.770 26.320 11.838 1.00 5.24 C ATOM 476 C ARG A 31 -2.948 27.194 12.283 1.00 5.26 C ATOM 477 O ARG A 31 -2.781 28.201 12.944 1.00 5.68 O ATOM 478 CB ARG A 31 -1.374 26.622 10.388 1.00 5.68 C ATOM 479 CG ARG A 31 -0.155 25.779 10.000 1.00 6.06 C ATOM 480 CD ARG A 31 0.251 26.092 8.554 1.00 6.74 C ATOM 481 NE ARG A 31 0.687 27.518 8.572 1.00 7.24 N ATOM 482 CZ ARG A 31 1.935 27.820 8.810 1.00 8.20 C ATOM 483 NH1 ARG A 31 2.383 27.837 10.035 1.00 8.74 N ATOM 484 NH2 ARG A 31 2.734 28.118 7.822 1.00 8.82 N ATOM 0 H ARG A 31 -2.322 24.466 10.940 1.00 4.63 H new ATOM 0 HA ARG A 31 -0.930 26.514 12.505 1.00 5.24 H new ATOM 0 HB2 ARG A 31 -2.207 26.403 9.720 1.00 5.68 H new ATOM 0 HB3 ARG A 31 -1.146 27.682 10.276 1.00 5.68 H new ATOM 0 HG2 ARG A 31 0.675 25.990 10.675 1.00 6.06 H new ATOM 0 HG3 ARG A 31 -0.387 24.719 10.101 1.00 6.06 H new ATOM 0 HD2 ARG A 31 1.057 25.438 8.220 1.00 6.74 H new ATOM 0 HD3 ARG A 31 -0.584 25.944 7.869 1.00 6.74 H new ATOM 0 HE ARG A 31 0.009 28.260 8.398 1.00 7.24 H new ATOM 0 HH11 ARG A 31 1.758 27.614 10.810 1.00 8.74 H new ATOM 0 HH12 ARG A 31 3.358 28.073 10.218 1.00 8.74 H new ATOM 0 HH21 ARG A 31 2.384 28.115 6.864 1.00 8.82 H new ATOM 0 HH22 ARG A 31 3.709 28.354 8.008 1.00 8.82 H new ATOM 498 N ARG A 32 -4.146 26.792 11.927 1.00 5.15 N ATOM 499 CA ARG A 32 -5.361 27.558 12.319 1.00 5.44 C ATOM 500 C ARG A 32 -6.500 26.589 12.679 1.00 5.23 C ATOM 501 O ARG A 32 -6.526 25.460 12.227 1.00 5.46 O ATOM 502 CB ARG A 32 -5.752 28.362 11.079 1.00 5.71 C ATOM 503 CG ARG A 32 -4.617 29.303 10.674 1.00 6.10 C ATOM 504 CD ARG A 32 -5.109 30.211 9.544 1.00 6.55 C ATOM 505 NE ARG A 32 -3.882 30.840 8.980 1.00 6.95 N ATOM 506 CZ ARG A 32 -3.064 30.143 8.233 1.00 7.33 C ATOM 507 NH1 ARG A 32 -3.531 29.295 7.355 1.00 7.82 N ATOM 508 NH2 ARG A 32 -1.776 30.302 8.361 1.00 7.51 N ATOM 0 H ARG A 32 -4.330 25.955 11.375 1.00 5.15 H new ATOM 0 HA ARG A 32 -5.176 28.195 13.184 1.00 5.44 H new ATOM 0 HB2 ARG A 32 -5.982 27.685 10.257 1.00 5.71 H new ATOM 0 HB3 ARG A 32 -6.655 28.937 11.281 1.00 5.71 H new ATOM 0 HG2 ARG A 32 -4.300 29.901 11.528 1.00 6.10 H new ATOM 0 HG3 ARG A 32 -3.750 28.729 10.347 1.00 6.10 H new ATOM 0 HD2 ARG A 32 -5.642 29.639 8.784 1.00 6.55 H new ATOM 0 HD3 ARG A 32 -5.801 30.965 9.919 1.00 6.55 H new ATOM 0 HE ARG A 32 -3.678 31.820 9.177 1.00 6.95 H new ATOM 0 HH11 ARG A 32 -4.538 29.173 7.249 1.00 7.82 H new ATOM 0 HH12 ARG A 32 -2.888 28.755 6.776 1.00 7.82 H new ATOM 0 HH21 ARG A 32 -1.409 30.968 9.041 1.00 7.51 H new ATOM 0 HH22 ARG A 32 -1.135 29.761 7.781 1.00 7.51 H new ATOM 522 N TYR A 33 -7.454 27.033 13.462 1.00 5.08 N ATOM 523 CA TYR A 33 -8.609 26.152 13.823 1.00 5.04 C ATOM 524 C TYR A 33 -9.835 27.018 14.161 1.00 5.16 C ATOM 525 O TYR A 33 -10.328 26.985 15.272 1.00 5.30 O ATOM 526 CB TYR A 33 -8.163 25.339 15.037 1.00 5.17 C ATOM 527 CG TYR A 33 -8.749 23.949 14.934 1.00 5.45 C ATOM 528 CD1 TYR A 33 -8.175 23.014 14.064 1.00 5.78 C ATOM 529 CD2 TYR A 33 -9.875 23.603 15.690 1.00 5.86 C ATOM 530 CE1 TYR A 33 -8.725 21.732 13.953 1.00 6.42 C ATOM 531 CE2 TYR A 33 -10.428 22.321 15.576 1.00 6.49 C ATOM 532 CZ TYR A 33 -9.853 21.385 14.708 1.00 6.74 C ATOM 533 OH TYR A 33 -10.401 20.123 14.592 1.00 7.61 O ATOM 0 H TYR A 33 -7.482 27.969 13.867 1.00 5.08 H new ATOM 0 HA TYR A 33 -8.892 25.494 13.001 1.00 5.04 H new ATOM 0 HB2 TYR A 33 -7.075 25.288 15.078 1.00 5.17 H new ATOM 0 HB3 TYR A 33 -8.494 25.821 15.957 1.00 5.17 H new ATOM 0 HD1 TYR A 33 -7.308 23.282 13.479 1.00 5.78 H new ATOM 0 HD2 TYR A 33 -10.317 24.324 16.361 1.00 5.86 H new ATOM 0 HE1 TYR A 33 -8.280 21.010 13.285 1.00 6.42 H new ATOM 0 HE2 TYR A 33 -11.298 22.055 16.158 1.00 6.49 H new ATOM 0 HH TYR A 33 -11.177 20.048 15.185 1.00 7.61 H new ATOM 592 N LYS A 38 -14.985 22.580 6.603 1.00 2.51 N ATOM 593 CA LYS A 38 -13.982 21.490 6.394 1.00 2.08 C ATOM 594 C LYS A 38 -12.692 21.814 7.146 1.00 1.89 C ATOM 595 O LYS A 38 -12.311 22.962 7.277 1.00 2.21 O ATOM 596 CB LYS A 38 -13.707 21.441 4.886 1.00 2.37 C ATOM 597 CG LYS A 38 -14.964 20.996 4.136 1.00 2.95 C ATOM 598 CD LYS A 38 -14.667 20.926 2.636 1.00 3.66 C ATOM 599 CE LYS A 38 -15.927 20.480 1.887 1.00 4.47 C ATOM 600 NZ LYS A 38 -16.815 21.674 1.889 1.00 5.23 N ATOM 0 HA LYS A 38 -14.353 20.534 6.764 1.00 2.08 H new ATOM 0 HB2 LYS A 38 -13.393 22.423 4.534 1.00 2.37 H new ATOM 0 HB3 LYS A 38 -12.888 20.752 4.680 1.00 2.37 H new ATOM 0 HG2 LYS A 38 -15.290 20.021 4.499 1.00 2.95 H new ATOM 0 HG3 LYS A 38 -15.779 21.695 4.324 1.00 2.95 H new ATOM 0 HD2 LYS A 38 -14.341 21.901 2.273 1.00 3.66 H new ATOM 0 HD3 LYS A 38 -13.852 20.227 2.448 1.00 3.66 H new ATOM 0 HE2 LYS A 38 -15.692 20.164 0.871 1.00 4.47 H new ATOM 0 HE3 LYS A 38 -16.402 19.633 2.382 1.00 4.47 H new ATOM 0 HZ1 LYS A 38 -17.706 21.443 2.374 1.00 5.23 H new ATOM 0 HZ2 LYS A 38 -16.343 22.457 2.386 1.00 5.23 H new ATOM 0 HZ3 LYS A 38 -17.017 21.958 0.909 1.00 5.23 H new ATOM 614 N ARG A 39 -12.016 20.807 7.633 1.00 1.82 N ATOM 615 CA ARG A 39 -10.744 21.040 8.372 1.00 2.18 C ATOM 616 C ARG A 39 -9.658 21.511 7.402 1.00 2.05 C ATOM 617 O ARG A 39 -8.765 22.253 7.767 1.00 2.60 O ATOM 618 CB ARG A 39 -10.373 19.690 8.989 1.00 2.64 C ATOM 619 CG ARG A 39 -11.477 19.248 9.950 1.00 3.18 C ATOM 620 CD ARG A 39 -10.944 18.142 10.865 1.00 3.80 C ATOM 621 NE ARG A 39 -9.872 18.793 11.670 1.00 4.27 N ATOM 622 CZ ARG A 39 -9.039 18.063 12.356 1.00 4.66 C ATOM 623 NH1 ARG A 39 -9.424 17.511 13.473 1.00 4.95 N ATOM 624 NH2 ARG A 39 -7.821 17.885 11.924 1.00 5.15 N ATOM 0 H ARG A 39 -12.293 19.829 7.549 1.00 1.82 H new ATOM 0 HA ARG A 39 -10.847 21.810 9.137 1.00 2.18 H new ATOM 0 HB2 ARG A 39 -10.239 18.945 8.205 1.00 2.64 H new ATOM 0 HB3 ARG A 39 -9.424 19.769 9.520 1.00 2.64 H new ATOM 0 HG2 ARG A 39 -11.816 20.095 10.546 1.00 3.18 H new ATOM 0 HG3 ARG A 39 -12.339 18.887 9.389 1.00 3.18 H new ATOM 0 HD2 ARG A 39 -11.732 17.745 11.505 1.00 3.80 H new ATOM 0 HD3 ARG A 39 -10.551 17.306 10.287 1.00 3.80 H new ATOM 0 HE ARG A 39 -9.790 19.810 11.684 1.00 4.27 H new ATOM 0 HH11 ARG A 39 -10.377 17.651 13.809 1.00 4.95 H new ATOM 0 HH12 ARG A 39 -8.772 16.939 14.011 1.00 4.95 H new ATOM 0 HH21 ARG A 39 -7.522 18.317 11.050 1.00 5.15 H new ATOM 0 HH22 ARG A 39 -7.168 17.314 12.460 1.00 5.15 H new ATOM 638 N GLY A 40 -9.733 21.080 6.169 1.00 1.61 N ATOM 639 CA GLY A 40 -8.715 21.490 5.159 1.00 1.60 C ATOM 640 C GLY A 40 -8.263 20.259 4.374 1.00 1.44 C ATOM 641 O GLY A 40 -8.407 20.192 3.168 1.00 1.40 O ATOM 0 H GLY A 40 -10.461 20.458 5.818 1.00 1.61 H new ATOM 0 HA2 GLY A 40 -9.136 22.234 4.482 1.00 1.60 H new ATOM 0 HA3 GLY A 40 -7.862 21.955 5.653 1.00 1.60 H new ATOM 645 N ILE A 41 -7.718 19.288 5.055 1.00 1.46 N ATOM 646 CA ILE A 41 -7.248 18.048 4.366 1.00 1.41 C ATOM 647 C ILE A 41 -8.436 17.237 3.820 1.00 1.15 C ATOM 648 O ILE A 41 -8.356 16.646 2.760 1.00 1.07 O ATOM 649 CB ILE A 41 -6.476 17.260 5.435 1.00 1.67 C ATOM 650 CG1 ILE A 41 -5.835 16.029 4.788 1.00 2.11 C ATOM 651 CG2 ILE A 41 -7.420 16.818 6.563 1.00 1.90 C ATOM 652 CD1 ILE A 41 -4.690 15.511 5.668 1.00 2.49 C ATOM 0 H ILE A 41 -7.576 19.299 6.065 1.00 1.46 H new ATOM 0 HA ILE A 41 -6.620 18.274 3.504 1.00 1.41 H new ATOM 0 HB ILE A 41 -5.703 17.900 5.860 1.00 1.67 H new ATOM 0 HG12 ILE A 41 -6.583 15.248 4.653 1.00 2.11 H new ATOM 0 HG13 ILE A 41 -5.457 16.283 3.798 1.00 2.11 H new ATOM 0 HG21 ILE A 41 -6.857 16.261 7.312 1.00 1.90 H new ATOM 0 HG22 ILE A 41 -7.870 17.696 7.026 1.00 1.90 H new ATOM 0 HG23 ILE A 41 -8.205 16.183 6.153 1.00 1.90 H new ATOM 0 HD11 ILE A 41 -4.239 14.635 5.201 1.00 2.49 H new ATOM 0 HD12 ILE A 41 -3.936 16.290 5.781 1.00 2.49 H new ATOM 0 HD13 ILE A 41 -5.080 15.239 6.649 1.00 2.49 H new ATOM 664 N VAL A 42 -9.529 17.199 4.540 1.00 1.09 N ATOM 665 CA VAL A 42 -10.720 16.416 4.070 1.00 0.95 C ATOM 666 C VAL A 42 -11.216 16.931 2.721 1.00 0.76 C ATOM 667 O VAL A 42 -11.815 16.200 1.954 1.00 0.70 O ATOM 668 CB VAL A 42 -11.807 16.615 5.132 1.00 1.06 C ATOM 669 CG1 VAL A 42 -11.372 15.948 6.437 1.00 1.33 C ATOM 670 CG2 VAL A 42 -12.052 18.110 5.380 1.00 1.72 C ATOM 0 H VAL A 42 -9.651 17.675 5.434 1.00 1.09 H new ATOM 0 HA VAL A 42 -10.464 15.364 3.940 1.00 0.95 H new ATOM 0 HB VAL A 42 -12.732 16.163 4.775 1.00 1.06 H new ATOM 0 HG11 VAL A 42 -12.145 16.089 7.193 1.00 1.33 H new ATOM 0 HG12 VAL A 42 -11.220 14.882 6.268 1.00 1.33 H new ATOM 0 HG13 VAL A 42 -10.441 16.397 6.782 1.00 1.33 H new ATOM 0 HG21 VAL A 42 -12.827 18.231 6.137 1.00 1.72 H new ATOM 0 HG22 VAL A 42 -11.130 18.577 5.726 1.00 1.72 H new ATOM 0 HG23 VAL A 42 -12.373 18.585 4.453 1.00 1.72 H new ATOM 680 N GLU A 43 -10.985 18.181 2.432 1.00 0.80 N ATOM 681 CA GLU A 43 -11.453 18.750 1.137 1.00 0.81 C ATOM 682 C GLU A 43 -10.824 17.996 -0.040 1.00 0.77 C ATOM 683 O GLU A 43 -11.438 17.823 -1.076 1.00 0.77 O ATOM 684 CB GLU A 43 -11.005 20.209 1.143 1.00 1.09 C ATOM 685 CG GLU A 43 -11.571 20.893 -0.099 1.00 1.81 C ATOM 686 CD GLU A 43 -11.252 22.395 -0.084 1.00 2.31 C ATOM 687 OE1 GLU A 43 -10.814 22.889 0.945 1.00 2.92 O ATOM 688 OE2 GLU A 43 -11.468 23.032 -1.102 1.00 2.70 O ATOM 0 H GLU A 43 -10.491 18.835 3.039 1.00 0.80 H new ATOM 0 HA GLU A 43 -12.534 18.663 1.025 1.00 0.81 H new ATOM 0 HB2 GLU A 43 -11.357 20.710 2.045 1.00 1.09 H new ATOM 0 HB3 GLU A 43 -9.917 20.271 1.147 1.00 1.09 H new ATOM 0 HG2 GLU A 43 -11.151 20.436 -0.995 1.00 1.81 H new ATOM 0 HG3 GLU A 43 -12.650 20.746 -0.142 1.00 1.81 H new ATOM 695 N GLN A 44 -9.600 17.559 0.112 1.00 0.82 N ATOM 696 CA GLN A 44 -8.914 16.827 -1.000 1.00 0.88 C ATOM 697 C GLN A 44 -9.692 15.559 -1.371 1.00 0.72 C ATOM 698 O GLN A 44 -9.875 15.259 -2.537 1.00 0.77 O ATOM 699 CB GLN A 44 -7.538 16.456 -0.435 1.00 1.02 C ATOM 700 CG GLN A 44 -6.723 15.693 -1.483 1.00 1.35 C ATOM 701 CD GLN A 44 -5.403 15.238 -0.858 1.00 1.58 C ATOM 702 OE1 GLN A 44 -5.394 14.663 0.213 1.00 1.78 O ATOM 703 NE2 GLN A 44 -4.281 15.471 -1.481 1.00 2.25 N ATOM 0 H GLN A 44 -9.044 17.677 0.959 1.00 0.82 H new ATOM 0 HA GLN A 44 -8.843 17.431 -1.905 1.00 0.88 H new ATOM 0 HB2 GLN A 44 -7.005 17.358 -0.135 1.00 1.02 H new ATOM 0 HB3 GLN A 44 -7.657 15.844 0.459 1.00 1.02 H new ATOM 0 HG2 GLN A 44 -7.286 14.831 -1.842 1.00 1.35 H new ATOM 0 HG3 GLN A 44 -6.530 16.330 -2.346 1.00 1.35 H new ATOM 0 HE21 GLN A 44 -4.287 15.953 -2.380 1.00 2.25 H new ATOM 0 HE22 GLN A 44 -3.397 15.171 -1.069 1.00 2.25 H new ATOM 712 N CYS A 45 -10.150 14.816 -0.395 1.00 0.61 N ATOM 713 CA CYS A 45 -10.915 13.570 -0.702 1.00 0.57 C ATOM 714 C CYS A 45 -12.358 13.921 -1.069 1.00 0.57 C ATOM 715 O CYS A 45 -12.995 13.229 -1.841 1.00 0.88 O ATOM 716 CB CYS A 45 -10.872 12.730 0.579 1.00 0.65 C ATOM 717 SG CYS A 45 -9.153 12.341 1.025 1.00 0.80 S ATOM 0 H CYS A 45 -10.028 15.018 0.597 1.00 0.61 H new ATOM 0 HA CYS A 45 -10.490 13.027 -1.546 1.00 0.57 H new ATOM 0 HB2 CYS A 45 -11.352 13.273 1.394 1.00 0.65 H new ATOM 0 HB3 CYS A 45 -11.435 11.808 0.436 1.00 0.65 H new ATOM 722 N CYS A 46 -12.875 14.994 -0.525 1.00 0.61 N ATOM 723 CA CYS A 46 -14.278 15.395 -0.848 1.00 0.71 C ATOM 724 C CYS A 46 -14.366 15.876 -2.301 1.00 0.74 C ATOM 725 O CYS A 46 -15.311 15.574 -3.005 1.00 0.85 O ATOM 726 CB CYS A 46 -14.605 16.534 0.119 1.00 0.81 C ATOM 727 SG CYS A 46 -14.832 15.864 1.785 1.00 1.17 S ATOM 0 H CYS A 46 -12.387 15.608 0.127 1.00 0.61 H new ATOM 0 HA CYS A 46 -14.978 14.566 -0.744 1.00 0.71 H new ATOM 0 HB2 CYS A 46 -13.800 17.269 0.118 1.00 0.81 H new ATOM 0 HB3 CYS A 46 -15.509 17.051 -0.203 1.00 0.81 H new ATOM 732 N THR A 47 -13.381 16.613 -2.755 1.00 0.72 N ATOM 733 CA THR A 47 -13.398 17.105 -4.169 1.00 0.83 C ATOM 734 C THR A 47 -13.078 15.946 -5.120 1.00 0.77 C ATOM 735 O THR A 47 -13.714 15.770 -6.142 1.00 0.89 O ATOM 736 CB THR A 47 -12.306 18.178 -4.229 1.00 0.92 C ATOM 737 OG1 THR A 47 -12.614 19.213 -3.305 1.00 1.23 O ATOM 738 CG2 THR A 47 -12.232 18.765 -5.641 1.00 1.59 C ATOM 0 H THR A 47 -12.567 16.895 -2.209 1.00 0.72 H new ATOM 0 HA THR A 47 -14.368 17.505 -4.465 1.00 0.83 H new ATOM 0 HB THR A 47 -11.346 17.730 -3.975 1.00 0.92 H new ATOM 0 HG1 THR A 47 -12.281 18.968 -2.416 1.00 1.23 H new ATOM 0 HG21 THR A 47 -11.454 19.527 -5.678 1.00 1.59 H new ATOM 0 HG22 THR A 47 -11.998 17.973 -6.352 1.00 1.59 H new ATOM 0 HG23 THR A 47 -13.191 19.213 -5.900 1.00 1.59 H new ATOM 746 N SER A 48 -12.097 15.154 -4.775 1.00 0.65 N ATOM 747 CA SER A 48 -11.713 13.989 -5.627 1.00 0.67 C ATOM 748 C SER A 48 -11.575 12.751 -4.742 1.00 0.57 C ATOM 749 O SER A 48 -11.248 12.861 -3.576 1.00 0.52 O ATOM 750 CB SER A 48 -10.363 14.366 -6.237 1.00 0.77 C ATOM 751 OG SER A 48 -10.512 15.543 -7.019 1.00 1.19 O ATOM 0 H SER A 48 -11.539 15.266 -3.929 1.00 0.65 H new ATOM 0 HA SER A 48 -12.450 13.766 -6.399 1.00 0.67 H new ATOM 0 HB2 SER A 48 -9.628 14.530 -5.449 1.00 0.77 H new ATOM 0 HB3 SER A 48 -9.990 13.550 -6.856 1.00 0.77 H new ATOM 0 HG SER A 48 -9.647 15.788 -7.410 1.00 1.19 H new ATOM 757 N ILE A 49 -11.823 11.577 -5.270 1.00 0.67 N ATOM 758 CA ILE A 49 -11.705 10.349 -4.425 1.00 0.66 C ATOM 759 C ILE A 49 -10.234 10.108 -4.079 1.00 0.64 C ATOM 760 O ILE A 49 -9.382 10.058 -4.946 1.00 0.74 O ATOM 761 CB ILE A 49 -12.261 9.198 -5.272 1.00 0.80 C ATOM 762 CG1 ILE A 49 -13.717 9.494 -5.646 1.00 0.94 C ATOM 763 CG2 ILE A 49 -12.210 7.903 -4.456 1.00 1.19 C ATOM 764 CD1 ILE A 49 -14.222 8.430 -6.626 1.00 0.99 C ATOM 0 H ILE A 49 -12.099 11.417 -6.239 1.00 0.67 H new ATOM 0 HA ILE A 49 -12.252 10.440 -3.487 1.00 0.66 H new ATOM 0 HB ILE A 49 -11.664 9.092 -6.178 1.00 0.80 H new ATOM 0 HG12 ILE A 49 -14.339 9.503 -4.751 1.00 0.94 H new ATOM 0 HG13 ILE A 49 -13.793 10.484 -6.097 1.00 0.94 H new ATOM 0 HG21 ILE A 49 -12.604 7.081 -5.053 1.00 1.19 H new ATOM 0 HG22 ILE A 49 -11.178 7.688 -4.179 1.00 1.19 H new ATOM 0 HG23 ILE A 49 -12.811 8.017 -3.554 1.00 1.19 H new ATOM 0 HD11 ILE A 49 -15.258 8.642 -6.891 1.00 0.99 H new ATOM 0 HD12 ILE A 49 -13.607 8.443 -7.526 1.00 0.99 H new ATOM 0 HD13 ILE A 49 -14.161 7.447 -6.159 1.00 0.99 H new ATOM 776 N CYS A 50 -9.934 9.966 -2.814 1.00 0.63 N ATOM 777 CA CYS A 50 -8.520 9.736 -2.392 1.00 0.71 C ATOM 778 C CYS A 50 -8.133 8.272 -2.607 1.00 0.76 C ATOM 779 O CYS A 50 -8.980 7.399 -2.655 1.00 0.85 O ATOM 780 CB CYS A 50 -8.488 10.090 -0.903 1.00 0.74 C ATOM 781 SG CYS A 50 -8.232 11.873 -0.714 1.00 0.90 S ATOM 0 H CYS A 50 -10.611 10.000 -2.052 1.00 0.63 H new ATOM 0 HA CYS A 50 -7.815 10.335 -2.968 1.00 0.71 H new ATOM 0 HB2 CYS A 50 -9.423 9.793 -0.427 1.00 0.74 H new ATOM 0 HB3 CYS A 50 -7.688 9.542 -0.405 1.00 0.74 H new ATOM 786 N SER A 51 -6.860 8.002 -2.744 1.00 0.79 N ATOM 787 CA SER A 51 -6.413 6.596 -2.963 1.00 0.89 C ATOM 788 C SER A 51 -6.424 5.821 -1.642 1.00 0.76 C ATOM 789 O SER A 51 -6.167 6.366 -0.586 1.00 0.66 O ATOM 790 CB SER A 51 -4.992 6.711 -3.514 1.00 1.04 C ATOM 791 OG SER A 51 -4.134 7.230 -2.509 1.00 1.01 O ATOM 0 H SER A 51 -6.112 8.695 -2.714 1.00 0.79 H new ATOM 0 HA SER A 51 -7.069 6.057 -3.646 1.00 0.89 H new ATOM 0 HB2 SER A 51 -4.637 5.733 -3.841 1.00 1.04 H new ATOM 0 HB3 SER A 51 -4.981 7.362 -4.388 1.00 1.04 H new ATOM 0 HG SER A 51 -3.442 6.569 -2.296 1.00 1.01 H new ATOM 797 N LEU A 52 -6.725 4.552 -1.706 1.00 0.80 N ATOM 798 CA LEU A 52 -6.769 3.711 -0.473 1.00 0.76 C ATOM 799 C LEU A 52 -5.417 3.719 0.247 1.00 0.65 C ATOM 800 O LEU A 52 -5.358 3.739 1.462 1.00 0.59 O ATOM 801 CB LEU A 52 -7.119 2.300 -0.960 1.00 0.92 C ATOM 802 CG LEU A 52 -7.185 1.336 0.230 1.00 0.97 C ATOM 803 CD1 LEU A 52 -8.369 1.698 1.138 1.00 1.16 C ATOM 804 CD2 LEU A 52 -7.346 -0.094 -0.291 1.00 1.25 C ATOM 0 H LEU A 52 -6.945 4.056 -2.570 1.00 0.80 H new ATOM 0 HA LEU A 52 -7.498 4.086 0.245 1.00 0.76 H new ATOM 0 HB2 LEU A 52 -8.076 2.313 -1.481 1.00 0.92 H new ATOM 0 HB3 LEU A 52 -6.371 1.957 -1.675 1.00 0.92 H new ATOM 0 HG LEU A 52 -6.265 1.413 0.810 1.00 0.97 H new ATOM 0 HD11 LEU A 52 -8.406 1.007 1.980 1.00 1.16 H new ATOM 0 HD12 LEU A 52 -8.245 2.715 1.509 1.00 1.16 H new ATOM 0 HD13 LEU A 52 -9.297 1.629 0.571 1.00 1.16 H new ATOM 0 HD21 LEU A 52 -7.394 -0.785 0.551 1.00 1.25 H new ATOM 0 HD22 LEU A 52 -8.264 -0.168 -0.873 1.00 1.25 H new ATOM 0 HD23 LEU A 52 -6.495 -0.349 -0.922 1.00 1.25 H new ATOM 816 N TYR A 53 -4.334 3.680 -0.488 1.00 0.69 N ATOM 817 CA TYR A 53 -2.984 3.659 0.164 1.00 0.69 C ATOM 818 C TYR A 53 -2.798 4.908 1.034 1.00 0.61 C ATOM 819 O TYR A 53 -2.313 4.825 2.147 1.00 0.60 O ATOM 820 CB TYR A 53 -1.985 3.653 -0.989 1.00 0.85 C ATOM 821 CG TYR A 53 -0.572 3.629 -0.451 1.00 0.95 C ATOM 822 CD1 TYR A 53 0.102 4.829 -0.188 1.00 1.02 C ATOM 823 CD2 TYR A 53 0.066 2.405 -0.222 1.00 1.06 C ATOM 824 CE1 TYR A 53 1.412 4.802 0.305 1.00 1.19 C ATOM 825 CE2 TYR A 53 1.375 2.378 0.271 1.00 1.19 C ATOM 826 CZ TYR A 53 2.049 3.577 0.534 1.00 1.25 C ATOM 827 OH TYR A 53 3.341 3.550 1.018 1.00 1.43 O ATOM 0 H TYR A 53 -4.323 3.662 -1.508 1.00 0.69 H new ATOM 0 HA TYR A 53 -2.854 2.796 0.817 1.00 0.69 H new ATOM 0 HB2 TYR A 53 -2.156 2.784 -1.624 1.00 0.85 H new ATOM 0 HB3 TYR A 53 -2.131 4.536 -1.611 1.00 0.85 H new ATOM 0 HD1 TYR A 53 -0.389 5.774 -0.366 1.00 1.02 H new ATOM 0 HD2 TYR A 53 -0.453 1.480 -0.426 1.00 1.06 H new ATOM 0 HE1 TYR A 53 1.931 5.727 0.509 1.00 1.19 H new ATOM 0 HE2 TYR A 53 1.866 1.432 0.449 1.00 1.19 H new ATOM 0 HH TYR A 53 3.632 2.620 1.121 1.00 1.43 H new ATOM 837 N GLN A 54 -3.198 6.056 0.546 1.00 0.62 N ATOM 838 CA GLN A 54 -3.058 7.298 1.361 1.00 0.64 C ATOM 839 C GLN A 54 -4.014 7.233 2.550 1.00 0.52 C ATOM 840 O GLN A 54 -3.678 7.631 3.649 1.00 0.57 O ATOM 841 CB GLN A 54 -3.425 8.453 0.431 1.00 0.77 C ATOM 842 CG GLN A 54 -2.332 8.619 -0.624 1.00 0.95 C ATOM 843 CD GLN A 54 -2.696 9.774 -1.556 1.00 1.21 C ATOM 844 OE1 GLN A 54 -3.194 10.791 -1.115 1.00 1.48 O ATOM 845 NE2 GLN A 54 -2.469 9.661 -2.835 1.00 1.58 N ATOM 0 H GLN A 54 -3.613 6.185 -0.377 1.00 0.62 H new ATOM 0 HA GLN A 54 -2.050 7.423 1.756 1.00 0.64 H new ATOM 0 HB2 GLN A 54 -4.384 8.257 -0.050 1.00 0.77 H new ATOM 0 HB3 GLN A 54 -3.537 9.374 1.003 1.00 0.77 H new ATOM 0 HG2 GLN A 54 -1.374 8.814 -0.143 1.00 0.95 H new ATOM 0 HG3 GLN A 54 -2.220 7.698 -1.196 1.00 0.95 H new ATOM 0 HE21 GLN A 54 -2.051 8.807 -3.205 1.00 1.58 H new ATOM 0 HE22 GLN A 54 -2.709 10.426 -3.465 1.00 1.58 H new ATOM 854 N LEU A 55 -5.203 6.720 2.339 1.00 0.47 N ATOM 855 CA LEU A 55 -6.184 6.612 3.462 1.00 0.50 C ATOM 856 C LEU A 55 -5.598 5.735 4.569 1.00 0.49 C ATOM 857 O LEU A 55 -5.677 6.058 5.740 1.00 0.58 O ATOM 858 CB LEU A 55 -7.425 5.957 2.853 1.00 0.60 C ATOM 859 CG LEU A 55 -8.108 6.940 1.899 1.00 0.68 C ATOM 860 CD1 LEU A 55 -9.266 6.238 1.185 1.00 0.86 C ATOM 861 CD2 LEU A 55 -8.647 8.131 2.695 1.00 0.80 C ATOM 0 H LEU A 55 -5.535 6.373 1.439 1.00 0.47 H new ATOM 0 HA LEU A 55 -6.421 7.579 3.905 1.00 0.50 H new ATOM 0 HB2 LEU A 55 -7.144 5.050 2.317 1.00 0.60 H new ATOM 0 HB3 LEU A 55 -8.116 5.660 3.642 1.00 0.60 H new ATOM 0 HG LEU A 55 -7.386 7.291 1.162 1.00 0.68 H new ATOM 0 HD11 LEU A 55 -9.752 6.938 0.506 1.00 0.86 H new ATOM 0 HD12 LEU A 55 -8.883 5.389 0.618 1.00 0.86 H new ATOM 0 HD13 LEU A 55 -9.988 5.886 1.922 1.00 0.86 H new ATOM 0 HD21 LEU A 55 -9.134 8.832 2.017 1.00 0.80 H new ATOM 0 HD22 LEU A 55 -9.369 7.779 3.432 1.00 0.80 H new ATOM 0 HD23 LEU A 55 -7.823 8.631 3.204 1.00 0.80 H new ATOM 873 N GLU A 56 -4.991 4.637 4.199 1.00 0.47 N ATOM 874 CA GLU A 56 -4.369 3.742 5.221 1.00 0.57 C ATOM 875 C GLU A 56 -3.271 4.496 5.981 1.00 0.60 C ATOM 876 O GLU A 56 -3.131 4.358 7.180 1.00 0.71 O ATOM 877 CB GLU A 56 -3.774 2.571 4.433 1.00 0.64 C ATOM 878 CG GLU A 56 -4.906 1.709 3.871 1.00 1.05 C ATOM 879 CD GLU A 56 -4.317 0.543 3.075 1.00 1.42 C ATOM 880 OE1 GLU A 56 -4.002 -0.465 3.686 1.00 1.92 O ATOM 881 OE2 GLU A 56 -4.192 0.678 1.869 1.00 2.07 O ATOM 0 H GLU A 56 -4.899 4.321 3.233 1.00 0.47 H new ATOM 0 HA GLU A 56 -5.093 3.399 5.960 1.00 0.57 H new ATOM 0 HB2 GLU A 56 -3.149 2.944 3.622 1.00 0.64 H new ATOM 0 HB3 GLU A 56 -3.133 1.972 5.079 1.00 0.64 H new ATOM 0 HG2 GLU A 56 -5.526 1.331 4.684 1.00 1.05 H new ATOM 0 HG3 GLU A 56 -5.551 2.311 3.231 1.00 1.05 H new ATOM 888 N ASN A 57 -2.497 5.296 5.287 1.00 0.60 N ATOM 889 CA ASN A 57 -1.399 6.063 5.960 1.00 0.75 C ATOM 890 C ASN A 57 -1.979 7.036 6.989 1.00 0.82 C ATOM 891 O ASN A 57 -1.437 7.211 8.064 1.00 0.93 O ATOM 892 CB ASN A 57 -0.689 6.831 4.839 1.00 0.83 C ATOM 893 CG ASN A 57 0.504 7.595 5.420 1.00 1.27 C ATOM 894 OD1 ASN A 57 1.062 7.200 6.424 1.00 1.69 O ATOM 895 ND2 ASN A 57 0.922 8.681 4.827 1.00 1.93 N ATOM 0 H ASN A 57 -2.578 5.452 4.282 1.00 0.60 H new ATOM 0 HA ASN A 57 -0.715 5.404 6.495 1.00 0.75 H new ATOM 0 HB2 ASN A 57 -0.351 6.139 4.067 1.00 0.83 H new ATOM 0 HB3 ASN A 57 -1.382 7.525 4.363 1.00 0.83 H new ATOM 0 HD21 ASN A 57 1.716 9.196 5.207 1.00 1.93 H new ATOM 0 HD22 ASN A 57 0.454 9.014 3.984 1.00 1.93 H new ATOM 902 N TYR A 58 -3.075 7.671 6.663 1.00 0.81 N ATOM 903 CA TYR A 58 -3.697 8.642 7.615 1.00 0.94 C ATOM 904 C TYR A 58 -4.077 7.948 8.923 1.00 0.94 C ATOM 905 O TYR A 58 -3.916 8.501 9.995 1.00 1.06 O ATOM 906 CB TYR A 58 -4.956 9.154 6.917 1.00 0.98 C ATOM 907 CG TYR A 58 -4.605 10.224 5.901 1.00 1.09 C ATOM 908 CD1 TYR A 58 -3.724 11.266 6.232 1.00 1.72 C ATOM 909 CD2 TYR A 58 -5.169 10.171 4.621 1.00 1.52 C ATOM 910 CE1 TYR A 58 -3.409 12.245 5.282 1.00 1.87 C ATOM 911 CE2 TYR A 58 -4.854 11.151 3.673 1.00 1.65 C ATOM 912 CZ TYR A 58 -3.974 12.187 4.003 1.00 1.46 C ATOM 913 OH TYR A 58 -3.663 13.153 3.067 1.00 1.68 O ATOM 0 H TYR A 58 -3.568 7.559 5.777 1.00 0.81 H new ATOM 0 HA TYR A 58 -3.008 9.449 7.865 1.00 0.94 H new ATOM 0 HB2 TYR A 58 -5.465 8.327 6.422 1.00 0.98 H new ATOM 0 HB3 TYR A 58 -5.649 9.559 7.655 1.00 0.98 H new ATOM 0 HD1 TYR A 58 -3.289 11.312 7.220 1.00 1.72 H new ATOM 0 HD2 TYR A 58 -5.849 9.372 4.364 1.00 1.52 H new ATOM 0 HE1 TYR A 58 -2.730 13.045 5.536 1.00 1.87 H new ATOM 0 HE2 TYR A 58 -5.291 11.107 2.686 1.00 1.65 H new ATOM 0 HH TYR A 58 -4.139 12.964 2.231 1.00 1.68 H new ATOM 923 N CYS A 59 -4.585 6.747 8.840 1.00 0.86 N ATOM 924 CA CYS A 59 -4.986 6.015 10.077 1.00 0.93 C ATOM 925 C CYS A 59 -3.793 5.234 10.645 1.00 0.96 C ATOM 926 O CYS A 59 -3.809 4.820 11.789 1.00 1.24 O ATOM 927 CB CYS A 59 -6.090 5.054 9.628 1.00 0.92 C ATOM 928 SG CYS A 59 -6.909 4.350 11.084 1.00 1.04 S ATOM 0 H CYS A 59 -4.740 6.241 7.968 1.00 0.86 H new ATOM 0 HA CYS A 59 -5.325 6.690 10.863 1.00 0.93 H new ATOM 0 HB2 CYS A 59 -6.816 5.581 9.009 1.00 0.92 H new ATOM 0 HB3 CYS A 59 -5.667 4.258 9.015 1.00 0.92 H new ATOM 933 N ASN A 60 -2.754 5.041 9.864 1.00 1.04 N ATOM 934 CA ASN A 60 -1.561 4.297 10.379 1.00 1.11 C ATOM 935 C ASN A 60 -0.789 5.164 11.377 1.00 1.36 C ATOM 936 O ASN A 60 -0.119 6.084 10.937 1.00 1.95 O ATOM 937 CB ASN A 60 -0.700 3.989 9.152 1.00 1.58 C ATOM 938 CG ASN A 60 -1.281 2.785 8.402 1.00 1.94 C ATOM 939 OD1 ASN A 60 -2.045 2.018 8.955 1.00 2.08 O ATOM 940 ND2 ASN A 60 -0.944 2.583 7.157 1.00 2.56 N ATOM 941 OXT ASN A 60 -0.880 4.893 12.563 1.00 1.82 O ATOM 0 H ASN A 60 -2.682 5.364 8.899 1.00 1.04 H new ATOM 0 HA ASN A 60 -1.847 3.384 10.902 1.00 1.11 H new ATOM 0 HB2 ASN A 60 -0.664 4.857 8.494 1.00 1.58 H new ATOM 0 HB3 ASN A 60 0.325 3.779 9.458 1.00 1.58 H new ATOM 0 HD21 ASN A 60 -1.322 1.783 6.650 1.00 2.56 H new ATOM 0 HD22 ASN A 60 -0.303 3.226 6.691 1.00 2.56 H new