USER MOD reduce.3.24.130724 H: found=0, std=0, add=628, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 630 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 Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 88:sc= 0.605 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.244 F(o=-1.3,f=-0.24) USER MOD Single : A 13 MET CE :methyl 154:sc= -0.257 (180deg=-1.06) USER MOD Single : A 20 CYS SG : rot -110:sc= -3.09! USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 2:sc= 0.426 USER MOD Single : A 29 ASN : amide:sc= 0.129 K(o=0.13,f=-3.5!) USER MOD Single : A 30 MET CE :methyl -165:sc= -0.0988 (180deg=-0.466) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 42 HIS : no HD1:sc= -0.0474 X(o=-0.047,f=-0.0056) USER MOD Single : A 43 MET CE :methyl 139:sc= -0.38 (180deg=-1.51!) USER MOD Single : A 76 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 86 THR OG1 : rot 56:sc= 0.0798 USER MOD Single : A 87 SER OG : rot 72:sc= 1.25 USER MOD Single : A 88 MET CE :methyl -153:sc= 0 (180deg=-0.000664) USER MOD Single : A 91 GLN :FLIP amide:sc=-0.00473 F(o=-0.96,f=-0.0047) USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 94 GLN : amide:sc= -1.02 K(o=-1,f=-5.8!) USER MOD Single : A 97 GLN :FLIP amide:sc= -0.0113 F(o=-1.1,f=-0.011) USER MOD Single : A 102 THR OG1 : rot 152:sc= -1.63! USER MOD Single : A 103 ASN :FLIP amide:sc= -0.129 F(o=-1.2!,f=-0.13) USER MOD Single : A 104 ASN :FLIP amide:sc= -4.59! C(o=-6.3!,f=-4.6!) USER MOD Single : A 105 ASN : amide:sc= 0.989 K(o=0.99,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 15 N ILE A 2 -46.157 5.586 3.707 1.00 5.46 N ATOM 16 CA ILE A 2 -44.892 5.296 3.041 1.00 4.94 C ATOM 17 C ILE A 2 -43.858 6.350 3.419 1.00 4.60 C ATOM 18 O ILE A 2 -43.562 7.253 2.633 1.00 4.72 O ATOM 19 CB ILE A 2 -45.016 5.230 1.498 1.00 4.98 C ATOM 20 CG1 ILE A 2 -46.110 4.255 1.065 1.00 5.40 C ATOM 21 CG2 ILE A 2 -43.688 4.818 0.886 1.00 4.52 C ATOM 22 CD1 ILE A 2 -47.433 4.913 0.758 1.00 5.69 C ATOM 0 HA ILE A 2 -44.579 4.309 3.380 1.00 4.94 H new ATOM 0 HB ILE A 2 -45.289 6.224 1.143 1.00 4.98 H new ATOM 0 HG12 ILE A 2 -45.771 3.714 0.181 1.00 5.40 H new ATOM 0 HG13 ILE A 2 -46.257 3.517 1.853 1.00 5.40 H new ATOM 0 HG21 ILE A 2 -43.785 4.774 -0.199 1.00 4.52 H new ATOM 0 HG22 ILE A 2 -42.923 5.547 1.153 1.00 4.52 H new ATOM 0 HG23 ILE A 2 -43.402 3.837 1.264 1.00 4.52 H new ATOM 0 HD11 ILE A 2 -48.156 4.154 0.458 1.00 5.69 H new ATOM 0 HD12 ILE A 2 -47.797 5.430 1.646 1.00 5.69 H new ATOM 0 HD13 ILE A 2 -47.303 5.630 -0.052 1.00 5.69 H new ATOM 34 N ASP A 3 -43.344 6.257 4.639 1.00 4.29 N ATOM 35 CA ASP A 3 -42.365 7.221 5.123 1.00 4.07 C ATOM 36 C ASP A 3 -41.096 7.151 4.296 1.00 3.76 C ATOM 37 O ASP A 3 -40.236 6.295 4.516 1.00 3.50 O ATOM 38 CB ASP A 3 -42.038 6.990 6.599 1.00 3.99 C ATOM 39 CG ASP A 3 -43.232 7.224 7.499 1.00 4.25 C ATOM 40 OD1 ASP A 3 -43.844 8.311 7.422 1.00 4.60 O ATOM 41 OD2 ASP A 3 -43.572 6.316 8.283 1.00 4.39 O ATOM 0 H ASP A 3 -43.588 5.527 5.309 1.00 4.29 H new ATOM 0 HA ASP A 3 -42.803 8.214 5.022 1.00 4.07 H new ATOM 0 HB2 ASP A 3 -41.680 5.969 6.733 1.00 3.99 H new ATOM 0 HB3 ASP A 3 -41.227 7.654 6.897 1.00 3.99 H new ATOM 46 N GLU A 4 -40.992 8.055 3.333 1.00 3.88 N ATOM 47 CA GLU A 4 -39.854 8.104 2.435 1.00 3.72 C ATOM 48 C GLU A 4 -38.597 8.586 3.139 1.00 3.64 C ATOM 49 O GLU A 4 -37.518 8.585 2.553 1.00 3.58 O ATOM 50 CB GLU A 4 -40.174 8.962 1.221 1.00 4.04 C ATOM 51 CG GLU A 4 -40.902 8.180 0.142 1.00 4.23 C ATOM 52 CD GLU A 4 -41.711 9.064 -0.782 1.00 4.68 C ATOM 53 OE1 GLU A 4 -42.898 9.310 -0.487 1.00 5.13 O ATOM 54 OE2 GLU A 4 -41.168 9.512 -1.809 1.00 4.67 O ATOM 0 H GLU A 4 -41.694 8.773 3.155 1.00 3.88 H new ATOM 0 HA GLU A 4 -39.653 7.088 2.094 1.00 3.72 H new ATOM 0 HB2 GLU A 4 -40.786 9.810 1.529 1.00 4.04 H new ATOM 0 HB3 GLU A 4 -39.249 9.368 0.811 1.00 4.04 H new ATOM 0 HG2 GLU A 4 -40.176 7.618 -0.445 1.00 4.23 H new ATOM 0 HG3 GLU A 4 -41.564 7.452 0.612 1.00 4.23 H new ATOM 61 N SER A 5 -38.731 8.989 4.396 1.00 3.76 N ATOM 62 CA SER A 5 -37.570 9.253 5.227 1.00 3.85 C ATOM 63 C SER A 5 -36.689 8.006 5.261 1.00 3.61 C ATOM 64 O SER A 5 -35.463 8.097 5.284 1.00 3.72 O ATOM 65 CB SER A 5 -38.001 9.638 6.647 1.00 4.10 C ATOM 66 OG SER A 5 -36.880 9.941 7.460 1.00 4.17 O ATOM 0 H SER A 5 -39.628 9.139 4.858 1.00 3.76 H new ATOM 0 HA SER A 5 -37.008 10.087 4.807 1.00 3.85 H new ATOM 0 HB2 SER A 5 -38.667 10.500 6.606 1.00 4.10 H new ATOM 0 HB3 SER A 5 -38.566 8.819 7.093 1.00 4.10 H new ATOM 0 HG SER A 5 -37.184 10.185 8.359 1.00 4.17 H new ATOM 72 N SER A 6 -37.335 6.842 5.223 1.00 3.37 N ATOM 73 CA SER A 6 -36.641 5.565 5.224 1.00 3.21 C ATOM 74 C SER A 6 -35.814 5.388 3.949 1.00 3.07 C ATOM 75 O SER A 6 -34.610 5.129 4.008 1.00 3.14 O ATOM 76 CB SER A 6 -37.664 4.435 5.349 1.00 3.12 C ATOM 77 OG SER A 6 -38.634 4.741 6.343 1.00 3.42 O ATOM 0 H SER A 6 -38.351 6.762 5.191 1.00 3.37 H new ATOM 0 HA SER A 6 -35.958 5.538 6.073 1.00 3.21 H new ATOM 0 HB2 SER A 6 -38.157 4.277 4.390 1.00 3.12 H new ATOM 0 HB3 SER A 6 -37.156 3.505 5.604 1.00 3.12 H new ATOM 0 HG SER A 6 -39.369 5.247 5.938 1.00 3.42 H new ATOM 83 N VAL A 7 -36.455 5.561 2.795 1.00 2.98 N ATOM 84 CA VAL A 7 -35.772 5.372 1.521 1.00 2.91 C ATOM 85 C VAL A 7 -34.736 6.461 1.282 1.00 3.12 C ATOM 86 O VAL A 7 -33.635 6.188 0.811 1.00 3.14 O ATOM 87 CB VAL A 7 -36.743 5.308 0.318 1.00 2.96 C ATOM 88 CG1 VAL A 7 -37.706 6.481 0.295 1.00 3.24 C ATOM 89 CG2 VAL A 7 -35.960 5.246 -0.982 1.00 2.98 C ATOM 0 H VAL A 7 -37.436 5.829 2.717 1.00 2.98 H new ATOM 0 HA VAL A 7 -35.273 4.406 1.594 1.00 2.91 H new ATOM 0 HB VAL A 7 -37.339 4.402 0.428 1.00 2.96 H new ATOM 0 HG11 VAL A 7 -38.367 6.392 -0.567 1.00 3.24 H new ATOM 0 HG12 VAL A 7 -38.300 6.482 1.209 1.00 3.24 H new ATOM 0 HG13 VAL A 7 -37.144 7.412 0.226 1.00 3.24 H new ATOM 0 HG21 VAL A 7 -36.653 5.201 -1.822 1.00 2.98 H new ATOM 0 HG22 VAL A 7 -35.336 6.135 -1.073 1.00 2.98 H new ATOM 0 HG23 VAL A 7 -35.329 4.357 -0.985 1.00 2.98 H new ATOM 99 N MET A 8 -35.090 7.691 1.614 1.00 3.37 N ATOM 100 CA MET A 8 -34.166 8.804 1.476 1.00 3.71 C ATOM 101 C MET A 8 -32.919 8.576 2.312 1.00 3.85 C ATOM 102 O MET A 8 -31.828 8.945 1.899 1.00 4.12 O ATOM 103 CB MET A 8 -34.831 10.128 1.849 1.00 4.00 C ATOM 104 CG MET A 8 -35.883 10.564 0.842 1.00 4.07 C ATOM 105 SD MET A 8 -36.525 12.220 1.157 1.00 4.46 S ATOM 106 CE MET A 8 -37.597 12.433 -0.263 1.00 5.17 C ATOM 0 H MET A 8 -36.008 7.944 1.980 1.00 3.37 H new ATOM 0 HA MET A 8 -33.872 8.862 0.428 1.00 3.71 H new ATOM 0 HB2 MET A 8 -35.293 10.033 2.832 1.00 4.00 H new ATOM 0 HB3 MET A 8 -34.068 10.902 1.929 1.00 4.00 H new ATOM 0 HG2 MET A 8 -35.453 10.532 -0.159 1.00 4.07 H new ATOM 0 HG3 MET A 8 -36.708 9.852 0.857 1.00 4.07 H new ATOM 0 HE1 MET A 8 -38.072 13.413 -0.217 1.00 5.17 H new ATOM 0 HE2 MET A 8 -37.009 12.358 -1.178 1.00 5.17 H new ATOM 0 HE3 MET A 8 -38.363 11.658 -0.260 1.00 5.17 H new ATOM 116 N GLN A 9 -33.080 7.946 3.474 1.00 3.77 N ATOM 117 CA GLN A 9 -31.935 7.579 4.300 1.00 4.01 C ATOM 118 C GLN A 9 -31.033 6.586 3.578 1.00 3.96 C ATOM 119 O GLN A 9 -29.811 6.716 3.622 1.00 4.33 O ATOM 120 CB GLN A 9 -32.377 7.008 5.649 1.00 4.00 C ATOM 121 CG GLN A 9 -32.693 8.078 6.685 1.00 4.36 C ATOM 122 CD GLN A 9 -31.484 8.933 7.026 1.00 4.96 C ATOM 123 OE1 GLN A 9 -30.300 8.341 6.980 1.00 5.38 O flip ATOM 124 NE2 GLN A 9 -31.612 10.113 7.344 1.00 5.37 N flip ATOM 0 H GLN A 9 -33.986 7.681 3.861 1.00 3.77 H new ATOM 0 HA GLN A 9 -31.367 8.491 4.487 1.00 4.01 H new ATOM 0 HB2 GLN A 9 -33.259 6.385 5.500 1.00 4.00 H new ATOM 0 HB3 GLN A 9 -31.591 6.359 6.036 1.00 4.00 H new ATOM 0 HG2 GLN A 9 -33.492 8.718 6.310 1.00 4.36 H new ATOM 0 HG3 GLN A 9 -33.065 7.602 7.592 1.00 4.36 H new ATOM 0 HE21 GLN A 9 -32.539 10.537 7.369 1.00 5.37 H new ATOM 0 HE22 GLN A 9 -30.791 10.669 7.583 1.00 5.37 H new ATOM 133 N LEU A 10 -31.629 5.598 2.911 1.00 3.56 N ATOM 134 CA LEU A 10 -30.846 4.659 2.106 1.00 3.52 C ATOM 135 C LEU A 10 -30.160 5.405 0.971 1.00 3.65 C ATOM 136 O LEU A 10 -28.985 5.195 0.683 1.00 3.90 O ATOM 137 CB LEU A 10 -31.712 3.570 1.471 1.00 3.15 C ATOM 138 CG LEU A 10 -32.761 2.901 2.345 1.00 3.03 C ATOM 139 CD1 LEU A 10 -33.368 1.746 1.584 1.00 2.85 C ATOM 140 CD2 LEU A 10 -32.177 2.415 3.662 1.00 3.23 C ATOM 0 H LEU A 10 -32.635 5.428 2.910 1.00 3.56 H new ATOM 0 HA LEU A 10 -30.127 4.195 2.782 1.00 3.52 H new ATOM 0 HB2 LEU A 10 -32.220 4.005 0.611 1.00 3.15 H new ATOM 0 HB3 LEU A 10 -31.048 2.794 1.090 1.00 3.15 H new ATOM 0 HG LEU A 10 -33.528 3.636 2.587 1.00 3.03 H new ATOM 0 HD11 LEU A 10 -34.122 1.259 2.202 1.00 2.85 H new ATOM 0 HD12 LEU A 10 -33.832 2.116 0.670 1.00 2.85 H new ATOM 0 HD13 LEU A 10 -32.588 1.028 1.330 1.00 2.85 H new ATOM 0 HD21 LEU A 10 -32.960 1.944 4.255 1.00 3.23 H new ATOM 0 HD22 LEU A 10 -31.386 1.691 3.464 1.00 3.23 H new ATOM 0 HD23 LEU A 10 -31.765 3.261 4.212 1.00 3.23 H new ATOM 152 N ALA A 11 -30.927 6.275 0.332 1.00 3.56 N ATOM 153 CA ALA A 11 -30.454 7.047 -0.804 1.00 3.74 C ATOM 154 C ALA A 11 -29.310 7.975 -0.400 1.00 4.22 C ATOM 155 O ALA A 11 -28.400 8.244 -1.185 1.00 4.46 O ATOM 156 CB ALA A 11 -31.614 7.827 -1.397 1.00 3.71 C ATOM 0 H ALA A 11 -31.896 6.465 0.588 1.00 3.56 H new ATOM 0 HA ALA A 11 -30.061 6.367 -1.560 1.00 3.74 H new ATOM 0 HB1 ALA A 11 -31.264 8.408 -2.250 1.00 3.71 H new ATOM 0 HB2 ALA A 11 -32.389 7.134 -1.724 1.00 3.71 H new ATOM 0 HB3 ALA A 11 -32.023 8.500 -0.643 1.00 3.71 H new ATOM 162 N GLU A 12 -29.363 8.455 0.836 1.00 4.41 N ATOM 163 CA GLU A 12 -28.264 9.231 1.408 1.00 4.92 C ATOM 164 C GLU A 12 -26.984 8.399 1.430 1.00 5.14 C ATOM 165 O GLU A 12 -25.881 8.926 1.308 1.00 5.60 O ATOM 166 CB GLU A 12 -28.596 9.685 2.833 1.00 5.13 C ATOM 167 CG GLU A 12 -29.706 10.721 2.923 1.00 5.27 C ATOM 168 CD GLU A 12 -29.344 12.027 2.258 1.00 5.79 C ATOM 169 OE1 GLU A 12 -28.419 12.707 2.743 1.00 6.27 O ATOM 170 OE2 GLU A 12 -29.989 12.387 1.251 1.00 5.95 O ATOM 0 H GLU A 12 -30.155 8.322 1.464 1.00 4.41 H new ATOM 0 HA GLU A 12 -28.117 10.112 0.783 1.00 4.92 H new ATOM 0 HB2 GLU A 12 -28.882 8.813 3.421 1.00 5.13 H new ATOM 0 HB3 GLU A 12 -27.695 10.096 3.289 1.00 5.13 H new ATOM 0 HG2 GLU A 12 -30.608 10.321 2.460 1.00 5.27 H new ATOM 0 HG3 GLU A 12 -29.940 10.905 3.971 1.00 5.27 H new ATOM 177 N MET A 13 -27.147 7.090 1.581 1.00 4.88 N ATOM 178 CA MET A 13 -26.021 6.176 1.651 1.00 5.14 C ATOM 179 C MET A 13 -25.668 5.607 0.278 1.00 4.89 C ATOM 180 O MET A 13 -24.856 4.689 0.176 1.00 5.03 O ATOM 181 CB MET A 13 -26.330 5.033 2.619 1.00 5.20 C ATOM 182 CG MET A 13 -26.804 5.507 3.982 1.00 4.86 C ATOM 183 SD MET A 13 -26.998 4.163 5.168 1.00 5.10 S ATOM 184 CE MET A 13 -25.343 3.479 5.189 1.00 5.16 C ATOM 0 H MET A 13 -28.058 6.638 1.658 1.00 4.88 H new ATOM 0 HA MET A 13 -25.162 6.741 2.013 1.00 5.14 H new ATOM 0 HB2 MET A 13 -27.094 4.392 2.180 1.00 5.20 H new ATOM 0 HB3 MET A 13 -25.436 4.423 2.746 1.00 5.20 H new ATOM 0 HG2 MET A 13 -26.092 6.232 4.376 1.00 4.86 H new ATOM 0 HG3 MET A 13 -27.756 6.025 3.869 1.00 4.86 H new ATOM 0 HE1 MET A 13 -25.165 2.987 6.145 1.00 5.16 H new ATOM 0 HE2 MET A 13 -25.239 2.753 4.383 1.00 5.16 H new ATOM 0 HE3 MET A 13 -24.617 4.280 5.052 1.00 5.16 H new ATOM 194 N GLY A 14 -26.284 6.132 -0.776 1.00 4.62 N ATOM 195 CA GLY A 14 -25.925 5.700 -2.105 1.00 4.51 C ATOM 196 C GLY A 14 -27.047 5.805 -3.117 1.00 4.38 C ATOM 197 O GLY A 14 -27.354 6.889 -3.605 1.00 4.75 O ATOM 0 H GLY A 14 -27.016 6.840 -0.731 1.00 4.62 H new ATOM 0 HA2 GLY A 14 -25.081 6.295 -2.453 1.00 4.51 H new ATOM 0 HA3 GLY A 14 -25.588 4.664 -2.059 1.00 4.51 H new ATOM 201 N PHE A 15 -27.653 4.671 -3.430 1.00 4.09 N ATOM 202 CA PHE A 15 -28.589 4.576 -4.543 1.00 4.04 C ATOM 203 C PHE A 15 -29.991 5.029 -4.151 1.00 3.73 C ATOM 204 O PHE A 15 -30.427 4.827 -3.016 1.00 3.48 O ATOM 205 CB PHE A 15 -28.649 3.134 -5.048 1.00 4.10 C ATOM 206 CG PHE A 15 -27.332 2.600 -5.539 1.00 4.27 C ATOM 207 CD1 PHE A 15 -26.913 2.834 -6.841 1.00 4.60 C ATOM 208 CD2 PHE A 15 -26.511 1.865 -4.698 1.00 4.36 C ATOM 209 CE1 PHE A 15 -25.703 2.343 -7.293 1.00 5.01 C ATOM 210 CE2 PHE A 15 -25.302 1.368 -5.146 1.00 4.78 C ATOM 211 CZ PHE A 15 -24.895 1.616 -6.448 1.00 5.09 C ATOM 0 H PHE A 15 -27.513 3.796 -2.925 1.00 4.09 H new ATOM 0 HA PHE A 15 -28.228 5.238 -5.330 1.00 4.04 H new ATOM 0 HB2 PHE A 15 -29.011 2.494 -4.244 1.00 4.10 H new ATOM 0 HB3 PHE A 15 -29.378 3.074 -5.857 1.00 4.10 H new ATOM 0 HD1 PHE A 15 -27.540 3.406 -7.509 1.00 4.60 H new ATOM 0 HD2 PHE A 15 -26.820 1.679 -3.680 1.00 4.36 H new ATOM 0 HE1 PHE A 15 -25.391 2.530 -8.310 1.00 5.01 H new ATOM 0 HE2 PHE A 15 -24.676 0.788 -4.484 1.00 4.78 H new ATOM 0 HZ PHE A 15 -23.946 1.239 -6.799 1.00 5.09 H new ATOM 221 N PRO A 16 -30.711 5.654 -5.101 1.00 3.83 N ATOM 222 CA PRO A 16 -32.128 6.000 -4.933 1.00 3.69 C ATOM 223 C PRO A 16 -32.997 4.744 -4.895 1.00 3.43 C ATOM 224 O PRO A 16 -33.529 4.299 -5.915 1.00 3.52 O ATOM 225 CB PRO A 16 -32.441 6.837 -6.180 1.00 4.05 C ATOM 226 CG PRO A 16 -31.441 6.394 -7.190 1.00 4.25 C ATOM 227 CD PRO A 16 -30.194 6.081 -6.414 1.00 4.22 C ATOM 0 HA PRO A 16 -32.327 6.529 -4.001 1.00 3.69 H new ATOM 0 HB2 PRO A 16 -33.459 6.664 -6.528 1.00 4.05 H new ATOM 0 HB3 PRO A 16 -32.351 7.904 -5.974 1.00 4.05 H new ATOM 0 HG2 PRO A 16 -31.795 5.518 -7.733 1.00 4.25 H new ATOM 0 HG3 PRO A 16 -31.258 7.175 -7.928 1.00 4.25 H new ATOM 0 HD2 PRO A 16 -29.610 5.295 -6.892 1.00 4.22 H new ATOM 0 HD3 PRO A 16 -29.545 6.952 -6.327 1.00 4.22 H new ATOM 235 N LEU A 17 -33.131 4.173 -3.711 1.00 3.19 N ATOM 236 CA LEU A 17 -33.759 2.872 -3.554 1.00 3.02 C ATOM 237 C LEU A 17 -35.288 2.956 -3.554 1.00 3.04 C ATOM 238 O LEU A 17 -35.932 2.766 -2.526 1.00 2.93 O ATOM 239 CB LEU A 17 -33.225 2.194 -2.281 1.00 2.86 C ATOM 240 CG LEU A 17 -31.709 1.935 -2.311 1.00 2.99 C ATOM 241 CD1 LEU A 17 -31.232 1.288 -1.026 1.00 3.21 C ATOM 242 CD2 LEU A 17 -31.343 1.062 -3.500 1.00 3.29 C ATOM 0 H LEU A 17 -32.811 4.593 -2.838 1.00 3.19 H new ATOM 0 HA LEU A 17 -33.496 2.261 -4.417 1.00 3.02 H new ATOM 0 HB2 LEU A 17 -33.461 2.819 -1.420 1.00 2.86 H new ATOM 0 HB3 LEU A 17 -33.744 1.246 -2.139 1.00 2.86 H new ATOM 0 HG LEU A 17 -31.211 2.900 -2.409 1.00 2.99 H new ATOM 0 HD11 LEU A 17 -30.157 1.119 -1.081 1.00 3.21 H new ATOM 0 HD12 LEU A 17 -31.454 1.944 -0.184 1.00 3.21 H new ATOM 0 HD13 LEU A 17 -31.742 0.335 -0.887 1.00 3.21 H new ATOM 0 HD21 LEU A 17 -30.267 0.888 -3.506 1.00 3.29 H new ATOM 0 HD22 LEU A 17 -31.864 0.108 -3.425 1.00 3.29 H new ATOM 0 HD23 LEU A 17 -31.635 1.563 -4.423 1.00 3.29 H new ATOM 254 N GLU A 18 -35.873 3.243 -4.718 1.00 3.30 N ATOM 255 CA GLU A 18 -37.319 3.207 -4.888 1.00 3.51 C ATOM 256 C GLU A 18 -37.877 1.837 -4.500 1.00 3.51 C ATOM 257 O GLU A 18 -39.045 1.702 -4.144 1.00 3.70 O ATOM 258 CB GLU A 18 -37.664 3.535 -6.331 1.00 3.90 C ATOM 259 CG GLU A 18 -38.921 4.366 -6.480 1.00 4.24 C ATOM 260 CD GLU A 18 -40.176 3.525 -6.589 1.00 4.90 C ATOM 261 OE1 GLU A 18 -40.438 2.987 -7.684 1.00 5.48 O ATOM 262 OE2 GLU A 18 -40.906 3.399 -5.587 1.00 5.09 O ATOM 0 H GLU A 18 -35.360 3.504 -5.560 1.00 3.30 H new ATOM 0 HA GLU A 18 -37.773 3.949 -4.232 1.00 3.51 H new ATOM 0 HB2 GLU A 18 -36.829 4.070 -6.783 1.00 3.90 H new ATOM 0 HB3 GLU A 18 -37.785 2.605 -6.887 1.00 3.90 H new ATOM 0 HG2 GLU A 18 -39.012 5.035 -5.624 1.00 4.24 H new ATOM 0 HG3 GLU A 18 -38.832 4.993 -7.367 1.00 4.24 H new ATOM 269 N ALA A 19 -37.027 0.816 -4.575 1.00 3.41 N ATOM 270 CA ALA A 19 -37.380 -0.511 -4.090 1.00 3.49 C ATOM 271 C ALA A 19 -37.735 -0.448 -2.610 1.00 3.32 C ATOM 272 O ALA A 19 -38.559 -1.213 -2.123 1.00 3.54 O ATOM 273 CB ALA A 19 -36.236 -1.479 -4.328 1.00 3.45 C ATOM 0 H ALA A 19 -36.088 0.885 -4.968 1.00 3.41 H new ATOM 0 HA ALA A 19 -38.250 -0.870 -4.639 1.00 3.49 H new ATOM 0 HB1 ALA A 19 -36.513 -2.467 -3.961 1.00 3.45 H new ATOM 0 HB2 ALA A 19 -36.023 -1.535 -5.396 1.00 3.45 H new ATOM 0 HB3 ALA A 19 -35.349 -1.131 -3.799 1.00 3.45 H new ATOM 279 N CYS A 20 -37.101 0.482 -1.913 1.00 3.03 N ATOM 280 CA CYS A 20 -37.405 0.741 -0.513 1.00 2.94 C ATOM 281 C CYS A 20 -38.733 1.453 -0.405 1.00 3.13 C ATOM 282 O CYS A 20 -39.540 1.137 0.452 1.00 3.27 O ATOM 283 CB CYS A 20 -36.344 1.619 0.144 1.00 2.73 C ATOM 284 SG CYS A 20 -36.546 1.778 1.935 1.00 2.75 S ATOM 0 H CYS A 20 -36.366 1.075 -2.298 1.00 3.03 H new ATOM 0 HA CYS A 20 -37.433 -0.222 -0.004 1.00 2.94 H new ATOM 0 HB2 CYS A 20 -35.359 1.204 -0.067 1.00 2.73 H new ATOM 0 HB3 CYS A 20 -36.375 2.611 -0.307 1.00 2.73 H new ATOM 0 HG CYS A 20 -36.922 2.989 2.224 1.00 2.75 H new ATOM 290 N ARG A 21 -38.933 2.431 -1.277 1.00 3.24 N ATOM 291 CA ARG A 21 -40.175 3.202 -1.313 1.00 3.55 C ATOM 292 C ARG A 21 -41.380 2.249 -1.327 1.00 3.89 C ATOM 293 O ARG A 21 -42.239 2.277 -0.430 1.00 4.07 O ATOM 294 CB ARG A 21 -40.155 4.101 -2.560 1.00 3.75 C ATOM 295 CG ARG A 21 -41.063 5.324 -2.505 1.00 4.17 C ATOM 296 CD ARG A 21 -42.532 4.959 -2.652 1.00 4.74 C ATOM 297 NE ARG A 21 -42.804 4.269 -3.912 1.00 5.08 N ATOM 298 CZ ARG A 21 -44.020 4.131 -4.433 1.00 5.56 C ATOM 299 NH1 ARG A 21 -45.057 4.742 -3.870 1.00 5.80 N ATOM 300 NH2 ARG A 21 -44.188 3.411 -5.537 1.00 6.10 N ATOM 0 H ARG A 21 -38.246 2.714 -1.976 1.00 3.24 H new ATOM 0 HA ARG A 21 -40.262 3.829 -0.426 1.00 3.55 H new ATOM 0 HB2 ARG A 21 -39.132 4.438 -2.727 1.00 3.75 H new ATOM 0 HB3 ARG A 21 -40.438 3.500 -3.424 1.00 3.75 H new ATOM 0 HG2 ARG A 21 -40.913 5.843 -1.558 1.00 4.17 H new ATOM 0 HG3 ARG A 21 -40.782 6.018 -3.297 1.00 4.17 H new ATOM 0 HD2 ARG A 21 -42.832 4.323 -1.819 1.00 4.74 H new ATOM 0 HD3 ARG A 21 -43.137 5.864 -2.597 1.00 4.74 H new ATOM 0 HE ARG A 21 -42.015 3.870 -4.421 1.00 5.08 H new ATOM 0 HH11 ARG A 21 -44.920 5.317 -3.038 1.00 5.80 H new ATOM 0 HH12 ARG A 21 -45.990 4.636 -4.269 1.00 5.80 H new ATOM 0 HH21 ARG A 21 -43.386 2.966 -5.983 1.00 6.10 H new ATOM 0 HH22 ARG A 21 -45.119 3.303 -5.939 1.00 6.10 H new ATOM 314 N LYS A 22 -41.406 1.369 -2.320 1.00 4.03 N ATOM 315 CA LYS A 22 -42.477 0.389 -2.440 1.00 4.43 C ATOM 316 C LYS A 22 -42.431 -0.607 -1.278 1.00 4.38 C ATOM 317 O LYS A 22 -43.468 -1.083 -0.814 1.00 4.73 O ATOM 318 CB LYS A 22 -42.377 -0.339 -3.785 1.00 4.63 C ATOM 319 CG LYS A 22 -41.153 -1.230 -3.915 1.00 4.60 C ATOM 320 CD LYS A 22 -40.920 -1.663 -5.352 1.00 4.73 C ATOM 321 CE LYS A 22 -40.435 -0.505 -6.211 1.00 4.49 C ATOM 322 NZ LYS A 22 -40.246 -0.913 -7.628 1.00 4.77 N ATOM 0 H LYS A 22 -40.699 1.314 -3.053 1.00 4.03 H new ATOM 0 HA LYS A 22 -43.433 0.910 -2.398 1.00 4.43 H new ATOM 0 HB2 LYS A 22 -43.272 -0.945 -3.926 1.00 4.63 H new ATOM 0 HB3 LYS A 22 -42.363 0.400 -4.586 1.00 4.63 H new ATOM 0 HG2 LYS A 22 -40.275 -0.697 -3.549 1.00 4.60 H new ATOM 0 HG3 LYS A 22 -41.276 -2.111 -3.285 1.00 4.60 H new ATOM 0 HD2 LYS A 22 -40.185 -2.468 -5.376 1.00 4.73 H new ATOM 0 HD3 LYS A 22 -41.845 -2.063 -5.767 1.00 4.73 H new ATOM 0 HE2 LYS A 22 -41.155 0.312 -6.160 1.00 4.49 H new ATOM 0 HE3 LYS A 22 -39.494 -0.126 -5.813 1.00 4.49 H new ATOM 0 HZ1 LYS A 22 -39.915 -0.098 -8.183 1.00 4.77 H new ATOM 0 HZ2 LYS A 22 -39.541 -1.676 -7.679 1.00 4.77 H new ATOM 0 HZ3 LYS A 22 -41.150 -1.251 -8.015 1.00 4.77 H new ATOM 336 N ALA A 23 -41.224 -0.901 -0.798 1.00 4.00 N ATOM 337 CA ALA A 23 -41.038 -1.810 0.327 1.00 4.00 C ATOM 338 C ALA A 23 -41.640 -1.238 1.599 1.00 4.05 C ATOM 339 O ALA A 23 -42.236 -1.956 2.388 1.00 4.34 O ATOM 340 CB ALA A 23 -39.567 -2.089 0.549 1.00 3.66 C ATOM 0 H ALA A 23 -40.356 -0.519 -1.175 1.00 4.00 H new ATOM 0 HA ALA A 23 -41.550 -2.741 0.084 1.00 4.00 H new ATOM 0 HB1 ALA A 23 -39.449 -2.769 1.393 1.00 3.66 H new ATOM 0 HB2 ALA A 23 -39.144 -2.544 -0.346 1.00 3.66 H new ATOM 0 HB3 ALA A 23 -39.047 -1.155 0.761 1.00 3.66 H new ATOM 346 N VAL A 24 -41.454 0.055 1.806 1.00 3.82 N ATOM 347 CA VAL A 24 -42.027 0.737 2.956 1.00 3.90 C ATOM 348 C VAL A 24 -43.538 0.558 2.973 1.00 4.37 C ATOM 349 O VAL A 24 -44.123 0.275 4.018 1.00 4.58 O ATOM 350 CB VAL A 24 -41.679 2.247 2.976 1.00 3.69 C ATOM 351 CG1 VAL A 24 -42.400 2.960 4.108 1.00 3.86 C ATOM 352 CG2 VAL A 24 -40.179 2.452 3.106 1.00 3.33 C ATOM 0 H VAL A 24 -40.908 0.657 1.190 1.00 3.82 H new ATOM 0 HA VAL A 24 -41.591 0.286 3.848 1.00 3.90 H new ATOM 0 HB VAL A 24 -42.012 2.675 2.031 1.00 3.69 H new ATOM 0 HG11 VAL A 24 -42.137 4.018 4.098 1.00 3.86 H new ATOM 0 HG12 VAL A 24 -43.477 2.853 3.978 1.00 3.86 H new ATOM 0 HG13 VAL A 24 -42.104 2.522 5.061 1.00 3.86 H new ATOM 0 HG21 VAL A 24 -39.957 3.519 3.118 1.00 3.33 H new ATOM 0 HG22 VAL A 24 -39.829 1.998 4.033 1.00 3.33 H new ATOM 0 HG23 VAL A 24 -39.673 1.986 2.260 1.00 3.33 H new ATOM 362 N TYR A 25 -44.174 0.700 1.817 1.00 4.58 N ATOM 363 CA TYR A 25 -45.607 0.431 1.740 1.00 5.10 C ATOM 364 C TYR A 25 -45.889 -1.062 1.940 1.00 5.36 C ATOM 365 O TYR A 25 -46.816 -1.436 2.661 1.00 5.71 O ATOM 366 CB TYR A 25 -46.209 0.904 0.412 1.00 5.32 C ATOM 367 CG TYR A 25 -47.686 0.597 0.306 1.00 5.87 C ATOM 368 CD1 TYR A 25 -48.585 1.155 1.201 1.00 6.18 C ATOM 369 CD2 TYR A 25 -48.178 -0.272 -0.661 1.00 6.12 C ATOM 370 CE1 TYR A 25 -49.931 0.862 1.137 1.00 6.71 C ATOM 371 CE2 TYR A 25 -49.525 -0.577 -0.726 1.00 6.65 C ATOM 372 CZ TYR A 25 -50.396 -0.003 0.173 1.00 6.94 C ATOM 373 OH TYR A 25 -51.737 -0.315 0.128 1.00 7.48 O ATOM 0 H TYR A 25 -43.737 0.991 0.942 1.00 4.58 H new ATOM 0 HA TYR A 25 -46.082 0.996 2.542 1.00 5.10 H new ATOM 0 HB2 TYR A 25 -46.056 1.978 0.309 1.00 5.32 H new ATOM 0 HB3 TYR A 25 -45.681 0.426 -0.413 1.00 5.32 H new ATOM 0 HD1 TYR A 25 -48.225 1.831 1.962 1.00 6.18 H new ATOM 0 HD2 TYR A 25 -47.498 -0.716 -1.373 1.00 6.12 H new ATOM 0 HE1 TYR A 25 -50.617 1.310 1.841 1.00 6.71 H new ATOM 0 HE2 TYR A 25 -49.892 -1.261 -1.477 1.00 6.65 H new ATOM 0 HH TYR A 25 -51.903 -0.937 -0.611 1.00 7.48 H new ATOM 383 N PHE A 26 -45.074 -1.905 1.313 1.00 5.24 N ATOM 384 CA PHE A 26 -45.250 -3.352 1.381 1.00 5.55 C ATOM 385 C PHE A 26 -45.085 -3.877 2.810 1.00 5.56 C ATOM 386 O PHE A 26 -45.833 -4.754 3.242 1.00 5.98 O ATOM 387 CB PHE A 26 -44.257 -4.049 0.445 1.00 5.42 C ATOM 388 CG PHE A 26 -44.429 -5.543 0.377 1.00 5.81 C ATOM 389 CD1 PHE A 26 -45.443 -6.104 -0.380 1.00 6.32 C ATOM 390 CD2 PHE A 26 -43.575 -6.384 1.072 1.00 5.81 C ATOM 391 CE1 PHE A 26 -45.600 -7.475 -0.444 1.00 6.79 C ATOM 392 CE2 PHE A 26 -43.727 -7.756 1.013 1.00 6.37 C ATOM 393 CZ PHE A 26 -44.754 -8.300 0.249 1.00 6.84 C ATOM 0 H PHE A 26 -44.279 -1.608 0.748 1.00 5.24 H new ATOM 0 HA PHE A 26 -46.267 -3.577 1.061 1.00 5.55 H new ATOM 0 HB2 PHE A 26 -44.365 -3.635 -0.557 1.00 5.42 H new ATOM 0 HB3 PHE A 26 -43.243 -3.824 0.775 1.00 5.42 H new ATOM 0 HD1 PHE A 26 -46.119 -5.463 -0.927 1.00 6.32 H new ATOM 0 HD2 PHE A 26 -42.780 -5.961 1.668 1.00 5.81 H new ATOM 0 HE1 PHE A 26 -46.393 -7.898 -1.043 1.00 6.79 H new ATOM 0 HE2 PHE A 26 -43.053 -8.402 1.556 1.00 6.37 H new ATOM 0 HZ PHE A 26 -44.884 -9.371 0.202 1.00 6.84 H new ATOM 403 N THR A 27 -44.111 -3.335 3.536 1.00 5.14 N ATOM 404 CA THR A 27 -43.849 -3.749 4.910 1.00 5.20 C ATOM 405 C THR A 27 -45.016 -3.380 5.818 1.00 5.47 C ATOM 406 O THR A 27 -45.219 -3.984 6.873 1.00 5.71 O ATOM 407 CB THR A 27 -42.560 -3.114 5.473 1.00 4.75 C ATOM 408 OG1 THR A 27 -42.585 -1.692 5.285 1.00 4.44 O ATOM 409 CG2 THR A 27 -41.329 -3.693 4.798 1.00 4.59 C ATOM 0 H THR A 27 -43.488 -2.604 3.193 1.00 5.14 H new ATOM 0 HA THR A 27 -43.722 -4.831 4.888 1.00 5.20 H new ATOM 0 HB THR A 27 -42.512 -3.339 6.538 1.00 4.75 H new ATOM 0 HG1 THR A 27 -43.430 -1.433 4.861 1.00 4.44 H new ATOM 0 HG21 THR A 27 -40.434 -3.229 5.213 1.00 4.59 H new ATOM 0 HG22 THR A 27 -41.292 -4.769 4.969 1.00 4.59 H new ATOM 0 HG23 THR A 27 -41.376 -3.498 3.727 1.00 4.59 H new ATOM 417 N GLY A 28 -45.788 -2.390 5.391 1.00 5.48 N ATOM 418 CA GLY A 28 -46.887 -1.906 6.192 1.00 5.75 C ATOM 419 C GLY A 28 -46.517 -0.645 6.939 1.00 5.44 C ATOM 420 O GLY A 28 -47.077 -0.361 7.999 1.00 5.64 O ATOM 0 H GLY A 28 -45.669 -1.913 4.497 1.00 5.48 H new ATOM 0 HA2 GLY A 28 -47.747 -1.711 5.551 1.00 5.75 H new ATOM 0 HA3 GLY A 28 -47.187 -2.676 6.903 1.00 5.75 H new ATOM 424 N ASN A 29 -45.565 0.105 6.375 1.00 5.01 N ATOM 425 CA ASN A 29 -45.078 1.348 6.969 1.00 4.73 C ATOM 426 C ASN A 29 -44.449 1.056 8.329 1.00 4.74 C ATOM 427 O ASN A 29 -44.913 1.533 9.365 1.00 4.97 O ATOM 428 CB ASN A 29 -46.221 2.364 7.106 1.00 4.95 C ATOM 429 CG ASN A 29 -45.737 3.800 7.109 1.00 4.86 C ATOM 430 OD1 ASN A 29 -44.758 4.139 6.442 1.00 4.99 O ATOM 431 ND2 ASN A 29 -46.418 4.657 7.854 1.00 5.06 N ATOM 0 H ASN A 29 -45.112 -0.135 5.493 1.00 5.01 H new ATOM 0 HA ASN A 29 -44.320 1.781 6.316 1.00 4.73 H new ATOM 0 HB2 ASN A 29 -46.924 2.225 6.285 1.00 4.95 H new ATOM 0 HB3 ASN A 29 -46.766 2.168 8.029 1.00 4.95 H new ATOM 0 HD21 ASN A 29 -46.137 5.637 7.890 1.00 5.06 H new ATOM 0 HD22 ASN A 29 -47.223 4.337 8.392 1.00 5.06 H new ATOM 438 N MET A 30 -43.387 0.259 8.317 1.00 4.58 N ATOM 439 CA MET A 30 -42.788 -0.231 9.554 1.00 4.71 C ATOM 440 C MET A 30 -41.525 0.543 9.927 1.00 4.46 C ATOM 441 O MET A 30 -40.690 0.046 10.682 1.00 4.65 O ATOM 442 CB MET A 30 -42.466 -1.722 9.433 1.00 4.89 C ATOM 443 CG MET A 30 -43.695 -2.607 9.319 1.00 5.35 C ATOM 444 SD MET A 30 -44.799 -2.468 10.740 1.00 5.80 S ATOM 445 CE MET A 30 -43.738 -3.057 12.060 1.00 6.28 C ATOM 0 H MET A 30 -42.923 -0.061 7.467 1.00 4.58 H new ATOM 0 HA MET A 30 -43.518 -0.077 10.349 1.00 4.71 H new ATOM 0 HB2 MET A 30 -41.835 -1.878 8.558 1.00 4.89 H new ATOM 0 HB3 MET A 30 -41.887 -2.031 10.303 1.00 4.89 H new ATOM 0 HG2 MET A 30 -44.242 -2.344 8.414 1.00 5.35 H new ATOM 0 HG3 MET A 30 -43.380 -3.645 9.211 1.00 5.35 H new ATOM 0 HE1 MET A 30 -44.342 -3.283 12.939 1.00 6.28 H new ATOM 0 HE2 MET A 30 -43.219 -3.959 11.735 1.00 6.28 H new ATOM 0 HE3 MET A 30 -43.007 -2.288 12.310 1.00 6.28 H new ATOM 455 N GLY A 31 -41.384 1.752 9.409 1.00 4.17 N ATOM 456 CA GLY A 31 -40.258 2.583 9.787 1.00 4.03 C ATOM 457 C GLY A 31 -39.029 2.343 8.934 1.00 3.77 C ATOM 458 O GLY A 31 -39.021 1.464 8.065 1.00 3.68 O ATOM 0 H GLY A 31 -42.025 2.173 8.736 1.00 4.17 H new ATOM 0 HA2 GLY A 31 -40.546 3.631 9.711 1.00 4.03 H new ATOM 0 HA3 GLY A 31 -40.010 2.395 10.832 1.00 4.03 H new ATOM 462 N ALA A 32 -37.982 3.118 9.195 1.00 3.73 N ATOM 463 CA ALA A 32 -36.760 3.061 8.409 1.00 3.58 C ATOM 464 C ALA A 32 -36.001 1.761 8.639 1.00 3.72 C ATOM 465 O ALA A 32 -35.541 1.131 7.691 1.00 3.56 O ATOM 466 CB ALA A 32 -35.872 4.254 8.730 1.00 3.73 C ATOM 0 H ALA A 32 -37.958 3.799 9.954 1.00 3.73 H new ATOM 0 HA ALA A 32 -37.042 3.096 7.357 1.00 3.58 H new ATOM 0 HB1 ALA A 32 -34.960 4.200 8.135 1.00 3.73 H new ATOM 0 HB2 ALA A 32 -36.403 5.176 8.496 1.00 3.73 H new ATOM 0 HB3 ALA A 32 -35.615 4.242 9.789 1.00 3.73 H new ATOM 472 N GLU A 33 -35.892 1.360 9.898 1.00 4.10 N ATOM 473 CA GLU A 33 -35.097 0.192 10.273 1.00 4.38 C ATOM 474 C GLU A 33 -35.588 -1.076 9.579 1.00 4.28 C ATOM 475 O GLU A 33 -34.791 -1.872 9.078 1.00 4.30 O ATOM 476 CB GLU A 33 -35.127 0.000 11.788 1.00 4.91 C ATOM 477 CG GLU A 33 -34.528 1.164 12.559 1.00 5.11 C ATOM 478 CD GLU A 33 -33.070 1.394 12.220 1.00 5.12 C ATOM 479 OE1 GLU A 33 -32.221 0.555 12.594 1.00 5.46 O ATOM 480 OE2 GLU A 33 -32.764 2.421 11.581 1.00 5.09 O ATOM 0 H GLU A 33 -36.346 1.827 10.683 1.00 4.10 H new ATOM 0 HA GLU A 33 -34.073 0.374 9.948 1.00 4.38 H new ATOM 0 HB2 GLU A 33 -36.159 -0.144 12.107 1.00 4.91 H new ATOM 0 HB3 GLU A 33 -34.585 -0.911 12.042 1.00 4.91 H new ATOM 0 HG2 GLU A 33 -35.095 2.069 12.343 1.00 5.11 H new ATOM 0 HG3 GLU A 33 -34.624 0.975 13.628 1.00 5.11 H new ATOM 487 N VAL A 34 -36.900 -1.256 9.540 1.00 4.27 N ATOM 488 CA VAL A 34 -37.487 -2.438 8.923 1.00 4.34 C ATOM 489 C VAL A 34 -37.292 -2.424 7.406 1.00 4.01 C ATOM 490 O VAL A 34 -36.994 -3.453 6.802 1.00 4.11 O ATOM 491 CB VAL A 34 -38.988 -2.568 9.268 1.00 4.54 C ATOM 492 CG1 VAL A 34 -39.630 -3.727 8.519 1.00 4.83 C ATOM 493 CG2 VAL A 34 -39.167 -2.743 10.767 1.00 4.88 C ATOM 0 H VAL A 34 -37.578 -0.600 9.928 1.00 4.27 H new ATOM 0 HA VAL A 34 -36.968 -3.306 9.330 1.00 4.34 H new ATOM 0 HB VAL A 34 -39.487 -1.651 8.954 1.00 4.54 H new ATOM 0 HG11 VAL A 34 -40.685 -3.791 8.784 1.00 4.83 H new ATOM 0 HG12 VAL A 34 -39.534 -3.564 7.446 1.00 4.83 H new ATOM 0 HG13 VAL A 34 -39.131 -4.657 8.791 1.00 4.83 H new ATOM 0 HG21 VAL A 34 -40.228 -2.834 10.999 1.00 4.88 H new ATOM 0 HG22 VAL A 34 -38.646 -3.643 11.093 1.00 4.88 H new ATOM 0 HG23 VAL A 34 -38.755 -1.878 11.286 1.00 4.88 H new ATOM 503 N ALA A 35 -37.434 -1.254 6.795 1.00 3.68 N ATOM 504 CA ALA A 35 -37.290 -1.144 5.350 1.00 3.42 C ATOM 505 C ALA A 35 -35.824 -1.171 4.929 1.00 3.28 C ATOM 506 O ALA A 35 -35.500 -1.626 3.833 1.00 3.21 O ATOM 507 CB ALA A 35 -37.974 0.104 4.829 1.00 3.22 C ATOM 0 H ALA A 35 -37.646 -0.378 7.272 1.00 3.68 H new ATOM 0 HA ALA A 35 -37.778 -2.012 4.907 1.00 3.42 H new ATOM 0 HB1 ALA A 35 -37.851 0.162 3.747 1.00 3.22 H new ATOM 0 HB2 ALA A 35 -39.036 0.065 5.072 1.00 3.22 H new ATOM 0 HB3 ALA A 35 -37.528 0.984 5.292 1.00 3.22 H new ATOM 513 N PHE A 36 -34.942 -0.675 5.794 1.00 3.36 N ATOM 514 CA PHE A 36 -33.504 -0.813 5.581 1.00 3.45 C ATOM 515 C PHE A 36 -33.165 -2.294 5.477 1.00 3.68 C ATOM 516 O PHE A 36 -32.412 -2.720 4.602 1.00 3.69 O ATOM 517 CB PHE A 36 -32.720 -0.165 6.732 1.00 3.70 C ATOM 518 CG PHE A 36 -31.231 -0.381 6.663 1.00 3.98 C ATOM 519 CD1 PHE A 36 -30.432 0.443 5.887 1.00 3.93 C ATOM 520 CD2 PHE A 36 -30.630 -1.408 7.378 1.00 4.38 C ATOM 521 CE1 PHE A 36 -29.064 0.246 5.824 1.00 4.29 C ATOM 522 CE2 PHE A 36 -29.266 -1.609 7.316 1.00 4.71 C ATOM 523 CZ PHE A 36 -28.482 -0.780 6.540 1.00 4.66 C ATOM 0 H PHE A 36 -35.197 -0.176 6.646 1.00 3.36 H new ATOM 0 HA PHE A 36 -33.223 -0.304 4.659 1.00 3.45 H new ATOM 0 HB2 PHE A 36 -32.921 0.906 6.736 1.00 3.70 H new ATOM 0 HB3 PHE A 36 -33.090 -0.562 7.677 1.00 3.70 H new ATOM 0 HD1 PHE A 36 -30.882 1.248 5.325 1.00 3.93 H new ATOM 0 HD2 PHE A 36 -31.237 -2.058 7.990 1.00 4.38 H new ATOM 0 HE1 PHE A 36 -28.452 0.895 5.215 1.00 4.29 H new ATOM 0 HE2 PHE A 36 -28.813 -2.415 7.874 1.00 4.71 H new ATOM 0 HZ PHE A 36 -27.414 -0.934 6.493 1.00 4.66 H new ATOM 533 N ASN A 37 -33.757 -3.076 6.368 1.00 3.94 N ATOM 534 CA ASN A 37 -33.602 -4.521 6.343 1.00 4.25 C ATOM 535 C ASN A 37 -34.203 -5.098 5.063 1.00 4.16 C ATOM 536 O ASN A 37 -33.601 -5.951 4.410 1.00 4.35 O ATOM 537 CB ASN A 37 -34.290 -5.147 7.559 1.00 4.57 C ATOM 538 CG ASN A 37 -34.128 -6.651 7.606 1.00 5.25 C ATOM 539 OD1 ASN A 37 -33.088 -7.194 7.229 1.00 5.69 O ATOM 540 ND2 ASN A 37 -35.163 -7.341 8.058 1.00 5.66 N ATOM 0 H ASN A 37 -34.352 -2.730 7.121 1.00 3.94 H new ATOM 0 HA ASN A 37 -32.538 -4.754 6.373 1.00 4.25 H new ATOM 0 HB2 ASN A 37 -33.878 -4.712 8.470 1.00 4.57 H new ATOM 0 HB3 ASN A 37 -35.351 -4.900 7.539 1.00 4.57 H new ATOM 0 HD21 ASN A 37 -35.117 -8.359 8.103 1.00 5.66 H new ATOM 0 HD22 ASN A 37 -36.007 -6.855 8.361 1.00 5.66 H new ATOM 547 N TRP A 38 -35.378 -4.603 4.692 1.00 3.97 N ATOM 548 CA TRP A 38 -36.086 -5.122 3.533 1.00 4.01 C ATOM 549 C TRP A 38 -35.288 -4.873 2.257 1.00 3.81 C ATOM 550 O TRP A 38 -35.298 -5.689 1.334 1.00 4.02 O ATOM 551 CB TRP A 38 -37.478 -4.487 3.411 1.00 3.96 C ATOM 552 CG TRP A 38 -38.468 -5.399 2.754 1.00 4.29 C ATOM 553 CD1 TRP A 38 -38.899 -5.357 1.458 1.00 4.58 C ATOM 554 CD2 TRP A 38 -39.136 -6.508 3.365 1.00 4.67 C ATOM 555 NE1 TRP A 38 -39.805 -6.365 1.230 1.00 4.88 N ATOM 556 CE2 TRP A 38 -39.964 -7.088 2.385 1.00 4.93 C ATOM 557 CE3 TRP A 38 -39.116 -7.069 4.648 1.00 5.14 C ATOM 558 CZ2 TRP A 38 -40.764 -8.197 2.650 1.00 5.44 C ATOM 559 CZ3 TRP A 38 -39.911 -8.170 4.907 1.00 5.81 C ATOM 560 CH2 TRP A 38 -40.724 -8.725 3.912 1.00 5.87 C ATOM 0 H TRP A 38 -35.858 -3.845 5.177 1.00 3.97 H new ATOM 0 HA TRP A 38 -36.205 -6.197 3.670 1.00 4.01 H new ATOM 0 HB2 TRP A 38 -37.839 -4.218 4.403 1.00 3.96 H new ATOM 0 HB3 TRP A 38 -37.404 -3.563 2.838 1.00 3.96 H new ATOM 0 HD1 TRP A 38 -38.575 -4.637 0.721 1.00 4.58 H new ATOM 0 HE1 TRP A 38 -40.281 -6.546 0.346 1.00 4.88 H new ATOM 0 HE3 TRP A 38 -38.490 -6.649 5.422 1.00 5.14 H new ATOM 0 HZ2 TRP A 38 -41.395 -8.626 1.885 1.00 5.44 H new ATOM 0 HZ3 TRP A 38 -39.905 -8.609 5.894 1.00 5.81 H new ATOM 0 HH2 TRP A 38 -41.332 -9.587 4.145 1.00 5.87 H new ATOM 571 N ILE A 39 -34.575 -3.755 2.216 1.00 3.49 N ATOM 572 CA ILE A 39 -33.834 -3.385 1.024 1.00 3.34 C ATOM 573 C ILE A 39 -32.565 -4.210 0.887 1.00 3.60 C ATOM 574 O ILE A 39 -32.202 -4.610 -0.212 1.00 3.69 O ATOM 575 CB ILE A 39 -33.485 -1.876 0.992 1.00 3.04 C ATOM 576 CG1 ILE A 39 -33.295 -1.423 -0.452 1.00 2.98 C ATOM 577 CG2 ILE A 39 -32.230 -1.554 1.799 1.00 3.21 C ATOM 578 CD1 ILE A 39 -34.509 -1.657 -1.317 1.00 3.10 C ATOM 0 H ILE A 39 -34.496 -3.095 2.990 1.00 3.49 H new ATOM 0 HA ILE A 39 -34.489 -3.595 0.178 1.00 3.34 H new ATOM 0 HB ILE A 39 -34.316 -1.339 1.450 1.00 3.04 H new ATOM 0 HG12 ILE A 39 -33.049 -0.361 -0.463 1.00 2.98 H new ATOM 0 HG13 ILE A 39 -32.444 -1.951 -0.882 1.00 2.98 H new ATOM 0 HG21 ILE A 39 -32.027 -0.484 1.745 1.00 3.21 H new ATOM 0 HG22 ILE A 39 -32.382 -1.843 2.839 1.00 3.21 H new ATOM 0 HG23 ILE A 39 -31.383 -2.105 1.390 1.00 3.21 H new ATOM 0 HD11 ILE A 39 -34.305 -1.312 -2.331 1.00 3.10 H new ATOM 0 HD12 ILE A 39 -34.743 -2.722 -1.336 1.00 3.10 H new ATOM 0 HD13 ILE A 39 -35.357 -1.107 -0.910 1.00 3.10 H new ATOM 590 N ILE A 40 -31.895 -4.477 1.998 1.00 3.82 N ATOM 591 CA ILE A 40 -30.664 -5.249 1.958 1.00 4.18 C ATOM 592 C ILE A 40 -30.958 -6.707 1.612 1.00 4.46 C ATOM 593 O ILE A 40 -30.091 -7.435 1.138 1.00 4.72 O ATOM 594 CB ILE A 40 -29.858 -5.124 3.270 1.00 4.46 C ATOM 595 CG1 ILE A 40 -30.609 -5.699 4.473 1.00 4.61 C ATOM 596 CG2 ILE A 40 -29.497 -3.665 3.514 1.00 4.32 C ATOM 597 CD1 ILE A 40 -30.367 -7.178 4.689 1.00 5.04 C ATOM 0 H ILE A 40 -32.180 -4.174 2.929 1.00 3.82 H new ATOM 0 HA ILE A 40 -30.036 -4.833 1.170 1.00 4.18 H new ATOM 0 HB ILE A 40 -28.948 -5.713 3.156 1.00 4.46 H new ATOM 0 HG12 ILE A 40 -30.311 -5.156 5.370 1.00 4.61 H new ATOM 0 HG13 ILE A 40 -31.677 -5.530 4.338 1.00 4.61 H new ATOM 0 HG21 ILE A 40 -28.929 -3.581 4.440 1.00 4.32 H new ATOM 0 HG22 ILE A 40 -28.895 -3.295 2.684 1.00 4.32 H new ATOM 0 HG23 ILE A 40 -30.409 -3.073 3.593 1.00 4.32 H new ATOM 0 HD11 ILE A 40 -30.931 -7.516 5.558 1.00 5.04 H new ATOM 0 HD12 ILE A 40 -30.691 -7.732 3.808 1.00 5.04 H new ATOM 0 HD13 ILE A 40 -29.304 -7.352 4.856 1.00 5.04 H new ATOM 609 N VAL A 41 -32.190 -7.118 1.852 1.00 4.47 N ATOM 610 CA VAL A 41 -32.668 -8.410 1.379 1.00 4.80 C ATOM 611 C VAL A 41 -32.968 -8.347 -0.122 1.00 4.72 C ATOM 612 O VAL A 41 -32.495 -9.175 -0.897 1.00 5.04 O ATOM 613 CB VAL A 41 -33.936 -8.863 2.138 1.00 4.99 C ATOM 614 CG1 VAL A 41 -34.462 -10.175 1.580 1.00 5.34 C ATOM 615 CG2 VAL A 41 -33.649 -9.000 3.625 1.00 5.37 C ATOM 0 H VAL A 41 -32.881 -6.577 2.372 1.00 4.47 H new ATOM 0 HA VAL A 41 -31.879 -9.138 1.567 1.00 4.80 H new ATOM 0 HB VAL A 41 -34.702 -8.100 2.000 1.00 4.99 H new ATOM 0 HG11 VAL A 41 -35.354 -10.473 2.131 1.00 5.34 H new ATOM 0 HG12 VAL A 41 -34.711 -10.049 0.526 1.00 5.34 H new ATOM 0 HG13 VAL A 41 -33.698 -10.946 1.682 1.00 5.34 H new ATOM 0 HG21 VAL A 41 -34.554 -9.320 4.142 1.00 5.37 H new ATOM 0 HG22 VAL A 41 -32.863 -9.740 3.777 1.00 5.37 H new ATOM 0 HG23 VAL A 41 -33.324 -8.039 4.023 1.00 5.37 H new ATOM 625 N HIS A 42 -33.712 -7.323 -0.527 1.00 4.36 N ATOM 626 CA HIS A 42 -34.199 -7.207 -1.903 1.00 4.38 C ATOM 627 C HIS A 42 -33.134 -6.593 -2.823 1.00 4.19 C ATOM 628 O HIS A 42 -33.373 -6.374 -4.008 1.00 4.21 O ATOM 629 CB HIS A 42 -35.473 -6.351 -1.913 1.00 4.29 C ATOM 630 CG HIS A 42 -36.315 -6.482 -3.152 1.00 4.59 C ATOM 631 ND1 HIS A 42 -37.304 -7.431 -3.286 1.00 4.88 N ATOM 632 CD2 HIS A 42 -36.335 -5.759 -4.300 1.00 5.00 C ATOM 633 CE1 HIS A 42 -37.896 -7.289 -4.457 1.00 5.32 C ATOM 634 NE2 HIS A 42 -37.327 -6.284 -5.089 1.00 5.35 N ATOM 0 H HIS A 42 -33.994 -6.554 0.081 1.00 4.36 H new ATOM 0 HA HIS A 42 -34.422 -8.204 -2.282 1.00 4.38 H new ATOM 0 HB2 HIS A 42 -36.080 -6.620 -1.049 1.00 4.29 H new ATOM 0 HB3 HIS A 42 -35.191 -5.305 -1.792 1.00 4.29 H new ATOM 0 HD2 HIS A 42 -35.692 -4.927 -4.546 1.00 5.00 H new ATOM 0 HE1 HIS A 42 -38.708 -7.894 -4.833 1.00 5.32 H new ATOM 0 HE2 HIS A 42 -37.583 -5.949 -6.018 1.00 5.35 H new ATOM 643 N MET A 43 -31.960 -6.322 -2.270 1.00 4.14 N ATOM 644 CA MET A 43 -30.881 -5.676 -3.016 1.00 4.14 C ATOM 645 C MET A 43 -30.307 -6.590 -4.094 1.00 4.46 C ATOM 646 O MET A 43 -29.692 -6.114 -5.045 1.00 4.53 O ATOM 647 CB MET A 43 -29.766 -5.199 -2.071 1.00 4.26 C ATOM 648 CG MET A 43 -28.962 -6.312 -1.415 1.00 4.64 C ATOM 649 SD MET A 43 -27.642 -6.955 -2.468 1.00 4.92 S ATOM 650 CE MET A 43 -26.686 -5.469 -2.767 1.00 5.73 C ATOM 0 H MET A 43 -31.727 -6.540 -1.301 1.00 4.14 H new ATOM 0 HA MET A 43 -31.313 -4.807 -3.513 1.00 4.14 H new ATOM 0 HB2 MET A 43 -29.084 -4.560 -2.631 1.00 4.26 H new ATOM 0 HB3 MET A 43 -30.211 -4.583 -1.290 1.00 4.26 H new ATOM 0 HG2 MET A 43 -28.528 -5.939 -0.487 1.00 4.64 H new ATOM 0 HG3 MET A 43 -29.634 -7.127 -1.148 1.00 4.64 H new ATOM 0 HE1 MET A 43 -25.623 -5.704 -2.716 1.00 5.73 H new ATOM 0 HE2 MET A 43 -26.924 -5.076 -3.755 1.00 5.73 H new ATOM 0 HE3 MET A 43 -26.929 -4.722 -2.011 1.00 5.73 H new ATOM 1066 N GLN A 76 22.532 -7.628 3.248 1.00 5.05 N ATOM 1067 CA GLN A 76 23.164 -6.571 3.999 1.00 4.93 C ATOM 1068 C GLN A 76 24.320 -7.098 4.837 1.00 4.67 C ATOM 1069 O GLN A 76 24.196 -8.099 5.547 1.00 4.88 O ATOM 1070 CB GLN A 76 22.163 -5.855 4.902 1.00 5.47 C ATOM 1071 CG GLN A 76 22.702 -4.547 5.455 1.00 5.74 C ATOM 1072 CD GLN A 76 21.892 -4.020 6.622 1.00 6.61 C ATOM 1073 OE1 GLN A 76 22.169 -4.328 7.780 1.00 7.14 O ATOM 1074 NE2 GLN A 76 20.881 -3.222 6.327 1.00 7.04 N ATOM 0 HA GLN A 76 23.555 -5.858 3.273 1.00 4.93 H new ATOM 0 HB2 GLN A 76 21.250 -5.658 4.340 1.00 5.47 H new ATOM 0 HB3 GLN A 76 21.893 -6.511 5.730 1.00 5.47 H new ATOM 0 HG2 GLN A 76 23.735 -4.691 5.772 1.00 5.74 H new ATOM 0 HG3 GLN A 76 22.714 -3.800 4.661 1.00 5.74 H new ATOM 0 HE21 GLN A 76 20.682 -2.989 5.354 1.00 7.04 H new ATOM 0 HE22 GLN A 76 20.299 -2.839 7.072 1.00 7.04 H new ATOM 1083 N PRO A 77 25.469 -6.433 4.716 1.00 4.45 N ATOM 1084 CA PRO A 77 26.661 -6.707 5.524 1.00 4.52 C ATOM 1085 C PRO A 77 26.410 -6.557 7.021 1.00 5.11 C ATOM 1086 O PRO A 77 25.400 -5.989 7.437 1.00 5.41 O ATOM 1087 CB PRO A 77 27.630 -5.621 5.061 1.00 4.27 C ATOM 1088 CG PRO A 77 27.195 -5.309 3.688 1.00 4.17 C ATOM 1089 CD PRO A 77 25.708 -5.362 3.742 1.00 4.44 C ATOM 0 HA PRO A 77 27.014 -7.730 5.393 1.00 4.52 H new ATOM 0 HB2 PRO A 77 27.580 -4.742 5.704 1.00 4.27 H new ATOM 0 HB3 PRO A 77 28.662 -5.973 5.082 1.00 4.27 H new ATOM 0 HG2 PRO A 77 27.545 -4.325 3.375 1.00 4.17 H new ATOM 0 HG3 PRO A 77 27.591 -6.030 2.973 1.00 4.17 H new ATOM 0 HD2 PRO A 77 25.279 -4.414 4.066 1.00 4.44 H new ATOM 0 HD3 PRO A 77 25.274 -5.592 2.769 1.00 4.44 H new ATOM 1097 N PRO A 78 27.344 -7.053 7.849 1.00 5.63 N ATOM 1098 CA PRO A 78 27.242 -6.955 9.299 1.00 6.52 C ATOM 1099 C PRO A 78 27.347 -5.509 9.760 1.00 6.80 C ATOM 1100 O PRO A 78 28.401 -4.884 9.630 1.00 6.74 O ATOM 1101 CB PRO A 78 28.434 -7.780 9.799 1.00 7.14 C ATOM 1102 CG PRO A 78 29.403 -7.753 8.680 1.00 6.55 C ATOM 1103 CD PRO A 78 28.581 -7.732 7.433 1.00 5.69 C ATOM 0 HA PRO A 78 26.287 -7.315 9.681 1.00 6.52 H new ATOM 0 HB2 PRO A 78 28.862 -7.350 10.704 1.00 7.14 H new ATOM 0 HB3 PRO A 78 28.136 -8.800 10.041 1.00 7.14 H new ATOM 0 HG2 PRO A 78 30.046 -6.875 8.740 1.00 6.55 H new ATOM 0 HG3 PRO A 78 30.054 -8.627 8.705 1.00 6.55 H new ATOM 0 HD2 PRO A 78 29.084 -7.194 6.630 1.00 5.69 H new ATOM 0 HD3 PRO A 78 28.382 -8.739 7.066 1.00 5.69 H new ATOM 1111 N GLU A 79 26.243 -4.984 10.273 1.00 7.24 N ATOM 1112 CA GLU A 79 26.176 -3.617 10.777 1.00 7.85 C ATOM 1113 C GLU A 79 27.288 -3.344 11.780 1.00 8.62 C ATOM 1114 O GLU A 79 27.763 -2.220 11.901 1.00 8.98 O ATOM 1115 CB GLU A 79 24.820 -3.379 11.430 1.00 8.51 C ATOM 1116 CG GLU A 79 24.576 -4.265 12.640 1.00 9.18 C ATOM 1117 CD GLU A 79 23.131 -4.287 13.083 1.00 9.68 C ATOM 1118 OE1 GLU A 79 22.295 -4.901 12.383 1.00 9.76 O ATOM 1119 OE2 GLU A 79 22.826 -3.707 14.148 1.00 10.13 O ATOM 0 H GLU A 79 25.364 -5.496 10.352 1.00 7.24 H new ATOM 0 HA GLU A 79 26.305 -2.935 9.936 1.00 7.85 H new ATOM 0 HB2 GLU A 79 24.748 -2.334 11.732 1.00 8.51 H new ATOM 0 HB3 GLU A 79 24.034 -3.554 10.695 1.00 8.51 H new ATOM 0 HG2 GLU A 79 24.893 -5.282 12.407 1.00 9.18 H new ATOM 0 HG3 GLU A 79 25.197 -3.919 13.466 1.00 9.18 H new ATOM 1126 N GLU A 80 27.696 -4.384 12.485 1.00 9.00 N ATOM 1127 CA GLU A 80 28.807 -4.301 13.402 1.00 9.80 C ATOM 1128 C GLU A 80 30.066 -3.863 12.669 1.00 9.30 C ATOM 1129 O GLU A 80 30.728 -2.904 13.058 1.00 9.74 O ATOM 1130 CB GLU A 80 29.004 -5.669 14.049 1.00 10.33 C ATOM 1131 CG GLU A 80 30.419 -5.965 14.505 1.00 10.80 C ATOM 1132 CD GLU A 80 30.516 -7.322 15.169 1.00 11.40 C ATOM 1133 OE1 GLU A 80 30.075 -7.455 16.330 1.00 11.78 O ATOM 1134 OE2 GLU A 80 31.007 -8.266 14.523 1.00 11.61 O ATOM 0 H GLU A 80 27.264 -5.307 12.435 1.00 9.00 H new ATOM 0 HA GLU A 80 28.599 -3.560 14.174 1.00 9.80 H new ATOM 0 HB2 GLU A 80 28.338 -5.747 14.908 1.00 10.33 H new ATOM 0 HB3 GLU A 80 28.699 -6.437 13.339 1.00 10.33 H new ATOM 0 HG2 GLU A 80 31.093 -5.929 13.649 1.00 10.80 H new ATOM 0 HG3 GLU A 80 30.747 -5.194 15.202 1.00 10.80 H new ATOM 1141 N ILE A 81 30.366 -4.553 11.585 1.00 8.42 N ATOM 1142 CA ILE A 81 31.570 -4.293 10.834 1.00 7.96 C ATOM 1143 C ILE A 81 31.449 -3.022 10.014 1.00 7.34 C ATOM 1144 O ILE A 81 32.397 -2.244 9.953 1.00 7.45 O ATOM 1145 CB ILE A 81 31.940 -5.473 9.925 1.00 7.44 C ATOM 1146 CG1 ILE A 81 32.343 -6.679 10.771 1.00 8.39 C ATOM 1147 CG2 ILE A 81 33.058 -5.066 8.985 1.00 6.94 C ATOM 1148 CD1 ILE A 81 32.680 -7.905 9.953 1.00 8.28 C ATOM 0 H ILE A 81 29.786 -5.302 11.207 1.00 8.42 H new ATOM 0 HA ILE A 81 32.371 -4.160 11.562 1.00 7.96 H new ATOM 0 HB ILE A 81 31.074 -5.755 9.326 1.00 7.44 H new ATOM 0 HG12 ILE A 81 33.205 -6.412 11.382 1.00 8.39 H new ATOM 0 HG13 ILE A 81 31.530 -6.921 11.455 1.00 8.39 H new ATOM 0 HG21 ILE A 81 33.317 -5.907 8.342 1.00 6.94 H new ATOM 0 HG22 ILE A 81 32.730 -4.227 8.371 1.00 6.94 H new ATOM 0 HG23 ILE A 81 33.932 -4.771 9.565 1.00 6.94 H new ATOM 0 HD11 ILE A 81 32.957 -8.722 10.619 1.00 8.28 H new ATOM 0 HD12 ILE A 81 31.812 -8.197 9.361 1.00 8.28 H new ATOM 0 HD13 ILE A 81 33.514 -7.681 9.288 1.00 8.28 H new ATOM 1160 N VAL A 82 30.289 -2.792 9.398 1.00 6.83 N ATOM 1161 CA VAL A 82 30.092 -1.570 8.635 1.00 6.55 C ATOM 1162 C VAL A 82 30.358 -0.381 9.545 1.00 7.54 C ATOM 1163 O VAL A 82 30.969 0.602 9.138 1.00 7.57 O ATOM 1164 CB VAL A 82 28.676 -1.464 8.013 1.00 6.32 C ATOM 1165 CG1 VAL A 82 28.308 -2.738 7.280 1.00 5.50 C ATOM 1166 CG2 VAL A 82 27.628 -1.117 9.055 1.00 7.25 C ATOM 0 H VAL A 82 29.489 -3.425 9.414 1.00 6.83 H new ATOM 0 HA VAL A 82 30.791 -1.581 7.798 1.00 6.55 H new ATOM 0 HB VAL A 82 28.700 -0.649 7.290 1.00 6.32 H new ATOM 0 HG11 VAL A 82 27.310 -2.637 6.853 1.00 5.50 H new ATOM 0 HG12 VAL A 82 29.028 -2.919 6.482 1.00 5.50 H new ATOM 0 HG13 VAL A 82 28.321 -3.576 7.977 1.00 5.50 H new ATOM 0 HG21 VAL A 82 26.649 -1.052 8.579 1.00 7.25 H new ATOM 0 HG22 VAL A 82 27.608 -1.891 9.822 1.00 7.25 H new ATOM 0 HG23 VAL A 82 27.873 -0.159 9.513 1.00 7.25 H new ATOM 1176 N ALA A 83 29.925 -0.527 10.798 1.00 8.43 N ATOM 1177 CA ALA A 83 30.166 0.444 11.848 1.00 9.53 C ATOM 1178 C ALA A 83 31.658 0.617 12.091 1.00 9.70 C ATOM 1179 O ALA A 83 32.163 1.737 12.117 1.00 10.09 O ATOM 1180 CB ALA A 83 29.476 -0.023 13.112 1.00 10.39 C ATOM 0 H ALA A 83 29.390 -1.338 11.109 1.00 8.43 H new ATOM 0 HA ALA A 83 29.765 1.411 11.545 1.00 9.53 H new ATOM 0 HB1 ALA A 83 29.650 0.699 13.910 1.00 10.39 H new ATOM 0 HB2 ALA A 83 28.405 -0.112 12.930 1.00 10.39 H new ATOM 0 HB3 ALA A 83 29.876 -0.993 13.408 1.00 10.39 H new ATOM 1186 N ILE A 84 32.359 -0.501 12.248 1.00 9.53 N ATOM 1187 CA ILE A 84 33.799 -0.487 12.482 1.00 9.80 C ATOM 1188 C ILE A 84 34.526 0.193 11.329 1.00 9.04 C ATOM 1189 O ILE A 84 35.462 0.964 11.540 1.00 9.43 O ATOM 1190 CB ILE A 84 34.333 -1.927 12.650 1.00 9.84 C ATOM 1191 CG1 ILE A 84 33.762 -2.550 13.921 1.00 10.78 C ATOM 1192 CG2 ILE A 84 35.856 -1.935 12.688 1.00 10.13 C ATOM 1193 CD1 ILE A 84 33.586 -4.043 13.836 1.00 10.71 C ATOM 0 H ILE A 84 31.950 -1.435 12.217 1.00 9.53 H new ATOM 0 HA ILE A 84 33.985 0.074 13.398 1.00 9.80 H new ATOM 0 HB ILE A 84 34.013 -2.520 11.793 1.00 9.84 H new ATOM 0 HG12 ILE A 84 34.422 -2.318 14.757 1.00 10.78 H new ATOM 0 HG13 ILE A 84 32.798 -2.091 14.139 1.00 10.78 H new ATOM 0 HG21 ILE A 84 36.212 -2.958 12.807 1.00 10.13 H new ATOM 0 HG22 ILE A 84 36.245 -1.521 11.758 1.00 10.13 H new ATOM 0 HG23 ILE A 84 36.202 -1.331 13.527 1.00 10.13 H new ATOM 0 HD11 ILE A 84 33.176 -4.415 14.775 1.00 10.71 H new ATOM 0 HD12 ILE A 84 32.902 -4.283 13.022 1.00 10.71 H new ATOM 0 HD13 ILE A 84 34.552 -4.513 13.650 1.00 10.71 H new ATOM 1205 N ILE A 85 34.070 -0.080 10.118 1.00 8.01 N ATOM 1206 CA ILE A 85 34.684 0.468 8.921 1.00 7.27 C ATOM 1207 C ILE A 85 34.493 1.978 8.832 1.00 7.66 C ATOM 1208 O ILE A 85 35.443 2.715 8.568 1.00 7.73 O ATOM 1209 CB ILE A 85 34.118 -0.204 7.666 1.00 6.22 C ATOM 1210 CG1 ILE A 85 34.384 -1.704 7.731 1.00 6.07 C ATOM 1211 CG2 ILE A 85 34.728 0.400 6.415 1.00 5.61 C ATOM 1212 CD1 ILE A 85 33.708 -2.495 6.640 1.00 5.25 C ATOM 0 H ILE A 85 33.268 -0.684 9.938 1.00 8.01 H new ATOM 0 HA ILE A 85 35.753 0.265 8.983 1.00 7.27 H new ATOM 0 HB ILE A 85 33.042 -0.037 7.624 1.00 6.22 H new ATOM 0 HG12 ILE A 85 35.459 -1.875 7.676 1.00 6.07 H new ATOM 0 HG13 ILE A 85 34.050 -2.080 8.698 1.00 6.07 H new ATOM 0 HG21 ILE A 85 34.313 -0.091 5.535 1.00 5.61 H new ATOM 0 HG22 ILE A 85 34.501 1.465 6.377 1.00 5.61 H new ATOM 0 HG23 ILE A 85 35.809 0.260 6.433 1.00 5.61 H new ATOM 0 HD11 ILE A 85 33.946 -3.552 6.756 1.00 5.25 H new ATOM 0 HD12 ILE A 85 32.629 -2.357 6.706 1.00 5.25 H new ATOM 0 HD13 ILE A 85 34.059 -2.148 5.668 1.00 5.25 H new ATOM 1224 N THR A 86 33.273 2.444 9.065 1.00 8.07 N ATOM 1225 CA THR A 86 33.025 3.879 9.064 1.00 8.77 C ATOM 1226 C THR A 86 33.676 4.540 10.282 1.00 9.82 C ATOM 1227 O THR A 86 33.956 5.736 10.273 1.00 10.38 O ATOM 1228 CB THR A 86 31.516 4.244 8.945 1.00 9.14 C ATOM 1229 OG1 THR A 86 31.292 5.622 9.267 1.00 10.16 O ATOM 1230 CG2 THR A 86 30.636 3.367 9.814 1.00 9.36 C ATOM 0 H THR A 86 32.456 1.864 9.253 1.00 8.07 H new ATOM 0 HA THR A 86 33.492 4.278 8.164 1.00 8.77 H new ATOM 0 HB THR A 86 31.240 4.067 7.906 1.00 9.14 H new ATOM 0 HG1 THR A 86 31.846 6.187 8.689 1.00 10.16 H new ATOM 0 HG21 THR A 86 29.594 3.664 9.693 1.00 9.36 H new ATOM 0 HG22 THR A 86 30.753 2.325 9.516 1.00 9.36 H new ATOM 0 HG23 THR A 86 30.927 3.481 10.858 1.00 9.36 H new ATOM 1238 N SER A 87 33.951 3.750 11.317 1.00 10.16 N ATOM 1239 CA SER A 87 34.717 4.236 12.457 1.00 11.17 C ATOM 1240 C SER A 87 36.204 4.340 12.103 1.00 10.93 C ATOM 1241 O SER A 87 36.940 5.130 12.692 1.00 11.68 O ATOM 1242 CB SER A 87 34.526 3.320 13.664 1.00 11.77 C ATOM 1243 OG SER A 87 33.156 3.229 14.020 1.00 12.35 O ATOM 0 H SER A 87 33.656 2.776 11.388 1.00 10.16 H new ATOM 0 HA SER A 87 34.350 5.230 12.713 1.00 11.17 H new ATOM 0 HB2 SER A 87 34.913 2.327 13.436 1.00 11.77 H new ATOM 0 HB3 SER A 87 35.101 3.700 14.509 1.00 11.77 H new ATOM 0 HG SER A 87 32.679 2.696 13.351 1.00 12.35 H new ATOM 1249 N MET A 88 36.635 3.536 11.126 1.00 9.91 N ATOM 1250 CA MET A 88 38.014 3.575 10.638 1.00 9.62 C ATOM 1251 C MET A 88 38.270 4.871 9.890 1.00 9.52 C ATOM 1252 O MET A 88 39.407 5.342 9.804 1.00 9.66 O ATOM 1253 CB MET A 88 38.305 2.397 9.701 1.00 8.63 C ATOM 1254 CG MET A 88 38.368 1.040 10.382 1.00 8.93 C ATOM 1255 SD MET A 88 39.631 0.975 11.667 1.00 10.15 S ATOM 1256 CE MET A 88 39.549 -0.750 12.141 1.00 10.33 C ATOM 0 H MET A 88 36.045 2.849 10.657 1.00 9.91 H new ATOM 0 HA MET A 88 38.671 3.509 11.505 1.00 9.62 H new ATOM 0 HB2 MET A 88 37.535 2.365 8.930 1.00 8.63 H new ATOM 0 HB3 MET A 88 39.254 2.579 9.196 1.00 8.63 H new ATOM 0 HG2 MET A 88 37.396 0.810 10.819 1.00 8.93 H new ATOM 0 HG3 MET A 88 38.572 0.271 9.637 1.00 8.93 H new ATOM 0 HE1 MET A 88 39.872 -0.859 13.176 1.00 10.33 H new ATOM 0 HE2 MET A 88 38.524 -1.106 12.042 1.00 10.33 H new ATOM 0 HE3 MET A 88 40.201 -1.337 11.494 1.00 10.33 H new ATOM 1266 N GLY A 89 37.208 5.435 9.339 1.00 9.41 N ATOM 1267 CA GLY A 89 37.322 6.654 8.571 1.00 9.53 C ATOM 1268 C GLY A 89 36.574 6.564 7.259 1.00 8.82 C ATOM 1269 O GLY A 89 36.513 7.527 6.496 1.00 9.04 O ATOM 0 H GLY A 89 36.260 5.065 9.412 1.00 9.41 H new ATOM 0 HA2 GLY A 89 36.933 7.489 9.154 1.00 9.53 H new ATOM 0 HA3 GLY A 89 38.374 6.864 8.376 1.00 9.53 H new ATOM 1273 N PHE A 90 35.999 5.399 6.998 1.00 8.10 N ATOM 1274 CA PHE A 90 35.246 5.177 5.777 1.00 7.50 C ATOM 1275 C PHE A 90 33.771 5.463 6.003 1.00 8.05 C ATOM 1276 O PHE A 90 33.379 5.949 7.063 1.00 8.89 O ATOM 1277 CB PHE A 90 35.449 3.742 5.287 1.00 6.45 C ATOM 1278 CG PHE A 90 36.889 3.430 4.992 1.00 6.07 C ATOM 1279 CD1 PHE A 90 37.619 4.220 4.122 1.00 6.07 C ATOM 1280 CD2 PHE A 90 37.508 2.337 5.578 1.00 5.98 C ATOM 1281 CE1 PHE A 90 38.942 3.929 3.843 1.00 5.89 C ATOM 1282 CE2 PHE A 90 38.829 2.041 5.302 1.00 5.84 C ATOM 1283 CZ PHE A 90 39.558 2.868 4.455 1.00 5.76 C ATOM 0 H PHE A 90 36.041 4.591 7.620 1.00 8.10 H new ATOM 0 HA PHE A 90 35.612 5.860 5.010 1.00 7.50 H new ATOM 0 HB2 PHE A 90 35.078 3.048 6.042 1.00 6.45 H new ATOM 0 HB3 PHE A 90 34.855 3.582 4.387 1.00 6.45 H new ATOM 0 HD1 PHE A 90 37.150 5.074 3.655 1.00 6.07 H new ATOM 0 HD2 PHE A 90 36.951 1.709 6.258 1.00 5.98 H new ATOM 0 HE1 PHE A 90 39.491 4.539 3.141 1.00 5.89 H new ATOM 0 HE2 PHE A 90 39.293 1.171 5.742 1.00 5.84 H new ATOM 0 HZ PHE A 90 40.606 2.675 4.280 1.00 5.76 H new ATOM 1293 N GLN A 91 32.961 5.180 5.001 1.00 7.71 N ATOM 1294 CA GLN A 91 31.534 5.396 5.090 1.00 8.28 C ATOM 1295 C GLN A 91 30.818 4.088 5.411 1.00 7.66 C ATOM 1296 O GLN A 91 31.278 3.028 5.000 1.00 6.72 O ATOM 1297 CB GLN A 91 31.032 5.956 3.770 1.00 8.59 C ATOM 1298 CG GLN A 91 29.824 6.857 3.917 1.00 9.30 C ATOM 1299 CD GLN A 91 29.340 7.422 2.595 1.00 9.79 C ATOM 1300 OE1 GLN A 91 30.259 7.650 1.670 1.00 10.05 O flip ATOM 1301 NE2 GLN A 91 28.149 7.669 2.416 1.00 10.16 N flip ATOM 0 H GLN A 91 33.273 4.796 4.109 1.00 7.71 H new ATOM 0 HA GLN A 91 31.326 6.106 5.891 1.00 8.28 H new ATOM 0 HB2 GLN A 91 31.836 6.515 3.292 1.00 8.59 H new ATOM 0 HB3 GLN A 91 30.780 5.129 3.106 1.00 8.59 H new ATOM 0 HG2 GLN A 91 29.014 6.296 4.384 1.00 9.30 H new ATOM 0 HG3 GLN A 91 30.071 7.679 4.588 1.00 9.30 H new ATOM 0 HE21 GLN A 91 27.472 7.478 3.155 1.00 10.16 H new ATOM 0 HE22 GLN A 91 27.838 8.064 1.529 1.00 10.16 H new ATOM 1310 N ARG A 92 29.711 4.156 6.139 1.00 8.25 N ATOM 1311 CA ARG A 92 28.941 2.958 6.479 1.00 7.79 C ATOM 1312 C ARG A 92 28.517 2.213 5.218 1.00 7.08 C ATOM 1313 O ARG A 92 28.785 1.026 5.071 1.00 6.21 O ATOM 1314 CB ARG A 92 27.696 3.328 7.272 1.00 8.69 C ATOM 1315 CG ARG A 92 26.871 2.119 7.668 1.00 8.30 C ATOM 1316 CD ARG A 92 25.386 2.417 7.642 1.00 8.98 C ATOM 1317 NE ARG A 92 24.989 3.402 8.644 1.00 10.14 N ATOM 1318 CZ ARG A 92 23.851 4.091 8.589 1.00 10.93 C ATOM 1319 NH1 ARG A 92 23.046 3.958 7.541 1.00 10.74 N ATOM 1320 NH2 ARG A 92 23.522 4.914 9.572 1.00 11.98 N ATOM 0 H ARG A 92 29.323 5.025 6.507 1.00 8.25 H new ATOM 0 HA ARG A 92 29.581 2.315 7.083 1.00 7.79 H new ATOM 0 HB2 ARG A 92 27.991 3.871 8.170 1.00 8.69 H new ATOM 0 HB3 ARG A 92 27.080 4.004 6.679 1.00 8.69 H new ATOM 0 HG2 ARG A 92 27.088 1.293 6.990 1.00 8.30 H new ATOM 0 HG3 ARG A 92 27.159 1.794 8.668 1.00 8.30 H new ATOM 0 HD2 ARG A 92 25.110 2.781 6.652 1.00 8.98 H new ATOM 0 HD3 ARG A 92 24.832 1.493 7.808 1.00 8.98 H new ATOM 0 HE ARG A 92 25.618 3.572 9.429 1.00 10.14 H new ATOM 0 HH11 ARG A 92 23.300 3.329 6.780 1.00 10.74 H new ATOM 0 HH12 ARG A 92 22.174 4.485 7.498 1.00 10.74 H new ATOM 0 HH21 ARG A 92 24.141 5.022 10.375 1.00 11.98 H new ATOM 0 HH22 ARG A 92 22.649 5.440 9.526 1.00 11.98 H new ATOM 1334 N ASN A 93 27.849 2.920 4.317 1.00 7.66 N ATOM 1335 CA ASN A 93 27.386 2.330 3.062 1.00 7.40 C ATOM 1336 C ASN A 93 28.560 1.822 2.234 1.00 6.66 C ATOM 1337 O ASN A 93 28.476 0.786 1.575 1.00 6.20 O ATOM 1338 CB ASN A 93 26.588 3.351 2.258 1.00 8.50 C ATOM 1339 CG ASN A 93 26.070 2.780 0.953 1.00 8.62 C ATOM 1340 OD1 ASN A 93 26.719 2.875 -0.086 1.00 8.59 O ATOM 1341 ND2 ASN A 93 24.895 2.177 1.002 1.00 9.02 N ATOM 0 H ASN A 93 27.614 3.906 4.429 1.00 7.66 H new ATOM 0 HA ASN A 93 26.742 1.485 3.304 1.00 7.40 H new ATOM 0 HB2 ASN A 93 25.748 3.704 2.856 1.00 8.50 H new ATOM 0 HB3 ASN A 93 27.217 4.217 2.049 1.00 8.50 H new ATOM 0 HD21 ASN A 93 24.495 1.769 0.157 1.00 9.02 H new ATOM 0 HD22 ASN A 93 24.388 2.119 1.885 1.00 9.02 H new ATOM 1348 N GLN A 94 29.659 2.552 2.294 1.00 6.68 N ATOM 1349 CA GLN A 94 30.884 2.157 1.617 1.00 6.08 C ATOM 1350 C GLN A 94 31.405 0.863 2.221 1.00 5.11 C ATOM 1351 O GLN A 94 31.884 -0.026 1.514 1.00 4.70 O ATOM 1352 CB GLN A 94 31.906 3.289 1.728 1.00 6.39 C ATOM 1353 CG GLN A 94 33.360 2.878 1.572 1.00 5.72 C ATOM 1354 CD GLN A 94 34.260 4.077 1.347 1.00 6.13 C ATOM 1355 OE1 GLN A 94 34.736 4.692 2.301 1.00 6.28 O ATOM 1356 NE2 GLN A 94 34.504 4.422 0.093 1.00 6.56 N ATOM 0 H GLN A 94 29.729 3.430 2.809 1.00 6.68 H new ATOM 0 HA GLN A 94 30.693 1.975 0.559 1.00 6.08 H new ATOM 0 HB2 GLN A 94 31.676 4.038 0.970 1.00 6.39 H new ATOM 0 HB3 GLN A 94 31.785 3.770 2.699 1.00 6.39 H new ATOM 0 HG2 GLN A 94 33.684 2.342 2.464 1.00 5.72 H new ATOM 0 HG3 GLN A 94 33.455 2.189 0.733 1.00 5.72 H new ATOM 0 HE21 GLN A 94 34.092 3.888 -0.672 1.00 6.56 H new ATOM 0 HE22 GLN A 94 35.104 5.222 -0.108 1.00 6.56 H new ATOM 1365 N ALA A 95 31.280 0.762 3.534 1.00 5.10 N ATOM 1366 CA ALA A 95 31.605 -0.452 4.256 1.00 4.58 C ATOM 1367 C ALA A 95 30.678 -1.588 3.844 1.00 4.24 C ATOM 1368 O ALA A 95 31.109 -2.727 3.681 1.00 3.93 O ATOM 1369 CB ALA A 95 31.506 -0.189 5.746 1.00 5.22 C ATOM 0 H ALA A 95 30.949 1.522 4.128 1.00 5.10 H new ATOM 0 HA ALA A 95 32.624 -0.753 4.013 1.00 4.58 H new ATOM 0 HB1 ALA A 95 31.750 -1.100 6.293 1.00 5.22 H new ATOM 0 HB2 ALA A 95 32.206 0.599 6.024 1.00 5.22 H new ATOM 0 HB3 ALA A 95 30.491 0.123 5.994 1.00 5.22 H new ATOM 1375 N ILE A 96 29.400 -1.263 3.668 1.00 4.61 N ATOM 1376 CA ILE A 96 28.422 -2.233 3.200 1.00 4.48 C ATOM 1377 C ILE A 96 28.812 -2.780 1.832 1.00 4.45 C ATOM 1378 O ILE A 96 28.902 -3.992 1.644 1.00 4.33 O ATOM 1379 CB ILE A 96 26.995 -1.635 3.136 1.00 5.19 C ATOM 1380 CG1 ILE A 96 26.341 -1.686 4.511 1.00 5.44 C ATOM 1381 CG2 ILE A 96 26.140 -2.370 2.127 1.00 5.34 C ATOM 1382 CD1 ILE A 96 25.944 -0.333 5.029 1.00 6.39 C ATOM 0 H ILE A 96 29.020 -0.333 3.844 1.00 4.61 H new ATOM 0 HA ILE A 96 28.414 -3.047 3.924 1.00 4.48 H new ATOM 0 HB ILE A 96 27.079 -0.596 2.818 1.00 5.19 H new ATOM 0 HG12 ILE A 96 25.458 -2.323 4.462 1.00 5.44 H new ATOM 0 HG13 ILE A 96 27.030 -2.150 5.217 1.00 5.44 H new ATOM 0 HG21 ILE A 96 25.144 -1.928 2.104 1.00 5.34 H new ATOM 0 HG22 ILE A 96 26.595 -2.292 1.139 1.00 5.34 H new ATOM 0 HG23 ILE A 96 26.065 -3.420 2.410 1.00 5.34 H new ATOM 0 HD11 ILE A 96 25.484 -0.440 6.012 1.00 6.39 H new ATOM 0 HD12 ILE A 96 26.828 0.300 5.109 1.00 6.39 H new ATOM 0 HD13 ILE A 96 25.231 0.124 4.343 1.00 6.39 H new ATOM 1394 N GLN A 97 29.066 -1.881 0.892 1.00 4.95 N ATOM 1395 CA GLN A 97 29.495 -2.268 -0.446 1.00 5.42 C ATOM 1396 C GLN A 97 30.698 -3.190 -0.378 1.00 5.09 C ATOM 1397 O GLN A 97 30.739 -4.244 -1.018 1.00 5.57 O ATOM 1398 CB GLN A 97 29.859 -1.041 -1.266 1.00 6.13 C ATOM 1399 CG GLN A 97 30.401 -1.386 -2.641 1.00 6.88 C ATOM 1400 CD GLN A 97 30.669 -0.170 -3.504 1.00 7.78 C ATOM 1401 OE1 GLN A 97 29.876 0.876 -3.334 1.00 8.13 O flip ATOM 1402 NE2 GLN A 97 31.577 -0.177 -4.335 1.00 8.36 N flip ATOM 0 H GLN A 97 28.982 -0.874 1.031 1.00 4.95 H new ATOM 0 HA GLN A 97 28.665 -2.791 -0.922 1.00 5.42 H new ATOM 0 HB2 GLN A 97 28.977 -0.410 -1.377 1.00 6.13 H new ATOM 0 HB3 GLN A 97 30.603 -0.456 -0.725 1.00 6.13 H new ATOM 0 HG2 GLN A 97 31.325 -1.953 -2.528 1.00 6.88 H new ATOM 0 HG3 GLN A 97 29.690 -2.035 -3.152 1.00 6.88 H new ATOM 0 HE21 GLN A 97 32.168 -1.002 -4.438 1.00 8.36 H new ATOM 0 HE22 GLN A 97 31.738 0.642 -4.921 1.00 8.36 H new ATOM 1411 N ALA A 98 31.663 -2.789 0.426 1.00 4.57 N ATOM 1412 CA ALA A 98 32.881 -3.548 0.584 1.00 4.55 C ATOM 1413 C ALA A 98 32.581 -4.946 1.101 1.00 4.70 C ATOM 1414 O ALA A 98 32.950 -5.932 0.475 1.00 5.41 O ATOM 1415 CB ALA A 98 33.824 -2.818 1.518 1.00 4.17 C ATOM 0 H ALA A 98 31.623 -1.935 0.982 1.00 4.57 H new ATOM 0 HA ALA A 98 33.362 -3.649 -0.389 1.00 4.55 H new ATOM 0 HB1 ALA A 98 34.741 -3.395 1.633 1.00 4.17 H new ATOM 0 HB2 ALA A 98 34.062 -1.839 1.103 1.00 4.17 H new ATOM 0 HB3 ALA A 98 33.349 -2.694 2.491 1.00 4.17 H new ATOM 1421 N LEU A 99 31.862 -5.031 2.217 1.00 4.31 N ATOM 1422 CA LEU A 99 31.533 -6.315 2.814 1.00 4.67 C ATOM 1423 C LEU A 99 30.684 -7.165 1.879 1.00 5.10 C ATOM 1424 O LEU A 99 30.759 -8.386 1.915 1.00 5.77 O ATOM 1425 CB LEU A 99 30.797 -6.130 4.129 1.00 4.44 C ATOM 1426 CG LEU A 99 31.572 -5.406 5.216 1.00 4.61 C ATOM 1427 CD1 LEU A 99 30.654 -5.025 6.348 1.00 4.82 C ATOM 1428 CD2 LEU A 99 32.693 -6.275 5.725 1.00 5.40 C ATOM 0 H LEU A 99 31.498 -4.224 2.724 1.00 4.31 H new ATOM 0 HA LEU A 99 32.476 -6.831 2.997 1.00 4.67 H new ATOM 0 HB2 LEU A 99 29.876 -5.580 3.936 1.00 4.44 H new ATOM 0 HB3 LEU A 99 30.509 -7.112 4.505 1.00 4.44 H new ATOM 0 HG LEU A 99 31.999 -4.497 4.792 1.00 4.61 H new ATOM 0 HD11 LEU A 99 31.223 -4.507 7.120 1.00 4.82 H new ATOM 0 HD12 LEU A 99 29.868 -4.368 5.974 1.00 4.82 H new ATOM 0 HD13 LEU A 99 30.205 -5.924 6.770 1.00 4.82 H new ATOM 0 HD21 LEU A 99 33.240 -5.744 6.504 1.00 5.40 H new ATOM 0 HD22 LEU A 99 32.281 -7.197 6.135 1.00 5.40 H new ATOM 0 HD23 LEU A 99 33.370 -6.514 4.904 1.00 5.40 H new ATOM 1440 N ARG A 100 29.866 -6.524 1.055 1.00 5.01 N ATOM 1441 CA ARG A 100 29.093 -7.245 0.049 1.00 5.73 C ATOM 1442 C ARG A 100 30.032 -8.067 -0.820 1.00 6.63 C ATOM 1443 O ARG A 100 29.812 -9.256 -1.055 1.00 7.33 O ATOM 1444 CB ARG A 100 28.302 -6.273 -0.828 1.00 5.96 C ATOM 1445 CG ARG A 100 27.040 -5.730 -0.177 1.00 5.58 C ATOM 1446 CD ARG A 100 26.484 -4.546 -0.954 1.00 6.19 C ATOM 1447 NE ARG A 100 25.150 -4.155 -0.491 1.00 6.32 N ATOM 1448 CZ ARG A 100 24.611 -2.950 -0.686 1.00 7.08 C ATOM 1449 NH1 ARG A 100 25.255 -2.020 -1.377 1.00 7.71 N ATOM 1450 NH2 ARG A 100 23.417 -2.680 -0.188 1.00 7.36 N ATOM 0 H ARG A 100 29.720 -5.515 1.061 1.00 5.01 H new ATOM 0 HA ARG A 100 28.389 -7.903 0.558 1.00 5.73 H new ATOM 0 HB2 ARG A 100 28.947 -5.437 -1.097 1.00 5.96 H new ATOM 0 HB3 ARG A 100 28.031 -6.777 -1.756 1.00 5.96 H new ATOM 0 HG2 ARG A 100 26.288 -6.518 -0.123 1.00 5.58 H new ATOM 0 HG3 ARG A 100 27.258 -5.426 0.847 1.00 5.58 H new ATOM 0 HD2 ARG A 100 27.163 -3.699 -0.856 1.00 6.19 H new ATOM 0 HD3 ARG A 100 26.439 -4.798 -2.013 1.00 6.19 H new ATOM 0 HE ARG A 100 24.598 -4.849 0.013 1.00 6.32 H new ATOM 0 HH11 ARG A 100 26.175 -2.221 -1.768 1.00 7.71 H new ATOM 0 HH12 ARG A 100 24.830 -1.103 -1.518 1.00 7.71 H new ATOM 0 HH21 ARG A 100 22.913 -3.391 0.342 1.00 7.36 H new ATOM 0 HH22 ARG A 100 23.000 -1.761 -0.334 1.00 7.36 H new ATOM 1464 N ALA A 101 31.097 -7.420 -1.255 1.00 6.70 N ATOM 1465 CA ALA A 101 32.095 -8.046 -2.105 1.00 7.62 C ATOM 1466 C ALA A 101 33.024 -8.977 -1.313 1.00 7.91 C ATOM 1467 O ALA A 101 33.443 -10.016 -1.819 1.00 8.88 O ATOM 1468 CB ALA A 101 32.893 -6.962 -2.796 1.00 7.61 C ATOM 0 H ALA A 101 31.296 -6.445 -1.029 1.00 6.70 H new ATOM 0 HA ALA A 101 31.585 -8.665 -2.843 1.00 7.62 H new ATOM 0 HB1 ALA A 101 33.647 -7.418 -3.438 1.00 7.61 H new ATOM 0 HB2 ALA A 101 32.225 -6.348 -3.400 1.00 7.61 H new ATOM 0 HB3 ALA A 101 33.383 -6.338 -2.048 1.00 7.61 H new ATOM 1474 N THR A 102 33.346 -8.605 -0.081 1.00 7.24 N ATOM 1475 CA THR A 102 34.283 -9.371 0.735 1.00 7.76 C ATOM 1476 C THR A 102 33.606 -10.542 1.438 1.00 8.12 C ATOM 1477 O THR A 102 34.265 -11.316 2.136 1.00 8.79 O ATOM 1478 CB THR A 102 34.934 -8.471 1.799 1.00 7.19 C ATOM 1479 OG1 THR A 102 33.974 -8.114 2.803 1.00 6.44 O ATOM 1480 CG2 THR A 102 35.458 -7.209 1.147 1.00 6.79 C ATOM 0 H THR A 102 32.971 -7.775 0.378 1.00 7.24 H new ATOM 0 HA THR A 102 35.041 -9.762 0.056 1.00 7.76 H new ATOM 0 HB THR A 102 35.755 -9.018 2.263 1.00 7.19 H new ATOM 0 HG1 THR A 102 34.435 -7.946 3.651 1.00 6.44 H new ATOM 0 HG21 THR A 102 35.919 -6.573 1.903 1.00 6.79 H new ATOM 0 HG22 THR A 102 36.199 -7.470 0.392 1.00 6.79 H new ATOM 0 HG23 THR A 102 34.634 -6.674 0.676 1.00 6.79 H new ATOM 1488 N ASN A 103 32.293 -10.644 1.248 1.00 7.78 N ATOM 1489 CA ASN A 103 31.469 -11.666 1.890 1.00 8.03 C ATOM 1490 C ASN A 103 31.393 -11.419 3.396 1.00 7.69 C ATOM 1491 O ASN A 103 31.472 -12.350 4.198 1.00 8.43 O ATOM 1492 CB ASN A 103 32.003 -13.071 1.606 1.00 9.26 C ATOM 1493 CG ASN A 103 30.965 -14.151 1.853 1.00 9.66 C ATOM 1494 OD1 ASN A 103 29.721 -13.887 1.473 1.00 10.09 O flip ATOM 1495 ND2 ASN A 103 31.284 -15.231 2.352 1.00 9.74 N flip ATOM 0 H ASN A 103 31.767 -10.016 0.640 1.00 7.78 H new ATOM 0 HA ASN A 103 30.465 -11.599 1.471 1.00 8.03 H new ATOM 0 HB2 ASN A 103 32.339 -13.125 0.571 1.00 9.26 H new ATOM 0 HB3 ASN A 103 32.874 -13.259 2.234 1.00 9.26 H new ATOM 0 HD21 ASN A 103 32.251 -15.398 2.632 1.00 9.74 H new ATOM 0 HD22 ASN A 103 30.582 -15.959 2.485 1.00 9.74 H new ATOM 1502 N ASN A 104 31.244 -10.142 3.762 1.00 6.74 N ATOM 1503 CA ASN A 104 31.117 -9.713 5.161 1.00 6.57 C ATOM 1504 C ASN A 104 32.449 -9.833 5.891 1.00 7.31 C ATOM 1505 O ASN A 104 32.493 -9.865 7.120 1.00 7.80 O ATOM 1506 CB ASN A 104 30.044 -10.518 5.921 1.00 6.81 C ATOM 1507 CG ASN A 104 28.618 -10.296 5.420 1.00 7.28 C ATOM 1508 OD1 ASN A 104 28.460 -9.964 4.147 1.00 7.71 O flip ATOM 1509 ND2 ASN A 104 27.662 -10.419 6.181 1.00 7.45 N flip ATOM 0 H ASN A 104 31.208 -9.372 3.094 1.00 6.74 H new ATOM 0 HA ASN A 104 30.807 -8.668 5.138 1.00 6.57 H new ATOM 0 HB2 ASN A 104 30.282 -11.579 5.846 1.00 6.81 H new ATOM 0 HB3 ASN A 104 30.090 -10.255 6.978 1.00 6.81 H new ATOM 0 HD21 ASN A 104 27.816 -10.676 7.156 1.00 7.45 H new ATOM 0 HD22 ASN A 104 26.714 -10.265 5.838 1.00 7.45 H new ATOM 1516 N ASN A 105 33.536 -9.909 5.131 1.00 7.54 N ATOM 1517 CA ASN A 105 34.868 -9.916 5.719 1.00 8.24 C ATOM 1518 C ASN A 105 35.301 -8.490 6.012 1.00 7.62 C ATOM 1519 O ASN A 105 35.466 -7.681 5.101 1.00 6.99 O ATOM 1520 CB ASN A 105 35.882 -10.568 4.783 1.00 8.91 C ATOM 1521 CG ASN A 105 37.205 -10.823 5.483 1.00 9.80 C ATOM 1522 OD1 ASN A 105 38.099 -9.981 5.472 1.00 10.00 O ATOM 1523 ND2 ASN A 105 37.337 -11.978 6.111 1.00 10.49 N ATOM 0 H ASN A 105 33.521 -9.966 4.113 1.00 7.54 H new ATOM 0 HA ASN A 105 34.829 -10.494 6.642 1.00 8.24 H new ATOM 0 HB2 ASN A 105 35.480 -11.510 4.409 1.00 8.91 H new ATOM 0 HB3 ASN A 105 36.045 -9.925 3.918 1.00 8.91 H new ATOM 0 HD21 ASN A 105 38.202 -12.193 6.607 1.00 10.49 H new ATOM 0 HD22 ASN A 105 36.574 -12.655 6.100 1.00 10.49 H new ATOM 1530 N LEU A 106 35.477 -8.209 7.294 1.00 7.99 N ATOM 1531 CA LEU A 106 35.814 -6.874 7.782 1.00 7.70 C ATOM 1532 C LEU A 106 37.109 -6.358 7.165 1.00 7.69 C ATOM 1533 O LEU A 106 37.131 -5.314 6.516 1.00 6.94 O ATOM 1534 CB LEU A 106 35.947 -6.930 9.309 1.00 8.64 C ATOM 1535 CG LEU A 106 36.374 -5.631 10.009 1.00 8.79 C ATOM 1536 CD1 LEU A 106 35.746 -5.566 11.392 1.00 9.54 C ATOM 1537 CD2 LEU A 106 37.888 -5.544 10.127 1.00 9.40 C ATOM 0 H LEU A 106 35.390 -8.905 8.034 1.00 7.99 H new ATOM 0 HA LEU A 106 35.020 -6.185 7.493 1.00 7.70 H new ATOM 0 HB2 LEU A 106 34.988 -7.241 9.724 1.00 8.64 H new ATOM 0 HB3 LEU A 106 36.670 -7.706 9.560 1.00 8.64 H new ATOM 0 HG LEU A 106 36.030 -4.789 9.409 1.00 8.79 H new ATOM 0 HD11 LEU A 106 36.050 -4.644 11.887 1.00 9.54 H new ATOM 0 HD12 LEU A 106 34.660 -5.587 11.300 1.00 9.54 H new ATOM 0 HD13 LEU A 106 36.077 -6.421 11.982 1.00 9.54 H new ATOM 0 HD21 LEU A 106 38.161 -4.614 10.626 1.00 9.40 H new ATOM 0 HD22 LEU A 106 38.257 -6.390 10.707 1.00 9.40 H new ATOM 0 HD23 LEU A 106 38.332 -5.565 9.132 1.00 9.40 H new ATOM 1549 N GLU A 107 38.183 -7.088 7.412 1.00 8.63 N ATOM 1550 CA GLU A 107 39.506 -6.733 6.897 1.00 8.84 C ATOM 1551 C GLU A 107 39.488 -6.534 5.390 1.00 8.19 C ATOM 1552 O GLU A 107 39.945 -5.505 4.888 1.00 7.74 O ATOM 1553 CB GLU A 107 40.520 -7.810 7.253 1.00 10.06 C ATOM 1554 CG GLU A 107 40.829 -7.888 8.731 1.00 10.88 C ATOM 1555 CD GLU A 107 41.748 -6.776 9.194 1.00 11.25 C ATOM 1556 OE1 GLU A 107 42.850 -6.630 8.626 1.00 11.82 O ATOM 1557 OE2 GLU A 107 41.371 -6.036 10.131 1.00 11.09 O ATOM 0 H GLU A 107 38.169 -7.941 7.972 1.00 8.63 H new ATOM 0 HA GLU A 107 39.793 -5.790 7.363 1.00 8.84 H new ATOM 0 HB2 GLU A 107 40.143 -8.776 6.918 1.00 10.06 H new ATOM 0 HB3 GLU A 107 41.444 -7.621 6.707 1.00 10.06 H new ATOM 0 HG2 GLU A 107 39.898 -7.844 9.296 1.00 10.88 H new ATOM 0 HG3 GLU A 107 41.290 -8.851 8.952 1.00 10.88 H new ATOM 1564 N ARG A 108 38.961 -7.517 4.677 1.00 8.29 N ATOM 1565 CA ARG A 108 38.900 -7.447 3.226 1.00 8.02 C ATOM 1566 C ARG A 108 38.029 -6.289 2.777 1.00 6.88 C ATOM 1567 O ARG A 108 38.218 -5.759 1.692 1.00 6.69 O ATOM 1568 CB ARG A 108 38.348 -8.737 2.639 1.00 8.62 C ATOM 1569 CG ARG A 108 38.501 -8.846 1.133 1.00 8.99 C ATOM 1570 CD ARG A 108 37.872 -10.123 0.624 1.00 9.70 C ATOM 1571 NE ARG A 108 38.736 -11.283 0.835 1.00 10.72 N ATOM 1572 CZ ARG A 108 38.300 -12.512 1.114 1.00 11.45 C ATOM 1573 NH1 ARG A 108 37.007 -12.738 1.326 1.00 11.31 N ATOM 1574 NH2 ARG A 108 39.169 -13.513 1.196 1.00 12.41 N ATOM 0 H ARG A 108 38.571 -8.370 5.078 1.00 8.29 H new ATOM 0 HA ARG A 108 39.918 -7.296 2.867 1.00 8.02 H new ATOM 0 HB2 ARG A 108 38.853 -9.582 3.107 1.00 8.62 H new ATOM 0 HB3 ARG A 108 37.291 -8.816 2.893 1.00 8.62 H new ATOM 0 HG2 ARG A 108 38.033 -7.987 0.652 1.00 8.99 H new ATOM 0 HG3 ARG A 108 39.558 -8.824 0.867 1.00 8.99 H new ATOM 0 HD2 ARG A 108 36.920 -10.284 1.129 1.00 9.70 H new ATOM 0 HD3 ARG A 108 37.656 -10.021 -0.439 1.00 9.70 H new ATOM 0 HE ARG A 108 39.744 -11.142 0.764 1.00 10.72 H new ATOM 0 HH11 ARG A 108 36.340 -11.968 1.276 1.00 11.31 H new ATOM 0 HH12 ARG A 108 36.682 -13.681 1.539 1.00 11.31 H new ATOM 0 HH21 ARG A 108 40.163 -13.339 1.046 1.00 12.41 H new ATOM 0 HH22 ARG A 108 38.843 -14.456 1.409 1.00 12.41 H new ATOM 1588 N ALA A 109 37.048 -5.918 3.588 1.00 6.30 N ATOM 1589 CA ALA A 109 36.187 -4.806 3.243 1.00 5.34 C ATOM 1590 C ALA A 109 37.010 -3.537 3.179 1.00 5.09 C ATOM 1591 O ALA A 109 36.973 -2.805 2.197 1.00 4.76 O ATOM 1592 CB ALA A 109 35.068 -4.648 4.255 1.00 5.03 C ATOM 0 H ALA A 109 36.833 -6.367 4.478 1.00 6.30 H new ATOM 0 HA ALA A 109 35.736 -5.003 2.271 1.00 5.34 H new ATOM 0 HB1 ALA A 109 34.437 -3.806 3.971 1.00 5.03 H new ATOM 0 HB2 ALA A 109 34.469 -5.558 4.280 1.00 5.03 H new ATOM 0 HB3 ALA A 109 35.493 -4.466 5.242 1.00 5.03 H new ATOM 1598 N LEU A 110 37.774 -3.311 4.234 1.00 5.51 N ATOM 1599 CA LEU A 110 38.699 -2.192 4.303 1.00 5.52 C ATOM 1600 C LEU A 110 39.701 -2.293 3.164 1.00 5.67 C ATOM 1601 O LEU A 110 40.096 -1.292 2.573 1.00 5.40 O ATOM 1602 CB LEU A 110 39.419 -2.230 5.644 1.00 6.35 C ATOM 1603 CG LEU A 110 38.499 -2.284 6.857 1.00 6.65 C ATOM 1604 CD1 LEU A 110 39.256 -2.791 8.068 1.00 7.78 C ATOM 1605 CD2 LEU A 110 37.909 -0.916 7.128 1.00 6.44 C ATOM 0 H LEU A 110 37.771 -3.899 5.068 1.00 5.51 H new ATOM 0 HA LEU A 110 38.157 -1.251 4.211 1.00 5.52 H new ATOM 0 HB2 LEU A 110 40.076 -3.099 5.664 1.00 6.35 H new ATOM 0 HB3 LEU A 110 40.054 -1.348 5.725 1.00 6.35 H new ATOM 0 HG LEU A 110 37.682 -2.975 6.649 1.00 6.65 H new ATOM 0 HD11 LEU A 110 38.587 -2.825 8.928 1.00 7.78 H new ATOM 0 HD12 LEU A 110 39.637 -3.792 7.866 1.00 7.78 H new ATOM 0 HD13 LEU A 110 40.089 -2.122 8.283 1.00 7.78 H new ATOM 0 HD21 LEU A 110 37.253 -0.968 7.997 1.00 6.44 H new ATOM 0 HD22 LEU A 110 38.712 -0.205 7.321 1.00 6.44 H new ATOM 0 HD23 LEU A 110 37.336 -0.589 6.261 1.00 6.44 H new ATOM 1617 N ASP A 111 40.106 -3.522 2.881 1.00 6.32 N ATOM 1618 CA ASP A 111 40.972 -3.832 1.745 1.00 6.81 C ATOM 1619 C ASP A 111 40.336 -3.348 0.448 1.00 6.41 C ATOM 1620 O ASP A 111 40.953 -2.642 -0.351 1.00 6.49 O ATOM 1621 CB ASP A 111 41.176 -5.342 1.632 1.00 7.75 C ATOM 1622 CG ASP A 111 42.417 -5.698 0.842 1.00 8.59 C ATOM 1623 OD1 ASP A 111 43.495 -5.128 1.121 1.00 9.04 O ATOM 1624 OD2 ASP A 111 42.326 -6.563 -0.054 1.00 8.94 O ATOM 0 H ASP A 111 39.844 -4.339 3.433 1.00 6.32 H new ATOM 0 HA ASP A 111 41.927 -3.332 1.906 1.00 6.81 H new ATOM 0 HB2 ASP A 111 41.248 -5.772 2.631 1.00 7.75 H new ATOM 0 HB3 ASP A 111 40.304 -5.789 1.155 1.00 7.75 H new ATOM 1629 N TRP A 112 39.090 -3.757 0.267 1.00 6.15 N ATOM 1630 CA TRP A 112 38.305 -3.438 -0.914 1.00 6.12 C ATOM 1631 C TRP A 112 38.102 -1.940 -1.033 1.00 5.57 C ATOM 1632 O TRP A 112 38.296 -1.353 -2.098 1.00 5.97 O ATOM 1633 CB TRP A 112 36.953 -4.140 -0.816 1.00 6.03 C ATOM 1634 CG TRP A 112 36.105 -4.007 -2.049 1.00 6.48 C ATOM 1635 CD1 TRP A 112 35.124 -3.082 -2.275 1.00 6.79 C ATOM 1636 CD2 TRP A 112 36.164 -4.824 -3.223 1.00 7.05 C ATOM 1637 NE1 TRP A 112 34.575 -3.272 -3.520 1.00 7.45 N ATOM 1638 CE2 TRP A 112 35.195 -4.337 -4.122 1.00 7.60 C ATOM 1639 CE3 TRP A 112 36.946 -5.918 -3.605 1.00 7.41 C ATOM 1640 CZ2 TRP A 112 34.986 -4.910 -5.374 1.00 8.41 C ATOM 1641 CZ3 TRP A 112 36.735 -6.488 -4.847 1.00 8.25 C ATOM 1642 CH2 TRP A 112 35.765 -5.981 -5.720 1.00 8.69 C ATOM 0 H TRP A 112 38.589 -4.328 0.947 1.00 6.15 H new ATOM 0 HA TRP A 112 38.838 -3.781 -1.801 1.00 6.12 H new ATOM 0 HB2 TRP A 112 37.118 -5.198 -0.614 1.00 6.03 H new ATOM 0 HB3 TRP A 112 36.405 -3.735 0.035 1.00 6.03 H new ATOM 0 HD1 TRP A 112 34.824 -2.314 -1.577 1.00 6.79 H new ATOM 0 HE1 TRP A 112 33.828 -2.712 -3.930 1.00 7.45 H new ATOM 0 HE3 TRP A 112 37.702 -6.311 -2.941 1.00 7.41 H new ATOM 0 HZ2 TRP A 112 34.236 -4.523 -6.048 1.00 8.41 H new ATOM 0 HZ3 TRP A 112 37.328 -7.338 -5.149 1.00 8.25 H new ATOM 0 HH2 TRP A 112 35.629 -6.444 -6.686 1.00 8.69 H new ATOM 1653 N ILE A 113 37.712 -1.337 0.076 1.00 4.92 N ATOM 1654 CA ILE A 113 37.488 0.091 0.153 1.00 4.71 C ATOM 1655 C ILE A 113 38.770 0.858 -0.156 1.00 4.95 C ATOM 1656 O ILE A 113 38.755 1.852 -0.880 1.00 5.25 O ATOM 1657 CB ILE A 113 36.972 0.482 1.550 1.00 4.41 C ATOM 1658 CG1 ILE A 113 35.612 -0.171 1.811 1.00 4.22 C ATOM 1659 CG2 ILE A 113 36.879 1.991 1.678 1.00 4.75 C ATOM 1660 CD1 ILE A 113 34.979 0.215 3.124 1.00 4.30 C ATOM 0 H ILE A 113 37.541 -1.830 0.953 1.00 4.92 H new ATOM 0 HA ILE A 113 36.735 0.353 -0.590 1.00 4.71 H new ATOM 0 HB ILE A 113 37.677 0.121 2.299 1.00 4.41 H new ATOM 0 HG12 ILE A 113 34.933 0.096 1.001 1.00 4.22 H new ATOM 0 HG13 ILE A 113 35.731 -1.254 1.783 1.00 4.22 H new ATOM 0 HG21 ILE A 113 36.513 2.250 2.671 1.00 4.75 H new ATOM 0 HG22 ILE A 113 37.865 2.430 1.529 1.00 4.75 H new ATOM 0 HG23 ILE A 113 36.192 2.378 0.926 1.00 4.75 H new ATOM 0 HD11 ILE A 113 34.020 -0.292 3.228 1.00 4.30 H new ATOM 0 HD12 ILE A 113 35.635 -0.077 3.944 1.00 4.30 H new ATOM 0 HD13 ILE A 113 34.824 1.294 3.150 1.00 4.30 H new ATOM 1672 N PHE A 114 39.882 0.376 0.377 1.00 5.07 N ATOM 1673 CA PHE A 114 41.171 1.010 0.155 1.00 5.37 C ATOM 1674 C PHE A 114 41.590 0.872 -1.300 1.00 5.85 C ATOM 1675 O PHE A 114 42.276 1.731 -1.850 1.00 6.10 O ATOM 1676 CB PHE A 114 42.226 0.385 1.067 1.00 5.75 C ATOM 1677 CG PHE A 114 43.527 1.129 1.091 1.00 6.09 C ATOM 1678 CD1 PHE A 114 43.680 2.267 1.868 1.00 6.17 C ATOM 1679 CD2 PHE A 114 44.599 0.689 0.333 1.00 6.53 C ATOM 1680 CE1 PHE A 114 44.879 2.950 1.889 1.00 6.62 C ATOM 1681 CE2 PHE A 114 45.800 1.370 0.349 1.00 6.91 C ATOM 1682 CZ PHE A 114 45.933 2.513 1.139 1.00 6.92 C ATOM 0 H PHE A 114 39.917 -0.455 0.968 1.00 5.07 H new ATOM 0 HA PHE A 114 41.081 2.071 0.390 1.00 5.37 H new ATOM 0 HB2 PHE A 114 41.830 0.333 2.081 1.00 5.75 H new ATOM 0 HB3 PHE A 114 42.411 -0.639 0.744 1.00 5.75 H new ATOM 0 HD1 PHE A 114 42.852 2.623 2.463 1.00 6.17 H new ATOM 0 HD2 PHE A 114 44.495 -0.196 -0.277 1.00 6.53 H new ATOM 0 HE1 PHE A 114 44.984 3.834 2.501 1.00 6.62 H new ATOM 0 HE2 PHE A 114 46.631 1.021 -0.246 1.00 6.91 H new ATOM 0 HZ PHE A 114 46.869 3.051 1.157 1.00 6.92 H new