USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 490 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 44 MET CE :methyl 163:sc= -2.99! (180deg=-1.55) USER MOD Set 1.2: A 54 MET CE :methyl 157:sc= -3.57! (180deg=-4.21!) USER MOD Set 2.1: A 16 SER OG : rot 75:sc= 1.21 USER MOD Set 2.2: A 36 MET CE :methyl -157:sc= -1.69 (180deg=-4.93!) USER MOD Set 3.1: A 3 MET CE :methyl 148:sc= -0.405 (180deg=-1.64!) USER MOD Set 3.2: A 9 THR OG1 : rot -165:sc= -0.173 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0.229 X(o=0.23,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.19 USER MOD Single : A 13 GLN : amide:sc= -0.116! X(o=-0.12!,f=-0.092) USER MOD Single : A 17 LYS NZ :NH3+ -165:sc= 1.12 (180deg=0.788) USER MOD Single : A 19 HIS : no HD1:sc= -3.54! C(o=-3.5!,f=-5.5!) USER MOD Single : A 22 LYS NZ :NH3+ -112:sc= 0.424 (180deg=-0.00614) USER MOD Single : A 25 LYS NZ :NH3+ -111:sc= 1.16 (180deg=-0.568) USER MOD Single : A 26 MET CE :methyl -173:sc= -3.06 (180deg=-3.28!) USER MOD Single : A 28 MET CE :methyl -171:sc= -1.91 (180deg=-2.13) USER MOD Single : A 30 ASN : amide:sc= -3.71! C(o=-3.7!,f=-14!) USER MOD Single : A 31 LYS NZ :NH3+ -113:sc= 0.0799 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.203 X(o=-0.2,f=0) USER MOD Single : A 38 MET CE :methyl -156:sc= -0.163 (180deg=-0.757) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 173:sc= 0.0745 USER MOD Single : A 50 THR OG1 : rot 87:sc= 1.18 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ -174:sc= 1.06 (180deg=0.942) USER MOD Single : A 57 ASN : amide:sc= -7.95! C(o=-8!,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 7.242 -2.966 7.493 1.00 1.46 N ATOM 20 CA ASP A 2 6.778 -3.565 8.728 1.00 1.49 C ATOM 21 C ASP A 2 5.258 -3.562 8.757 1.00 1.38 C ATOM 22 O ASP A 2 4.617 -2.887 7.952 1.00 2.02 O ATOM 23 CB ASP A 2 7.326 -2.800 9.938 1.00 1.67 C ATOM 24 CG ASP A 2 6.761 -1.395 10.072 1.00 2.47 C ATOM 25 OD1 ASP A 2 5.625 -1.254 10.568 1.00 3.19 O ATOM 26 OD2 ASP A 2 7.440 -0.430 9.665 1.00 2.86 O ATOM 0 HA ASP A 2 7.140 -4.592 8.777 1.00 1.49 H new ATOM 0 HB2 ASP A 2 7.102 -3.361 10.845 1.00 1.67 H new ATOM 0 HB3 ASP A 2 8.412 -2.741 9.860 1.00 1.67 H new ATOM 31 N MET A 3 4.677 -4.323 9.668 1.00 1.15 N ATOM 32 CA MET A 3 3.234 -4.314 9.845 1.00 1.05 C ATOM 33 C MET A 3 2.881 -3.659 11.165 1.00 1.07 C ATOM 34 O MET A 3 1.743 -3.726 11.627 1.00 1.14 O ATOM 35 CB MET A 3 2.659 -5.728 9.787 1.00 1.24 C ATOM 36 CG MET A 3 2.753 -6.364 8.411 1.00 1.36 C ATOM 37 SD MET A 3 1.413 -7.527 8.099 1.00 1.67 S ATOM 38 CE MET A 3 0.004 -6.428 8.255 1.00 2.13 C ATOM 0 H MET A 3 5.179 -4.953 10.294 1.00 1.15 H new ATOM 0 HA MET A 3 2.794 -3.741 9.029 1.00 1.05 H new ATOM 0 HB2 MET A 3 3.186 -6.356 10.506 1.00 1.24 H new ATOM 0 HB3 MET A 3 1.614 -5.700 10.095 1.00 1.24 H new ATOM 0 HG2 MET A 3 2.737 -5.583 7.651 1.00 1.36 H new ATOM 0 HG3 MET A 3 3.708 -6.881 8.317 1.00 1.36 H new ATOM 0 HE1 MET A 3 -0.792 -6.759 7.588 1.00 2.13 H new ATOM 0 HE2 MET A 3 -0.356 -6.442 9.284 1.00 2.13 H new ATOM 0 HE3 MET A 3 0.302 -5.414 7.988 1.00 2.13 H new ATOM 48 N SER A 4 3.863 -2.994 11.745 1.00 1.15 N ATOM 49 CA SER A 4 3.696 -2.335 13.021 1.00 1.28 C ATOM 50 C SER A 4 2.967 -1.014 12.818 1.00 1.07 C ATOM 51 O SER A 4 2.228 -0.555 13.688 1.00 1.18 O ATOM 52 CB SER A 4 5.065 -2.106 13.663 1.00 1.60 C ATOM 53 OG SER A 4 4.943 -1.720 15.023 1.00 2.47 O ATOM 0 H SER A 4 4.796 -2.897 11.344 1.00 1.15 H new ATOM 0 HA SER A 4 3.102 -2.962 13.686 1.00 1.28 H new ATOM 0 HB2 SER A 4 5.658 -3.018 13.594 1.00 1.60 H new ATOM 0 HB3 SER A 4 5.602 -1.335 13.111 1.00 1.60 H new ATOM 0 HG SER A 4 5.835 -1.583 15.405 1.00 2.47 H new ATOM 59 N ASN A 5 3.184 -0.412 11.659 1.00 0.92 N ATOM 60 CA ASN A 5 2.519 0.833 11.307 1.00 0.84 C ATOM 61 C ASN A 5 1.280 0.568 10.462 1.00 0.63 C ATOM 62 O ASN A 5 0.513 1.483 10.163 1.00 0.61 O ATOM 63 CB ASN A 5 3.471 1.757 10.549 1.00 1.04 C ATOM 64 CG ASN A 5 4.619 2.259 11.407 1.00 1.37 C ATOM 65 OD1 ASN A 5 4.521 3.315 12.035 1.00 1.95 O ATOM 66 ND2 ASN A 5 5.715 1.513 11.444 1.00 1.83 N ATOM 0 H ASN A 5 3.818 -0.767 10.943 1.00 0.92 H new ATOM 0 HA ASN A 5 2.214 1.320 12.233 1.00 0.84 H new ATOM 0 HB2 ASN A 5 3.874 1.226 9.687 1.00 1.04 H new ATOM 0 HB3 ASN A 5 2.912 2.610 10.165 1.00 1.04 H new ATOM 0 HD21 ASN A 5 6.514 1.808 12.006 1.00 1.83 H new ATOM 0 HD22 ASN A 5 5.759 0.645 10.911 1.00 1.83 H new ATOM 73 N VAL A 6 1.087 -0.687 10.080 1.00 0.58 N ATOM 74 CA VAL A 6 -0.049 -1.070 9.253 1.00 0.45 C ATOM 75 C VAL A 6 -1.261 -1.375 10.127 1.00 0.46 C ATOM 76 O VAL A 6 -1.129 -2.004 11.174 1.00 0.57 O ATOM 77 CB VAL A 6 0.274 -2.301 8.376 1.00 0.47 C ATOM 78 CG1 VAL A 6 -0.898 -2.647 7.470 1.00 1.05 C ATOM 79 CG2 VAL A 6 1.525 -2.055 7.551 1.00 1.12 C ATOM 0 H VAL A 6 1.704 -1.459 10.331 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.272 -0.229 8.596 1.00 0.45 H new ATOM 0 HB VAL A 6 0.454 -3.148 9.038 1.00 0.47 H new ATOM 0 HG11 VAL A 6 -0.645 -3.517 6.864 1.00 1.05 H new ATOM 0 HG12 VAL A 6 -1.774 -2.872 8.078 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -1.116 -1.801 6.818 1.00 1.05 H new ATOM 0 HG21 VAL A 6 1.736 -2.933 6.940 1.00 1.12 H new ATOM 0 HG22 VAL A 6 1.370 -1.191 6.904 1.00 1.12 H new ATOM 0 HG23 VAL A 6 2.368 -1.864 8.216 1.00 1.12 H new ATOM 89 N VAL A 7 -2.432 -0.916 9.705 1.00 0.41 N ATOM 90 CA VAL A 7 -3.659 -1.164 10.453 1.00 0.48 C ATOM 91 C VAL A 7 -4.624 -2.042 9.650 1.00 0.44 C ATOM 92 O VAL A 7 -5.264 -2.944 10.197 1.00 0.58 O ATOM 93 CB VAL A 7 -4.352 0.161 10.865 1.00 0.58 C ATOM 94 CG1 VAL A 7 -4.701 1.016 9.655 1.00 1.33 C ATOM 95 CG2 VAL A 7 -5.593 -0.111 11.703 1.00 1.12 C ATOM 0 H VAL A 7 -2.559 -0.372 8.852 1.00 0.41 H new ATOM 0 HA VAL A 7 -3.381 -1.696 11.363 1.00 0.48 H new ATOM 0 HB VAL A 7 -3.641 0.722 11.472 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -5.185 1.935 9.986 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -3.791 1.262 9.108 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -5.378 0.464 9.003 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -6.060 0.834 11.979 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -6.298 -0.709 11.126 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -5.311 -0.653 12.606 1.00 1.12 H new ATOM 105 N LYS A 8 -4.707 -1.795 8.350 1.00 0.35 N ATOM 106 CA LYS A 8 -5.600 -2.547 7.483 1.00 0.40 C ATOM 107 C LYS A 8 -4.850 -3.008 6.249 1.00 0.32 C ATOM 108 O LYS A 8 -4.079 -2.255 5.663 1.00 0.39 O ATOM 109 CB LYS A 8 -6.794 -1.678 7.077 1.00 0.57 C ATOM 110 CG LYS A 8 -7.864 -2.407 6.289 1.00 0.84 C ATOM 111 CD LYS A 8 -8.679 -3.335 7.180 1.00 0.84 C ATOM 112 CE LYS A 8 -9.798 -4.022 6.415 1.00 1.38 C ATOM 113 NZ LYS A 8 -10.551 -4.975 7.277 1.00 1.76 N ATOM 0 H LYS A 8 -4.164 -1.076 7.872 1.00 0.35 H new ATOM 0 HA LYS A 8 -5.968 -3.419 8.023 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.245 -1.260 7.977 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -6.431 -0.839 6.483 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -8.526 -1.682 5.815 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.399 -2.984 5.490 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -8.022 -4.088 7.616 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -9.102 -2.764 8.007 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -10.482 -3.271 6.019 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -9.381 -4.556 5.561 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -11.306 -5.424 6.721 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -9.903 -5.706 7.635 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -10.970 -4.461 8.078 1.00 1.76 H new ATOM 127 N THR A 9 -5.060 -4.248 5.866 1.00 0.33 N ATOM 128 CA THR A 9 -4.408 -4.791 4.695 1.00 0.29 C ATOM 129 C THR A 9 -5.405 -5.554 3.835 1.00 0.32 C ATOM 130 O THR A 9 -6.179 -6.368 4.342 1.00 0.47 O ATOM 131 CB THR A 9 -3.249 -5.717 5.094 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.316 -5.010 5.919 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.532 -6.237 3.866 1.00 0.36 C ATOM 0 H THR A 9 -5.678 -4.900 6.349 1.00 0.33 H new ATOM 0 HA THR A 9 -4.006 -3.958 4.118 1.00 0.29 H new ATOM 0 HB THR A 9 -3.664 -6.560 5.648 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.478 -5.516 5.973 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.715 -6.891 4.171 1.00 0.36 H new ATOM 0 HG22 THR A 9 -3.232 -6.797 3.246 1.00 0.36 H new ATOM 0 HG23 THR A 9 -2.132 -5.399 3.296 1.00 0.36 H new ATOM 141 N TYR A 10 -5.399 -5.278 2.541 1.00 0.26 N ATOM 142 CA TYR A 10 -6.292 -5.958 1.622 1.00 0.28 C ATOM 143 C TYR A 10 -5.504 -6.883 0.712 1.00 0.26 C ATOM 144 O TYR A 10 -4.515 -6.471 0.097 1.00 0.31 O ATOM 145 CB TYR A 10 -7.071 -4.956 0.770 1.00 0.32 C ATOM 146 CG TYR A 10 -7.654 -3.802 1.552 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.826 -3.963 2.279 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.034 -2.559 1.571 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.365 -2.923 3.002 1.00 0.42 C ATOM 150 CE2 TYR A 10 -7.569 -1.511 2.298 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.717 -1.660 2.965 1.00 0.34 C ATOM 152 OH TYR A 10 -9.268 -0.667 3.742 1.00 0.35 O ATOM 0 H TYR A 10 -4.786 -4.589 2.105 1.00 0.26 H new ATOM 0 HA TYR A 10 -6.999 -6.540 2.214 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.410 -4.561 -0.002 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.879 -5.480 0.260 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -9.324 -4.921 2.277 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.123 -2.409 1.011 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -10.263 -3.065 3.586 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.053 -0.562 2.327 1.00 0.35 H new ATOM 0 HH TYR A 10 -8.744 0.155 3.642 1.00 0.35 H new ATOM 162 N ASP A 11 -5.931 -8.128 0.645 1.00 0.29 N ATOM 163 CA ASP A 11 -5.341 -9.085 -0.273 1.00 0.31 C ATOM 164 C ASP A 11 -5.890 -8.861 -1.671 1.00 0.29 C ATOM 165 O ASP A 11 -7.105 -8.886 -1.890 1.00 0.33 O ATOM 166 CB ASP A 11 -5.619 -10.525 0.169 1.00 0.41 C ATOM 167 CG ASP A 11 -4.843 -10.918 1.406 1.00 1.11 C ATOM 168 OD1 ASP A 11 -3.684 -11.362 1.269 1.00 1.55 O ATOM 169 OD2 ASP A 11 -5.385 -10.793 2.527 1.00 1.75 O ATOM 0 H ASP A 11 -6.687 -8.503 1.217 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.262 -8.934 -0.273 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -6.685 -10.642 0.362 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -5.366 -11.205 -0.644 1.00 0.41 H new ATOM 174 N LEU A 12 -4.993 -8.624 -2.609 1.00 0.27 N ATOM 175 CA LEU A 12 -5.376 -8.408 -3.989 1.00 0.28 C ATOM 176 C LEU A 12 -5.539 -9.744 -4.695 1.00 0.31 C ATOM 177 O LEU A 12 -4.807 -10.692 -4.422 1.00 0.35 O ATOM 178 CB LEU A 12 -4.336 -7.542 -4.713 1.00 0.30 C ATOM 179 CG LEU A 12 -4.481 -6.024 -4.522 1.00 0.38 C ATOM 180 CD1 LEU A 12 -5.910 -5.582 -4.796 1.00 0.84 C ATOM 181 CD2 LEU A 12 -4.050 -5.595 -3.131 1.00 0.67 C ATOM 0 H LEU A 12 -3.989 -8.576 -2.438 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.329 -7.879 -4.008 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.344 -7.839 -4.373 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.387 -7.762 -5.779 1.00 0.30 H new ATOM 0 HG LEU A 12 -3.822 -5.537 -5.241 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -5.991 -4.504 -4.655 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.179 -5.835 -5.822 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.586 -6.090 -4.108 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -4.166 -4.516 -3.031 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.669 -6.097 -2.387 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -3.005 -5.864 -2.975 1.00 0.67 H new ATOM 193 N GLN A 13 -6.501 -9.811 -5.604 1.00 0.39 N ATOM 194 CA GLN A 13 -6.792 -11.043 -6.331 1.00 0.48 C ATOM 195 C GLN A 13 -5.638 -11.442 -7.243 1.00 0.51 C ATOM 196 O GLN A 13 -5.533 -12.596 -7.666 1.00 0.61 O ATOM 197 CB GLN A 13 -8.074 -10.874 -7.136 1.00 0.66 C ATOM 198 CG GLN A 13 -9.325 -10.947 -6.279 1.00 0.90 C ATOM 199 CD GLN A 13 -10.572 -10.488 -7.006 1.00 0.94 C ATOM 200 OE1 GLN A 13 -11.662 -11.001 -6.766 1.00 1.77 O ATOM 201 NE2 GLN A 13 -10.429 -9.509 -7.884 1.00 1.12 N ATOM 0 H GLN A 13 -7.097 -9.023 -5.858 1.00 0.39 H new ATOM 0 HA GLN A 13 -6.925 -11.844 -5.604 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -8.049 -9.914 -7.652 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -8.120 -11.647 -7.903 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -9.466 -11.973 -5.940 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -9.184 -10.334 -5.389 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -9.507 -9.109 -8.056 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -11.241 -9.154 -8.389 1.00 1.12 H new ATOM 210 N ASP A 14 -4.786 -10.475 -7.545 1.00 0.54 N ATOM 211 CA ASP A 14 -3.572 -10.713 -8.320 1.00 0.71 C ATOM 212 C ASP A 14 -2.564 -11.519 -7.514 1.00 0.68 C ATOM 213 O ASP A 14 -1.770 -12.279 -8.068 1.00 0.90 O ATOM 214 CB ASP A 14 -2.966 -9.372 -8.741 1.00 0.87 C ATOM 215 CG ASP A 14 -1.534 -9.486 -9.230 1.00 1.26 C ATOM 216 OD1 ASP A 14 -1.328 -9.856 -10.407 1.00 1.84 O ATOM 217 OD2 ASP A 14 -0.612 -9.193 -8.437 1.00 1.58 O ATOM 0 H ASP A 14 -4.914 -9.503 -7.262 1.00 0.54 H new ATOM 0 HA ASP A 14 -3.829 -11.289 -9.209 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -3.578 -8.937 -9.531 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -3.000 -8.685 -7.896 1.00 0.87 H new ATOM 222 N GLY A 15 -2.629 -11.380 -6.202 1.00 0.51 N ATOM 223 CA GLY A 15 -1.668 -12.032 -5.343 1.00 0.60 C ATOM 224 C GLY A 15 -0.867 -11.030 -4.542 1.00 0.50 C ATOM 225 O GLY A 15 -0.194 -11.383 -3.577 1.00 0.68 O ATOM 0 H GLY A 15 -3.333 -10.825 -5.715 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -2.186 -12.710 -4.665 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -0.993 -12.639 -5.946 1.00 0.60 H new ATOM 229 N SER A 16 -0.930 -9.776 -4.956 1.00 0.37 N ATOM 230 CA SER A 16 -0.267 -8.700 -4.243 1.00 0.31 C ATOM 231 C SER A 16 -1.075 -8.308 -3.008 1.00 0.23 C ATOM 232 O SER A 16 -2.122 -8.895 -2.732 1.00 0.26 O ATOM 233 CB SER A 16 -0.082 -7.500 -5.166 1.00 0.41 C ATOM 234 OG SER A 16 0.557 -7.880 -6.377 1.00 0.91 O ATOM 0 H SER A 16 -1.438 -9.478 -5.789 1.00 0.37 H new ATOM 0 HA SER A 16 0.715 -9.043 -3.916 1.00 0.31 H new ATOM 0 HB2 SER A 16 -1.052 -7.054 -5.387 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.512 -6.737 -4.662 1.00 0.41 H new ATOM 0 HG SER A 16 -0.081 -8.357 -6.948 1.00 0.91 H new ATOM 240 N LYS A 17 -0.605 -7.315 -2.267 1.00 0.21 N ATOM 241 CA LYS A 17 -1.237 -6.973 -1.006 1.00 0.22 C ATOM 242 C LYS A 17 -1.050 -5.488 -0.707 1.00 0.28 C ATOM 243 O LYS A 17 0.071 -4.992 -0.676 1.00 0.52 O ATOM 244 CB LYS A 17 -0.578 -7.810 0.093 1.00 0.28 C ATOM 245 CG LYS A 17 -1.478 -8.204 1.251 1.00 0.66 C ATOM 246 CD LYS A 17 -0.667 -8.896 2.343 1.00 0.84 C ATOM 247 CE LYS A 17 -1.531 -9.387 3.494 1.00 1.06 C ATOM 248 NZ LYS A 17 -2.120 -10.725 3.239 1.00 1.30 N ATOM 0 H LYS A 17 0.201 -6.740 -2.514 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.306 -7.179 -1.055 1.00 0.22 H new ATOM 0 HB2 LYS A 17 -0.179 -8.718 -0.358 1.00 0.28 H new ATOM 0 HB3 LYS A 17 0.270 -7.252 0.490 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -1.967 -7.319 1.658 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -2.266 -8.869 0.898 1.00 0.66 H new ATOM 0 HD2 LYS A 17 -0.130 -9.741 1.911 1.00 0.84 H new ATOM 0 HD3 LYS A 17 0.083 -8.204 2.726 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -0.930 -9.426 4.403 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -2.332 -8.670 3.673 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -2.887 -10.902 3.919 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -2.501 -10.758 2.272 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -1.386 -11.454 3.347 1.00 1.30 H new ATOM 262 N VAL A 18 -2.135 -4.781 -0.446 1.00 0.20 N ATOM 263 CA VAL A 18 -2.041 -3.358 -0.167 1.00 0.23 C ATOM 264 C VAL A 18 -2.203 -3.115 1.327 1.00 0.21 C ATOM 265 O VAL A 18 -3.153 -3.586 1.954 1.00 0.25 O ATOM 266 CB VAL A 18 -3.072 -2.532 -0.984 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.499 -2.942 -0.662 1.00 0.31 C ATOM 268 CG2 VAL A 18 -2.870 -1.039 -0.763 1.00 0.34 C ATOM 0 H VAL A 18 -3.081 -5.162 -0.421 1.00 0.20 H new ATOM 0 HA VAL A 18 -1.054 -3.018 -0.479 1.00 0.23 H new ATOM 0 HB VAL A 18 -2.901 -2.746 -2.039 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.192 -2.343 -1.253 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.637 -3.997 -0.901 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.693 -2.781 0.398 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.604 -0.482 -1.346 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -2.995 -0.808 0.295 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -1.866 -0.757 -1.080 1.00 0.34 H new ATOM 278 N HIS A 19 -1.244 -2.408 1.899 1.00 0.22 N ATOM 279 CA HIS A 19 -1.212 -2.204 3.336 1.00 0.22 C ATOM 280 C HIS A 19 -1.474 -0.753 3.646 1.00 0.23 C ATOM 281 O HIS A 19 -0.691 0.120 3.285 1.00 0.31 O ATOM 282 CB HIS A 19 0.141 -2.612 3.946 1.00 0.29 C ATOM 283 CG HIS A 19 0.883 -3.682 3.200 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.497 -5.008 3.177 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.001 -3.608 2.442 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.346 -5.699 2.433 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.266 -4.875 1.978 1.00 0.39 N ATOM 0 H HIS A 19 -0.478 -1.966 1.391 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.985 -2.835 3.775 1.00 0.22 H new ATOM 0 HB2 HIS A 19 0.775 -1.728 4.007 1.00 0.29 H new ATOM 0 HB3 HIS A 19 -0.028 -2.954 4.967 1.00 0.29 H new ATOM 0 HD2 HIS A 19 2.579 -2.718 2.239 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.293 -6.759 2.233 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.049 -5.134 1.378 1.00 0.39 H new ATOM 296 N VAL A 20 -2.584 -0.499 4.300 1.00 0.20 N ATOM 297 CA VAL A 20 -2.914 0.840 4.712 1.00 0.27 C ATOM 298 C VAL A 20 -2.375 1.060 6.118 1.00 0.29 C ATOM 299 O VAL A 20 -2.463 0.180 6.984 1.00 0.35 O ATOM 300 CB VAL A 20 -4.436 1.105 4.651 1.00 0.35 C ATOM 301 CG1 VAL A 20 -5.076 0.331 3.512 1.00 0.57 C ATOM 302 CG2 VAL A 20 -5.122 0.804 5.965 1.00 0.73 C ATOM 0 H VAL A 20 -3.273 -1.206 4.557 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.452 1.547 4.023 1.00 0.27 H new ATOM 0 HB VAL A 20 -4.568 2.170 4.460 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.147 0.534 3.490 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -4.629 0.639 2.567 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.912 -0.736 3.660 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -6.189 1.005 5.873 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.971 -0.244 6.222 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.700 1.434 6.748 1.00 0.73 H new ATOM 312 N PHE A 21 -1.791 2.214 6.341 1.00 0.34 N ATOM 313 CA PHE A 21 -1.105 2.467 7.588 1.00 0.41 C ATOM 314 C PHE A 21 -1.986 3.266 8.526 1.00 0.50 C ATOM 315 O PHE A 21 -3.003 3.828 8.118 1.00 0.57 O ATOM 316 CB PHE A 21 0.211 3.207 7.331 1.00 0.46 C ATOM 317 CG PHE A 21 1.012 2.621 6.196 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.872 1.553 6.411 1.00 0.46 C ATOM 319 CD2 PHE A 21 0.899 3.136 4.913 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.601 1.013 5.369 1.00 0.50 C ATOM 321 CE2 PHE A 21 1.626 2.599 3.871 1.00 0.49 C ATOM 322 CZ PHE A 21 2.479 1.538 4.098 1.00 0.52 C ATOM 0 H PHE A 21 -1.776 2.990 5.679 1.00 0.34 H new ATOM 0 HA PHE A 21 -0.880 1.510 8.059 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.005 4.253 7.112 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.813 3.189 8.239 1.00 0.46 H new ATOM 0 HD1 PHE A 21 1.972 1.140 7.404 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.234 3.967 4.728 1.00 0.45 H new ATOM 0 HE1 PHE A 21 3.266 0.181 5.549 1.00 0.50 H new ATOM 0 HE2 PHE A 21 1.528 3.009 2.877 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.050 1.119 3.283 1.00 0.52 H new ATOM 332 N LYS A 22 -1.577 3.324 9.781 1.00 0.56 N ATOM 333 CA LYS A 22 -2.309 4.054 10.808 1.00 0.69 C ATOM 334 C LYS A 22 -2.227 5.554 10.551 1.00 0.82 C ATOM 335 O LYS A 22 -2.884 6.354 11.211 1.00 1.03 O ATOM 336 CB LYS A 22 -1.730 3.710 12.173 1.00 0.78 C ATOM 337 CG LYS A 22 -1.699 2.215 12.431 1.00 0.90 C ATOM 338 CD LYS A 22 -1.037 1.871 13.751 1.00 1.14 C ATOM 339 CE LYS A 22 -0.756 0.382 13.831 1.00 1.17 C ATOM 340 NZ LYS A 22 -0.241 -0.021 15.163 1.00 1.77 N ATOM 0 H LYS A 22 -0.730 2.868 10.119 1.00 0.56 H new ATOM 0 HA LYS A 22 -3.360 3.765 10.782 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -0.718 4.109 12.246 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -2.322 4.197 12.948 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -2.718 1.827 12.426 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -1.165 1.720 11.620 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -0.106 2.429 13.854 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -1.682 2.171 14.577 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -1.670 -0.171 13.615 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -0.030 0.109 13.065 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 0.752 -0.318 15.076 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 -0.305 0.784 15.818 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -0.808 -0.812 15.530 1.00 1.77 H new ATOM 354 N ASP A 23 -1.408 5.907 9.570 1.00 0.84 N ATOM 355 CA ASP A 23 -1.271 7.281 9.111 1.00 1.06 C ATOM 356 C ASP A 23 -2.541 7.724 8.390 1.00 1.15 C ATOM 357 O ASP A 23 -2.835 8.914 8.292 1.00 1.40 O ATOM 358 CB ASP A 23 -0.063 7.386 8.177 1.00 1.14 C ATOM 359 CG ASP A 23 0.147 8.784 7.636 1.00 1.26 C ATOM 360 OD1 ASP A 23 0.703 9.627 8.367 1.00 1.41 O ATOM 361 OD2 ASP A 23 -0.225 9.040 6.476 1.00 1.83 O ATOM 0 H ASP A 23 -0.817 5.244 9.068 1.00 0.84 H new ATOM 0 HA ASP A 23 -1.118 7.936 9.969 1.00 1.06 H new ATOM 0 HB2 ASP A 23 0.832 7.072 8.713 1.00 1.14 H new ATOM 0 HB3 ASP A 23 -0.194 6.696 7.344 1.00 1.14 H new ATOM 366 N GLY A 24 -3.302 6.750 7.905 1.00 1.05 N ATOM 367 CA GLY A 24 -4.534 7.050 7.206 1.00 1.21 C ATOM 368 C GLY A 24 -4.374 6.956 5.705 1.00 1.09 C ATOM 369 O GLY A 24 -5.326 7.176 4.954 1.00 1.27 O ATOM 0 H GLY A 24 -3.086 5.756 7.984 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -5.312 6.359 7.531 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -4.866 8.053 7.473 1.00 1.21 H new ATOM 373 N LYS A 25 -3.165 6.626 5.268 1.00 0.85 N ATOM 374 CA LYS A 25 -2.877 6.499 3.848 1.00 0.76 C ATOM 375 C LYS A 25 -2.513 5.060 3.507 1.00 0.55 C ATOM 376 O LYS A 25 -2.315 4.233 4.399 1.00 0.49 O ATOM 377 CB LYS A 25 -1.758 7.459 3.441 1.00 0.92 C ATOM 378 CG LYS A 25 -2.084 8.909 3.763 1.00 1.38 C ATOM 379 CD LYS A 25 -1.005 9.861 3.275 1.00 1.95 C ATOM 380 CE LYS A 25 -1.261 11.277 3.768 1.00 2.74 C ATOM 381 NZ LYS A 25 -1.171 11.364 5.250 1.00 3.23 N ATOM 0 H LYS A 25 -2.369 6.442 5.878 1.00 0.85 H new ATOM 0 HA LYS A 25 -3.772 6.765 3.285 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -0.838 7.176 3.952 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -1.572 7.361 2.371 1.00 0.92 H new ATOM 0 HG2 LYS A 25 -3.036 9.176 3.305 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -2.206 9.022 4.840 1.00 1.38 H new ATOM 0 HD2 LYS A 25 -0.030 9.521 3.625 1.00 1.95 H new ATOM 0 HD3 LYS A 25 -0.973 9.852 2.186 1.00 1.95 H new ATOM 0 HE2 LYS A 25 -0.537 11.956 3.318 1.00 2.74 H new ATOM 0 HE3 LYS A 25 -2.249 11.603 3.443 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 -2.116 11.543 5.645 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 -0.802 10.468 5.629 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 -0.532 12.141 5.514 1.00 3.23 H new ATOM 395 N MET A 26 -2.420 4.764 2.218 1.00 0.53 N ATOM 396 CA MET A 26 -2.289 3.390 1.759 1.00 0.43 C ATOM 397 C MET A 26 -0.961 3.157 1.051 1.00 0.50 C ATOM 398 O MET A 26 -0.462 4.037 0.353 1.00 0.90 O ATOM 399 CB MET A 26 -3.450 3.068 0.819 1.00 0.52 C ATOM 400 CG MET A 26 -4.808 3.215 1.484 1.00 0.54 C ATOM 401 SD MET A 26 -6.173 3.247 0.313 1.00 0.84 S ATOM 402 CE MET A 26 -5.674 1.933 -0.779 1.00 1.06 C ATOM 0 H MET A 26 -2.433 5.459 1.471 1.00 0.53 H new ATOM 0 HA MET A 26 -2.314 2.731 2.627 1.00 0.43 H new ATOM 0 HB2 MET A 26 -3.402 3.727 -0.048 1.00 0.52 H new ATOM 0 HB3 MET A 26 -3.340 2.048 0.450 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.955 2.390 2.181 1.00 0.54 H new ATOM 0 HG3 MET A 26 -4.820 4.133 2.071 1.00 0.54 H new ATOM 0 HE1 MET A 26 -6.346 1.898 -1.637 1.00 1.06 H new ATOM 0 HE2 MET A 26 -4.655 2.113 -1.123 1.00 1.06 H new ATOM 0 HE3 MET A 26 -5.715 0.983 -0.247 1.00 1.06 H new ATOM 412 N GLY A 27 -0.398 1.968 1.244 1.00 0.39 N ATOM 413 CA GLY A 27 0.850 1.609 0.600 1.00 0.45 C ATOM 414 C GLY A 27 0.740 0.329 -0.202 1.00 0.37 C ATOM 415 O GLY A 27 0.243 -0.686 0.293 1.00 0.42 O ATOM 0 H GLY A 27 -0.790 1.241 1.842 1.00 0.39 H new ATOM 0 HA2 GLY A 27 1.163 2.420 -0.057 1.00 0.45 H new ATOM 0 HA3 GLY A 27 1.626 1.495 1.357 1.00 0.45 H new ATOM 419 N MET A 28 1.207 0.375 -1.436 1.00 0.45 N ATOM 420 CA MET A 28 1.156 -0.779 -2.325 1.00 0.48 C ATOM 421 C MET A 28 2.439 -1.600 -2.224 1.00 0.46 C ATOM 422 O MET A 28 3.530 -1.042 -2.205 1.00 0.57 O ATOM 423 CB MET A 28 0.949 -0.314 -3.767 1.00 0.62 C ATOM 424 CG MET A 28 1.117 -1.411 -4.804 1.00 0.73 C ATOM 425 SD MET A 28 -0.429 -2.181 -5.338 1.00 0.76 S ATOM 426 CE MET A 28 -1.054 -2.896 -3.822 1.00 0.41 C ATOM 0 H MET A 28 1.630 1.205 -1.851 1.00 0.45 H new ATOM 0 HA MET A 28 0.320 -1.410 -2.023 1.00 0.48 H new ATOM 0 HB2 MET A 28 -0.051 0.109 -3.861 1.00 0.62 H new ATOM 0 HB3 MET A 28 1.656 0.487 -3.984 1.00 0.62 H new ATOM 0 HG2 MET A 28 1.621 -0.995 -5.676 1.00 0.73 H new ATOM 0 HG3 MET A 28 1.770 -2.182 -4.396 1.00 0.73 H new ATOM 0 HE1 MET A 28 -1.912 -3.530 -4.045 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.273 -3.494 -3.353 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.358 -2.100 -3.143 1.00 0.41 H new ATOM 436 N GLU A 29 2.292 -2.920 -2.146 1.00 0.41 N ATOM 437 CA GLU A 29 3.426 -3.830 -2.058 1.00 0.45 C ATOM 438 C GLU A 29 2.928 -5.232 -2.382 1.00 0.50 C ATOM 439 O GLU A 29 1.736 -5.423 -2.629 1.00 0.80 O ATOM 440 CB GLU A 29 4.009 -3.802 -0.638 1.00 0.52 C ATOM 441 CG GLU A 29 5.402 -4.392 -0.509 1.00 0.90 C ATOM 442 CD GLU A 29 6.481 -3.445 -0.984 1.00 1.66 C ATOM 443 OE1 GLU A 29 6.366 -2.932 -2.113 1.00 2.06 O ATOM 444 OE2 GLU A 29 7.445 -3.213 -0.222 1.00 2.22 O ATOM 0 H GLU A 29 1.385 -3.386 -2.142 1.00 0.41 H new ATOM 0 HA GLU A 29 4.206 -3.531 -2.758 1.00 0.45 H new ATOM 0 HB2 GLU A 29 4.034 -2.769 -0.291 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.337 -4.345 0.026 1.00 0.52 H new ATOM 0 HG2 GLU A 29 5.587 -4.654 0.533 1.00 0.90 H new ATOM 0 HG3 GLU A 29 5.456 -5.316 -1.084 1.00 0.90 H new ATOM 451 N ASN A 30 3.813 -6.207 -2.417 1.00 0.49 N ATOM 452 CA ASN A 30 3.365 -7.583 -2.484 1.00 0.57 C ATOM 453 C ASN A 30 3.123 -8.095 -1.066 1.00 0.57 C ATOM 454 O ASN A 30 3.363 -7.371 -0.097 1.00 0.72 O ATOM 455 CB ASN A 30 4.346 -8.478 -3.257 1.00 0.74 C ATOM 456 CG ASN A 30 5.722 -8.619 -2.621 1.00 0.87 C ATOM 457 OD1 ASN A 30 5.892 -8.518 -1.408 1.00 1.56 O ATOM 458 ND2 ASN A 30 6.717 -8.888 -3.449 1.00 1.08 N ATOM 0 H ASN A 30 4.825 -6.078 -2.401 1.00 0.49 H new ATOM 0 HA ASN A 30 2.430 -7.621 -3.043 1.00 0.57 H new ATOM 0 HB2 ASN A 30 3.906 -9.470 -3.360 1.00 0.74 H new ATOM 0 HB3 ASN A 30 4.466 -8.076 -4.263 1.00 0.74 H new ATOM 0 HD21 ASN A 30 7.661 -9.019 -3.086 1.00 1.08 H new ATOM 0 HD22 ASN A 30 6.540 -8.965 -4.451 1.00 1.08 H new ATOM 465 N LYS A 31 2.625 -9.319 -0.936 1.00 0.60 N ATOM 466 CA LYS A 31 2.305 -9.876 0.383 1.00 0.67 C ATOM 467 C LYS A 31 3.533 -9.974 1.306 1.00 0.81 C ATOM 468 O LYS A 31 3.394 -9.990 2.528 1.00 0.99 O ATOM 469 CB LYS A 31 1.656 -11.260 0.254 1.00 0.82 C ATOM 470 CG LYS A 31 2.620 -12.375 -0.125 1.00 0.89 C ATOM 471 CD LYS A 31 2.926 -12.381 -1.609 1.00 1.58 C ATOM 472 CE LYS A 31 1.851 -13.120 -2.389 1.00 2.00 C ATOM 473 NZ LYS A 31 2.175 -13.200 -3.836 1.00 2.72 N ATOM 0 H LYS A 31 2.433 -9.945 -1.718 1.00 0.60 H new ATOM 0 HA LYS A 31 1.601 -9.180 0.839 1.00 0.67 H new ATOM 0 HB2 LYS A 31 1.180 -11.514 1.201 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.866 -11.209 -0.496 1.00 0.82 H new ATOM 0 HG2 LYS A 31 3.547 -12.259 0.436 1.00 0.89 H new ATOM 0 HG3 LYS A 31 2.193 -13.336 0.161 1.00 0.89 H new ATOM 0 HD2 LYS A 31 3.002 -11.356 -1.971 1.00 1.58 H new ATOM 0 HD3 LYS A 31 3.893 -12.853 -1.782 1.00 1.58 H new ATOM 0 HE2 LYS A 31 1.737 -14.126 -1.986 1.00 2.00 H new ATOM 0 HE3 LYS A 31 0.895 -12.614 -2.258 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 1.492 -12.632 -4.377 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 3.135 -12.833 -3.998 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 2.126 -14.191 -4.149 1.00 2.72 H new ATOM 487 N PHE A 32 4.726 -10.028 0.725 1.00 0.88 N ATOM 488 CA PHE A 32 5.939 -10.258 1.507 1.00 1.15 C ATOM 489 C PHE A 32 6.547 -8.956 2.015 1.00 1.25 C ATOM 490 O PHE A 32 7.122 -8.909 3.102 1.00 1.58 O ATOM 491 CB PHE A 32 6.978 -11.004 0.670 1.00 1.33 C ATOM 492 CG PHE A 32 6.509 -12.341 0.177 1.00 1.42 C ATOM 493 CD1 PHE A 32 6.025 -13.288 1.061 1.00 1.57 C ATOM 494 CD2 PHE A 32 6.545 -12.646 -1.174 1.00 1.55 C ATOM 495 CE1 PHE A 32 5.589 -14.517 0.607 1.00 1.72 C ATOM 496 CE2 PHE A 32 6.112 -13.873 -1.634 1.00 1.79 C ATOM 497 CZ PHE A 32 5.652 -14.822 -0.731 1.00 1.84 C ATOM 0 H PHE A 32 4.881 -9.917 -0.277 1.00 0.88 H new ATOM 0 HA PHE A 32 5.653 -10.860 2.369 1.00 1.15 H new ATOM 0 HB2 PHE A 32 7.253 -10.387 -0.186 1.00 1.33 H new ATOM 0 HB3 PHE A 32 7.880 -11.143 1.266 1.00 1.33 H new ATOM 0 HD1 PHE A 32 5.988 -13.064 2.117 1.00 1.57 H new ATOM 0 HD2 PHE A 32 6.917 -11.914 -1.876 1.00 1.55 H new ATOM 0 HE1 PHE A 32 5.197 -15.241 1.306 1.00 1.72 H new ATOM 0 HE2 PHE A 32 6.131 -14.094 -2.691 1.00 1.79 H new ATOM 0 HZ PHE A 32 5.345 -15.797 -1.079 1.00 1.84 H new ATOM 507 N GLY A 33 6.424 -7.904 1.228 1.00 1.02 N ATOM 508 CA GLY A 33 7.076 -6.660 1.566 1.00 1.13 C ATOM 509 C GLY A 33 8.279 -6.415 0.686 1.00 1.18 C ATOM 510 O GLY A 33 9.258 -5.803 1.107 1.00 1.33 O ATOM 0 H GLY A 33 5.885 -7.888 0.362 1.00 1.02 H new ATOM 0 HA2 GLY A 33 6.370 -5.836 1.459 1.00 1.13 H new ATOM 0 HA3 GLY A 33 7.385 -6.681 2.611 1.00 1.13 H new ATOM 514 N LYS A 34 8.221 -6.947 -0.527 1.00 1.09 N ATOM 515 CA LYS A 34 9.223 -6.667 -1.540 1.00 1.16 C ATOM 516 C LYS A 34 8.672 -5.613 -2.480 1.00 1.09 C ATOM 517 O LYS A 34 7.577 -5.782 -3.024 1.00 1.06 O ATOM 518 CB LYS A 34 9.604 -7.930 -2.322 1.00 1.21 C ATOM 519 CG LYS A 34 10.694 -8.772 -1.670 1.00 1.70 C ATOM 520 CD LYS A 34 10.283 -9.293 -0.303 1.00 1.87 C ATOM 521 CE LYS A 34 11.417 -10.061 0.360 1.00 1.99 C ATOM 522 NZ LYS A 34 11.094 -10.429 1.763 1.00 2.39 N ATOM 0 H LYS A 34 7.482 -7.580 -0.833 1.00 1.09 H new ATOM 0 HA LYS A 34 10.129 -6.306 -1.053 1.00 1.16 H new ATOM 0 HB2 LYS A 34 8.714 -8.546 -2.449 1.00 1.21 H new ATOM 0 HB3 LYS A 34 9.935 -7.639 -3.319 1.00 1.21 H new ATOM 0 HG2 LYS A 34 10.936 -9.614 -2.319 1.00 1.70 H new ATOM 0 HG3 LYS A 34 11.600 -8.175 -1.571 1.00 1.70 H new ATOM 0 HD2 LYS A 34 9.986 -8.459 0.332 1.00 1.87 H new ATOM 0 HD3 LYS A 34 9.413 -9.941 -0.405 1.00 1.87 H new ATOM 0 HE2 LYS A 34 11.627 -10.964 -0.213 1.00 1.99 H new ATOM 0 HE3 LYS A 34 12.323 -9.456 0.343 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 11.892 -10.951 2.178 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 10.919 -9.566 2.317 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 10.244 -11.028 1.778 1.00 2.39 H new ATOM 536 N SER A 35 9.448 -4.558 -2.677 1.00 1.24 N ATOM 537 CA SER A 35 8.983 -3.348 -3.351 1.00 1.24 C ATOM 538 C SER A 35 8.291 -3.650 -4.677 1.00 1.03 C ATOM 539 O SER A 35 8.926 -4.062 -5.654 1.00 1.11 O ATOM 540 CB SER A 35 10.155 -2.396 -3.562 1.00 1.52 C ATOM 541 OG SER A 35 10.745 -2.052 -2.318 1.00 2.05 O ATOM 0 H SER A 35 10.421 -4.513 -2.374 1.00 1.24 H new ATOM 0 HA SER A 35 8.239 -2.876 -2.709 1.00 1.24 H new ATOM 0 HB2 SER A 35 10.899 -2.863 -4.207 1.00 1.52 H new ATOM 0 HB3 SER A 35 9.812 -1.495 -4.070 1.00 1.52 H new ATOM 0 HG SER A 35 11.497 -1.442 -2.470 1.00 2.05 H new ATOM 547 N MET A 36 6.979 -3.458 -4.684 1.00 0.86 N ATOM 548 CA MET A 36 6.165 -3.729 -5.849 1.00 0.70 C ATOM 549 C MET A 36 5.373 -2.487 -6.223 1.00 0.69 C ATOM 550 O MET A 36 4.524 -2.020 -5.465 1.00 0.94 O ATOM 551 CB MET A 36 5.235 -4.914 -5.565 1.00 0.58 C ATOM 552 CG MET A 36 4.523 -5.437 -6.793 1.00 0.87 C ATOM 553 SD MET A 36 3.017 -4.531 -7.194 1.00 0.90 S ATOM 554 CE MET A 36 2.076 -4.810 -5.700 1.00 0.45 C ATOM 0 H MET A 36 6.455 -3.110 -3.881 1.00 0.86 H new ATOM 0 HA MET A 36 6.805 -3.991 -6.692 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.816 -5.722 -5.121 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.492 -4.613 -4.826 1.00 0.58 H new ATOM 0 HG2 MET A 36 5.202 -5.391 -7.644 1.00 0.87 H new ATOM 0 HG3 MET A 36 4.275 -6.487 -6.640 1.00 0.87 H new ATOM 0 HE1 MET A 36 1.013 -4.690 -5.912 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.262 -5.821 -5.336 1.00 0.45 H new ATOM 0 HE3 MET A 36 2.378 -4.090 -4.940 1.00 0.45 H new ATOM 564 N ASN A 37 5.646 -1.968 -7.408 1.00 0.61 N ATOM 565 CA ASN A 37 5.183 -0.646 -7.792 1.00 0.63 C ATOM 566 C ASN A 37 3.966 -0.719 -8.705 1.00 0.51 C ATOM 567 O ASN A 37 3.812 -1.656 -9.490 1.00 0.64 O ATOM 568 CB ASN A 37 6.320 0.106 -8.482 1.00 0.87 C ATOM 569 CG ASN A 37 7.584 0.122 -7.642 1.00 1.13 C ATOM 570 OD1 ASN A 37 7.849 1.076 -6.910 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.368 -0.945 -7.735 1.00 1.15 N ATOM 0 H ASN A 37 6.190 -2.447 -8.126 1.00 0.61 H new ATOM 0 HA ASN A 37 4.881 -0.112 -6.891 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.531 -0.360 -9.445 1.00 0.87 H new ATOM 0 HB3 ASN A 37 6.007 1.130 -8.685 1.00 0.87 H new ATOM 0 HD21 ASN A 37 9.227 -0.996 -7.187 1.00 1.15 H new ATOM 0 HD22 ASN A 37 8.111 -1.714 -8.354 1.00 1.15 H new ATOM 578 N MET A 38 3.108 0.284 -8.594 1.00 0.50 N ATOM 579 CA MET A 38 1.890 0.364 -9.387 1.00 0.52 C ATOM 580 C MET A 38 1.609 1.811 -9.769 1.00 0.58 C ATOM 581 O MET A 38 1.781 2.713 -8.950 1.00 0.63 O ATOM 582 CB MET A 38 0.711 -0.220 -8.596 1.00 0.54 C ATOM 583 CG MET A 38 -0.647 0.158 -9.159 1.00 0.74 C ATOM 584 SD MET A 38 -2.011 -0.740 -8.398 1.00 0.73 S ATOM 585 CE MET A 38 -1.647 -2.415 -8.924 1.00 0.76 C ATOM 0 H MET A 38 3.236 1.066 -7.951 1.00 0.50 H new ATOM 0 HA MET A 38 2.021 -0.217 -10.300 1.00 0.52 H new ATOM 0 HB2 MET A 38 0.798 -1.306 -8.580 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.774 0.121 -7.562 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.804 1.228 -9.022 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.652 -0.030 -10.233 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.563 -3.005 -8.918 1.00 0.76 H new ATOM 0 HE2 MET A 38 -1.232 -2.398 -9.932 1.00 0.76 H new ATOM 0 HE3 MET A 38 -0.924 -2.862 -8.242 1.00 0.76 H new ATOM 595 N PRO A 39 1.205 2.052 -11.028 1.00 0.67 N ATOM 596 CA PRO A 39 0.818 3.386 -11.500 1.00 0.79 C ATOM 597 C PRO A 39 -0.416 3.918 -10.774 1.00 0.70 C ATOM 598 O PRO A 39 -1.148 3.165 -10.121 1.00 0.79 O ATOM 599 CB PRO A 39 0.513 3.175 -12.989 1.00 0.99 C ATOM 600 CG PRO A 39 1.187 1.894 -13.340 1.00 1.06 C ATOM 601 CD PRO A 39 1.118 1.052 -12.101 1.00 0.75 C ATOM 0 HA PRO A 39 1.601 4.122 -11.317 1.00 0.79 H new ATOM 0 HB2 PRO A 39 -0.561 3.119 -13.168 1.00 0.99 H new ATOM 0 HB3 PRO A 39 0.894 4.000 -13.591 1.00 0.99 H new ATOM 0 HG2 PRO A 39 0.688 1.404 -14.176 1.00 1.06 H new ATOM 0 HG3 PRO A 39 2.220 2.064 -13.642 1.00 1.06 H new ATOM 0 HD2 PRO A 39 0.190 0.482 -12.050 1.00 0.75 H new ATOM 0 HD3 PRO A 39 1.937 0.334 -12.053 1.00 0.75 H new ATOM 609 N GLU A 40 -0.650 5.211 -10.903 1.00 0.75 N ATOM 610 CA GLU A 40 -1.727 5.862 -10.188 1.00 0.81 C ATOM 611 C GLU A 40 -3.045 5.734 -10.941 1.00 0.68 C ATOM 612 O GLU A 40 -3.141 6.094 -12.116 1.00 0.79 O ATOM 613 CB GLU A 40 -1.403 7.337 -9.969 1.00 1.09 C ATOM 614 CG GLU A 40 -2.428 8.048 -9.110 1.00 1.50 C ATOM 615 CD GLU A 40 -2.256 9.543 -9.119 1.00 2.02 C ATOM 616 OE1 GLU A 40 -1.302 10.041 -8.500 1.00 2.41 O ATOM 617 OE2 GLU A 40 -3.089 10.232 -9.740 1.00 2.58 O ATOM 0 H GLU A 40 -0.104 5.832 -11.500 1.00 0.75 H new ATOM 0 HA GLU A 40 -1.831 5.367 -9.222 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -0.423 7.422 -9.500 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -1.338 7.836 -10.936 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -3.428 7.799 -9.464 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -2.353 7.684 -8.085 1.00 1.50 H new ATOM 624 N GLY A 41 -4.057 5.228 -10.255 1.00 0.68 N ATOM 625 CA GLY A 41 -5.375 5.138 -10.840 1.00 0.66 C ATOM 626 C GLY A 41 -5.729 3.726 -11.241 1.00 0.58 C ATOM 627 O GLY A 41 -6.675 3.504 -11.997 1.00 0.76 O ATOM 0 H GLY A 41 -3.987 4.877 -9.300 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -6.112 5.506 -10.127 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -5.427 5.786 -11.715 1.00 0.66 H new ATOM 631 N LYS A 42 -4.959 2.772 -10.742 1.00 0.50 N ATOM 632 CA LYS A 42 -5.227 1.369 -10.997 1.00 0.47 C ATOM 633 C LYS A 42 -6.394 0.892 -10.152 1.00 0.40 C ATOM 634 O LYS A 42 -6.535 1.290 -8.994 1.00 0.43 O ATOM 635 CB LYS A 42 -3.994 0.528 -10.679 1.00 0.58 C ATOM 636 CG LYS A 42 -2.861 0.682 -11.676 1.00 0.78 C ATOM 637 CD LYS A 42 -3.158 -0.062 -12.960 1.00 1.21 C ATOM 638 CE LYS A 42 -1.935 -0.134 -13.855 1.00 1.43 C ATOM 639 NZ LYS A 42 -2.207 -0.893 -15.100 1.00 2.29 N ATOM 0 H LYS A 42 -4.142 2.946 -10.157 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.478 1.255 -12.052 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.630 0.798 -9.688 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -4.285 -0.522 -10.636 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -2.705 1.739 -11.893 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.936 0.306 -11.240 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -3.500 -1.070 -12.727 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -3.970 0.435 -13.491 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -1.610 0.875 -14.108 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -1.115 -0.606 -13.313 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -1.348 -0.920 -15.685 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -2.493 -1.864 -14.859 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -2.972 -0.428 -15.630 1.00 2.29 H new ATOM 653 N VAL A 43 -7.224 0.041 -10.732 1.00 0.42 N ATOM 654 CA VAL A 43 -8.358 -0.513 -10.018 1.00 0.41 C ATOM 655 C VAL A 43 -7.934 -1.762 -9.254 1.00 0.39 C ATOM 656 O VAL A 43 -7.789 -2.842 -9.830 1.00 0.54 O ATOM 657 CB VAL A 43 -9.514 -0.861 -10.977 1.00 0.46 C ATOM 658 CG1 VAL A 43 -10.705 -1.418 -10.209 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.921 0.363 -11.786 1.00 0.51 C ATOM 0 H VAL A 43 -7.132 -0.280 -11.696 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.712 0.244 -9.318 1.00 0.41 H new ATOM 0 HB VAL A 43 -9.167 -1.630 -11.667 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -11.508 -1.656 -10.906 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -10.405 -2.322 -9.678 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -11.055 -0.675 -9.492 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -10.738 0.100 -12.458 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -10.247 1.154 -11.110 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -9.070 0.713 -12.370 1.00 0.51 H new ATOM 669 N MET A 44 -7.702 -1.602 -7.963 1.00 0.31 N ATOM 670 CA MET A 44 -7.309 -2.714 -7.116 1.00 0.31 C ATOM 671 C MET A 44 -8.539 -3.370 -6.524 1.00 0.29 C ATOM 672 O MET A 44 -9.161 -2.834 -5.614 1.00 0.40 O ATOM 673 CB MET A 44 -6.384 -2.226 -6.008 1.00 0.39 C ATOM 674 CG MET A 44 -5.073 -1.677 -6.535 1.00 0.49 C ATOM 675 SD MET A 44 -3.969 -1.139 -5.222 1.00 0.59 S ATOM 676 CE MET A 44 -4.841 0.294 -4.606 1.00 0.69 C ATOM 0 H MET A 44 -7.779 -0.709 -7.477 1.00 0.31 H new ATOM 0 HA MET A 44 -6.774 -3.449 -7.718 1.00 0.31 H new ATOM 0 HB2 MET A 44 -6.891 -1.452 -5.432 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.179 -3.049 -5.324 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.576 -2.443 -7.131 1.00 0.49 H new ATOM 0 HG3 MET A 44 -5.276 -0.838 -7.200 1.00 0.49 H new ATOM 0 HE1 MET A 44 -4.458 0.557 -3.620 1.00 0.69 H new ATOM 0 HE2 MET A 44 -4.693 1.131 -5.288 1.00 0.69 H new ATOM 0 HE3 MET A 44 -5.905 0.069 -4.533 1.00 0.69 H new ATOM 686 N GLU A 45 -8.895 -4.519 -7.063 1.00 0.32 N ATOM 687 CA GLU A 45 -10.067 -5.239 -6.606 1.00 0.29 C ATOM 688 C GLU A 45 -9.668 -6.285 -5.583 1.00 0.27 C ATOM 689 O GLU A 45 -8.909 -7.214 -5.876 1.00 0.35 O ATOM 690 CB GLU A 45 -10.789 -5.865 -7.794 1.00 0.39 C ATOM 691 CG GLU A 45 -12.087 -6.571 -7.447 1.00 0.39 C ATOM 692 CD GLU A 45 -12.794 -7.104 -8.676 1.00 0.52 C ATOM 693 OE1 GLU A 45 -13.428 -6.305 -9.398 1.00 0.75 O ATOM 694 OE2 GLU A 45 -12.708 -8.322 -8.938 1.00 0.73 O ATOM 0 H GLU A 45 -8.387 -4.976 -7.821 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.755 -4.545 -6.123 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -11.000 -5.085 -8.526 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -10.120 -6.579 -8.273 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.879 -7.394 -6.764 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.746 -5.879 -6.922 1.00 0.39 H new ATOM 701 N THR A 46 -10.170 -6.105 -4.378 1.00 0.22 N ATOM 702 CA THR A 46 -9.832 -6.959 -3.258 1.00 0.26 C ATOM 703 C THR A 46 -10.451 -8.345 -3.409 1.00 0.31 C ATOM 704 O THR A 46 -11.258 -8.583 -4.309 1.00 0.31 O ATOM 705 CB THR A 46 -10.320 -6.336 -1.945 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.745 -6.243 -1.963 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.726 -4.952 -1.759 1.00 0.33 C ATOM 0 H THR A 46 -10.826 -5.359 -4.147 1.00 0.22 H new ATOM 0 HA THR A 46 -8.747 -7.058 -3.240 1.00 0.26 H new ATOM 0 HB THR A 46 -10.001 -6.969 -1.117 1.00 0.32 H new ATOM 0 HG1 THR A 46 -12.065 -5.958 -1.082 1.00 0.37 H new ATOM 0 HG21 THR A 46 -10.084 -4.526 -0.822 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.639 -5.023 -1.734 1.00 0.33 H new ATOM 0 HG23 THR A 46 -10.029 -4.312 -2.588 1.00 0.33 H new ATOM 715 N ARG A 47 -10.087 -9.249 -2.508 1.00 0.46 N ATOM 716 CA ARG A 47 -10.650 -10.592 -2.496 1.00 0.55 C ATOM 717 C ARG A 47 -12.156 -10.554 -2.246 1.00 0.48 C ATOM 718 O ARG A 47 -12.876 -11.485 -2.599 1.00 0.53 O ATOM 719 CB ARG A 47 -9.963 -11.443 -1.428 1.00 0.82 C ATOM 720 CG ARG A 47 -8.536 -11.830 -1.777 1.00 1.00 C ATOM 721 CD ARG A 47 -8.507 -12.821 -2.927 1.00 0.98 C ATOM 722 NE ARG A 47 -9.173 -14.076 -2.577 1.00 1.56 N ATOM 723 CZ ARG A 47 -10.012 -14.734 -3.378 1.00 2.17 C ATOM 724 NH1 ARG A 47 -10.282 -14.268 -4.595 1.00 2.46 N ATOM 725 NH2 ARG A 47 -10.584 -15.856 -2.962 1.00 3.05 N ATOM 0 H ARG A 47 -9.401 -9.075 -1.773 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.478 -11.039 -3.475 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -9.961 -10.895 -0.486 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -10.547 -12.350 -1.268 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -7.969 -10.939 -2.046 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -8.050 -12.266 -0.904 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -8.993 -12.382 -3.798 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -7.473 -13.023 -3.207 1.00 0.98 H new ATOM 0 HE ARG A 47 -8.983 -14.475 -1.658 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -9.847 -13.404 -4.919 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -10.924 -14.775 -5.204 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -10.382 -16.216 -2.029 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -11.226 -16.359 -3.575 1.00 3.05 H new ATOM 739 N ASP A 48 -12.629 -9.467 -1.651 1.00 0.45 N ATOM 740 CA ASP A 48 -14.048 -9.307 -1.362 1.00 0.50 C ATOM 741 C ASP A 48 -14.768 -8.569 -2.482 1.00 0.41 C ATOM 742 O ASP A 48 -15.952 -8.246 -2.367 1.00 0.54 O ATOM 743 CB ASP A 48 -14.251 -8.579 -0.028 1.00 0.63 C ATOM 744 CG ASP A 48 -13.113 -7.644 0.334 1.00 1.33 C ATOM 745 OD1 ASP A 48 -12.056 -8.128 0.787 1.00 1.66 O ATOM 746 OD2 ASP A 48 -13.265 -6.422 0.174 1.00 2.02 O ATOM 0 H ASP A 48 -12.049 -8.681 -1.358 1.00 0.45 H new ATOM 0 HA ASP A 48 -14.481 -10.305 -1.287 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -15.179 -8.008 -0.073 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -14.369 -9.318 0.765 1.00 0.63 H new ATOM 751 N GLY A 49 -14.058 -8.311 -3.570 1.00 0.30 N ATOM 752 CA GLY A 49 -14.669 -7.668 -4.716 1.00 0.34 C ATOM 753 C GLY A 49 -14.797 -6.174 -4.527 1.00 0.33 C ATOM 754 O GLY A 49 -15.729 -5.546 -5.028 1.00 0.46 O ATOM 0 H GLY A 49 -13.069 -8.535 -3.680 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -14.073 -7.871 -5.606 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.656 -8.097 -4.889 1.00 0.34 H new ATOM 758 N THR A 50 -13.857 -5.604 -3.801 1.00 0.27 N ATOM 759 CA THR A 50 -13.869 -4.185 -3.513 1.00 0.30 C ATOM 760 C THR A 50 -12.832 -3.467 -4.356 1.00 0.27 C ATOM 761 O THR A 50 -11.639 -3.753 -4.268 1.00 0.27 O ATOM 762 CB THR A 50 -13.593 -3.939 -2.022 1.00 0.34 C ATOM 763 OG1 THR A 50 -14.499 -4.727 -1.237 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.752 -2.468 -1.665 1.00 0.41 C ATOM 0 H THR A 50 -13.068 -6.108 -3.396 1.00 0.27 H new ATOM 0 HA THR A 50 -14.856 -3.793 -3.758 1.00 0.30 H new ATOM 0 HB THR A 50 -12.564 -4.228 -1.810 1.00 0.34 H new ATOM 0 HG1 THR A 50 -14.123 -5.622 -1.104 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.550 -2.327 -0.603 1.00 0.41 H new ATOM 0 HG22 THR A 50 -13.050 -1.874 -2.250 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.770 -2.148 -1.886 1.00 0.41 H new ATOM 772 N LYS A 51 -13.294 -2.546 -5.180 1.00 0.30 N ATOM 773 CA LYS A 51 -12.424 -1.814 -6.062 1.00 0.32 C ATOM 774 C LYS A 51 -11.883 -0.576 -5.372 1.00 0.32 C ATOM 775 O LYS A 51 -12.633 0.342 -5.032 1.00 0.41 O ATOM 776 CB LYS A 51 -13.181 -1.430 -7.322 1.00 0.41 C ATOM 777 CG LYS A 51 -13.619 -2.626 -8.156 1.00 0.58 C ATOM 778 CD LYS A 51 -14.156 -2.199 -9.514 1.00 0.63 C ATOM 779 CE LYS A 51 -14.635 -3.393 -10.326 1.00 0.91 C ATOM 780 NZ LYS A 51 -14.979 -3.015 -11.723 1.00 1.29 N ATOM 0 H LYS A 51 -14.279 -2.290 -5.252 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.579 -2.448 -6.332 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -14.060 -0.849 -7.045 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -12.551 -0.783 -7.932 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -12.775 -3.302 -8.295 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -14.388 -3.182 -7.619 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -14.979 -1.498 -9.377 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -13.377 -1.672 -10.065 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -13.859 -4.158 -10.338 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -15.508 -3.833 -9.844 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -15.301 -3.857 -12.241 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -15.738 -2.304 -11.713 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -14.139 -2.619 -12.192 1.00 1.29 H new ATOM 794 N ILE A 52 -10.584 -0.564 -5.146 1.00 0.28 N ATOM 795 CA ILE A 52 -9.929 0.552 -4.503 1.00 0.30 C ATOM 796 C ILE A 52 -8.922 1.183 -5.454 1.00 0.28 C ATOM 797 O ILE A 52 -8.184 0.483 -6.154 1.00 0.34 O ATOM 798 CB ILE A 52 -9.224 0.116 -3.201 1.00 0.34 C ATOM 799 CG1 ILE A 52 -10.205 -0.626 -2.288 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.642 1.325 -2.480 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.578 -1.165 -1.022 1.00 0.44 C ATOM 0 H ILE A 52 -9.957 -1.326 -5.403 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.692 1.286 -4.244 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.408 -0.559 -3.459 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -11.018 0.049 -2.020 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -10.648 -1.453 -2.843 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -8.149 1.000 -1.564 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -7.917 1.820 -3.126 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.443 2.022 -2.233 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.337 -1.677 -0.430 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -8.784 -1.866 -1.279 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -9.160 -0.341 -0.443 1.00 0.44 H new ATOM 813 N ILE A 53 -8.905 2.499 -5.482 1.00 0.38 N ATOM 814 CA ILE A 53 -8.061 3.241 -6.402 1.00 0.40 C ATOM 815 C ILE A 53 -6.678 3.491 -5.798 1.00 0.43 C ATOM 816 O ILE A 53 -6.542 3.738 -4.605 1.00 0.56 O ATOM 817 CB ILE A 53 -8.728 4.584 -6.810 1.00 0.50 C ATOM 818 CG1 ILE A 53 -9.782 4.359 -7.904 1.00 0.61 C ATOM 819 CG2 ILE A 53 -7.701 5.608 -7.266 1.00 0.61 C ATOM 820 CD1 ILE A 53 -11.019 3.623 -7.431 1.00 0.85 C ATOM 0 H ILE A 53 -9.473 3.085 -4.871 1.00 0.38 H new ATOM 0 HA ILE A 53 -7.936 2.635 -7.300 1.00 0.40 H new ATOM 0 HB ILE A 53 -9.222 4.982 -5.924 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.081 5.326 -8.310 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -9.328 3.797 -8.720 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -8.207 6.533 -7.543 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.000 5.806 -6.455 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.158 5.220 -8.128 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -11.713 3.505 -8.263 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -10.736 2.641 -7.053 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -11.500 4.193 -6.636 1.00 0.85 H new ATOM 832 N MET A 54 -5.657 3.387 -6.633 1.00 0.45 N ATOM 833 CA MET A 54 -4.291 3.702 -6.231 1.00 0.56 C ATOM 834 C MET A 54 -3.959 5.141 -6.649 1.00 0.57 C ATOM 835 O MET A 54 -3.338 5.349 -7.684 1.00 0.87 O ATOM 836 CB MET A 54 -3.314 2.711 -6.899 1.00 0.68 C ATOM 837 CG MET A 54 -1.855 2.839 -6.460 1.00 0.74 C ATOM 838 SD MET A 54 -1.229 1.480 -5.420 1.00 0.72 S ATOM 839 CE MET A 54 -1.925 1.826 -3.811 1.00 0.88 C ATOM 0 H MET A 54 -5.748 3.084 -7.603 1.00 0.45 H new ATOM 0 HA MET A 54 -4.195 3.614 -5.149 1.00 0.56 H new ATOM 0 HB2 MET A 54 -3.652 1.696 -6.690 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.365 2.848 -7.979 1.00 0.68 H new ATOM 0 HG2 MET A 54 -1.230 2.910 -7.350 1.00 0.74 H new ATOM 0 HG3 MET A 54 -1.739 3.775 -5.914 1.00 0.74 H new ATOM 0 HE1 MET A 54 -1.966 0.907 -3.227 1.00 0.88 H new ATOM 0 HE2 MET A 54 -1.302 2.556 -3.295 1.00 0.88 H new ATOM 0 HE3 MET A 54 -2.932 2.226 -3.929 1.00 0.88 H new ATOM 849 N LYS A 55 -4.409 6.136 -5.875 1.00 0.71 N ATOM 850 CA LYS A 55 -4.220 7.545 -6.252 1.00 0.78 C ATOM 851 C LYS A 55 -4.046 8.455 -5.033 1.00 1.43 C ATOM 852 O LYS A 55 -4.676 8.252 -4.002 1.00 2.27 O ATOM 853 CB LYS A 55 -5.420 8.032 -7.079 1.00 1.18 C ATOM 854 CG LYS A 55 -5.370 9.514 -7.448 1.00 1.66 C ATOM 855 CD LYS A 55 -6.606 9.947 -8.230 1.00 2.11 C ATOM 856 CE LYS A 55 -6.663 9.300 -9.607 1.00 2.40 C ATOM 857 NZ LYS A 55 -5.594 9.811 -10.509 1.00 2.84 N ATOM 0 H LYS A 55 -4.902 5.996 -4.993 1.00 0.71 H new ATOM 0 HA LYS A 55 -3.306 7.599 -6.843 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -5.478 7.443 -7.995 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -6.335 7.840 -6.518 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -5.287 10.112 -6.540 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -4.477 9.710 -8.042 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -7.502 9.683 -7.668 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -6.605 11.032 -8.338 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -6.564 8.219 -9.504 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -7.638 9.490 -10.056 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -5.730 9.422 -11.464 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -5.640 10.849 -10.548 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -4.664 9.519 -10.146 1.00 2.84 H new ATOM 871 N GLY A 56 -3.177 9.458 -5.168 1.00 1.46 N ATOM 872 CA GLY A 56 -3.029 10.486 -4.145 1.00 2.18 C ATOM 873 C GLY A 56 -2.517 9.954 -2.820 1.00 2.19 C ATOM 874 O GLY A 56 -1.321 9.733 -2.648 1.00 2.50 O ATOM 0 H GLY A 56 -2.567 9.577 -5.977 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -2.344 11.253 -4.508 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -3.993 10.969 -3.985 1.00 2.18 H new ATOM 878 N ASN A 57 -3.424 9.766 -1.877 1.00 2.02 N ATOM 879 CA ASN A 57 -3.078 9.210 -0.569 1.00 2.15 C ATOM 880 C ASN A 57 -3.107 7.688 -0.606 1.00 1.68 C ATOM 881 O ASN A 57 -2.909 7.017 0.407 1.00 1.87 O ATOM 882 CB ASN A 57 -4.013 9.740 0.529 1.00 2.49 C ATOM 883 CG ASN A 57 -5.487 9.786 0.138 1.00 2.39 C ATOM 884 OD1 ASN A 57 -6.232 10.620 0.645 1.00 2.99 O ATOM 885 ND2 ASN A 57 -5.927 8.914 -0.762 1.00 2.01 N ATOM 0 H ASN A 57 -4.413 9.990 -1.989 1.00 2.02 H new ATOM 0 HA ASN A 57 -2.064 9.532 -0.330 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -3.905 9.113 1.414 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -3.693 10.744 0.808 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -6.906 8.927 -1.048 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -5.286 8.232 -1.167 1.00 2.01 H new ATOM 892 N GLU A 58 -3.347 7.163 -1.793 1.00 1.20 N ATOM 893 CA GLU A 58 -3.385 5.732 -2.026 1.00 0.96 C ATOM 894 C GLU A 58 -2.372 5.406 -3.086 1.00 1.36 C ATOM 895 O GLU A 58 -2.603 4.559 -3.934 1.00 2.18 O ATOM 896 CB GLU A 58 -4.767 5.313 -2.522 1.00 0.98 C ATOM 897 CG GLU A 58 -5.857 6.115 -1.878 1.00 1.73 C ATOM 898 CD GLU A 58 -7.165 6.092 -2.636 1.00 2.85 C ATOM 899 OE1 GLU A 58 -7.306 6.844 -3.621 1.00 3.54 O ATOM 900 OE2 GLU A 58 -8.047 5.289 -2.274 1.00 3.43 O ATOM 0 H GLU A 58 -3.522 7.722 -2.628 1.00 1.20 H new ATOM 0 HA GLU A 58 -3.167 5.204 -1.098 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -4.817 5.435 -3.604 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -4.923 4.255 -2.313 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -6.026 5.736 -0.870 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -5.524 7.148 -1.779 1.00 1.73 H new ATOM 907 N ILE A 59 -1.261 6.109 -3.070 1.00 1.30 N ATOM 908 CA ILE A 59 -0.246 5.866 -4.062 1.00 1.88 C ATOM 909 C ILE A 59 0.664 4.729 -3.612 1.00 2.09 C ATOM 910 O ILE A 59 0.265 3.907 -2.788 1.00 2.60 O ATOM 911 CB ILE A 59 0.601 7.119 -4.366 1.00 2.49 C ATOM 912 CG1 ILE A 59 1.129 7.754 -3.074 1.00 2.94 C ATOM 913 CG2 ILE A 59 -0.205 8.115 -5.178 1.00 3.01 C ATOM 914 CD1 ILE A 59 2.069 8.918 -3.312 1.00 3.35 C ATOM 0 H ILE A 59 -1.043 6.840 -2.393 1.00 1.30 H new ATOM 0 HA ILE A 59 -0.762 5.591 -4.982 1.00 1.88 H new ATOM 0 HB ILE A 59 1.465 6.816 -4.958 1.00 2.49 H new ATOM 0 HG12 ILE A 59 0.285 8.096 -2.475 1.00 2.94 H new ATOM 0 HG13 ILE A 59 1.647 6.993 -2.490 1.00 2.94 H new ATOM 0 HG21 ILE A 59 0.405 8.994 -5.385 1.00 3.01 H new ATOM 0 HG22 ILE A 59 -0.510 7.656 -6.118 1.00 3.01 H new ATOM 0 HG23 ILE A 59 -1.090 8.412 -4.615 1.00 3.01 H new ATOM 0 HD11 ILE A 59 2.403 9.318 -2.354 1.00 3.35 H new ATOM 0 HD12 ILE A 59 2.932 8.578 -3.884 1.00 3.35 H new ATOM 0 HD13 ILE A 59 1.549 9.697 -3.869 1.00 3.35 H new ATOM 926 N PHE A 60 1.877 4.671 -4.154 1.00 2.28 N ATOM 927 CA PHE A 60 2.832 3.656 -3.739 1.00 2.66 C ATOM 928 C PHE A 60 3.084 3.767 -2.237 1.00 1.77 C ATOM 929 O PHE A 60 2.765 2.841 -1.492 1.00 2.14 O ATOM 930 CB PHE A 60 4.138 3.797 -4.523 1.00 3.63 C ATOM 931 CG PHE A 60 5.147 2.726 -4.223 1.00 3.96 C ATOM 932 CD1 PHE A 60 4.832 1.388 -4.394 1.00 4.39 C ATOM 933 CD2 PHE A 60 6.410 3.059 -3.767 1.00 4.13 C ATOM 934 CE1 PHE A 60 5.759 0.403 -4.115 1.00 4.85 C ATOM 935 CE2 PHE A 60 7.341 2.077 -3.487 1.00 4.56 C ATOM 936 CZ PHE A 60 7.015 0.748 -3.662 1.00 4.87 C ATOM 0 H PHE A 60 2.217 5.309 -4.874 1.00 2.28 H new ATOM 0 HA PHE A 60 2.418 2.670 -3.951 1.00 2.66 H new ATOM 0 HB2 PHE A 60 3.913 3.782 -5.590 1.00 3.63 H new ATOM 0 HB3 PHE A 60 4.579 4.769 -4.304 1.00 3.63 H new ATOM 0 HD1 PHE A 60 3.850 1.112 -4.750 1.00 4.39 H new ATOM 0 HD2 PHE A 60 6.671 4.098 -3.628 1.00 4.13 H new ATOM 0 HE1 PHE A 60 5.500 -0.637 -4.251 1.00 4.85 H new ATOM 0 HE2 PHE A 60 8.324 2.350 -3.131 1.00 4.56 H new ATOM 0 HZ PHE A 60 7.742 -0.021 -3.445 1.00 4.87 H new ATOM 946 N ARG A 61 3.645 4.909 -1.811 1.00 1.34 N ATOM 947 CA ARG A 61 3.816 5.257 -0.387 1.00 1.41 C ATOM 948 C ARG A 61 4.768 4.316 0.378 1.00 1.27 C ATOM 949 O ARG A 61 5.448 4.756 1.297 1.00 1.80 O ATOM 950 CB ARG A 61 2.438 5.346 0.302 1.00 2.01 C ATOM 951 CG ARG A 61 2.471 5.350 1.831 1.00 2.97 C ATOM 952 CD ARG A 61 3.311 6.485 2.411 1.00 3.85 C ATOM 953 NE ARG A 61 2.758 7.810 2.145 1.00 4.38 N ATOM 954 CZ ARG A 61 2.966 8.870 2.932 1.00 5.08 C ATOM 955 NH1 ARG A 61 3.685 8.750 4.045 1.00 5.37 N ATOM 956 NH2 ARG A 61 2.461 10.052 2.600 1.00 5.75 N ATOM 0 H ARG A 61 3.996 5.624 -2.448 1.00 1.34 H new ATOM 0 HA ARG A 61 4.300 6.233 -0.360 1.00 1.41 H new ATOM 0 HB2 ARG A 61 1.939 6.254 -0.037 1.00 2.01 H new ATOM 0 HB3 ARG A 61 1.829 4.505 -0.030 1.00 2.01 H new ATOM 0 HG2 ARG A 61 1.452 5.430 2.210 1.00 2.97 H new ATOM 0 HG3 ARG A 61 2.867 4.397 2.182 1.00 2.97 H new ATOM 0 HD2 ARG A 61 3.401 6.347 3.488 1.00 3.85 H new ATOM 0 HD3 ARG A 61 4.318 6.430 1.997 1.00 3.85 H new ATOM 0 HE ARG A 61 2.181 7.933 1.313 1.00 4.38 H new ATOM 0 HH11 ARG A 61 4.081 7.846 4.301 1.00 5.37 H new ATOM 0 HH12 ARG A 61 3.840 9.562 4.642 1.00 5.37 H new ATOM 0 HH21 ARG A 61 1.914 10.151 1.745 1.00 5.75 H new ATOM 0 HH22 ARG A 61 2.620 10.861 3.200 1.00 5.75 H new ATOM 970 N LEU A 62 4.831 3.049 -0.005 1.00 1.17 N ATOM 971 CA LEU A 62 5.639 2.055 0.701 1.00 1.24 C ATOM 972 C LEU A 62 7.075 2.546 0.911 1.00 1.69 C ATOM 973 O LEU A 62 7.482 2.843 2.036 1.00 2.20 O ATOM 974 CB LEU A 62 5.631 0.738 -0.083 1.00 1.13 C ATOM 975 CG LEU A 62 5.603 -0.535 0.764 1.00 1.09 C ATOM 976 CD1 LEU A 62 6.800 -0.592 1.694 1.00 1.43 C ATOM 977 CD2 LEU A 62 4.305 -0.622 1.552 1.00 1.34 C ATOM 0 H LEU A 62 4.327 2.678 -0.810 1.00 1.17 H new ATOM 0 HA LEU A 62 5.202 1.893 1.687 1.00 1.24 H new ATOM 0 HB2 LEU A 62 4.763 0.734 -0.742 1.00 1.13 H new ATOM 0 HB3 LEU A 62 6.515 0.710 -0.720 1.00 1.13 H new ATOM 0 HG LEU A 62 5.656 -1.392 0.093 1.00 1.09 H new ATOM 0 HD11 LEU A 62 6.758 -1.506 2.286 1.00 1.43 H new ATOM 0 HD12 LEU A 62 7.718 -0.582 1.106 1.00 1.43 H new ATOM 0 HD13 LEU A 62 6.786 0.272 2.359 1.00 1.43 H new ATOM 0 HD21 LEU A 62 4.302 -1.534 2.149 1.00 1.34 H new ATOM 0 HD22 LEU A 62 4.220 0.243 2.210 1.00 1.34 H new ATOM 0 HD23 LEU A 62 3.461 -0.637 0.862 1.00 1.34 H new