USER MOD reduce.3.24.130724 H: found=0, std=0, add=635, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 634 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 86 GLN : amide:sc= 0.599 K(o=1.4,f=-4.3!) USER MOD Set 1.2: A 89 LYS NZ :NH3+ 172:sc= 0.828 (180deg=0) USER MOD Set 2.1: A 80 GLN : amide:sc= 1.11 K(o=2.3,f=-0.035) USER MOD Set 2.2: A 102 THR OG1 : rot 107:sc= 1.22 USER MOD Set 3.1: A 56 SER OG : rot 129:sc= 0.572 USER MOD Set 3.2: A 62 MET CE :methyl -163:sc=-0.00884 (180deg=-0.398) USER MOD Set 4.1: A 38 GLN : amide:sc= 1.27 K(o=1.7,f=-1.7) USER MOD Set 4.2: A 41 LYS NZ :NH3+ -121:sc= 0.435 (180deg=0) USER MOD Set 5.1: A 30 THR OG1 : rot -167:sc= 1.83 USER MOD Set 5.2: A 63 TYR OH : rot -31:sc= 1.07 USER MOD Single : A 29 GLN : amide:sc= 0.975 K(o=0.98,f=-0.021) USER MOD Single : A 37 THR OG1 : rot 66:sc= 1.22 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 142:sc= 1.24 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ -177:sc= 0.49 (180deg=0.461) USER MOD Single : A 69 SER OG : rot -135:sc= 1.26 USER MOD Single : A 73 LYS NZ :NH3+ 126:sc= 1.24 (180deg=0.137) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 81 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.41) USER MOD Single : A 82 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 83 MET CE :methyl 170:sc= 0 (180deg=-0.164) USER MOD Single : A 85 ASN : amide:sc= 0.025 K(o=0.025,f=-0.58) USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 MET CE :methyl 173:sc= -0.165 (180deg=-0.31) USER MOD Single : A 96 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 103 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N GLN A 29 15.190 2.385 5.057 1.00 0.87 N ATOM 28 CA GLN A 29 14.536 1.629 3.981 1.00 0.65 C ATOM 29 C GLN A 29 14.837 0.128 4.072 1.00 0.58 C ATOM 30 O GLN A 29 15.894 -0.279 4.568 1.00 0.76 O ATOM 31 CB GLN A 29 14.933 2.210 2.599 1.00 0.70 C ATOM 32 CG GLN A 29 13.688 2.558 1.779 1.00 1.06 C ATOM 33 CD GLN A 29 13.885 3.653 0.735 1.00 1.61 C ATOM 34 OE1 GLN A 29 14.925 3.813 0.106 1.00 2.27 O ATOM 35 NE2 GLN A 29 12.857 4.433 0.505 1.00 1.98 N ATOM 0 HA GLN A 29 13.458 1.736 4.100 1.00 0.65 H new ATOM 0 HB2 GLN A 29 15.545 3.102 2.736 1.00 0.70 H new ATOM 0 HB3 GLN A 29 15.541 1.486 2.056 1.00 0.70 H new ATOM 0 HG2 GLN A 29 13.340 1.656 1.275 1.00 1.06 H new ATOM 0 HG3 GLN A 29 12.897 2.867 2.462 1.00 1.06 H new ATOM 0 HE21 GLN A 29 11.991 4.302 1.027 1.00 1.98 H new ATOM 0 HE22 GLN A 29 12.924 5.171 -0.196 1.00 1.98 H new ATOM 44 N THR A 30 13.942 -0.689 3.521 1.00 0.48 N ATOM 45 CA THR A 30 14.247 -2.051 3.058 1.00 0.46 C ATOM 46 C THR A 30 14.265 -2.076 1.530 1.00 0.41 C ATOM 47 O THR A 30 13.697 -1.196 0.884 1.00 0.52 O ATOM 48 CB THR A 30 13.241 -3.093 3.565 1.00 0.60 C ATOM 49 OG1 THR A 30 11.960 -2.777 3.108 1.00 0.61 O ATOM 50 CG2 THR A 30 13.157 -3.172 5.076 1.00 0.81 C ATOM 0 H THR A 30 12.967 -0.424 3.379 1.00 0.48 H new ATOM 0 HA THR A 30 15.223 -2.316 3.465 1.00 0.46 H new ATOM 0 HB THR A 30 13.597 -4.050 3.184 1.00 0.60 H new ATOM 0 HG1 THR A 30 11.298 -3.311 3.595 1.00 0.61 H new ATOM 0 HG21 THR A 30 12.426 -3.929 5.361 1.00 0.81 H new ATOM 0 HG22 THR A 30 14.133 -3.439 5.481 1.00 0.81 H new ATOM 0 HG23 THR A 30 12.851 -2.205 5.474 1.00 0.81 H new ATOM 58 N GLU A 31 14.825 -3.127 0.931 1.00 0.51 N ATOM 59 CA GLU A 31 14.585 -3.452 -0.481 1.00 0.59 C ATOM 60 C GLU A 31 13.102 -3.818 -0.741 1.00 0.47 C ATOM 61 O GLU A 31 12.603 -3.670 -1.861 1.00 0.46 O ATOM 62 CB GLU A 31 15.517 -4.603 -0.891 1.00 0.83 C ATOM 63 CG GLU A 31 16.993 -4.195 -1.079 1.00 1.02 C ATOM 64 CD GLU A 31 17.793 -3.966 0.216 1.00 2.37 C ATOM 65 OE1 GLU A 31 17.635 -4.741 1.192 1.00 3.28 O ATOM 66 OE2 GLU A 31 18.657 -3.053 0.246 1.00 3.72 O ATOM 0 H GLU A 31 15.454 -3.775 1.404 1.00 0.51 H new ATOM 0 HA GLU A 31 14.801 -2.572 -1.088 1.00 0.59 H new ATOM 0 HB2 GLU A 31 15.463 -5.385 -0.133 1.00 0.83 H new ATOM 0 HB3 GLU A 31 15.151 -5.036 -1.822 1.00 0.83 H new ATOM 0 HG2 GLU A 31 17.493 -4.969 -1.661 1.00 1.02 H new ATOM 0 HG3 GLU A 31 17.025 -3.280 -1.671 1.00 1.02 H new ATOM 73 N GLY A 32 12.390 -4.234 0.316 1.00 0.43 N ATOM 74 CA GLY A 32 10.941 -4.452 0.366 1.00 0.33 C ATOM 75 C GLY A 32 10.111 -3.177 0.192 1.00 0.25 C ATOM 76 O GLY A 32 9.128 -3.194 -0.536 1.00 0.25 O ATOM 0 H GLY A 32 12.838 -4.439 1.209 1.00 0.43 H new ATOM 0 HA2 GLY A 32 10.664 -5.162 -0.413 1.00 0.33 H new ATOM 0 HA3 GLY A 32 10.686 -4.911 1.321 1.00 0.33 H new ATOM 80 N GLU A 33 10.516 -2.046 0.771 1.00 0.25 N ATOM 81 CA GLU A 33 9.891 -0.735 0.588 1.00 0.23 C ATOM 82 C GLU A 33 9.808 -0.360 -0.897 1.00 0.22 C ATOM 83 O GLU A 33 8.756 0.039 -1.403 1.00 0.23 O ATOM 84 CB GLU A 33 10.754 0.278 1.369 1.00 0.26 C ATOM 85 CG GLU A 33 9.984 1.379 2.086 1.00 0.30 C ATOM 86 CD GLU A 33 10.052 2.757 1.396 1.00 0.33 C ATOM 87 OE1 GLU A 33 9.638 2.929 0.227 1.00 1.78 O ATOM 88 OE2 GLU A 33 10.585 3.699 2.036 1.00 2.10 O ATOM 0 H GLU A 33 11.316 -2.016 1.403 1.00 0.25 H new ATOM 0 HA GLU A 33 8.866 -0.741 0.959 1.00 0.23 H new ATOM 0 HB2 GLU A 33 11.346 -0.266 2.105 1.00 0.26 H new ATOM 0 HB3 GLU A 33 11.456 0.742 0.676 1.00 0.26 H new ATOM 0 HG2 GLU A 33 8.939 1.079 2.170 1.00 0.30 H new ATOM 0 HG3 GLU A 33 10.371 1.475 3.101 1.00 0.30 H new ATOM 95 N LEU A 34 10.907 -0.605 -1.614 1.00 0.23 N ATOM 96 CA LEU A 34 11.055 -0.359 -3.041 1.00 0.25 C ATOM 97 C LEU A 34 10.133 -1.282 -3.823 1.00 0.25 C ATOM 98 O LEU A 34 9.284 -0.802 -4.571 1.00 0.29 O ATOM 99 CB LEU A 34 12.517 -0.580 -3.467 1.00 0.29 C ATOM 100 CG LEU A 34 13.566 -0.042 -2.487 1.00 0.30 C ATOM 101 CD1 LEU A 34 14.972 -0.276 -3.040 1.00 0.35 C ATOM 102 CD2 LEU A 34 13.374 1.449 -2.208 1.00 0.31 C ATOM 0 H LEU A 34 11.750 -0.996 -1.194 1.00 0.23 H new ATOM 0 HA LEU A 34 10.783 0.675 -3.254 1.00 0.25 H new ATOM 0 HB2 LEU A 34 12.683 -1.649 -3.602 1.00 0.29 H new ATOM 0 HB3 LEU A 34 12.672 -0.108 -4.437 1.00 0.29 H new ATOM 0 HG LEU A 34 13.440 -0.582 -1.549 1.00 0.30 H new ATOM 0 HD11 LEU A 34 15.709 0.110 -2.336 1.00 0.35 H new ATOM 0 HD12 LEU A 34 15.133 -1.344 -3.184 1.00 0.35 H new ATOM 0 HD13 LEU A 34 15.078 0.239 -3.995 1.00 0.35 H new ATOM 0 HD21 LEU A 34 14.138 1.790 -1.509 1.00 0.31 H new ATOM 0 HD22 LEU A 34 13.460 2.008 -3.140 1.00 0.31 H new ATOM 0 HD23 LEU A 34 12.387 1.614 -1.776 1.00 0.31 H new ATOM 114 N ARG A 35 10.247 -2.600 -3.604 1.00 0.27 N ATOM 115 CA ARG A 35 9.411 -3.628 -4.189 1.00 0.33 C ATOM 116 C ARG A 35 7.931 -3.346 -4.054 1.00 0.31 C ATOM 117 O ARG A 35 7.192 -3.399 -5.033 1.00 0.36 O ATOM 118 CB ARG A 35 9.719 -4.894 -3.399 1.00 0.43 C ATOM 119 CG ARG A 35 9.051 -6.091 -4.049 1.00 0.40 C ATOM 120 CD ARG A 35 10.123 -6.762 -4.896 1.00 0.77 C ATOM 121 NE ARG A 35 10.370 -6.064 -6.175 1.00 3.27 N ATOM 122 CZ ARG A 35 9.632 -6.089 -7.271 1.00 4.98 C ATOM 123 NH1 ARG A 35 8.559 -6.817 -7.394 1.00 5.40 N ATOM 124 NH2 ARG A 35 9.986 -5.345 -8.273 1.00 7.19 N ATOM 0 H ARG A 35 10.961 -2.983 -2.984 1.00 0.27 H new ATOM 0 HA ARG A 35 9.621 -3.697 -5.256 1.00 0.33 H new ATOM 0 HB2 ARG A 35 10.797 -5.050 -3.353 1.00 0.43 H new ATOM 0 HB3 ARG A 35 9.369 -4.785 -2.373 1.00 0.43 H new ATOM 0 HG2 ARG A 35 8.662 -6.777 -3.296 1.00 0.40 H new ATOM 0 HG3 ARG A 35 8.206 -5.780 -4.664 1.00 0.40 H new ATOM 0 HD2 ARG A 35 11.052 -6.807 -4.328 1.00 0.77 H new ATOM 0 HD3 ARG A 35 9.825 -7.790 -5.101 1.00 0.77 H new ATOM 0 HE ARG A 35 11.214 -5.493 -6.217 1.00 3.27 H new ATOM 0 HH11 ARG A 35 8.251 -7.406 -6.620 1.00 5.40 H new ATOM 0 HH12 ARG A 35 8.027 -6.798 -8.264 1.00 5.40 H new ATOM 0 HH21 ARG A 35 10.818 -4.758 -8.204 1.00 7.19 H new ATOM 0 HH22 ARG A 35 9.433 -5.347 -9.130 1.00 7.19 H new ATOM 138 N VAL A 36 7.511 -3.058 -2.828 1.00 0.26 N ATOM 139 CA VAL A 36 6.107 -2.859 -2.517 1.00 0.24 C ATOM 140 C VAL A 36 5.658 -1.609 -3.268 1.00 0.28 C ATOM 141 O VAL A 36 4.638 -1.646 -3.953 1.00 0.32 O ATOM 142 CB VAL A 36 5.892 -2.723 -0.995 1.00 0.24 C ATOM 143 CG1 VAL A 36 4.516 -2.143 -0.646 1.00 0.27 C ATOM 144 CG2 VAL A 36 6.026 -4.091 -0.313 1.00 0.22 C ATOM 0 H VAL A 36 8.134 -2.957 -2.027 1.00 0.26 H new ATOM 0 HA VAL A 36 5.512 -3.718 -2.829 1.00 0.24 H new ATOM 0 HB VAL A 36 6.658 -2.036 -0.636 1.00 0.24 H new ATOM 0 HG11 VAL A 36 4.417 -2.068 0.437 1.00 0.27 H new ATOM 0 HG12 VAL A 36 4.416 -1.152 -1.089 1.00 0.27 H new ATOM 0 HG13 VAL A 36 3.736 -2.796 -1.038 1.00 0.27 H new ATOM 0 HG21 VAL A 36 5.872 -3.979 0.760 1.00 0.22 H new ATOM 0 HG22 VAL A 36 5.279 -4.774 -0.718 1.00 0.22 H new ATOM 0 HG23 VAL A 36 7.022 -4.493 -0.496 1.00 0.22 H new ATOM 154 N THR A 37 6.479 -0.546 -3.257 1.00 0.26 N ATOM 155 CA THR A 37 6.192 0.663 -4.034 1.00 0.28 C ATOM 156 C THR A 37 6.068 0.369 -5.527 1.00 0.29 C ATOM 157 O THR A 37 5.172 0.915 -6.158 1.00 0.31 O ATOM 158 CB THR A 37 7.226 1.774 -3.791 1.00 0.31 C ATOM 159 OG1 THR A 37 7.384 2.079 -2.430 1.00 0.30 O ATOM 160 CG2 THR A 37 6.878 3.098 -4.471 1.00 0.41 C ATOM 0 H THR A 37 7.344 -0.503 -2.719 1.00 0.26 H new ATOM 0 HA THR A 37 5.227 1.024 -3.679 1.00 0.28 H new ATOM 0 HB THR A 37 8.139 1.356 -4.216 1.00 0.31 H new ATOM 0 HG1 THR A 37 7.769 1.308 -1.964 1.00 0.30 H new ATOM 0 HG21 THR A 37 7.653 3.833 -4.254 1.00 0.41 H new ATOM 0 HG22 THR A 37 6.812 2.947 -5.548 1.00 0.41 H new ATOM 0 HG23 THR A 37 5.920 3.459 -4.096 1.00 0.41 H new ATOM 168 N GLN A 38 6.885 -0.529 -6.091 1.00 0.32 N ATOM 169 CA GLN A 38 6.863 -0.874 -7.515 1.00 0.35 C ATOM 170 C GLN A 38 5.517 -1.458 -7.948 1.00 0.36 C ATOM 171 O GLN A 38 4.951 -0.998 -8.942 1.00 0.46 O ATOM 172 CB GLN A 38 7.969 -1.878 -7.896 1.00 0.49 C ATOM 173 CG GLN A 38 9.438 -1.461 -7.732 1.00 0.75 C ATOM 174 CD GLN A 38 9.685 0.026 -7.944 1.00 0.76 C ATOM 175 OE1 GLN A 38 9.807 0.510 -9.061 1.00 1.73 O ATOM 176 NE2 GLN A 38 9.722 0.797 -6.883 1.00 0.70 N ATOM 0 H GLN A 38 7.590 -1.043 -5.562 1.00 0.32 H new ATOM 0 HA GLN A 38 7.037 0.067 -8.036 1.00 0.35 H new ATOM 0 HB2 GLN A 38 7.814 -2.780 -7.303 1.00 0.49 H new ATOM 0 HB3 GLN A 38 7.819 -2.153 -8.940 1.00 0.49 H new ATOM 0 HG2 GLN A 38 9.774 -1.736 -6.732 1.00 0.75 H new ATOM 0 HG3 GLN A 38 10.047 -2.025 -8.439 1.00 0.75 H new ATOM 0 HE21 GLN A 38 9.620 0.390 -5.953 1.00 0.70 H new ATOM 0 HE22 GLN A 38 9.853 1.803 -6.988 1.00 0.70 H new ATOM 185 N ILE A 39 4.992 -2.450 -7.221 1.00 0.34 N ATOM 186 CA ILE A 39 3.746 -3.120 -7.634 1.00 0.34 C ATOM 187 C ILE A 39 2.539 -2.213 -7.343 1.00 0.34 C ATOM 188 O ILE A 39 1.577 -2.177 -8.110 1.00 0.32 O ATOM 189 CB ILE A 39 3.618 -4.518 -6.983 1.00 0.38 C ATOM 190 CG1 ILE A 39 4.925 -5.342 -7.083 1.00 0.30 C ATOM 191 CG2 ILE A 39 2.463 -5.251 -7.682 1.00 0.47 C ATOM 192 CD1 ILE A 39 4.851 -6.730 -6.436 1.00 0.52 C ATOM 0 H ILE A 39 5.400 -2.805 -6.356 1.00 0.34 H new ATOM 0 HA ILE A 39 3.773 -3.291 -8.710 1.00 0.34 H new ATOM 0 HB ILE A 39 3.420 -4.398 -5.918 1.00 0.38 H new ATOM 0 HG12 ILE A 39 5.187 -5.458 -8.135 1.00 0.30 H new ATOM 0 HG13 ILE A 39 5.732 -4.779 -6.614 1.00 0.30 H new ATOM 0 HG21 ILE A 39 2.345 -6.243 -7.246 1.00 0.47 H new ATOM 0 HG22 ILE A 39 1.541 -4.685 -7.551 1.00 0.47 H new ATOM 0 HG23 ILE A 39 2.683 -5.346 -8.745 1.00 0.47 H new ATOM 0 HD11 ILE A 39 5.809 -7.237 -6.552 1.00 0.52 H new ATOM 0 HD12 ILE A 39 4.622 -6.625 -5.375 1.00 0.52 H new ATOM 0 HD13 ILE A 39 4.069 -7.316 -6.920 1.00 0.52 H new ATOM 204 N LEU A 40 2.621 -1.383 -6.299 1.00 0.36 N ATOM 205 CA LEU A 40 1.622 -0.351 -6.012 1.00 0.36 C ATOM 206 C LEU A 40 1.384 0.640 -7.160 1.00 0.34 C ATOM 207 O LEU A 40 0.236 0.998 -7.412 1.00 0.35 O ATOM 208 CB LEU A 40 2.026 0.402 -4.736 1.00 0.40 C ATOM 209 CG LEU A 40 1.723 -0.392 -3.456 1.00 0.48 C ATOM 210 CD1 LEU A 40 2.150 0.435 -2.247 1.00 0.58 C ATOM 211 CD2 LEU A 40 0.254 -0.780 -3.294 1.00 0.40 C ATOM 0 H LEU A 40 3.387 -1.409 -5.626 1.00 0.36 H new ATOM 0 HA LEU A 40 0.673 -0.869 -5.876 1.00 0.36 H new ATOM 0 HB2 LEU A 40 3.092 0.628 -4.775 1.00 0.40 H new ATOM 0 HB3 LEU A 40 1.499 1.356 -4.700 1.00 0.40 H new ATOM 0 HG LEU A 40 2.284 -1.324 -3.532 1.00 0.48 H new ATOM 0 HD11 LEU A 40 1.939 -0.120 -1.333 1.00 0.58 H new ATOM 0 HD12 LEU A 40 3.218 0.642 -2.307 1.00 0.58 H new ATOM 0 HD13 LEU A 40 1.598 1.375 -2.236 1.00 0.58 H new ATOM 0 HD21 LEU A 40 0.125 -1.337 -2.366 1.00 0.40 H new ATOM 0 HD22 LEU A 40 -0.359 0.121 -3.264 1.00 0.40 H new ATOM 0 HD23 LEU A 40 -0.053 -1.401 -4.136 1.00 0.40 H new ATOM 223 N LYS A 41 2.425 1.050 -7.892 1.00 0.34 N ATOM 224 CA LYS A 41 2.291 1.997 -9.025 1.00 0.39 C ATOM 225 C LYS A 41 1.357 1.476 -10.107 1.00 0.55 C ATOM 226 O LYS A 41 0.648 2.237 -10.756 1.00 0.84 O ATOM 227 CB LYS A 41 3.632 2.305 -9.700 1.00 0.42 C ATOM 228 CG LYS A 41 4.728 2.637 -8.702 1.00 0.55 C ATOM 229 CD LYS A 41 5.940 3.305 -9.350 1.00 1.07 C ATOM 230 CE LYS A 41 7.198 3.070 -8.510 1.00 1.86 C ATOM 231 NZ LYS A 41 8.430 3.240 -9.310 1.00 2.96 N ATOM 0 H LYS A 41 3.383 0.742 -7.724 1.00 0.34 H new ATOM 0 HA LYS A 41 1.883 2.902 -8.575 1.00 0.39 H new ATOM 0 HB2 LYS A 41 3.939 1.447 -10.298 1.00 0.42 H new ATOM 0 HB3 LYS A 41 3.505 3.143 -10.386 1.00 0.42 H new ATOM 0 HG2 LYS A 41 4.325 3.296 -7.933 1.00 0.55 H new ATOM 0 HG3 LYS A 41 5.047 1.722 -8.203 1.00 0.55 H new ATOM 0 HD2 LYS A 41 6.087 2.908 -10.354 1.00 1.07 H new ATOM 0 HD3 LYS A 41 5.760 4.375 -9.454 1.00 1.07 H new ATOM 0 HE2 LYS A 41 7.210 3.765 -7.671 1.00 1.86 H new ATOM 0 HE3 LYS A 41 7.173 2.064 -8.090 1.00 1.86 H new ATOM 0 HZ1 LYS A 41 8.980 2.358 -9.292 1.00 2.96 H new ATOM 0 HZ2 LYS A 41 8.177 3.470 -10.292 1.00 2.96 H new ATOM 0 HZ3 LYS A 41 9.000 4.012 -8.909 1.00 2.96 H new ATOM 245 N GLU A 42 1.413 0.172 -10.328 1.00 0.41 N ATOM 246 CA GLU A 42 0.761 -0.594 -11.357 1.00 0.47 C ATOM 247 C GLU A 42 -0.612 -1.093 -10.989 1.00 0.41 C ATOM 248 O GLU A 42 -1.511 -1.113 -11.833 1.00 0.48 O ATOM 249 CB GLU A 42 1.657 -1.785 -11.516 1.00 0.50 C ATOM 250 CG GLU A 42 2.786 -1.720 -12.540 1.00 0.72 C ATOM 251 CD GLU A 42 3.325 -0.335 -12.946 1.00 3.12 C ATOM 252 OE1 GLU A 42 2.592 0.479 -13.554 1.00 4.92 O ATOM 253 OE2 GLU A 42 4.535 -0.071 -12.741 1.00 3.87 O ATOM 0 H GLU A 42 1.975 -0.428 -9.725 1.00 0.41 H new ATOM 0 HA GLU A 42 0.616 0.023 -12.244 1.00 0.47 H new ATOM 0 HB2 GLU A 42 2.104 -1.995 -10.544 1.00 0.50 H new ATOM 0 HB3 GLU A 42 1.029 -2.639 -11.769 1.00 0.50 H new ATOM 0 HG2 GLU A 42 3.622 -2.301 -12.150 1.00 0.72 H new ATOM 0 HG3 GLU A 42 2.443 -2.222 -13.445 1.00 0.72 H new ATOM 260 N LYS A 43 -0.779 -1.462 -9.719 1.00 0.29 N ATOM 261 CA LYS A 43 -2.113 -1.686 -9.205 1.00 0.26 C ATOM 262 C LYS A 43 -2.902 -0.382 -9.040 1.00 0.29 C ATOM 263 O LYS A 43 -4.132 -0.440 -9.046 1.00 0.41 O ATOM 264 CB LYS A 43 -2.141 -2.554 -7.940 1.00 0.22 C ATOM 265 CG LYS A 43 -1.499 -3.950 -7.982 1.00 0.29 C ATOM 266 CD LYS A 43 -1.928 -4.806 -9.183 1.00 0.47 C ATOM 267 CE LYS A 43 -0.916 -5.911 -9.518 1.00 0.78 C ATOM 268 NZ LYS A 43 -1.309 -6.627 -10.757 1.00 1.26 N ATOM 0 H LYS A 43 -0.024 -1.607 -9.049 1.00 0.29 H new ATOM 0 HA LYS A 43 -2.628 -2.268 -9.969 1.00 0.26 H new ATOM 0 HB2 LYS A 43 -1.654 -1.991 -7.144 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -3.184 -2.680 -7.650 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -0.415 -3.838 -7.999 1.00 0.29 H new ATOM 0 HG3 LYS A 43 -1.751 -4.481 -7.064 1.00 0.29 H new ATOM 0 HD2 LYS A 43 -2.897 -5.259 -8.973 1.00 0.47 H new ATOM 0 HD3 LYS A 43 -2.058 -4.163 -10.053 1.00 0.47 H new ATOM 0 HE2 LYS A 43 0.076 -5.476 -9.643 1.00 0.78 H new ATOM 0 HE3 LYS A 43 -0.853 -6.616 -8.689 1.00 0.78 H new ATOM 0 HZ1 LYS A 43 -0.611 -7.370 -10.965 1.00 1.26 H new ATOM 0 HZ2 LYS A 43 -2.246 -7.059 -10.626 1.00 1.26 H new ATOM 0 HZ3 LYS A 43 -1.346 -5.955 -11.550 1.00 1.26 H new ATOM 282 N PHE A 44 -2.217 0.769 -8.954 1.00 0.28 N ATOM 283 CA PHE A 44 -2.839 2.095 -8.829 1.00 0.31 C ATOM 284 C PHE A 44 -2.295 3.240 -9.735 1.00 0.38 C ATOM 285 O PHE A 44 -1.901 4.305 -9.248 1.00 0.31 O ATOM 286 CB PHE A 44 -2.899 2.471 -7.329 1.00 0.24 C ATOM 287 CG PHE A 44 -3.502 1.407 -6.422 1.00 0.22 C ATOM 288 CD1 PHE A 44 -2.691 0.487 -5.721 1.00 1.96 C ATOM 289 CD2 PHE A 44 -4.899 1.298 -6.333 1.00 2.09 C ATOM 290 CE1 PHE A 44 -3.272 -0.565 -4.992 1.00 1.97 C ATOM 291 CE2 PHE A 44 -5.483 0.256 -5.593 1.00 2.07 C ATOM 292 CZ PHE A 44 -4.670 -0.681 -4.936 1.00 0.22 C ATOM 0 H PHE A 44 -1.198 0.804 -8.970 1.00 0.28 H new ATOM 0 HA PHE A 44 -3.842 1.991 -9.243 1.00 0.31 H new ATOM 0 HB2 PHE A 44 -1.888 2.690 -6.984 1.00 0.24 H new ATOM 0 HB3 PHE A 44 -3.478 3.388 -7.223 1.00 0.24 H new ATOM 0 HD1 PHE A 44 -1.616 0.593 -5.745 1.00 1.96 H new ATOM 0 HD2 PHE A 44 -5.528 2.018 -6.836 1.00 2.09 H new ATOM 0 HE1 PHE A 44 -2.647 -1.280 -4.478 1.00 1.97 H new ATOM 0 HE2 PHE A 44 -6.558 0.176 -5.530 1.00 2.07 H new ATOM 0 HZ PHE A 44 -5.121 -1.493 -4.386 1.00 0.22 H new ATOM 302 N PRO A 45 -2.331 3.104 -11.074 1.00 0.56 N ATOM 303 CA PRO A 45 -2.010 4.174 -12.032 1.00 0.72 C ATOM 304 C PRO A 45 -3.040 5.312 -12.103 1.00 0.79 C ATOM 305 O PRO A 45 -2.701 6.429 -12.514 1.00 0.94 O ATOM 306 CB PRO A 45 -1.831 3.470 -13.382 1.00 0.77 C ATOM 307 CG PRO A 45 -2.681 2.207 -13.242 1.00 0.70 C ATOM 308 CD PRO A 45 -2.478 1.848 -11.778 1.00 0.56 C ATOM 0 HA PRO A 45 -1.108 4.695 -11.710 1.00 0.72 H new ATOM 0 HB2 PRO A 45 -2.172 4.094 -14.208 1.00 0.77 H new ATOM 0 HB3 PRO A 45 -0.785 3.231 -13.574 1.00 0.77 H new ATOM 0 HG2 PRO A 45 -3.729 2.393 -13.475 1.00 0.70 H new ATOM 0 HG3 PRO A 45 -2.343 1.412 -13.907 1.00 0.70 H new ATOM 0 HD2 PRO A 45 -3.327 1.283 -11.394 1.00 0.56 H new ATOM 0 HD3 PRO A 45 -1.594 1.223 -11.649 1.00 0.56 H new ATOM 316 N ARG A 46 -4.281 5.095 -11.650 1.00 0.73 N ATOM 317 CA ARG A 46 -5.283 6.159 -11.485 1.00 0.83 C ATOM 318 C ARG A 46 -5.089 7.002 -10.212 1.00 0.69 C ATOM 319 O ARG A 46 -5.856 7.944 -9.991 1.00 0.95 O ATOM 320 CB ARG A 46 -6.700 5.559 -11.565 1.00 0.97 C ATOM 321 CG ARG A 46 -7.042 4.866 -12.896 1.00 1.15 C ATOM 322 CD ARG A 46 -7.049 5.830 -14.087 1.00 1.77 C ATOM 323 NE ARG A 46 -7.359 5.135 -15.347 1.00 2.69 N ATOM 324 CZ ARG A 46 -7.287 5.645 -16.562 1.00 3.74 C ATOM 325 NH1 ARG A 46 -6.928 6.875 -16.785 1.00 4.30 N ATOM 326 NH2 ARG A 46 -7.558 4.894 -17.585 1.00 4.82 N ATOM 0 H ARG A 46 -4.622 4.171 -11.386 1.00 0.73 H new ATOM 0 HA ARG A 46 -5.144 6.860 -12.308 1.00 0.83 H new ATOM 0 HB2 ARG A 46 -6.818 4.837 -10.757 1.00 0.97 H new ATOM 0 HB3 ARG A 46 -7.425 6.354 -11.391 1.00 0.97 H new ATOM 0 HG2 ARG A 46 -6.319 4.072 -13.082 1.00 1.15 H new ATOM 0 HG3 ARG A 46 -8.020 4.393 -12.812 1.00 1.15 H new ATOM 0 HD2 ARG A 46 -7.784 6.616 -13.915 1.00 1.77 H new ATOM 0 HD3 ARG A 46 -6.076 6.315 -14.169 1.00 1.77 H new ATOM 0 HE ARG A 46 -7.659 4.163 -15.274 1.00 2.69 H new ATOM 0 HH11 ARG A 46 -6.689 7.486 -16.004 1.00 4.30 H new ATOM 0 HH12 ARG A 46 -6.886 7.229 -17.741 1.00 4.30 H new ATOM 0 HH21 ARG A 46 -7.824 3.919 -17.446 1.00 4.82 H new ATOM 0 HH22 ARG A 46 -7.505 5.279 -18.528 1.00 4.82 H new ATOM 340 N ALA A 47 -4.066 6.695 -9.406 1.00 0.36 N ATOM 341 CA ALA A 47 -3.795 7.348 -8.130 1.00 0.23 C ATOM 342 C ALA A 47 -3.394 8.829 -8.212 1.00 0.31 C ATOM 343 O ALA A 47 -2.698 9.256 -9.140 1.00 0.53 O ATOM 344 CB ALA A 47 -2.739 6.554 -7.359 1.00 0.31 C ATOM 0 H ALA A 47 -3.389 5.966 -9.633 1.00 0.36 H new ATOM 0 HA ALA A 47 -4.748 7.352 -7.602 1.00 0.23 H new ATOM 0 HB1 ALA A 47 -2.539 7.044 -6.406 1.00 0.31 H new ATOM 0 HB2 ALA A 47 -3.105 5.543 -7.177 1.00 0.31 H new ATOM 0 HB3 ALA A 47 -1.820 6.508 -7.943 1.00 0.31 H new ATOM 350 N THR A 48 -3.759 9.574 -7.167 1.00 0.24 N ATOM 351 CA THR A 48 -3.352 10.961 -6.880 1.00 0.32 C ATOM 352 C THR A 48 -2.372 11.063 -5.703 1.00 0.37 C ATOM 353 O THR A 48 -1.521 11.958 -5.713 1.00 0.52 O ATOM 354 CB THR A 48 -4.573 11.841 -6.625 1.00 0.45 C ATOM 355 OG1 THR A 48 -5.444 11.180 -5.742 1.00 0.69 O ATOM 356 CG2 THR A 48 -5.350 12.136 -7.907 1.00 0.45 C ATOM 0 H THR A 48 -4.386 9.207 -6.451 1.00 0.24 H new ATOM 0 HA THR A 48 -2.827 11.319 -7.766 1.00 0.32 H new ATOM 0 HB THR A 48 -4.211 12.781 -6.209 1.00 0.45 H new ATOM 0 HG1 THR A 48 -5.843 11.831 -5.128 1.00 0.69 H new ATOM 0 HG21 THR A 48 -6.209 12.765 -7.675 1.00 0.45 H new ATOM 0 HG22 THR A 48 -4.702 12.654 -8.614 1.00 0.45 H new ATOM 0 HG23 THR A 48 -5.694 11.200 -8.348 1.00 0.45 H new ATOM 364 N ALA A 49 -2.408 10.132 -4.739 1.00 0.37 N ATOM 365 CA ALA A 49 -1.335 9.910 -3.759 1.00 0.43 C ATOM 366 C ALA A 49 -0.775 8.481 -3.873 1.00 0.31 C ATOM 367 O ALA A 49 -1.564 7.546 -4.005 1.00 0.21 O ATOM 368 CB ALA A 49 -1.872 10.171 -2.344 1.00 0.54 C ATOM 0 H ALA A 49 -3.199 9.500 -4.616 1.00 0.37 H new ATOM 0 HA ALA A 49 -0.519 10.603 -3.965 1.00 0.43 H new ATOM 0 HB1 ALA A 49 -1.077 10.006 -1.617 1.00 0.54 H new ATOM 0 HB2 ALA A 49 -2.222 11.201 -2.272 1.00 0.54 H new ATOM 0 HB3 ALA A 49 -2.699 9.491 -2.137 1.00 0.54 H new ATOM 374 N ILE A 50 0.552 8.308 -3.783 1.00 0.40 N ATOM 375 CA ILE A 50 1.223 7.001 -3.595 1.00 0.40 C ATOM 376 C ILE A 50 2.588 7.158 -2.909 1.00 0.47 C ATOM 377 O ILE A 50 3.498 7.783 -3.456 1.00 0.67 O ATOM 378 CB ILE A 50 1.419 6.190 -4.911 1.00 0.45 C ATOM 379 CG1 ILE A 50 1.689 7.068 -6.156 1.00 0.53 C ATOM 380 CG2 ILE A 50 0.256 5.211 -5.148 1.00 0.41 C ATOM 381 CD1 ILE A 50 2.153 6.268 -7.382 1.00 0.64 C ATOM 0 H ILE A 50 1.208 9.087 -3.839 1.00 0.40 H new ATOM 0 HA ILE A 50 0.541 6.438 -2.958 1.00 0.40 H new ATOM 0 HB ILE A 50 2.329 5.609 -4.764 1.00 0.45 H new ATOM 0 HG12 ILE A 50 0.780 7.613 -6.411 1.00 0.53 H new ATOM 0 HG13 ILE A 50 2.447 7.811 -5.909 1.00 0.53 H new ATOM 0 HG21 ILE A 50 0.425 4.662 -6.074 1.00 0.41 H new ATOM 0 HG22 ILE A 50 0.196 4.509 -4.316 1.00 0.41 H new ATOM 0 HG23 ILE A 50 -0.679 5.767 -5.222 1.00 0.41 H new ATOM 0 HD11 ILE A 50 2.323 6.948 -8.217 1.00 0.64 H new ATOM 0 HD12 ILE A 50 3.079 5.745 -7.146 1.00 0.64 H new ATOM 0 HD13 ILE A 50 1.386 5.543 -7.655 1.00 0.64 H new ATOM 393 N LYS A 51 2.753 6.551 -1.727 1.00 0.32 N ATOM 394 CA LYS A 51 4.010 6.466 -0.965 1.00 0.30 C ATOM 395 C LYS A 51 4.010 5.295 0.032 1.00 0.22 C ATOM 396 O LYS A 51 2.945 4.865 0.482 1.00 0.24 O ATOM 397 CB LYS A 51 4.277 7.807 -0.275 1.00 0.42 C ATOM 398 CG LYS A 51 3.167 8.245 0.690 1.00 0.50 C ATOM 399 CD LYS A 51 3.145 9.761 0.873 1.00 0.75 C ATOM 400 CE LYS A 51 2.561 10.446 -0.372 1.00 0.87 C ATOM 401 NZ LYS A 51 2.193 11.853 -0.095 1.00 1.27 N ATOM 0 H LYS A 51 1.980 6.084 -1.252 1.00 0.32 H new ATOM 0 HA LYS A 51 4.823 6.260 -1.661 1.00 0.30 H new ATOM 0 HB2 LYS A 51 5.216 7.741 0.274 1.00 0.42 H new ATOM 0 HB3 LYS A 51 4.407 8.576 -1.036 1.00 0.42 H new ATOM 0 HG2 LYS A 51 2.202 7.910 0.311 1.00 0.50 H new ATOM 0 HG3 LYS A 51 3.314 7.764 1.657 1.00 0.50 H new ATOM 0 HD2 LYS A 51 2.550 10.019 1.749 1.00 0.75 H new ATOM 0 HD3 LYS A 51 4.156 10.126 1.055 1.00 0.75 H new ATOM 0 HE2 LYS A 51 3.289 10.412 -1.182 1.00 0.87 H new ATOM 0 HE3 LYS A 51 1.681 9.899 -0.711 1.00 0.87 H new ATOM 0 HZ1 LYS A 51 1.802 12.286 -0.956 1.00 1.27 H new ATOM 0 HZ2 LYS A 51 1.480 11.883 0.662 1.00 1.27 H new ATOM 0 HZ3 LYS A 51 3.038 12.380 0.204 1.00 1.27 H new ATOM 415 N VAL A 52 5.201 4.798 0.375 1.00 0.23 N ATOM 416 CA VAL A 52 5.451 3.691 1.320 1.00 0.22 C ATOM 417 C VAL A 52 6.560 4.088 2.299 1.00 0.23 C ATOM 418 O VAL A 52 7.457 4.843 1.928 1.00 0.31 O ATOM 419 CB VAL A 52 5.844 2.387 0.572 1.00 0.29 C ATOM 420 CG1 VAL A 52 5.859 1.148 1.478 1.00 0.36 C ATOM 421 CG2 VAL A 52 4.936 2.070 -0.630 1.00 0.31 C ATOM 0 H VAL A 52 6.066 5.172 -0.016 1.00 0.23 H new ATOM 0 HA VAL A 52 4.530 3.498 1.870 1.00 0.22 H new ATOM 0 HB VAL A 52 6.854 2.598 0.220 1.00 0.29 H new ATOM 0 HG11 VAL A 52 6.141 0.273 0.893 1.00 0.36 H new ATOM 0 HG12 VAL A 52 6.580 1.294 2.283 1.00 0.36 H new ATOM 0 HG13 VAL A 52 4.867 0.996 1.903 1.00 0.36 H new ATOM 0 HG21 VAL A 52 5.269 1.147 -1.104 1.00 0.31 H new ATOM 0 HG22 VAL A 52 3.908 1.952 -0.288 1.00 0.31 H new ATOM 0 HG23 VAL A 52 4.987 2.887 -1.350 1.00 0.31 H new ATOM 431 N THR A 53 6.540 3.572 3.531 1.00 0.24 N ATOM 432 CA THR A 53 7.659 3.692 4.485 1.00 0.29 C ATOM 433 C THR A 53 7.869 2.401 5.260 1.00 0.29 C ATOM 434 O THR A 53 6.937 1.889 5.853 1.00 0.28 O ATOM 435 CB THR A 53 7.383 4.825 5.495 1.00 0.35 C ATOM 436 OG1 THR A 53 7.214 6.081 4.872 1.00 0.39 O ATOM 437 CG2 THR A 53 8.505 4.990 6.506 1.00 0.47 C ATOM 0 H THR A 53 5.743 3.054 3.902 1.00 0.24 H new ATOM 0 HA THR A 53 8.555 3.912 3.904 1.00 0.29 H new ATOM 0 HB THR A 53 6.462 4.521 5.992 1.00 0.35 H new ATOM 0 HG1 THR A 53 7.040 6.763 5.554 1.00 0.39 H new ATOM 0 HG21 THR A 53 8.260 5.800 7.193 1.00 0.47 H new ATOM 0 HG22 THR A 53 8.628 4.064 7.067 1.00 0.47 H new ATOM 0 HG23 THR A 53 9.433 5.225 5.985 1.00 0.47 H new ATOM 445 N ASP A 54 9.102 1.909 5.342 1.00 0.32 N ATOM 446 CA ASP A 54 9.504 0.889 6.317 1.00 0.29 C ATOM 447 C ASP A 54 9.613 1.513 7.713 1.00 0.26 C ATOM 448 O ASP A 54 10.395 2.440 7.940 1.00 0.45 O ATOM 449 CB ASP A 54 10.859 0.309 5.860 1.00 0.35 C ATOM 450 CG ASP A 54 11.592 -0.451 6.972 1.00 0.50 C ATOM 451 OD1 ASP A 54 12.819 -0.245 7.130 1.00 1.67 O ATOM 452 OD2 ASP A 54 10.951 -1.193 7.742 1.00 1.80 O ATOM 0 H ASP A 54 9.861 2.208 4.729 1.00 0.32 H new ATOM 0 HA ASP A 54 8.763 0.092 6.372 1.00 0.29 H new ATOM 0 HB2 ASP A 54 10.695 -0.362 5.017 1.00 0.35 H new ATOM 0 HB3 ASP A 54 11.493 1.120 5.503 1.00 0.35 H new ATOM 457 N ILE A 55 8.845 0.966 8.651 1.00 0.22 N ATOM 458 CA ILE A 55 8.794 1.380 10.062 1.00 0.36 C ATOM 459 C ILE A 55 9.260 0.237 10.993 1.00 0.50 C ATOM 460 O ILE A 55 8.892 0.150 12.170 1.00 0.69 O ATOM 461 CB ILE A 55 7.429 2.048 10.374 1.00 0.40 C ATOM 462 CG1 ILE A 55 6.204 1.134 10.114 1.00 0.37 C ATOM 463 CG2 ILE A 55 7.318 3.362 9.577 1.00 0.42 C ATOM 464 CD1 ILE A 55 4.836 1.851 10.091 1.00 0.41 C ATOM 0 H ILE A 55 8.214 0.191 8.447 1.00 0.22 H new ATOM 0 HA ILE A 55 9.519 2.167 10.270 1.00 0.36 H new ATOM 0 HB ILE A 55 7.408 2.250 11.445 1.00 0.40 H new ATOM 0 HG12 ILE A 55 6.346 0.628 9.159 1.00 0.37 H new ATOM 0 HG13 ILE A 55 6.178 0.362 10.883 1.00 0.37 H new ATOM 0 HG21 ILE A 55 6.361 3.838 9.791 1.00 0.42 H new ATOM 0 HG22 ILE A 55 8.128 4.032 9.865 1.00 0.42 H new ATOM 0 HG23 ILE A 55 7.386 3.148 8.510 1.00 0.42 H new ATOM 0 HD11 ILE A 55 4.047 1.123 9.902 1.00 0.41 H new ATOM 0 HD12 ILE A 55 4.662 2.334 11.053 1.00 0.41 H new ATOM 0 HD13 ILE A 55 4.833 2.603 9.302 1.00 0.41 H new ATOM 476 N SER A 56 10.091 -0.652 10.432 1.00 0.47 N ATOM 477 CA SER A 56 10.603 -1.901 10.993 1.00 0.55 C ATOM 478 C SER A 56 12.098 -2.082 10.677 1.00 0.54 C ATOM 479 O SER A 56 12.522 -3.057 10.063 1.00 0.56 O ATOM 480 CB SER A 56 9.697 -3.031 10.513 1.00 0.62 C ATOM 481 OG SER A 56 10.019 -4.293 11.066 1.00 1.35 O ATOM 0 H SER A 56 10.452 -0.498 9.490 1.00 0.47 H new ATOM 0 HA SER A 56 10.570 -1.896 12.082 1.00 0.55 H new ATOM 0 HB2 SER A 56 8.664 -2.788 10.763 1.00 0.62 H new ATOM 0 HB3 SER A 56 9.755 -3.095 9.426 1.00 0.62 H new ATOM 0 HG SER A 56 9.211 -4.701 11.443 1.00 1.35 H new ATOM 487 N GLY A 57 12.940 -1.141 11.108 1.00 0.66 N ATOM 488 CA GLY A 57 14.380 -1.050 10.792 1.00 0.81 C ATOM 489 C GLY A 57 15.292 -2.257 11.101 1.00 0.95 C ATOM 490 O GLY A 57 16.471 -2.250 10.730 1.00 1.30 O ATOM 0 H GLY A 57 12.629 -0.383 11.716 1.00 0.66 H new ATOM 0 HA2 GLY A 57 14.470 -0.833 9.728 1.00 0.81 H new ATOM 0 HA3 GLY A 57 14.781 -0.189 11.327 1.00 0.81 H new ATOM 494 N GLY A 58 14.775 -3.294 11.765 1.00 0.82 N ATOM 495 CA GLY A 58 15.488 -4.523 12.152 1.00 0.98 C ATOM 496 C GLY A 58 14.736 -5.825 11.840 1.00 0.82 C ATOM 497 O GLY A 58 15.075 -6.875 12.392 1.00 1.03 O ATOM 0 H GLY A 58 13.800 -3.304 12.064 1.00 0.82 H new ATOM 0 HA2 GLY A 58 16.451 -4.544 11.642 1.00 0.98 H new ATOM 0 HA3 GLY A 58 15.695 -4.486 13.222 1.00 0.98 H new ATOM 501 N CYS A 59 13.718 -5.761 10.980 1.00 0.72 N ATOM 502 CA CYS A 59 13.016 -6.926 10.424 1.00 0.76 C ATOM 503 C CYS A 59 12.399 -6.618 9.053 1.00 0.71 C ATOM 504 O CYS A 59 12.427 -7.441 8.136 1.00 0.85 O ATOM 505 CB CYS A 59 11.899 -7.341 11.394 1.00 0.90 C ATOM 506 SG CYS A 59 11.277 -8.982 10.935 1.00 1.52 S ATOM 0 H CYS A 59 13.347 -4.874 10.640 1.00 0.72 H new ATOM 0 HA CYS A 59 13.740 -7.730 10.295 1.00 0.76 H new ATOM 0 HB2 CYS A 59 12.278 -7.357 12.416 1.00 0.90 H new ATOM 0 HB3 CYS A 59 11.089 -6.612 11.366 1.00 0.90 H new ATOM 0 HG CYS A 59 10.333 -9.334 11.757 1.00 1.52 H new ATOM 512 N GLY A 60 11.840 -5.417 8.904 1.00 0.63 N ATOM 513 CA GLY A 60 10.977 -5.012 7.803 1.00 0.66 C ATOM 514 C GLY A 60 9.657 -5.793 7.767 1.00 0.76 C ATOM 515 O GLY A 60 9.252 -6.280 6.711 1.00 0.88 O ATOM 0 H GLY A 60 11.986 -4.668 9.581 1.00 0.63 H new ATOM 0 HA2 GLY A 60 10.762 -3.947 7.888 1.00 0.66 H new ATOM 0 HA3 GLY A 60 11.505 -5.156 6.861 1.00 0.66 H new ATOM 519 N ALA A 61 9.022 -5.970 8.930 1.00 0.80 N ATOM 520 CA ALA A 61 7.687 -6.566 9.077 1.00 0.96 C ATOM 521 C ALA A 61 6.536 -5.534 9.016 1.00 0.80 C ATOM 522 O ALA A 61 5.450 -5.850 8.534 1.00 0.79 O ATOM 523 CB ALA A 61 7.669 -7.348 10.395 1.00 1.21 C ATOM 0 H ALA A 61 9.433 -5.695 9.822 1.00 0.80 H new ATOM 0 HA ALA A 61 7.507 -7.228 8.230 1.00 0.96 H new ATOM 0 HB1 ALA A 61 6.689 -7.804 10.534 1.00 1.21 H new ATOM 0 HB2 ALA A 61 8.431 -8.127 10.366 1.00 1.21 H new ATOM 0 HB3 ALA A 61 7.875 -6.670 11.223 1.00 1.21 H new ATOM 529 N MET A 62 6.767 -4.297 9.472 1.00 0.84 N ATOM 530 CA MET A 62 5.820 -3.179 9.382 1.00 0.58 C ATOM 531 C MET A 62 6.199 -2.177 8.298 1.00 0.40 C ATOM 532 O MET A 62 7.349 -1.741 8.219 1.00 0.41 O ATOM 533 CB MET A 62 5.728 -2.409 10.706 1.00 0.74 C ATOM 534 CG MET A 62 4.928 -3.108 11.792 1.00 0.78 C ATOM 535 SD MET A 62 5.527 -2.893 13.492 1.00 1.53 S ATOM 536 CE MET A 62 7.105 -3.782 13.426 1.00 0.91 C ATOM 0 H MET A 62 7.643 -4.039 9.927 1.00 0.84 H new ATOM 0 HA MET A 62 4.861 -3.636 9.137 1.00 0.58 H new ATOM 0 HB2 MET A 62 6.737 -2.228 11.076 1.00 0.74 H new ATOM 0 HB3 MET A 62 5.280 -1.434 10.514 1.00 0.74 H new ATOM 0 HG2 MET A 62 3.899 -2.751 11.743 1.00 0.78 H new ATOM 0 HG3 MET A 62 4.906 -4.175 11.569 1.00 0.78 H new ATOM 0 HE1 MET A 62 7.443 -3.999 14.439 1.00 0.91 H new ATOM 0 HE2 MET A 62 6.974 -4.716 12.879 1.00 0.91 H new ATOM 0 HE3 MET A 62 7.849 -3.166 12.920 1.00 0.91 H new ATOM 546 N TYR A 63 5.185 -1.722 7.562 1.00 0.30 N ATOM 547 CA TYR A 63 5.290 -0.604 6.632 1.00 0.26 C ATOM 548 C TYR A 63 4.075 0.321 6.738 1.00 0.25 C ATOM 549 O TYR A 63 2.953 -0.126 6.955 1.00 0.33 O ATOM 550 CB TYR A 63 5.435 -1.088 5.183 1.00 0.32 C ATOM 551 CG TYR A 63 6.650 -1.936 4.872 1.00 0.37 C ATOM 552 CD1 TYR A 63 6.616 -3.308 5.176 1.00 1.95 C ATOM 553 CD2 TYR A 63 7.797 -1.377 4.275 1.00 1.66 C ATOM 554 CE1 TYR A 63 7.730 -4.121 4.924 1.00 1.97 C ATOM 555 CE2 TYR A 63 8.929 -2.182 4.049 1.00 1.65 C ATOM 556 CZ TYR A 63 8.903 -3.555 4.389 1.00 0.40 C ATOM 557 OH TYR A 63 9.996 -4.347 4.223 1.00 0.43 O ATOM 0 H TYR A 63 4.251 -2.130 7.598 1.00 0.30 H new ATOM 0 HA TYR A 63 6.186 -0.049 6.908 1.00 0.26 H new ATOM 0 HB2 TYR A 63 4.544 -1.660 4.924 1.00 0.32 H new ATOM 0 HB3 TYR A 63 5.453 -0.214 4.532 1.00 0.32 H new ATOM 0 HD1 TYR A 63 5.725 -3.739 5.607 1.00 1.95 H new ATOM 0 HD2 TYR A 63 7.808 -0.335 3.992 1.00 1.66 H new ATOM 0 HE1 TYR A 63 7.689 -5.178 5.140 1.00 1.97 H new ATOM 0 HE2 TYR A 63 9.819 -1.751 3.615 1.00 1.65 H new ATOM 0 HH TYR A 63 10.003 -5.043 4.913 1.00 0.43 H new ATOM 567 N GLU A 64 4.291 1.608 6.517 1.00 0.21 N ATOM 568 CA GLU A 64 3.257 2.584 6.191 1.00 0.30 C ATOM 569 C GLU A 64 2.961 2.535 4.683 1.00 0.50 C ATOM 570 O GLU A 64 3.904 2.469 3.895 1.00 0.79 O ATOM 571 CB GLU A 64 3.749 3.988 6.597 1.00 0.53 C ATOM 572 CG GLU A 64 2.556 4.846 6.993 1.00 0.41 C ATOM 573 CD GLU A 64 2.907 6.312 7.276 1.00 0.81 C ATOM 574 OE1 GLU A 64 3.344 7.059 6.367 1.00 2.44 O ATOM 575 OE2 GLU A 64 2.695 6.764 8.427 1.00 1.33 O ATOM 0 H GLU A 64 5.224 2.019 6.561 1.00 0.21 H new ATOM 0 HA GLU A 64 2.340 2.354 6.733 1.00 0.30 H new ATOM 0 HB2 GLU A 64 4.450 3.914 7.429 1.00 0.53 H new ATOM 0 HB3 GLU A 64 4.285 4.451 5.769 1.00 0.53 H new ATOM 0 HG2 GLU A 64 1.814 4.808 6.195 1.00 0.41 H new ATOM 0 HG3 GLU A 64 2.092 4.417 7.881 1.00 0.41 H new ATOM 582 N ILE A 65 1.694 2.609 4.261 1.00 0.39 N ATOM 583 CA ILE A 65 1.303 2.808 2.851 1.00 0.34 C ATOM 584 C ILE A 65 0.205 3.873 2.771 1.00 0.27 C ATOM 585 O ILE A 65 -0.826 3.746 3.430 1.00 0.26 O ATOM 586 CB ILE A 65 0.828 1.493 2.180 1.00 0.37 C ATOM 587 CG1 ILE A 65 1.940 0.425 2.111 1.00 0.50 C ATOM 588 CG2 ILE A 65 0.335 1.795 0.750 1.00 0.34 C ATOM 589 CD1 ILE A 65 1.461 -0.965 1.667 1.00 0.60 C ATOM 0 H ILE A 65 0.897 2.532 4.893 1.00 0.39 H new ATOM 0 HA ILE A 65 2.185 3.142 2.304 1.00 0.34 H new ATOM 0 HB ILE A 65 0.022 1.092 2.795 1.00 0.37 H new ATOM 0 HG12 ILE A 65 2.712 0.767 1.422 1.00 0.50 H new ATOM 0 HG13 ILE A 65 2.405 0.339 3.093 1.00 0.50 H new ATOM 0 HG21 ILE A 65 0.001 0.871 0.278 1.00 0.34 H new ATOM 0 HG22 ILE A 65 -0.494 2.501 0.793 1.00 0.34 H new ATOM 0 HG23 ILE A 65 1.149 2.226 0.168 1.00 0.34 H new ATOM 0 HD11 ILE A 65 2.307 -1.652 1.647 1.00 0.60 H new ATOM 0 HD12 ILE A 65 0.712 -1.333 2.368 1.00 0.60 H new ATOM 0 HD13 ILE A 65 1.024 -0.898 0.671 1.00 0.60 H new ATOM 601 N LYS A 66 0.379 4.883 1.913 1.00 0.24 N ATOM 602 CA LYS A 66 -0.588 5.972 1.693 1.00 0.21 C ATOM 603 C LYS A 66 -0.929 6.087 0.211 1.00 0.18 C ATOM 604 O LYS A 66 -0.045 6.368 -0.599 1.00 0.24 O ATOM 605 CB LYS A 66 -0.012 7.275 2.280 1.00 0.39 C ATOM 606 CG LYS A 66 -0.263 7.385 3.790 1.00 0.85 C ATOM 607 CD LYS A 66 0.656 8.400 4.475 1.00 1.40 C ATOM 608 CE LYS A 66 0.317 8.424 5.968 1.00 1.96 C ATOM 609 NZ LYS A 66 1.329 9.170 6.743 1.00 2.68 N ATOM 0 H LYS A 66 1.216 4.971 1.336 1.00 0.24 H new ATOM 0 HA LYS A 66 -1.526 5.761 2.206 1.00 0.21 H new ATOM 0 HB2 LYS A 66 1.060 7.317 2.087 1.00 0.39 H new ATOM 0 HB3 LYS A 66 -0.461 8.130 1.775 1.00 0.39 H new ATOM 0 HG2 LYS A 66 -1.301 7.670 3.961 1.00 0.85 H new ATOM 0 HG3 LYS A 66 -0.121 6.407 4.249 1.00 0.85 H new ATOM 0 HD2 LYS A 66 1.701 8.127 4.327 1.00 1.40 H new ATOM 0 HD3 LYS A 66 0.521 9.390 4.039 1.00 1.40 H new ATOM 0 HE2 LYS A 66 -0.662 8.881 6.112 1.00 1.96 H new ATOM 0 HE3 LYS A 66 0.251 7.403 6.343 1.00 1.96 H new ATOM 0 HZ1 LYS A 66 1.095 9.123 7.755 1.00 2.68 H new ATOM 0 HZ2 LYS A 66 2.267 8.750 6.584 1.00 2.68 H new ATOM 0 HZ3 LYS A 66 1.338 10.164 6.436 1.00 2.68 H new ATOM 623 N ILE A 67 -2.197 5.838 -0.135 1.00 0.16 N ATOM 624 CA ILE A 67 -2.744 5.840 -1.492 1.00 0.17 C ATOM 625 C ILE A 67 -3.972 6.764 -1.547 1.00 0.20 C ATOM 626 O ILE A 67 -4.639 6.986 -0.541 1.00 0.25 O ATOM 627 CB ILE A 67 -3.083 4.416 -1.994 1.00 0.17 C ATOM 628 CG1 ILE A 67 -1.997 3.410 -1.556 1.00 0.17 C ATOM 629 CG2 ILE A 67 -3.295 4.421 -3.519 1.00 0.22 C ATOM 630 CD1 ILE A 67 -1.766 2.188 -2.440 1.00 0.21 C ATOM 0 H ILE A 67 -2.906 5.618 0.564 1.00 0.16 H new ATOM 0 HA ILE A 67 -1.978 6.222 -2.167 1.00 0.17 H new ATOM 0 HB ILE A 67 -4.019 4.092 -1.538 1.00 0.17 H new ATOM 0 HG12 ILE A 67 -1.053 3.949 -1.475 1.00 0.17 H new ATOM 0 HG13 ILE A 67 -2.249 3.058 -0.556 1.00 0.17 H new ATOM 0 HG21 ILE A 67 -3.533 3.412 -3.857 1.00 0.22 H new ATOM 0 HG22 ILE A 67 -4.118 5.091 -3.770 1.00 0.22 H new ATOM 0 HG23 ILE A 67 -2.385 4.764 -4.012 1.00 0.22 H new ATOM 0 HD11 ILE A 67 -0.976 1.572 -2.010 1.00 0.21 H new ATOM 0 HD12 ILE A 67 -2.686 1.606 -2.504 1.00 0.21 H new ATOM 0 HD13 ILE A 67 -1.471 2.512 -3.438 1.00 0.21 H new ATOM 642 N GLU A 68 -4.320 7.271 -2.720 1.00 0.21 N ATOM 643 CA GLU A 68 -5.621 7.868 -3.058 1.00 0.22 C ATOM 644 C GLU A 68 -5.811 7.677 -4.563 1.00 0.24 C ATOM 645 O GLU A 68 -4.855 7.897 -5.295 1.00 0.29 O ATOM 646 CB GLU A 68 -5.591 9.344 -2.651 1.00 0.32 C ATOM 647 CG GLU A 68 -6.838 10.166 -3.026 1.00 0.43 C ATOM 648 CD GLU A 68 -6.721 11.674 -2.739 1.00 0.62 C ATOM 649 OE1 GLU A 68 -7.287 12.156 -1.731 1.00 1.63 O ATOM 650 OE2 GLU A 68 -6.163 12.438 -3.568 1.00 2.02 O ATOM 0 H GLU A 68 -3.674 7.282 -3.510 1.00 0.21 H new ATOM 0 HA GLU A 68 -6.457 7.404 -2.534 1.00 0.22 H new ATOM 0 HB2 GLU A 68 -5.452 9.401 -1.571 1.00 0.32 H new ATOM 0 HB3 GLU A 68 -4.719 9.811 -3.110 1.00 0.32 H new ATOM 0 HG2 GLU A 68 -7.044 10.026 -4.087 1.00 0.43 H new ATOM 0 HG3 GLU A 68 -7.695 9.771 -2.481 1.00 0.43 H new ATOM 657 N SER A 69 -6.973 7.219 -5.040 1.00 0.26 N ATOM 658 CA SER A 69 -7.187 6.888 -6.464 1.00 0.32 C ATOM 659 C SER A 69 -8.648 6.956 -6.873 1.00 0.34 C ATOM 660 O SER A 69 -9.510 6.545 -6.103 1.00 0.31 O ATOM 661 CB SER A 69 -6.709 5.464 -6.763 1.00 0.34 C ATOM 662 OG SER A 69 -6.805 5.201 -8.150 1.00 0.42 O ATOM 0 H SER A 69 -7.795 7.065 -4.455 1.00 0.26 H new ATOM 0 HA SER A 69 -6.620 7.631 -7.025 1.00 0.32 H new ATOM 0 HB2 SER A 69 -5.678 5.341 -6.432 1.00 0.34 H new ATOM 0 HB3 SER A 69 -7.310 4.746 -6.206 1.00 0.34 H new ATOM 0 HG SER A 69 -7.197 4.313 -8.288 1.00 0.42 H new ATOM 668 N GLU A 70 -8.929 7.416 -8.097 1.00 0.43 N ATOM 669 CA GLU A 70 -10.287 7.559 -8.654 1.00 0.50 C ATOM 670 C GLU A 70 -11.102 6.247 -8.677 1.00 0.52 C ATOM 671 O GLU A 70 -12.332 6.289 -8.711 1.00 0.64 O ATOM 672 CB GLU A 70 -10.201 8.158 -10.061 1.00 0.61 C ATOM 673 CG GLU A 70 -9.928 9.668 -10.077 1.00 1.49 C ATOM 674 CD GLU A 70 -10.072 10.289 -11.474 1.00 2.20 C ATOM 675 OE1 GLU A 70 -11.220 10.604 -11.869 1.00 2.56 O ATOM 676 OE2 GLU A 70 -9.050 10.511 -12.169 1.00 3.25 O ATOM 0 H GLU A 70 -8.201 7.708 -8.749 1.00 0.43 H new ATOM 0 HA GLU A 70 -10.828 8.228 -7.985 1.00 0.50 H new ATOM 0 HB2 GLU A 70 -9.411 7.650 -10.614 1.00 0.61 H new ATOM 0 HB3 GLU A 70 -11.135 7.962 -10.587 1.00 0.61 H new ATOM 0 HG2 GLU A 70 -10.617 10.163 -9.392 1.00 1.49 H new ATOM 0 HG3 GLU A 70 -8.920 9.853 -9.705 1.00 1.49 H new ATOM 683 N GLU A 71 -10.453 5.080 -8.617 1.00 0.47 N ATOM 684 CA GLU A 71 -11.133 3.774 -8.568 1.00 0.45 C ATOM 685 C GLU A 71 -11.750 3.433 -7.200 1.00 0.42 C ATOM 686 O GLU A 71 -12.588 2.533 -7.104 1.00 0.46 O ATOM 687 CB GLU A 71 -10.174 2.673 -9.036 1.00 0.48 C ATOM 688 CG GLU A 71 -9.165 2.252 -7.959 1.00 0.47 C ATOM 689 CD GLU A 71 -7.859 1.814 -8.636 1.00 0.49 C ATOM 690 OE1 GLU A 71 -6.950 2.665 -8.763 1.00 1.47 O ATOM 691 OE2 GLU A 71 -7.768 0.654 -9.114 1.00 1.86 O ATOM 0 H GLU A 71 -9.436 5.010 -8.601 1.00 0.47 H new ATOM 0 HA GLU A 71 -11.982 3.840 -9.249 1.00 0.45 H new ATOM 0 HB2 GLU A 71 -10.753 1.802 -9.342 1.00 0.48 H new ATOM 0 HB3 GLU A 71 -9.633 3.021 -9.916 1.00 0.48 H new ATOM 0 HG2 GLU A 71 -8.975 3.081 -7.277 1.00 0.47 H new ATOM 0 HG3 GLU A 71 -9.571 1.435 -7.362 1.00 0.47 H new ATOM 698 N PHE A 72 -11.372 4.150 -6.135 1.00 0.36 N ATOM 699 CA PHE A 72 -11.796 3.867 -4.763 1.00 0.31 C ATOM 700 C PHE A 72 -13.180 4.465 -4.403 1.00 0.42 C ATOM 701 O PHE A 72 -13.549 4.560 -3.225 1.00 0.53 O ATOM 702 CB PHE A 72 -10.658 4.308 -3.829 1.00 0.27 C ATOM 703 CG PHE A 72 -9.432 3.416 -3.729 1.00 0.24 C ATOM 704 CD1 PHE A 72 -8.161 4.013 -3.644 1.00 1.57 C ATOM 705 CD2 PHE A 72 -9.544 2.017 -3.601 1.00 1.62 C ATOM 706 CE1 PHE A 72 -7.016 3.237 -3.409 1.00 1.56 C ATOM 707 CE2 PHE A 72 -8.399 1.238 -3.369 1.00 1.62 C ATOM 708 CZ PHE A 72 -7.140 1.849 -3.264 1.00 0.19 C ATOM 0 H PHE A 72 -10.752 4.957 -6.206 1.00 0.36 H new ATOM 0 HA PHE A 72 -11.966 2.797 -4.643 1.00 0.31 H new ATOM 0 HB2 PHE A 72 -10.327 5.296 -4.149 1.00 0.27 H new ATOM 0 HB3 PHE A 72 -11.072 4.420 -2.827 1.00 0.27 H new ATOM 0 HD1 PHE A 72 -8.065 5.082 -3.761 1.00 1.57 H new ATOM 0 HD2 PHE A 72 -10.511 1.544 -3.681 1.00 1.62 H new ATOM 0 HE1 PHE A 72 -6.046 3.706 -3.340 1.00 1.56 H new ATOM 0 HE2 PHE A 72 -8.487 0.166 -3.271 1.00 1.62 H new ATOM 0 HZ PHE A 72 -6.264 1.247 -3.071 1.00 0.19 H new ATOM 718 N LYS A 73 -13.964 4.847 -5.422 1.00 0.58 N ATOM 719 CA LYS A 73 -15.309 5.445 -5.297 1.00 0.80 C ATOM 720 C LYS A 73 -16.358 4.440 -4.829 1.00 0.82 C ATOM 721 O LYS A 73 -17.140 4.720 -3.929 1.00 0.96 O ATOM 722 CB LYS A 73 -15.728 6.124 -6.618 1.00 1.13 C ATOM 723 CG LYS A 73 -15.779 5.167 -7.822 1.00 1.24 C ATOM 724 CD LYS A 73 -16.228 5.875 -9.097 1.00 1.64 C ATOM 725 CE LYS A 73 -16.098 4.920 -10.287 1.00 1.77 C ATOM 726 NZ LYS A 73 -17.100 3.832 -10.298 1.00 3.00 N ATOM 0 H LYS A 73 -13.671 4.746 -6.394 1.00 0.58 H new ATOM 0 HA LYS A 73 -15.250 6.208 -4.521 1.00 0.80 H new ATOM 0 HB2 LYS A 73 -16.710 6.579 -6.486 1.00 1.13 H new ATOM 0 HB3 LYS A 73 -15.030 6.932 -6.838 1.00 1.13 H new ATOM 0 HG2 LYS A 73 -14.793 4.729 -7.979 1.00 1.24 H new ATOM 0 HG3 LYS A 73 -16.462 4.346 -7.604 1.00 1.24 H new ATOM 0 HD2 LYS A 73 -17.261 6.208 -8.996 1.00 1.64 H new ATOM 0 HD3 LYS A 73 -15.621 6.765 -9.264 1.00 1.64 H new ATOM 0 HE2 LYS A 73 -16.188 5.492 -11.210 1.00 1.77 H new ATOM 0 HE3 LYS A 73 -15.100 4.481 -10.280 1.00 1.77 H new ATOM 0 HZ1 LYS A 73 -17.600 3.830 -11.210 1.00 3.00 H new ATOM 0 HZ2 LYS A 73 -16.622 2.918 -10.163 1.00 3.00 H new ATOM 0 HZ3 LYS A 73 -17.784 3.982 -9.529 1.00 3.00 H new ATOM 740 N GLU A 74 -16.337 3.244 -5.403 1.00 0.83 N ATOM 741 CA GLU A 74 -17.328 2.182 -5.184 1.00 0.97 C ATOM 742 C GLU A 74 -16.938 1.215 -4.048 1.00 0.86 C ATOM 743 O GLU A 74 -17.125 0.001 -4.149 1.00 1.41 O ATOM 744 CB GLU A 74 -17.640 1.536 -6.543 1.00 1.22 C ATOM 745 CG GLU A 74 -16.491 0.759 -7.200 1.00 2.77 C ATOM 746 CD GLU A 74 -16.767 0.654 -8.701 1.00 3.10 C ATOM 747 OE1 GLU A 74 -16.104 1.384 -9.473 1.00 4.11 O ATOM 748 OE2 GLU A 74 -17.724 -0.050 -9.107 1.00 3.08 O ATOM 0 H GLU A 74 -15.605 2.970 -6.059 1.00 0.83 H new ATOM 0 HA GLU A 74 -18.260 2.599 -4.802 1.00 0.97 H new ATOM 0 HB2 GLU A 74 -18.484 0.858 -6.415 1.00 1.22 H new ATOM 0 HB3 GLU A 74 -17.962 2.319 -7.230 1.00 1.22 H new ATOM 0 HG2 GLU A 74 -15.542 1.266 -7.025 1.00 2.77 H new ATOM 0 HG3 GLU A 74 -16.407 -0.235 -6.761 1.00 2.77 H new ATOM 755 N LYS A 75 -16.303 1.757 -2.996 1.00 0.42 N ATOM 756 CA LYS A 75 -15.613 1.012 -1.935 1.00 0.40 C ATOM 757 C LYS A 75 -15.737 1.667 -0.568 1.00 0.57 C ATOM 758 O LYS A 75 -15.556 2.878 -0.429 1.00 0.69 O ATOM 759 CB LYS A 75 -14.112 0.937 -2.272 1.00 0.35 C ATOM 760 CG LYS A 75 -13.769 0.292 -3.614 1.00 0.33 C ATOM 761 CD LYS A 75 -13.993 -1.221 -3.592 1.00 0.54 C ATOM 762 CE LYS A 75 -13.954 -1.703 -5.033 1.00 0.87 C ATOM 763 NZ LYS A 75 -13.810 -3.173 -5.131 1.00 1.54 N ATOM 0 H LYS A 75 -16.256 2.766 -2.858 1.00 0.42 H new ATOM 0 HA LYS A 75 -16.081 0.029 -1.888 1.00 0.40 H new ATOM 0 HB2 LYS A 75 -13.704 1.948 -2.260 1.00 0.35 H new ATOM 0 HB3 LYS A 75 -13.608 0.380 -1.482 1.00 0.35 H new ATOM 0 HG2 LYS A 75 -14.380 0.738 -4.398 1.00 0.33 H new ATOM 0 HG3 LYS A 75 -12.729 0.502 -3.862 1.00 0.33 H new ATOM 0 HD2 LYS A 75 -13.223 -1.715 -3.000 1.00 0.54 H new ATOM 0 HD3 LYS A 75 -14.951 -1.461 -3.132 1.00 0.54 H new ATOM 0 HE2 LYS A 75 -14.868 -1.395 -5.541 1.00 0.87 H new ATOM 0 HE3 LYS A 75 -13.124 -1.224 -5.552 1.00 0.87 H new ATOM 0 HZ1 LYS A 75 -13.788 -3.454 -6.132 1.00 1.54 H new ATOM 0 HZ2 LYS A 75 -12.925 -3.467 -4.670 1.00 1.54 H new ATOM 0 HZ3 LYS A 75 -14.615 -3.633 -4.660 1.00 1.54 H new ATOM 777 N ARG A 76 -15.898 0.822 0.450 1.00 0.67 N ATOM 778 CA ARG A 76 -15.683 1.111 1.859 1.00 0.81 C ATOM 779 C ARG A 76 -14.202 1.225 2.205 1.00 0.75 C ATOM 780 O ARG A 76 -13.370 0.737 1.448 1.00 0.63 O ATOM 781 CB ARG A 76 -16.226 -0.069 2.662 1.00 0.88 C ATOM 782 CG ARG A 76 -17.559 -0.685 2.240 1.00 0.96 C ATOM 783 CD ARG A 76 -18.705 0.325 2.349 1.00 2.17 C ATOM 784 NE ARG A 76 -19.987 -0.297 1.997 1.00 2.27 N ATOM 785 CZ ARG A 76 -21.181 0.228 2.184 1.00 3.30 C ATOM 786 NH1 ARG A 76 -21.356 1.396 2.733 1.00 4.49 N ATOM 787 NH2 ARG A 76 -22.238 -0.423 1.816 1.00 3.51 N ATOM 0 H ARG A 76 -16.201 -0.140 0.299 1.00 0.67 H new ATOM 0 HA ARG A 76 -16.176 2.056 2.087 1.00 0.81 H new ATOM 0 HB2 ARG A 76 -15.475 -0.858 2.641 1.00 0.88 H new ATOM 0 HB3 ARG A 76 -16.322 0.252 3.699 1.00 0.88 H new ATOM 0 HG2 ARG A 76 -17.486 -1.044 1.213 1.00 0.96 H new ATOM 0 HG3 ARG A 76 -17.775 -1.551 2.866 1.00 0.96 H new ATOM 0 HD2 ARG A 76 -18.754 0.718 3.365 1.00 2.17 H new ATOM 0 HD3 ARG A 76 -18.513 1.171 1.689 1.00 2.17 H new ATOM 0 HE ARG A 76 -19.950 -1.222 1.568 1.00 2.27 H new ATOM 0 HH11 ARG A 76 -20.550 1.942 3.037 1.00 4.49 H new ATOM 0 HH12 ARG A 76 -22.299 1.764 2.859 1.00 4.49 H new ATOM 0 HH21 ARG A 76 -22.146 -1.341 1.382 1.00 3.51 H new ATOM 0 HH22 ARG A 76 -23.163 -0.017 1.960 1.00 3.51 H new ATOM 801 N THR A 77 -13.874 1.672 3.413 1.00 0.83 N ATOM 802 CA THR A 77 -12.512 1.605 3.976 1.00 0.79 C ATOM 803 C THR A 77 -11.878 0.217 3.894 1.00 0.62 C ATOM 804 O THR A 77 -10.821 0.050 3.291 1.00 0.50 O ATOM 805 CB THR A 77 -12.548 2.052 5.437 1.00 0.96 C ATOM 806 OG1 THR A 77 -13.083 3.350 5.525 1.00 1.10 O ATOM 807 CG2 THR A 77 -11.189 2.088 6.129 1.00 1.00 C ATOM 0 H THR A 77 -14.551 2.099 4.045 1.00 0.83 H new ATOM 0 HA THR A 77 -11.894 2.268 3.371 1.00 0.79 H new ATOM 0 HB THR A 77 -13.160 1.303 5.941 1.00 0.96 H new ATOM 0 HG1 THR A 77 -13.106 3.632 6.463 1.00 1.10 H new ATOM 0 HG21 THR A 77 -11.315 2.416 7.161 1.00 1.00 H new ATOM 0 HG22 THR A 77 -10.748 1.091 6.117 1.00 1.00 H new ATOM 0 HG23 THR A 77 -10.532 2.782 5.605 1.00 1.00 H new ATOM 815 N VAL A 78 -12.557 -0.798 4.425 1.00 0.66 N ATOM 816 CA VAL A 78 -12.097 -2.200 4.391 1.00 0.60 C ATOM 817 C VAL A 78 -11.911 -2.734 2.967 1.00 0.47 C ATOM 818 O VAL A 78 -10.967 -3.483 2.702 1.00 0.42 O ATOM 819 CB VAL A 78 -13.063 -3.081 5.201 1.00 0.75 C ATOM 820 CG1 VAL A 78 -14.500 -3.014 4.672 1.00 0.82 C ATOM 821 CG2 VAL A 78 -12.607 -4.541 5.254 1.00 0.79 C ATOM 0 H VAL A 78 -13.453 -0.677 4.898 1.00 0.66 H new ATOM 0 HA VAL A 78 -11.109 -2.234 4.850 1.00 0.60 H new ATOM 0 HB VAL A 78 -13.049 -2.674 6.212 1.00 0.75 H new ATOM 0 HG11 VAL A 78 -15.141 -3.654 5.279 1.00 0.82 H new ATOM 0 HG12 VAL A 78 -14.859 -1.986 4.724 1.00 0.82 H new ATOM 0 HG13 VAL A 78 -14.523 -3.355 3.637 1.00 0.82 H new ATOM 0 HG21 VAL A 78 -13.320 -5.124 5.836 1.00 0.79 H new ATOM 0 HG22 VAL A 78 -12.551 -4.942 4.242 1.00 0.79 H new ATOM 0 HG23 VAL A 78 -11.624 -4.598 5.721 1.00 0.79 H new ATOM 831 N GLN A 79 -12.778 -2.309 2.044 1.00 0.49 N ATOM 832 CA GLN A 79 -12.733 -2.715 0.640 1.00 0.41 C ATOM 833 C GLN A 79 -11.617 -1.991 -0.135 1.00 0.33 C ATOM 834 O GLN A 79 -10.939 -2.623 -0.943 1.00 0.53 O ATOM 835 CB GLN A 79 -14.113 -2.531 -0.014 1.00 0.52 C ATOM 836 CG GLN A 79 -15.215 -3.411 0.604 1.00 0.73 C ATOM 837 CD GLN A 79 -16.117 -4.022 -0.467 1.00 0.91 C ATOM 838 OE1 GLN A 79 -15.694 -4.876 -1.233 1.00 1.12 O ATOM 839 NE2 GLN A 79 -17.350 -3.596 -0.617 1.00 1.20 N ATOM 0 H GLN A 79 -13.540 -1.665 2.255 1.00 0.49 H new ATOM 0 HA GLN A 79 -12.485 -3.776 0.601 1.00 0.41 H new ATOM 0 HB2 GLN A 79 -14.407 -1.485 0.069 1.00 0.52 H new ATOM 0 HB3 GLN A 79 -14.034 -2.757 -1.077 1.00 0.52 H new ATOM 0 HG2 GLN A 79 -14.758 -4.207 1.192 1.00 0.73 H new ATOM 0 HG3 GLN A 79 -15.817 -2.813 1.289 1.00 0.73 H new ATOM 0 HE21 GLN A 79 -17.724 -2.884 0.011 1.00 1.20 H new ATOM 0 HE22 GLN A 79 -17.934 -3.977 -1.361 1.00 1.20 H new ATOM 848 N GLN A 80 -11.356 -0.709 0.154 1.00 0.25 N ATOM 849 CA GLN A 80 -10.179 0.019 -0.336 1.00 0.24 C ATOM 850 C GLN A 80 -8.897 -0.675 0.147 1.00 0.24 C ATOM 851 O GLN A 80 -8.073 -1.063 -0.677 1.00 0.24 O ATOM 852 CB GLN A 80 -10.186 1.477 0.164 1.00 0.31 C ATOM 853 CG GLN A 80 -11.276 2.392 -0.420 1.00 0.38 C ATOM 854 CD GLN A 80 -11.382 3.746 0.288 1.00 0.35 C ATOM 855 OE1 GLN A 80 -10.760 4.010 1.313 1.00 0.30 O ATOM 856 NE2 GLN A 80 -12.184 4.652 -0.222 1.00 0.69 N ATOM 0 H GLN A 80 -11.965 -0.141 0.743 1.00 0.25 H new ATOM 0 HA GLN A 80 -10.211 0.021 -1.426 1.00 0.24 H new ATOM 0 HB2 GLN A 80 -10.293 1.466 1.249 1.00 0.31 H new ATOM 0 HB3 GLN A 80 -9.214 1.919 -0.056 1.00 0.31 H new ATOM 0 HG2 GLN A 80 -11.071 2.559 -1.477 1.00 0.38 H new ATOM 0 HG3 GLN A 80 -12.238 1.883 -0.359 1.00 0.38 H new ATOM 0 HE21 GLN A 80 -12.708 4.448 -1.073 1.00 0.69 H new ATOM 0 HE22 GLN A 80 -12.283 5.560 0.233 1.00 0.69 H new ATOM 865 N HIS A 81 -8.756 -0.900 1.463 1.00 0.28 N ATOM 866 CA HIS A 81 -7.614 -1.600 2.064 1.00 0.25 C ATOM 867 C HIS A 81 -7.329 -2.935 1.364 1.00 0.21 C ATOM 868 O HIS A 81 -6.206 -3.139 0.909 1.00 0.21 O ATOM 869 CB HIS A 81 -7.872 -1.847 3.559 1.00 0.28 C ATOM 870 CG HIS A 81 -7.798 -0.645 4.463 1.00 0.35 C ATOM 871 ND1 HIS A 81 -8.447 -0.521 5.671 1.00 0.44 N ATOM 872 CD2 HIS A 81 -6.999 0.457 4.322 1.00 0.40 C ATOM 873 CE1 HIS A 81 -8.058 0.627 6.243 1.00 0.54 C ATOM 874 NE2 HIS A 81 -7.167 1.256 5.459 1.00 0.52 N ATOM 0 H HIS A 81 -9.446 -0.594 2.150 1.00 0.28 H new ATOM 0 HA HIS A 81 -6.739 -0.962 1.941 1.00 0.25 H new ATOM 0 HB2 HIS A 81 -8.861 -2.293 3.665 1.00 0.28 H new ATOM 0 HB3 HIS A 81 -7.151 -2.584 3.912 1.00 0.28 H new ATOM 0 HD2 HIS A 81 -6.354 0.672 3.483 1.00 0.40 H new ATOM 0 HE1 HIS A 81 -8.410 0.993 7.196 1.00 0.54 H new ATOM 0 HE2 HIS A 81 -6.703 2.143 5.654 1.00 0.52 H new ATOM 882 N GLN A 82 -8.326 -3.813 1.218 1.00 0.24 N ATOM 883 CA GLN A 82 -8.222 -5.122 0.564 1.00 0.26 C ATOM 884 C GLN A 82 -7.492 -5.057 -0.794 1.00 0.23 C ATOM 885 O GLN A 82 -6.586 -5.851 -1.039 1.00 0.27 O ATOM 886 CB GLN A 82 -9.645 -5.699 0.452 1.00 0.37 C ATOM 887 CG GLN A 82 -9.771 -6.956 -0.422 1.00 0.46 C ATOM 888 CD GLN A 82 -9.031 -8.185 0.098 1.00 0.84 C ATOM 889 OE1 GLN A 82 -8.650 -8.294 1.259 1.00 1.26 O ATOM 890 NE2 GLN A 82 -8.821 -9.170 -0.741 1.00 0.94 N ATOM 0 H GLN A 82 -9.266 -3.624 1.566 1.00 0.24 H new ATOM 0 HA GLN A 82 -7.602 -5.786 1.166 1.00 0.26 H new ATOM 0 HB2 GLN A 82 -10.005 -5.934 1.454 1.00 0.37 H new ATOM 0 HB3 GLN A 82 -10.302 -4.928 0.050 1.00 0.37 H new ATOM 0 HG2 GLN A 82 -10.828 -7.204 -0.524 1.00 0.46 H new ATOM 0 HG3 GLN A 82 -9.400 -6.724 -1.420 1.00 0.46 H new ATOM 0 HE21 GLN A 82 -9.133 -9.091 -1.709 1.00 0.94 H new ATOM 0 HE22 GLN A 82 -8.345 -10.016 -0.426 1.00 0.94 H new ATOM 899 N MET A 83 -7.797 -4.072 -1.644 1.00 0.20 N ATOM 900 CA MET A 83 -7.150 -3.896 -2.955 1.00 0.21 C ATOM 901 C MET A 83 -5.646 -3.613 -2.828 1.00 0.20 C ATOM 902 O MET A 83 -4.827 -4.180 -3.550 1.00 0.26 O ATOM 903 CB MET A 83 -7.815 -2.723 -3.691 1.00 0.21 C ATOM 904 CG MET A 83 -9.316 -2.952 -3.855 1.00 0.23 C ATOM 905 SD MET A 83 -10.331 -1.580 -4.471 1.00 0.99 S ATOM 906 CE MET A 83 -9.634 -1.369 -6.126 1.00 0.53 C ATOM 0 H MET A 83 -8.506 -3.366 -1.443 1.00 0.20 H new ATOM 0 HA MET A 83 -7.270 -4.826 -3.510 1.00 0.21 H new ATOM 0 HB2 MET A 83 -7.644 -1.800 -3.138 1.00 0.21 H new ATOM 0 HB3 MET A 83 -7.355 -2.597 -4.671 1.00 0.21 H new ATOM 0 HG2 MET A 83 -9.452 -3.796 -4.531 1.00 0.23 H new ATOM 0 HG3 MET A 83 -9.715 -3.252 -2.886 1.00 0.23 H new ATOM 0 HE1 MET A 83 -10.261 -0.687 -6.700 1.00 0.53 H new ATOM 0 HE2 MET A 83 -8.628 -0.958 -6.047 1.00 0.53 H new ATOM 0 HE3 MET A 83 -9.593 -2.335 -6.629 1.00 0.53 H new ATOM 916 N VAL A 84 -5.289 -2.744 -1.882 1.00 0.17 N ATOM 917 CA VAL A 84 -3.898 -2.363 -1.539 1.00 0.16 C ATOM 918 C VAL A 84 -3.153 -3.506 -0.829 1.00 0.17 C ATOM 919 O VAL A 84 -1.935 -3.600 -0.925 1.00 0.23 O ATOM 920 CB VAL A 84 -3.868 -1.107 -0.635 1.00 0.16 C ATOM 921 CG1 VAL A 84 -2.487 -0.444 -0.552 1.00 0.16 C ATOM 922 CG2 VAL A 84 -4.805 -0.008 -1.117 1.00 0.25 C ATOM 0 H VAL A 84 -5.979 -2.262 -1.306 1.00 0.17 H new ATOM 0 HA VAL A 84 -3.395 -2.145 -2.481 1.00 0.16 H new ATOM 0 HB VAL A 84 -4.172 -1.500 0.335 1.00 0.16 H new ATOM 0 HG11 VAL A 84 -2.541 0.429 0.098 1.00 0.16 H new ATOM 0 HG12 VAL A 84 -1.766 -1.154 -0.147 1.00 0.16 H new ATOM 0 HG13 VAL A 84 -2.171 -0.135 -1.549 1.00 0.16 H new ATOM 0 HG21 VAL A 84 -4.740 0.847 -0.443 1.00 0.25 H new ATOM 0 HG22 VAL A 84 -4.518 0.300 -2.122 1.00 0.25 H new ATOM 0 HG23 VAL A 84 -5.829 -0.383 -1.131 1.00 0.25 H new ATOM 932 N ASN A 85 -3.878 -4.404 -0.153 1.00 0.19 N ATOM 933 CA ASN A 85 -3.343 -5.556 0.581 1.00 0.20 C ATOM 934 C ASN A 85 -2.954 -6.663 -0.407 1.00 0.24 C ATOM 935 O ASN A 85 -1.867 -7.230 -0.343 1.00 0.34 O ATOM 936 CB ASN A 85 -4.411 -6.051 1.582 1.00 0.27 C ATOM 937 CG ASN A 85 -4.352 -5.398 2.942 1.00 0.34 C ATOM 938 OD1 ASN A 85 -3.958 -5.996 3.928 1.00 0.51 O ATOM 939 ND2 ASN A 85 -4.790 -4.174 3.035 1.00 0.31 N ATOM 0 H ASN A 85 -4.895 -4.346 -0.100 1.00 0.19 H new ATOM 0 HA ASN A 85 -2.449 -5.270 1.135 1.00 0.20 H new ATOM 0 HB2 ASN A 85 -5.398 -5.878 1.154 1.00 0.27 H new ATOM 0 HB3 ASN A 85 -4.301 -7.128 1.706 1.00 0.27 H new ATOM 0 HD21 ASN A 85 -4.806 -3.705 3.941 1.00 0.31 H new ATOM 0 HD22 ASN A 85 -5.117 -3.685 2.202 1.00 0.31 H new ATOM 946 N GLN A 86 -3.818 -6.927 -1.383 1.00 0.23 N ATOM 947 CA GLN A 86 -3.594 -7.865 -2.461 1.00 0.26 C ATOM 948 C GLN A 86 -2.445 -7.469 -3.407 1.00 0.27 C ATOM 949 O GLN A 86 -1.802 -8.342 -3.986 1.00 0.39 O ATOM 950 CB GLN A 86 -4.914 -7.891 -3.229 1.00 0.35 C ATOM 951 CG GLN A 86 -6.028 -8.773 -2.636 1.00 1.40 C ATOM 952 CD GLN A 86 -5.589 -10.138 -2.114 1.00 2.03 C ATOM 953 OE1 GLN A 86 -5.603 -10.393 -0.914 1.00 3.44 O ATOM 954 NE2 GLN A 86 -5.171 -11.055 -2.956 1.00 1.89 N ATOM 0 H GLN A 86 -4.728 -6.471 -1.440 1.00 0.23 H new ATOM 0 HA GLN A 86 -3.297 -8.832 -2.056 1.00 0.26 H new ATOM 0 HB2 GLN A 86 -5.288 -6.870 -3.302 1.00 0.35 H new ATOM 0 HB3 GLN A 86 -4.713 -8.230 -4.245 1.00 0.35 H new ATOM 0 HG2 GLN A 86 -6.501 -8.228 -1.819 1.00 1.40 H new ATOM 0 HG3 GLN A 86 -6.790 -8.925 -3.400 1.00 1.40 H new ATOM 0 HE21 GLN A 86 -5.153 -10.858 -3.957 1.00 1.89 H new ATOM 0 HE22 GLN A 86 -4.864 -11.964 -2.609 1.00 1.89 H new ATOM 963 N ALA A 87 -2.154 -6.172 -3.538 1.00 0.22 N ATOM 964 CA ALA A 87 -1.160 -5.612 -4.456 1.00 0.21 C ATOM 965 C ALA A 87 0.270 -6.084 -4.150 1.00 0.28 C ATOM 966 O ALA A 87 1.075 -6.225 -5.066 1.00 0.48 O ATOM 967 CB ALA A 87 -1.259 -4.086 -4.377 1.00 0.24 C ATOM 0 H ALA A 87 -2.624 -5.455 -2.985 1.00 0.22 H new ATOM 0 HA ALA A 87 -1.375 -5.965 -5.465 1.00 0.21 H new ATOM 0 HB1 ALA A 87 -0.529 -3.639 -5.051 1.00 0.24 H new ATOM 0 HB2 ALA A 87 -2.261 -3.771 -4.667 1.00 0.24 H new ATOM 0 HB3 ALA A 87 -1.057 -3.761 -3.356 1.00 0.24 H new ATOM 973 N LEU A 88 0.583 -6.375 -2.884 1.00 0.22 N ATOM 974 CA LEU A 88 1.889 -6.897 -2.467 1.00 0.26 C ATOM 975 C LEU A 88 1.849 -8.239 -1.744 1.00 0.26 C ATOM 976 O LEU A 88 2.907 -8.844 -1.597 1.00 0.38 O ATOM 977 CB LEU A 88 2.689 -5.806 -1.748 1.00 0.32 C ATOM 978 CG LEU A 88 2.378 -5.449 -0.276 1.00 0.34 C ATOM 979 CD1 LEU A 88 0.896 -5.336 0.066 1.00 0.40 C ATOM 980 CD2 LEU A 88 3.051 -6.418 0.688 1.00 0.31 C ATOM 0 H LEU A 88 -0.071 -6.254 -2.110 1.00 0.22 H new ATOM 0 HA LEU A 88 2.433 -7.156 -3.376 1.00 0.26 H new ATOM 0 HB2 LEU A 88 3.739 -6.093 -1.795 1.00 0.32 H new ATOM 0 HB3 LEU A 88 2.582 -4.891 -2.331 1.00 0.32 H new ATOM 0 HG LEU A 88 2.793 -4.448 -0.156 1.00 0.34 H new ATOM 0 HD11 LEU A 88 0.784 -5.083 1.120 1.00 0.40 H new ATOM 0 HD12 LEU A 88 0.440 -4.557 -0.545 1.00 0.40 H new ATOM 0 HD13 LEU A 88 0.403 -6.288 -0.133 1.00 0.40 H new ATOM 0 HD21 LEU A 88 2.811 -6.137 1.713 1.00 0.31 H new ATOM 0 HD22 LEU A 88 2.693 -7.430 0.496 1.00 0.31 H new ATOM 0 HD23 LEU A 88 4.131 -6.382 0.545 1.00 0.31 H new ATOM 992 N LYS A 89 0.657 -8.750 -1.398 1.00 0.26 N ATOM 993 CA LYS A 89 0.452 -10.056 -0.766 1.00 0.31 C ATOM 994 C LYS A 89 1.279 -11.158 -1.407 1.00 0.41 C ATOM 995 O LYS A 89 1.825 -12.033 -0.735 1.00 0.53 O ATOM 996 CB LYS A 89 -1.033 -10.412 -0.837 1.00 0.34 C ATOM 997 CG LYS A 89 -1.236 -11.869 -0.407 1.00 0.46 C ATOM 998 CD LYS A 89 -2.701 -12.194 -0.175 1.00 0.74 C ATOM 999 CE LYS A 89 -3.259 -11.571 1.107 1.00 1.84 C ATOM 1000 NZ LYS A 89 -4.674 -11.951 1.315 1.00 2.02 N ATOM 0 H LYS A 89 -0.216 -8.247 -1.557 1.00 0.26 H new ATOM 0 HA LYS A 89 0.783 -9.979 0.270 1.00 0.31 H new ATOM 0 HB2 LYS A 89 -1.607 -9.749 -0.190 1.00 0.34 H new ATOM 0 HB3 LYS A 89 -1.403 -10.267 -1.852 1.00 0.34 H new ATOM 0 HG2 LYS A 89 -0.834 -12.532 -1.173 1.00 0.46 H new ATOM 0 HG3 LYS A 89 -0.673 -12.059 0.507 1.00 0.46 H new ATOM 0 HD2 LYS A 89 -3.284 -11.842 -1.026 1.00 0.74 H new ATOM 0 HD3 LYS A 89 -2.824 -13.276 -0.129 1.00 0.74 H new ATOM 0 HE2 LYS A 89 -2.664 -11.895 1.961 1.00 1.84 H new ATOM 0 HE3 LYS A 89 -3.175 -10.486 1.053 1.00 1.84 H new ATOM 0 HZ1 LYS A 89 -4.985 -11.629 2.254 1.00 2.02 H new ATOM 0 HZ2 LYS A 89 -5.264 -11.506 0.583 1.00 2.02 H new ATOM 0 HZ3 LYS A 89 -4.768 -12.985 1.255 1.00 2.02 H new ATOM 1014 N GLU A 90 1.306 -11.159 -2.733 1.00 0.47 N ATOM 1015 CA GLU A 90 1.763 -12.274 -3.515 1.00 0.72 C ATOM 1016 C GLU A 90 3.299 -12.246 -3.712 1.00 0.89 C ATOM 1017 O GLU A 90 3.888 -13.044 -4.446 1.00 1.36 O ATOM 1018 CB GLU A 90 0.947 -12.242 -4.799 1.00 0.91 C ATOM 1019 CG GLU A 90 -0.574 -12.301 -4.555 1.00 1.44 C ATOM 1020 CD GLU A 90 -1.335 -12.620 -5.842 1.00 1.54 C ATOM 1021 OE1 GLU A 90 -1.422 -13.818 -6.207 1.00 1.96 O ATOM 1022 OE2 GLU A 90 -1.817 -11.669 -6.506 1.00 2.45 O ATOM 0 H GLU A 90 1.003 -10.364 -3.295 1.00 0.47 H new ATOM 0 HA GLU A 90 1.602 -13.229 -3.015 1.00 0.72 H new ATOM 0 HB2 GLU A 90 1.185 -11.332 -5.350 1.00 0.91 H new ATOM 0 HB3 GLU A 90 1.240 -13.082 -5.429 1.00 0.91 H new ATOM 0 HG2 GLU A 90 -0.794 -13.059 -3.803 1.00 1.44 H new ATOM 0 HG3 GLU A 90 -0.917 -11.347 -4.155 1.00 1.44 H new ATOM 1029 N GLU A 91 3.941 -11.293 -3.037 1.00 0.64 N ATOM 1030 CA GLU A 91 5.354 -10.949 -3.023 1.00 0.80 C ATOM 1031 C GLU A 91 5.851 -10.991 -1.561 1.00 0.81 C ATOM 1032 O GLU A 91 6.713 -11.813 -1.241 1.00 0.95 O ATOM 1033 CB GLU A 91 5.439 -9.576 -3.716 1.00 0.96 C ATOM 1034 CG GLU A 91 6.783 -8.864 -3.758 1.00 0.71 C ATOM 1035 CD GLU A 91 7.774 -9.509 -4.740 1.00 1.59 C ATOM 1036 OE1 GLU A 91 7.843 -9.078 -5.915 1.00 2.36 O ATOM 1037 OE2 GLU A 91 8.522 -10.438 -4.350 1.00 2.98 O ATOM 0 H GLU A 91 3.418 -10.675 -2.417 1.00 0.64 H new ATOM 0 HA GLU A 91 6.007 -11.638 -3.558 1.00 0.80 H new ATOM 0 HB2 GLU A 91 5.099 -9.702 -4.744 1.00 0.96 H new ATOM 0 HB3 GLU A 91 4.728 -8.912 -3.224 1.00 0.96 H new ATOM 0 HG2 GLU A 91 6.627 -7.822 -4.039 1.00 0.71 H new ATOM 0 HG3 GLU A 91 7.219 -8.863 -2.759 1.00 0.71 H new ATOM 1044 N ILE A 92 5.222 -10.229 -0.654 1.00 0.76 N ATOM 1045 CA ILE A 92 5.373 -10.267 0.812 1.00 0.81 C ATOM 1046 C ILE A 92 3.983 -10.436 1.453 1.00 0.76 C ATOM 1047 O ILE A 92 3.067 -9.700 1.109 1.00 0.99 O ATOM 1048 CB ILE A 92 5.979 -8.942 1.336 1.00 0.80 C ATOM 1049 CG1 ILE A 92 6.998 -8.249 0.403 1.00 1.17 C ATOM 1050 CG2 ILE A 92 6.544 -9.144 2.751 1.00 1.09 C ATOM 1051 CD1 ILE A 92 8.356 -8.944 0.248 1.00 1.94 C ATOM 0 H ILE A 92 4.548 -9.521 -0.943 1.00 0.76 H new ATOM 0 HA ILE A 92 6.032 -11.096 1.070 1.00 0.81 H new ATOM 0 HB ILE A 92 5.148 -8.237 1.364 1.00 0.80 H new ATOM 0 HG12 ILE A 92 6.548 -8.153 -0.585 1.00 1.17 H new ATOM 0 HG13 ILE A 92 7.171 -7.239 0.774 1.00 1.17 H new ATOM 0 HG21 ILE A 92 6.968 -8.206 3.111 1.00 1.09 H new ATOM 0 HG22 ILE A 92 5.744 -9.461 3.420 1.00 1.09 H new ATOM 0 HG23 ILE A 92 7.321 -9.908 2.727 1.00 1.09 H new ATOM 0 HD11 ILE A 92 8.985 -8.366 -0.429 1.00 1.94 H new ATOM 0 HD12 ILE A 92 8.841 -9.016 1.221 1.00 1.94 H new ATOM 0 HD13 ILE A 92 8.208 -9.944 -0.159 1.00 1.94 H new ATOM 1063 N LYS A 93 3.783 -11.340 2.417 1.00 0.65 N ATOM 1064 CA LYS A 93 2.428 -11.598 2.955 1.00 0.63 C ATOM 1065 C LYS A 93 2.023 -10.787 4.199 1.00 0.66 C ATOM 1066 O LYS A 93 0.864 -10.845 4.604 1.00 0.64 O ATOM 1067 CB LYS A 93 2.259 -13.090 3.243 1.00 0.80 C ATOM 1068 CG LYS A 93 2.339 -14.037 2.036 1.00 1.56 C ATOM 1069 CD LYS A 93 2.134 -15.479 2.524 1.00 1.45 C ATOM 1070 CE LYS A 93 2.130 -16.501 1.380 1.00 2.36 C ATOM 1071 NZ LYS A 93 1.856 -17.861 1.902 1.00 2.63 N ATOM 0 H LYS A 93 4.523 -11.901 2.840 1.00 0.65 H new ATOM 0 HA LYS A 93 1.755 -11.257 2.168 1.00 0.63 H new ATOM 0 HB2 LYS A 93 3.024 -13.387 3.960 1.00 0.80 H new ATOM 0 HB3 LYS A 93 1.294 -13.236 3.727 1.00 0.80 H new ATOM 0 HG2 LYS A 93 1.578 -13.776 1.300 1.00 1.56 H new ATOM 0 HG3 LYS A 93 3.306 -13.939 1.543 1.00 1.56 H new ATOM 0 HD2 LYS A 93 2.924 -15.734 3.230 1.00 1.45 H new ATOM 0 HD3 LYS A 93 1.190 -15.543 3.065 1.00 1.45 H new ATOM 0 HE2 LYS A 93 1.374 -16.228 0.643 1.00 2.36 H new ATOM 0 HE3 LYS A 93 3.093 -16.488 0.869 1.00 2.36 H new ATOM 0 HZ1 LYS A 93 1.857 -18.541 1.115 1.00 2.63 H new ATOM 0 HZ2 LYS A 93 2.592 -18.124 2.588 1.00 2.63 H new ATOM 0 HZ3 LYS A 93 0.927 -17.873 2.369 1.00 2.63 H new ATOM 1085 N GLU A 94 2.939 -10.080 4.855 1.00 0.80 N ATOM 1086 CA GLU A 94 2.897 -9.720 6.274 1.00 0.81 C ATOM 1087 C GLU A 94 1.987 -8.540 6.690 1.00 0.61 C ATOM 1088 O GLU A 94 2.311 -7.794 7.618 1.00 0.64 O ATOM 1089 CB GLU A 94 4.368 -9.547 6.684 1.00 1.12 C ATOM 1090 CG GLU A 94 4.977 -10.802 7.314 1.00 1.43 C ATOM 1091 CD GLU A 94 4.812 -12.055 6.450 1.00 1.93 C ATOM 1092 OE1 GLU A 94 5.650 -12.269 5.541 1.00 2.76 O ATOM 1093 OE2 GLU A 94 3.862 -12.839 6.699 1.00 3.05 O ATOM 0 H GLU A 94 3.774 -9.723 4.390 1.00 0.80 H new ATOM 0 HA GLU A 94 2.394 -10.517 6.822 1.00 0.81 H new ATOM 0 HB2 GLU A 94 4.952 -9.271 5.806 1.00 1.12 H new ATOM 0 HB3 GLU A 94 4.445 -8.721 7.391 1.00 1.12 H new ATOM 0 HG2 GLU A 94 6.038 -10.631 7.495 1.00 1.43 H new ATOM 0 HG3 GLU A 94 4.512 -10.975 8.285 1.00 1.43 H new ATOM 1100 N MET A 95 0.815 -8.374 6.066 1.00 0.62 N ATOM 1101 CA MET A 95 -0.106 -7.243 6.288 1.00 0.58 C ATOM 1102 C MET A 95 -0.721 -7.129 7.702 1.00 0.57 C ATOM 1103 O MET A 95 -1.573 -6.265 7.935 1.00 0.78 O ATOM 1104 CB MET A 95 -1.183 -7.163 5.191 1.00 0.64 C ATOM 1105 CG MET A 95 -0.636 -6.792 3.803 1.00 0.76 C ATOM 1106 SD MET A 95 0.267 -8.075 2.896 1.00 1.13 S ATOM 1107 CE MET A 95 -1.068 -9.268 2.620 1.00 1.32 C ATOM 0 H MET A 95 0.468 -9.038 5.374 1.00 0.62 H new ATOM 0 HA MET A 95 0.540 -6.368 6.218 1.00 0.58 H new ATOM 0 HB2 MET A 95 -1.691 -8.125 5.125 1.00 0.64 H new ATOM 0 HB3 MET A 95 -1.931 -6.427 5.484 1.00 0.64 H new ATOM 0 HG2 MET A 95 -1.474 -6.469 3.185 1.00 0.76 H new ATOM 0 HG3 MET A 95 0.024 -5.933 3.919 1.00 0.76 H new ATOM 0 HE1 MET A 95 -0.714 -10.065 1.966 1.00 1.32 H new ATOM 0 HE2 MET A 95 -1.379 -9.693 3.574 1.00 1.32 H new ATOM 0 HE3 MET A 95 -1.915 -8.765 2.154 1.00 1.32 H new ATOM 1117 N HIS A 96 -0.256 -7.915 8.676 1.00 0.50 N ATOM 1118 CA HIS A 96 -0.455 -7.614 10.102 1.00 0.50 C ATOM 1119 C HIS A 96 0.275 -6.324 10.522 1.00 0.50 C ATOM 1120 O HIS A 96 -0.258 -5.504 11.277 1.00 0.86 O ATOM 1121 CB HIS A 96 0.000 -8.818 10.943 1.00 0.57 C ATOM 1122 CG HIS A 96 0.167 -8.499 12.408 1.00 1.65 C ATOM 1123 ND1 HIS A 96 -0.832 -8.172 13.293 1.00 3.24 N ATOM 1124 CD2 HIS A 96 1.353 -8.360 13.076 1.00 2.19 C ATOM 1125 CE1 HIS A 96 -0.266 -7.834 14.461 1.00 4.37 C ATOM 1126 NE2 HIS A 96 1.076 -7.915 14.378 1.00 3.77 N ATOM 0 H HIS A 96 0.266 -8.774 8.504 1.00 0.50 H new ATOM 0 HA HIS A 96 -1.516 -7.438 10.278 1.00 0.50 H new ATOM 0 HB2 HIS A 96 -0.727 -9.622 10.835 1.00 0.57 H new ATOM 0 HB3 HIS A 96 0.946 -9.189 10.550 1.00 0.57 H new ATOM 0 HD2 HIS A 96 2.334 -8.559 12.671 1.00 2.19 H new ATOM 0 HE1 HIS A 96 -0.811 -7.538 15.345 1.00 4.37 H new ATOM 0 HE2 HIS A 96 1.752 -7.698 15.110 1.00 3.77 H new ATOM 1134 N GLY A 97 1.475 -6.136 9.975 1.00 0.33 N ATOM 1135 CA GLY A 97 2.382 -5.012 10.233 1.00 0.42 C ATOM 1136 C GLY A 97 2.094 -3.771 9.385 1.00 0.32 C ATOM 1137 O GLY A 97 2.557 -2.676 9.703 1.00 0.42 O ATOM 0 H GLY A 97 1.864 -6.798 9.303 1.00 0.33 H new ATOM 0 HA2 GLY A 97 2.318 -4.742 11.287 1.00 0.42 H new ATOM 0 HA3 GLY A 97 3.406 -5.336 10.048 1.00 0.42 H new ATOM 1141 N LEU A 98 1.347 -3.924 8.293 1.00 0.30 N ATOM 1142 CA LEU A 98 1.157 -2.871 7.296 1.00 0.34 C ATOM 1143 C LEU A 98 -0.015 -1.951 7.641 1.00 0.39 C ATOM 1144 O LEU A 98 -1.171 -2.370 7.714 1.00 0.75 O ATOM 1145 CB LEU A 98 1.113 -3.436 5.878 1.00 0.50 C ATOM 1146 CG LEU A 98 2.550 -3.751 5.418 1.00 0.67 C ATOM 1147 CD1 LEU A 98 3.133 -5.074 5.879 1.00 1.71 C ATOM 1148 CD2 LEU A 98 2.612 -3.700 3.914 1.00 1.02 C ATOM 0 H LEU A 98 0.853 -4.789 8.073 1.00 0.30 H new ATOM 0 HA LEU A 98 2.035 -2.226 7.324 1.00 0.34 H new ATOM 0 HB2 LEU A 98 0.503 -4.339 5.851 1.00 0.50 H new ATOM 0 HB3 LEU A 98 0.650 -2.718 5.201 1.00 0.50 H new ATOM 0 HG LEU A 98 3.162 -2.986 5.896 1.00 0.67 H new ATOM 0 HD11 LEU A 98 4.146 -5.180 5.492 1.00 1.71 H new ATOM 0 HD12 LEU A 98 3.156 -5.101 6.968 1.00 1.71 H new ATOM 0 HD13 LEU A 98 2.516 -5.892 5.509 1.00 1.71 H new ATOM 0 HD21 LEU A 98 3.627 -3.922 3.584 1.00 1.02 H new ATOM 0 HD22 LEU A 98 1.925 -4.436 3.496 1.00 1.02 H new ATOM 0 HD23 LEU A 98 2.329 -2.705 3.572 1.00 1.02 H new ATOM 1160 N ARG A 99 0.327 -0.679 7.824 1.00 0.30 N ATOM 1161 CA ARG A 99 -0.546 0.431 8.213 1.00 0.30 C ATOM 1162 C ARG A 99 -0.968 1.220 6.973 1.00 0.29 C ATOM 1163 O ARG A 99 -0.169 1.983 6.429 1.00 0.32 O ATOM 1164 CB ARG A 99 0.200 1.278 9.245 1.00 0.31 C ATOM 1165 CG ARG A 99 -0.837 2.079 10.031 1.00 0.41 C ATOM 1166 CD ARG A 99 -0.179 3.087 10.956 1.00 0.53 C ATOM 1167 NE ARG A 99 0.690 2.459 11.968 1.00 2.14 N ATOM 1168 CZ ARG A 99 1.873 2.888 12.367 1.00 3.12 C ATOM 1169 NH1 ARG A 99 2.384 4.017 11.964 1.00 2.76 N ATOM 1170 NH2 ARG A 99 2.574 2.181 13.199 1.00 4.87 N ATOM 0 H ARG A 99 1.291 -0.372 7.696 1.00 0.30 H new ATOM 0 HA ARG A 99 -1.468 0.075 8.672 1.00 0.30 H new ATOM 0 HB2 ARG A 99 0.779 0.642 9.915 1.00 0.31 H new ATOM 0 HB3 ARG A 99 0.905 1.947 8.752 1.00 0.31 H new ATOM 0 HG2 ARG A 99 -1.499 2.598 9.338 1.00 0.41 H new ATOM 0 HG3 ARG A 99 -1.457 1.399 10.615 1.00 0.41 H new ATOM 0 HD2 ARG A 99 0.410 3.786 10.362 1.00 0.53 H new ATOM 0 HD3 ARG A 99 -0.952 3.669 11.459 1.00 0.53 H new ATOM 0 HE ARG A 99 0.341 1.606 12.405 1.00 2.14 H new ATOM 0 HH11 ARG A 99 1.866 4.608 11.314 1.00 2.76 H new ATOM 0 HH12 ARG A 99 3.302 4.309 12.298 1.00 2.76 H new ATOM 0 HH21 ARG A 99 2.211 1.293 13.545 1.00 4.87 H new ATOM 0 HH22 ARG A 99 3.488 2.513 13.507 1.00 4.87 H new ATOM 1184 N ILE A 100 -2.196 1.002 6.499 1.00 0.26 N ATOM 1185 CA ILE A 100 -2.660 1.510 5.197 1.00 0.21 C ATOM 1186 C ILE A 100 -3.722 2.585 5.321 1.00 0.22 C ATOM 1187 O ILE A 100 -4.582 2.602 6.201 1.00 0.28 O ATOM 1188 CB ILE A 100 -3.068 0.371 4.218 1.00 0.21 C ATOM 1189 CG1 ILE A 100 -2.110 -0.836 4.308 1.00 0.32 C ATOM 1190 CG2 ILE A 100 -3.196 0.894 2.772 1.00 0.28 C ATOM 1191 CD1 ILE A 100 -2.349 -1.912 3.247 1.00 0.43 C ATOM 0 H ILE A 100 -2.902 0.467 7.005 1.00 0.26 H new ATOM 0 HA ILE A 100 -1.796 2.000 4.748 1.00 0.21 H new ATOM 0 HB ILE A 100 -4.052 0.016 4.525 1.00 0.21 H new ATOM 0 HG12 ILE A 100 -1.084 -0.478 4.220 1.00 0.32 H new ATOM 0 HG13 ILE A 100 -2.206 -1.288 5.295 1.00 0.32 H new ATOM 0 HG21 ILE A 100 -3.482 0.075 2.113 1.00 0.28 H new ATOM 0 HG22 ILE A 100 -3.957 1.674 2.733 1.00 0.28 H new ATOM 0 HG23 ILE A 100 -2.240 1.304 2.447 1.00 0.28 H new ATOM 0 HD11 ILE A 100 -1.633 -2.723 3.383 1.00 0.43 H new ATOM 0 HD12 ILE A 100 -3.362 -2.302 3.346 1.00 0.43 H new ATOM 0 HD13 ILE A 100 -2.222 -1.479 2.255 1.00 0.43 H new ATOM 1203 N PHE A 101 -3.589 3.509 4.385 1.00 0.21 N ATOM 1204 CA PHE A 101 -4.299 4.752 4.280 1.00 0.21 C ATOM 1205 C PHE A 101 -4.721 4.935 2.816 1.00 0.21 C ATOM 1206 O PHE A 101 -3.900 4.837 1.902 1.00 0.34 O ATOM 1207 CB PHE A 101 -3.299 5.804 4.736 1.00 0.26 C ATOM 1208 CG PHE A 101 -2.873 5.734 6.188 1.00 0.32 C ATOM 1209 CD1 PHE A 101 -1.695 5.048 6.532 1.00 1.76 C ATOM 1210 CD2 PHE A 101 -3.634 6.361 7.191 1.00 1.80 C ATOM 1211 CE1 PHE A 101 -1.275 4.988 7.867 1.00 1.78 C ATOM 1212 CE2 PHE A 101 -3.207 6.311 8.531 1.00 1.84 C ATOM 1213 CZ PHE A 101 -2.023 5.630 8.870 1.00 0.59 C ATOM 0 H PHE A 101 -2.924 3.390 3.621 1.00 0.21 H new ATOM 0 HA PHE A 101 -5.206 4.809 4.881 1.00 0.21 H new ATOM 0 HB2 PHE A 101 -2.408 5.723 4.113 1.00 0.26 H new ATOM 0 HB3 PHE A 101 -3.729 6.789 4.552 1.00 0.26 H new ATOM 0 HD1 PHE A 101 -1.111 4.565 5.763 1.00 1.76 H new ATOM 0 HD2 PHE A 101 -4.545 6.880 6.933 1.00 1.80 H new ATOM 0 HE1 PHE A 101 -0.376 4.448 8.126 1.00 1.78 H new ATOM 0 HE2 PHE A 101 -3.789 6.796 9.301 1.00 1.84 H new ATOM 0 HZ PHE A 101 -1.690 5.601 9.897 1.00 0.59 H new ATOM 1223 N THR A 102 -6.010 5.150 2.587 1.00 0.18 N ATOM 1224 CA THR A 102 -6.657 5.177 1.267 1.00 0.22 C ATOM 1225 C THR A 102 -7.761 6.206 1.260 1.00 0.28 C ATOM 1226 O THR A 102 -8.385 6.508 2.281 1.00 0.32 O ATOM 1227 CB THR A 102 -7.327 3.833 0.923 1.00 0.29 C ATOM 1228 OG1 THR A 102 -8.175 3.388 1.966 1.00 0.28 O ATOM 1229 CG2 THR A 102 -6.314 2.726 0.675 1.00 0.40 C ATOM 0 H THR A 102 -6.669 5.319 3.347 1.00 0.18 H new ATOM 0 HA THR A 102 -5.873 5.402 0.544 1.00 0.22 H new ATOM 0 HB THR A 102 -7.899 4.026 0.015 1.00 0.29 H new ATOM 0 HG1 THR A 102 -9.111 3.504 1.699 1.00 0.28 H new ATOM 0 HG21 THR A 102 -6.838 1.800 0.437 1.00 0.40 H new ATOM 0 HG22 THR A 102 -5.669 3.003 -0.159 1.00 0.40 H new ATOM 0 HG23 THR A 102 -5.708 2.580 1.569 1.00 0.40 H new ATOM 1237 N SER A 103 -8.029 6.705 0.068 1.00 0.37 N ATOM 1238 CA SER A 103 -9.096 7.649 -0.204 1.00 0.45 C ATOM 1239 C SER A 103 -9.372 7.683 -1.706 1.00 0.43 C ATOM 1240 O SER A 103 -8.674 7.048 -2.497 1.00 0.34 O ATOM 1241 CB SER A 103 -8.718 9.035 0.350 1.00 0.51 C ATOM 1242 OG SER A 103 -7.327 9.313 0.365 1.00 0.71 O ATOM 0 H SER A 103 -7.493 6.457 -0.764 1.00 0.37 H new ATOM 0 HA SER A 103 -10.013 7.338 0.296 1.00 0.45 H new ATOM 0 HB2 SER A 103 -9.220 9.798 -0.246 1.00 0.51 H new ATOM 0 HB3 SER A 103 -9.102 9.121 1.367 1.00 0.51 H new ATOM 0 HG SER A 103 -7.177 10.210 0.729 1.00 0.71 H new ATOM 1248 N VAL A 104 -10.383 8.429 -2.126 1.00 0.55 N ATOM 1249 CA VAL A 104 -10.649 8.713 -3.539 1.00 0.41 C ATOM 1250 C VAL A 104 -10.667 10.227 -3.762 1.00 0.48 C ATOM 1251 O VAL A 104 -11.150 10.975 -2.905 1.00 0.64 O ATOM 1252 CB VAL A 104 -11.907 7.963 -4.015 1.00 0.38 C ATOM 1253 CG1 VAL A 104 -13.152 8.211 -3.189 1.00 0.45 C ATOM 1254 CG2 VAL A 104 -12.259 8.223 -5.472 1.00 0.37 C ATOM 0 H VAL A 104 -11.054 8.862 -1.491 1.00 0.55 H new ATOM 0 HA VAL A 104 -9.847 8.331 -4.170 1.00 0.41 H new ATOM 0 HB VAL A 104 -11.608 6.923 -3.884 1.00 0.38 H new ATOM 0 HG11 VAL A 104 -13.983 7.640 -3.603 1.00 0.45 H new ATOM 0 HG12 VAL A 104 -12.974 7.899 -2.160 1.00 0.45 H new ATOM 0 HG13 VAL A 104 -13.396 9.273 -3.209 1.00 0.45 H new ATOM 0 HG21 VAL A 104 -13.155 7.662 -5.736 1.00 0.37 H new ATOM 0 HG22 VAL A 104 -12.442 9.288 -5.618 1.00 0.37 H new ATOM 0 HG23 VAL A 104 -11.433 7.906 -6.108 1.00 0.37 H new ATOM 1264 N PRO A 105 -10.095 10.722 -4.871 1.00 0.55 N ATOM 1265 CA PRO A 105 -10.185 12.117 -5.256 1.00 0.71 C ATOM 1266 C PRO A 105 -11.536 12.345 -5.941 1.00 0.74 C ATOM 1267 O PRO A 105 -11.924 11.646 -6.880 1.00 0.75 O ATOM 1268 CB PRO A 105 -8.956 12.329 -6.142 1.00 0.87 C ATOM 1269 CG PRO A 105 -8.844 11.005 -6.887 1.00 0.65 C ATOM 1270 CD PRO A 105 -9.339 9.988 -5.876 1.00 0.53 C ATOM 0 HA PRO A 105 -10.167 12.840 -4.441 1.00 0.71 H new ATOM 0 HB2 PRO A 105 -9.090 13.167 -6.825 1.00 0.87 H new ATOM 0 HB3 PRO A 105 -8.063 12.538 -5.552 1.00 0.87 H new ATOM 0 HG2 PRO A 105 -9.452 11.001 -7.792 1.00 0.65 H new ATOM 0 HG3 PRO A 105 -7.818 10.801 -7.192 1.00 0.65 H new ATOM 0 HD2 PRO A 105 -9.965 9.238 -6.358 1.00 0.53 H new ATOM 0 HD3 PRO A 105 -8.502 9.459 -5.419 1.00 0.53 H new