USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 329 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 31 GLN : amide:sc= -3.86! K(o=-5.1!,f=-1.3) USER MOD Set 1.2: A 35 ASN : amide:sc= -1.2! K(o=-5.1!,f=-1.3) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -133:sc= -1.11 USER MOD Single : A 8 GLN : amide:sc= -0.456 K(o=-0.46,f=-11!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -1.87! C(o=-1.9!,f=-11!) USER MOD Single : A 15 LYS NZ :NH3+ -165:sc= -0.0702 (180deg=-0.348) USER MOD Single : A 16 HIS : no HD1:sc=-0.000301 X(o=-0.0003,f=0) USER MOD Single : A 18 ASN : amide:sc= -2.2! C(o=-2.2!,f=-3.7!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 156:sc= -0.285 (180deg=-1.05) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00618) USER MOD Single : A 34 HIS : no HD1:sc= -0.0956 X(o=-0.096,f=-0.096) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 18.066 5.696 -11.226 1.00 6.80 N ATOM 2 CA PRO A 1 17.043 5.367 -10.205 1.00 6.23 C ATOM 3 C PRO A 1 15.790 4.809 -10.866 1.00 6.01 C ATOM 4 O PRO A 1 14.821 5.534 -11.091 1.00 5.64 O ATOM 5 CB PRO A 1 16.714 6.623 -9.414 1.00 6.06 C ATOM 6 CG PRO A 1 17.801 7.561 -9.791 1.00 6.65 C ATOM 7 CD PRO A 1 18.229 7.162 -11.185 1.00 7.01 C ATOM 0 H2 PRO A 1 17.769 5.388 -12.152 1.00 6.80 H new ATOM 0 H3 PRO A 1 18.948 5.225 -11.023 1.00 6.80 H new ATOM 0 HA PRO A 1 17.434 4.605 -9.531 1.00 6.23 H new ATOM 0 HB2 PRO A 1 15.733 7.018 -9.677 1.00 6.06 H new ATOM 0 HB3 PRO A 1 16.703 6.431 -8.341 1.00 6.06 H new ATOM 0 HG2 PRO A 1 17.451 8.593 -9.771 1.00 6.65 H new ATOM 0 HG3 PRO A 1 18.635 7.493 -9.092 1.00 6.65 H new ATOM 0 HD2 PRO A 1 17.614 7.649 -11.942 1.00 7.01 H new ATOM 0 HD3 PRO A 1 19.262 7.450 -11.379 1.00 7.01 H new ATOM 17 N PRO A 2 15.803 3.506 -11.194 1.00 6.54 N ATOM 18 CA PRO A 2 14.696 2.850 -11.898 1.00 6.81 C ATOM 19 C PRO A 2 13.456 2.644 -11.020 1.00 6.30 C ATOM 20 O PRO A 2 12.439 3.313 -11.210 1.00 5.76 O ATOM 21 CB PRO A 2 15.284 1.495 -12.326 1.00 7.86 C ATOM 22 CG PRO A 2 16.753 1.587 -12.055 1.00 8.04 C ATOM 23 CD PRO A 2 16.901 2.569 -10.929 1.00 7.24 C ATOM 0 HA PRO A 2 14.343 3.460 -12.730 1.00 6.81 H new ATOM 0 HB2 PRO A 2 14.833 0.677 -11.764 1.00 7.86 H new ATOM 0 HB3 PRO A 2 15.092 1.301 -13.381 1.00 7.86 H new ATOM 0 HG2 PRO A 2 17.162 0.614 -11.782 1.00 8.04 H new ATOM 0 HG3 PRO A 2 17.294 1.923 -12.940 1.00 8.04 H new ATOM 0 HD2 PRO A 2 16.802 2.090 -9.955 1.00 7.24 H new ATOM 0 HD3 PRO A 2 17.872 3.064 -10.944 1.00 7.24 H new ATOM 31 N SER A 3 13.538 1.727 -10.062 1.00 6.73 N ATOM 32 CA SER A 3 12.381 1.385 -9.243 1.00 6.64 C ATOM 33 C SER A 3 12.708 1.383 -7.749 1.00 6.39 C ATOM 34 O SER A 3 11.816 1.508 -6.914 1.00 6.48 O ATOM 35 CB SER A 3 11.844 0.022 -9.675 1.00 7.93 C ATOM 36 OG SER A 3 12.907 -0.879 -9.944 1.00 8.52 O ATOM 0 H SER A 3 14.387 1.210 -9.834 1.00 6.73 H new ATOM 0 HA SER A 3 11.620 2.150 -9.397 1.00 6.64 H new ATOM 0 HB2 SER A 3 11.205 -0.386 -8.892 1.00 7.93 H new ATOM 0 HB3 SER A 3 11.225 0.136 -10.565 1.00 7.93 H new ATOM 0 HG SER A 3 12.540 -1.746 -10.217 1.00 8.52 H new ATOM 42 N VAL A 4 13.986 1.253 -7.414 1.00 6.40 N ATOM 43 CA VAL A 4 14.414 1.227 -6.018 1.00 6.60 C ATOM 44 C VAL A 4 14.081 2.547 -5.312 1.00 5.64 C ATOM 45 O VAL A 4 13.953 2.600 -4.089 1.00 5.94 O ATOM 46 CB VAL A 4 15.929 0.927 -5.907 1.00 7.26 C ATOM 47 CG1 VAL A 4 16.756 2.045 -6.526 1.00 7.27 C ATOM 48 CG2 VAL A 4 16.334 0.691 -4.459 1.00 8.21 C ATOM 0 H VAL A 4 14.745 1.164 -8.089 1.00 6.40 H new ATOM 0 HA VAL A 4 13.866 0.426 -5.522 1.00 6.60 H new ATOM 0 HB VAL A 4 16.129 0.013 -6.466 1.00 7.26 H new ATOM 0 HG11 VAL A 4 17.816 1.808 -6.434 1.00 7.27 H new ATOM 0 HG12 VAL A 4 16.498 2.148 -7.580 1.00 7.27 H new ATOM 0 HG13 VAL A 4 16.548 2.981 -6.008 1.00 7.27 H new ATOM 0 HG21 VAL A 4 17.403 0.483 -4.409 1.00 8.21 H new ATOM 0 HG22 VAL A 4 16.110 1.580 -3.869 1.00 8.21 H new ATOM 0 HG23 VAL A 4 15.780 -0.159 -4.060 1.00 8.21 H new ATOM 58 N SER A 5 13.912 3.605 -6.096 1.00 4.77 N ATOM 59 CA SER A 5 13.632 4.924 -5.553 1.00 4.08 C ATOM 60 C SER A 5 12.138 5.201 -5.459 1.00 3.34 C ATOM 61 O SER A 5 11.741 6.289 -5.049 1.00 3.23 O ATOM 62 CB SER A 5 14.313 5.989 -6.401 1.00 4.20 C ATOM 63 OG SER A 5 15.708 5.740 -6.493 1.00 4.47 O ATOM 0 H SER A 5 13.965 3.572 -7.114 1.00 4.77 H new ATOM 0 HA SER A 5 14.030 4.954 -4.539 1.00 4.08 H new ATOM 0 HB2 SER A 5 13.874 6.002 -7.399 1.00 4.20 H new ATOM 0 HB3 SER A 5 14.142 6.973 -5.964 1.00 4.20 H new ATOM 0 HG SER A 5 16.200 6.570 -6.323 1.00 4.47 H new ATOM 69 N GLU A 6 11.305 4.220 -5.804 1.00 3.43 N ATOM 70 CA GLU A 6 9.865 4.367 -5.639 1.00 3.30 C ATOM 71 C GLU A 6 9.459 4.316 -4.168 1.00 3.39 C ATOM 72 O GLU A 6 8.349 3.909 -3.843 1.00 3.52 O ATOM 73 CB GLU A 6 9.110 3.287 -6.406 1.00 4.24 C ATOM 74 CG GLU A 6 9.348 3.327 -7.897 1.00 4.80 C ATOM 75 CD GLU A 6 8.509 2.307 -8.638 1.00 5.80 C ATOM 76 OE1 GLU A 6 7.307 2.556 -8.842 1.00 6.37 O ATOM 77 OE2 GLU A 6 9.054 1.252 -9.036 1.00 6.26 O ATOM 0 H GLU A 6 11.601 3.326 -6.195 1.00 3.43 H new ATOM 0 HA GLU A 6 9.601 5.345 -6.042 1.00 3.30 H new ATOM 0 HB2 GLU A 6 9.405 2.309 -6.025 1.00 4.24 H new ATOM 0 HB3 GLU A 6 8.043 3.395 -6.214 1.00 4.24 H new ATOM 0 HG2 GLU A 6 9.120 4.324 -8.273 1.00 4.80 H new ATOM 0 HG3 GLU A 6 10.403 3.143 -8.100 1.00 4.80 H new ATOM 84 N ILE A 7 10.370 4.688 -3.283 1.00 3.83 N ATOM 85 CA ILE A 7 10.070 4.807 -1.872 1.00 4.52 C ATOM 86 C ILE A 7 10.328 6.232 -1.407 1.00 4.61 C ATOM 87 O ILE A 7 9.433 6.920 -0.923 1.00 5.08 O ATOM 88 CB ILE A 7 10.935 3.854 -1.020 1.00 5.63 C ATOM 89 CG1 ILE A 7 10.871 2.422 -1.552 1.00 6.10 C ATOM 90 CG2 ILE A 7 10.501 3.899 0.439 1.00 6.54 C ATOM 91 CD1 ILE A 7 9.465 1.896 -1.727 1.00 6.18 C ATOM 0 H ILE A 7 11.335 4.915 -3.525 1.00 3.83 H new ATOM 0 HA ILE A 7 9.021 4.541 -1.741 1.00 4.52 H new ATOM 0 HB ILE A 7 11.969 4.192 -1.088 1.00 5.63 H new ATOM 0 HG12 ILE A 7 11.387 2.378 -2.511 1.00 6.10 H new ATOM 0 HG13 ILE A 7 11.411 1.767 -0.869 1.00 6.10 H new ATOM 0 HG21 ILE A 7 11.122 3.221 1.024 1.00 6.54 H new ATOM 0 HG22 ILE A 7 10.613 4.914 0.821 1.00 6.54 H new ATOM 0 HG23 ILE A 7 9.457 3.594 0.518 1.00 6.54 H new ATOM 0 HD11 ILE A 7 9.503 0.875 -2.107 1.00 6.18 H new ATOM 0 HD12 ILE A 7 8.951 1.906 -0.766 1.00 6.18 H new ATOM 0 HD13 ILE A 7 8.926 2.527 -2.434 1.00 6.18 H new ATOM 103 N GLN A 8 11.568 6.669 -1.572 1.00 4.60 N ATOM 104 CA GLN A 8 11.985 7.985 -1.127 1.00 5.35 C ATOM 105 C GLN A 8 11.642 9.042 -2.169 1.00 4.94 C ATOM 106 O GLN A 8 11.453 10.213 -1.836 1.00 5.66 O ATOM 107 CB GLN A 8 13.488 8.008 -0.791 1.00 6.24 C ATOM 108 CG GLN A 8 14.424 7.652 -1.948 1.00 6.35 C ATOM 109 CD GLN A 8 14.634 6.154 -2.150 1.00 6.13 C ATOM 110 OE1 GLN A 8 13.753 5.339 -1.892 1.00 6.54 O ATOM 111 NE2 GLN A 8 15.818 5.780 -2.604 1.00 5.87 N ATOM 0 H GLN A 8 12.307 6.123 -2.015 1.00 4.60 H new ATOM 0 HA GLN A 8 11.438 8.220 -0.214 1.00 5.35 H new ATOM 0 HB2 GLN A 8 13.747 9.003 -0.429 1.00 6.24 H new ATOM 0 HB3 GLN A 8 13.671 7.313 0.029 1.00 6.24 H new ATOM 0 HG2 GLN A 8 14.023 8.078 -2.868 1.00 6.35 H new ATOM 0 HG3 GLN A 8 15.392 8.122 -1.774 1.00 6.35 H new ATOM 0 HE21 GLN A 8 16.530 6.481 -2.809 1.00 5.87 H new ATOM 0 HE22 GLN A 8 16.019 4.791 -2.749 1.00 5.87 H new ATOM 120 N LEU A 9 11.556 8.635 -3.430 1.00 4.15 N ATOM 121 CA LEU A 9 11.132 9.553 -4.475 1.00 4.29 C ATOM 122 C LEU A 9 9.618 9.512 -4.651 1.00 3.89 C ATOM 123 O LEU A 9 8.966 10.555 -4.650 1.00 4.61 O ATOM 124 CB LEU A 9 11.832 9.258 -5.807 1.00 4.23 C ATOM 125 CG LEU A 9 13.225 9.876 -5.985 1.00 4.89 C ATOM 126 CD1 LEU A 9 13.172 11.380 -5.790 1.00 5.68 C ATOM 127 CD2 LEU A 9 14.236 9.243 -5.042 1.00 5.35 C ATOM 0 H LEU A 9 11.771 7.690 -3.749 1.00 4.15 H new ATOM 0 HA LEU A 9 11.421 10.556 -4.162 1.00 4.29 H new ATOM 0 HB2 LEU A 9 11.919 8.177 -5.918 1.00 4.23 H new ATOM 0 HB3 LEU A 9 11.193 9.611 -6.617 1.00 4.23 H new ATOM 0 HG LEU A 9 13.553 9.673 -7.005 1.00 4.89 H new ATOM 0 HD11 LEU A 9 14.170 11.799 -5.920 1.00 5.68 H new ATOM 0 HD12 LEU A 9 12.496 11.818 -6.524 1.00 5.68 H new ATOM 0 HD13 LEU A 9 12.813 11.604 -4.786 1.00 5.68 H new ATOM 0 HD21 LEU A 9 15.212 9.703 -5.193 1.00 5.35 H new ATOM 0 HD22 LEU A 9 13.918 9.397 -4.011 1.00 5.35 H new ATOM 0 HD23 LEU A 9 14.303 8.174 -5.245 1.00 5.35 H new ATOM 139 N MET A 10 9.052 8.316 -4.783 1.00 3.12 N ATOM 140 CA MET A 10 7.634 8.175 -5.012 1.00 3.13 C ATOM 141 C MET A 10 6.870 8.166 -3.696 1.00 3.16 C ATOM 142 O MET A 10 6.910 7.192 -2.950 1.00 2.77 O ATOM 143 CB MET A 10 7.372 6.887 -5.782 1.00 3.04 C ATOM 144 CG MET A 10 7.659 6.981 -7.269 1.00 3.79 C ATOM 145 SD MET A 10 9.373 7.387 -7.649 1.00 4.36 S ATOM 146 CE MET A 10 9.322 7.410 -9.438 1.00 5.35 C ATOM 0 H MET A 10 9.562 7.434 -4.734 1.00 3.12 H new ATOM 0 HA MET A 10 7.286 9.026 -5.597 1.00 3.13 H new ATOM 0 HB2 MET A 10 7.983 6.091 -5.355 1.00 3.04 H new ATOM 0 HB3 MET A 10 6.330 6.599 -5.642 1.00 3.04 H new ATOM 0 HG2 MET A 10 7.406 6.031 -7.740 1.00 3.79 H new ATOM 0 HG3 MET A 10 7.009 7.738 -7.709 1.00 3.79 H new ATOM 0 HE1 MET A 10 10.312 7.648 -9.827 1.00 5.35 H new ATOM 0 HE2 MET A 10 9.013 6.432 -9.806 1.00 5.35 H new ATOM 0 HE3 MET A 10 8.610 8.165 -9.772 1.00 5.35 H new ATOM 156 N HIS A 11 6.189 9.260 -3.402 1.00 4.05 N ATOM 157 CA HIS A 11 5.363 9.347 -2.212 1.00 4.55 C ATOM 158 C HIS A 11 3.936 8.960 -2.560 1.00 4.68 C ATOM 159 O HIS A 11 3.061 8.894 -1.702 1.00 5.12 O ATOM 160 CB HIS A 11 5.412 10.760 -1.638 1.00 5.74 C ATOM 161 CG HIS A 11 6.788 11.184 -1.241 1.00 6.26 C ATOM 162 ND1 HIS A 11 7.641 11.846 -2.092 1.00 6.93 N ATOM 163 CD2 HIS A 11 7.463 11.021 -0.083 1.00 6.58 C ATOM 164 CE1 HIS A 11 8.786 12.073 -1.475 1.00 7.56 C ATOM 165 NE2 HIS A 11 8.704 11.581 -0.253 1.00 7.39 N ATOM 0 H HIS A 11 6.193 10.104 -3.975 1.00 4.05 H new ATOM 0 HA HIS A 11 5.743 8.660 -1.456 1.00 4.55 H new ATOM 0 HB2 HIS A 11 5.022 11.460 -2.377 1.00 5.74 H new ATOM 0 HB3 HIS A 11 4.756 10.816 -0.769 1.00 5.74 H new ATOM 0 HD2 HIS A 11 7.095 10.539 0.811 1.00 6.58 H new ATOM 0 HE1 HIS A 11 9.643 12.575 -1.898 1.00 7.56 H new ATOM 0 HE2 HIS A 11 9.442 11.612 0.450 1.00 7.39 H new ATOM 174 N ASN A 12 3.725 8.691 -3.843 1.00 4.58 N ATOM 175 CA ASN A 12 2.437 8.238 -4.352 1.00 5.02 C ATOM 176 C ASN A 12 2.246 6.749 -4.086 1.00 4.43 C ATOM 177 O ASN A 12 1.305 6.134 -4.581 1.00 4.99 O ATOM 178 CB ASN A 12 2.348 8.509 -5.860 1.00 5.61 C ATOM 179 CG ASN A 12 3.434 7.790 -6.650 1.00 5.42 C ATOM 180 OD1 ASN A 12 4.519 7.537 -6.137 1.00 5.12 O ATOM 181 ND2 ASN A 12 3.157 7.452 -7.900 1.00 5.94 N ATOM 0 H ASN A 12 4.444 8.781 -4.561 1.00 4.58 H new ATOM 0 HA ASN A 12 1.650 8.788 -3.836 1.00 5.02 H new ATOM 0 HB2 ASN A 12 1.370 8.194 -6.225 1.00 5.61 H new ATOM 0 HB3 ASN A 12 2.425 9.582 -6.038 1.00 5.61 H new ATOM 0 HD21 ASN A 12 3.855 6.967 -8.464 1.00 5.94 H new ATOM 0 HD22 ASN A 12 2.245 7.676 -8.299 1.00 5.94 H new ATOM 188 N ARG A 13 3.156 6.168 -3.316 1.00 3.63 N ATOM 189 CA ARG A 13 3.078 4.760 -2.986 1.00 3.51 C ATOM 190 C ARG A 13 2.164 4.545 -1.788 1.00 3.96 C ATOM 191 O ARG A 13 1.376 3.601 -1.754 1.00 4.66 O ATOM 192 CB ARG A 13 4.458 4.192 -2.655 1.00 3.48 C ATOM 193 CG ARG A 13 5.581 4.638 -3.578 1.00 3.32 C ATOM 194 CD ARG A 13 5.267 4.446 -5.054 1.00 3.24 C ATOM 195 NE ARG A 13 4.668 3.144 -5.342 1.00 3.95 N ATOM 196 CZ ARG A 13 3.577 2.975 -6.092 1.00 4.46 C ATOM 197 NH1 ARG A 13 2.942 4.023 -6.603 1.00 4.33 N ATOM 198 NH2 ARG A 13 3.117 1.756 -6.337 1.00 5.45 N ATOM 0 H ARG A 13 3.956 6.654 -2.910 1.00 3.63 H new ATOM 0 HA ARG A 13 2.678 4.243 -3.858 1.00 3.51 H new ATOM 0 HB2 ARG A 13 4.714 4.475 -1.634 1.00 3.48 H new ATOM 0 HB3 ARG A 13 4.400 3.104 -2.679 1.00 3.48 H new ATOM 0 HG2 ARG A 13 5.795 5.691 -3.394 1.00 3.32 H new ATOM 0 HG3 ARG A 13 6.485 4.081 -3.332 1.00 3.32 H new ATOM 0 HD2 ARG A 13 4.588 5.233 -5.382 1.00 3.24 H new ATOM 0 HD3 ARG A 13 6.184 4.555 -5.633 1.00 3.24 H new ATOM 0 HE ARG A 13 5.110 2.315 -4.946 1.00 3.95 H new ATOM 0 HH11 ARG A 13 3.287 4.966 -6.423 1.00 4.33 H new ATOM 0 HH12 ARG A 13 2.109 3.885 -7.175 1.00 4.33 H new ATOM 0 HH21 ARG A 13 3.597 0.943 -5.952 1.00 5.45 H new ATOM 0 HH22 ARG A 13 2.283 1.631 -6.911 1.00 5.45 H new ATOM 212 N GLY A 14 2.288 5.423 -0.802 1.00 3.81 N ATOM 213 CA GLY A 14 1.527 5.282 0.417 1.00 4.29 C ATOM 214 C GLY A 14 2.109 6.111 1.538 1.00 4.26 C ATOM 215 O GLY A 14 2.358 7.305 1.366 1.00 4.81 O ATOM 0 H GLY A 14 2.906 6.234 -0.828 1.00 3.81 H new ATOM 0 HA2 GLY A 14 0.495 5.584 0.239 1.00 4.29 H new ATOM 0 HA3 GLY A 14 1.505 4.233 0.713 1.00 4.29 H new ATOM 219 N LYS A 15 2.345 5.479 2.676 1.00 3.86 N ATOM 220 CA LYS A 15 2.877 6.174 3.839 1.00 4.24 C ATOM 221 C LYS A 15 3.970 5.354 4.513 1.00 3.85 C ATOM 222 O LYS A 15 3.758 4.191 4.843 1.00 4.30 O ATOM 223 CB LYS A 15 1.758 6.451 4.844 1.00 5.12 C ATOM 224 CG LYS A 15 0.767 7.515 4.394 1.00 5.79 C ATOM 225 CD LYS A 15 1.343 8.914 4.553 1.00 6.54 C ATOM 226 CE LYS A 15 1.615 9.238 6.016 1.00 7.32 C ATOM 227 NZ LYS A 15 0.388 9.117 6.852 1.00 8.35 N ATOM 0 H LYS A 15 2.176 4.483 2.820 1.00 3.86 H new ATOM 0 HA LYS A 15 3.306 7.117 3.500 1.00 4.24 H new ATOM 0 HB2 LYS A 15 1.217 5.524 5.034 1.00 5.12 H new ATOM 0 HB3 LYS A 15 2.202 6.761 5.790 1.00 5.12 H new ATOM 0 HG2 LYS A 15 0.499 7.347 3.351 1.00 5.79 H new ATOM 0 HG3 LYS A 15 -0.150 7.429 4.976 1.00 5.79 H new ATOM 0 HD2 LYS A 15 2.268 8.996 3.982 1.00 6.54 H new ATOM 0 HD3 LYS A 15 0.648 9.645 4.140 1.00 6.54 H new ATOM 0 HE2 LYS A 15 2.383 8.566 6.399 1.00 7.32 H new ATOM 0 HE3 LYS A 15 2.010 10.251 6.096 1.00 7.32 H new ATOM 0 HZ1 LYS A 15 0.546 9.581 7.769 1.00 8.35 H new ATOM 0 HZ2 LYS A 15 -0.410 9.573 6.366 1.00 8.35 H new ATOM 0 HZ3 LYS A 15 0.170 8.112 7.006 1.00 8.35 H new ATOM 241 N HIS A 16 5.139 5.965 4.703 1.00 3.42 N ATOM 242 CA HIS A 16 6.247 5.350 5.446 1.00 3.29 C ATOM 243 C HIS A 16 6.875 4.187 4.677 1.00 3.28 C ATOM 244 O HIS A 16 7.987 4.287 4.164 1.00 3.96 O ATOM 245 CB HIS A 16 5.756 4.868 6.823 1.00 3.19 C ATOM 246 CG HIS A 16 6.854 4.390 7.728 1.00 3.64 C ATOM 247 ND1 HIS A 16 6.645 3.513 8.768 1.00 4.15 N ATOM 248 CD2 HIS A 16 8.172 4.694 7.756 1.00 4.09 C ATOM 249 CE1 HIS A 16 7.788 3.299 9.394 1.00 4.69 C ATOM 250 NE2 HIS A 16 8.731 4.004 8.798 1.00 4.72 N ATOM 0 H HIS A 16 5.348 6.898 4.348 1.00 3.42 H new ATOM 0 HA HIS A 16 7.016 6.111 5.579 1.00 3.29 H new ATOM 0 HB2 HIS A 16 5.223 5.683 7.313 1.00 3.19 H new ATOM 0 HB3 HIS A 16 5.039 4.059 6.679 1.00 3.19 H new ATOM 0 HD2 HIS A 16 8.689 5.359 7.080 1.00 4.09 H new ATOM 0 HE1 HIS A 16 7.928 2.655 10.250 1.00 4.69 H new ATOM 0 HE2 HIS A 16 9.714 4.030 9.069 1.00 4.72 H new ATOM 259 N LEU A 17 6.148 3.091 4.614 1.00 2.85 N ATOM 260 CA LEU A 17 6.609 1.873 3.977 1.00 3.18 C ATOM 261 C LEU A 17 5.412 1.006 3.661 1.00 2.78 C ATOM 262 O LEU A 17 5.253 0.522 2.542 1.00 3.39 O ATOM 263 CB LEU A 17 7.588 1.114 4.889 1.00 3.74 C ATOM 264 CG LEU A 17 7.593 -0.409 4.748 1.00 4.27 C ATOM 265 CD1 LEU A 17 8.365 -0.809 3.509 1.00 4.88 C ATOM 266 CD2 LEU A 17 8.185 -1.066 5.984 1.00 4.78 C ATOM 0 H LEU A 17 5.210 3.019 5.008 1.00 2.85 H new ATOM 0 HA LEU A 17 7.138 2.126 3.058 1.00 3.18 H new ATOM 0 HB2 LEU A 17 8.595 1.480 4.692 1.00 3.74 H new ATOM 0 HB3 LEU A 17 7.355 1.362 5.925 1.00 3.74 H new ATOM 0 HG LEU A 17 6.563 -0.753 4.648 1.00 4.27 H new ATOM 0 HD11 LEU A 17 8.365 -1.895 3.415 1.00 4.88 H new ATOM 0 HD12 LEU A 17 7.895 -0.368 2.630 1.00 4.88 H new ATOM 0 HD13 LEU A 17 9.392 -0.452 3.589 1.00 4.88 H new ATOM 0 HD21 LEU A 17 8.177 -2.149 5.859 1.00 4.78 H new ATOM 0 HD22 LEU A 17 9.211 -0.724 6.122 1.00 4.78 H new ATOM 0 HD23 LEU A 17 7.592 -0.797 6.858 1.00 4.78 H new ATOM 278 N ASN A 18 4.552 0.860 4.665 1.00 2.19 N ATOM 279 CA ASN A 18 3.361 0.041 4.568 1.00 1.93 C ATOM 280 C ASN A 18 3.733 -1.415 4.381 1.00 2.25 C ATOM 281 O ASN A 18 3.929 -2.124 5.366 1.00 2.30 O ATOM 282 CB ASN A 18 2.446 0.526 3.439 1.00 1.95 C ATOM 283 CG ASN A 18 1.909 1.913 3.685 1.00 2.28 C ATOM 284 OD1 ASN A 18 1.572 2.637 2.748 1.00 2.71 O ATOM 285 ND2 ASN A 18 1.855 2.297 4.941 1.00 2.47 N ATOM 0 H ASN A 18 4.668 1.312 5.572 1.00 2.19 H new ATOM 0 HA ASN A 18 2.807 0.135 5.502 1.00 1.93 H new ATOM 0 HB2 ASN A 18 2.998 0.515 2.499 1.00 1.95 H new ATOM 0 HB3 ASN A 18 1.613 -0.168 3.328 1.00 1.95 H new ATOM 0 HD21 ASN A 18 1.522 3.233 5.174 1.00 2.47 H new ATOM 0 HD22 ASN A 18 2.146 1.659 5.682 1.00 2.47 H new ATOM 292 N SER A 19 3.871 -1.833 3.121 1.00 2.89 N ATOM 293 CA SER A 19 4.121 -3.229 2.750 1.00 3.53 C ATOM 294 C SER A 19 2.973 -4.141 3.179 1.00 3.72 C ATOM 295 O SER A 19 2.379 -4.830 2.351 1.00 4.14 O ATOM 296 CB SER A 19 5.461 -3.701 3.332 1.00 4.45 C ATOM 297 OG SER A 19 5.813 -4.986 2.845 1.00 5.09 O ATOM 0 H SER A 19 3.812 -1.205 2.320 1.00 2.89 H new ATOM 0 HA SER A 19 4.180 -3.286 1.663 1.00 3.53 H new ATOM 0 HB2 SER A 19 6.243 -2.986 3.075 1.00 4.45 H new ATOM 0 HB3 SER A 19 5.398 -3.727 4.420 1.00 4.45 H new ATOM 0 HG SER A 19 6.671 -5.259 3.232 1.00 5.09 H new ATOM 303 N MET A 20 2.623 -4.092 4.453 1.00 3.63 N ATOM 304 CA MET A 20 1.581 -4.926 4.996 1.00 4.17 C ATOM 305 C MET A 20 0.259 -4.334 4.601 1.00 3.62 C ATOM 306 O MET A 20 -0.742 -5.018 4.466 1.00 4.03 O ATOM 307 CB MET A 20 1.717 -4.960 6.514 1.00 4.80 C ATOM 308 CG MET A 20 1.300 -3.662 7.198 1.00 4.40 C ATOM 309 SD MET A 20 1.676 -3.649 8.961 1.00 5.36 S ATOM 310 CE MET A 20 3.458 -3.850 8.929 1.00 5.65 C ATOM 0 H MET A 20 3.058 -3.470 5.135 1.00 3.63 H new ATOM 0 HA MET A 20 1.654 -5.945 4.615 1.00 4.17 H new ATOM 0 HB2 MET A 20 1.111 -5.777 6.906 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.753 -5.179 6.772 1.00 4.80 H new ATOM 0 HG2 MET A 20 1.806 -2.825 6.717 1.00 4.40 H new ATOM 0 HG3 MET A 20 0.230 -3.511 7.058 1.00 4.40 H new ATOM 0 HE1 MET A 20 3.886 -3.449 9.848 1.00 5.65 H new ATOM 0 HE2 MET A 20 3.703 -4.909 8.847 1.00 5.65 H new ATOM 0 HE3 MET A 20 3.869 -3.315 8.073 1.00 5.65 H new ATOM 320 N GLU A 21 0.305 -3.037 4.409 1.00 2.82 N ATOM 321 CA GLU A 21 -0.849 -2.268 4.027 1.00 2.45 C ATOM 322 C GLU A 21 -1.110 -2.385 2.540 1.00 1.91 C ATOM 323 O GLU A 21 -2.245 -2.628 2.133 1.00 2.00 O ATOM 324 CB GLU A 21 -0.636 -0.824 4.450 1.00 2.25 C ATOM 325 CG GLU A 21 -0.489 -0.726 5.951 1.00 2.89 C ATOM 326 CD GLU A 21 -0.178 0.670 6.449 1.00 3.67 C ATOM 327 OE1 GLU A 21 -0.998 1.580 6.208 1.00 4.31 O ATOM 328 OE2 GLU A 21 0.890 0.867 7.068 1.00 3.98 O ATOM 0 H GLU A 21 1.155 -2.483 4.515 1.00 2.82 H new ATOM 0 HA GLU A 21 -1.734 -2.657 4.531 1.00 2.45 H new ATOM 0 HB2 GLU A 21 0.255 -0.425 3.965 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -1.478 -0.215 4.121 1.00 2.25 H new ATOM 0 HG2 GLU A 21 -1.411 -1.071 6.419 1.00 2.89 H new ATOM 0 HG3 GLU A 21 0.304 -1.401 6.273 1.00 2.89 H new ATOM 335 N ARG A 22 -0.051 -2.247 1.737 1.00 1.71 N ATOM 336 CA ARG A 22 -0.173 -2.348 0.283 1.00 1.84 C ATOM 337 C ARG A 22 -0.947 -3.577 -0.113 1.00 2.09 C ATOM 338 O ARG A 22 -2.027 -3.478 -0.675 1.00 1.80 O ATOM 339 CB ARG A 22 1.169 -2.448 -0.416 1.00 2.59 C ATOM 340 CG ARG A 22 1.855 -1.133 -0.701 1.00 2.85 C ATOM 341 CD ARG A 22 2.903 -0.841 0.335 1.00 2.77 C ATOM 342 NE ARG A 22 3.682 0.357 0.029 1.00 2.85 N ATOM 343 CZ ARG A 22 4.576 0.436 -0.967 1.00 3.71 C ATOM 344 NH1 ARG A 22 4.748 -0.583 -1.803 1.00 4.62 N ATOM 345 NH2 ARG A 22 5.298 1.538 -1.129 1.00 3.92 N ATOM 0 H ARG A 22 0.896 -2.066 2.069 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.683 -1.434 -0.021 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.833 -3.059 0.196 1.00 2.59 H new ATOM 0 HB3 ARG A 22 1.029 -2.976 -1.359 1.00 2.59 H new ATOM 0 HG2 ARG A 22 2.313 -1.164 -1.689 1.00 2.85 H new ATOM 0 HG3 ARG A 22 1.119 -0.330 -0.716 1.00 2.85 H new ATOM 0 HD2 ARG A 22 2.423 -0.719 1.306 1.00 2.77 H new ATOM 0 HD3 ARG A 22 3.575 -1.695 0.416 1.00 2.77 H new ATOM 0 HE ARG A 22 3.537 1.184 0.609 1.00 2.85 H new ATOM 0 HH11 ARG A 22 4.197 -1.434 -1.690 1.00 4.62 H new ATOM 0 HH12 ARG A 22 5.431 -0.514 -2.558 1.00 4.62 H new ATOM 0 HH21 ARG A 22 5.173 2.327 -0.495 1.00 3.92 H new ATOM 0 HH22 ARG A 22 5.978 1.596 -1.888 1.00 3.92 H new ATOM 359 N VAL A 23 -0.393 -4.733 0.220 1.00 2.84 N ATOM 360 CA VAL A 23 -0.880 -6.009 -0.261 1.00 3.44 C ATOM 361 C VAL A 23 -2.291 -6.316 0.233 1.00 3.21 C ATOM 362 O VAL A 23 -2.795 -7.406 0.003 1.00 3.61 O ATOM 363 CB VAL A 23 0.058 -7.110 0.215 1.00 4.45 C ATOM 364 CG1 VAL A 23 1.440 -6.976 -0.407 1.00 4.83 C ATOM 365 CG2 VAL A 23 0.119 -6.998 1.699 1.00 4.66 C ATOM 0 H VAL A 23 0.415 -4.808 0.838 1.00 2.84 H new ATOM 0 HA VAL A 23 -0.911 -5.961 -1.349 1.00 3.44 H new ATOM 0 HB VAL A 23 -0.310 -8.090 -0.089 1.00 4.45 H new ATOM 0 HG11 VAL A 23 2.082 -7.779 -0.044 1.00 4.83 H new ATOM 0 HG12 VAL A 23 1.358 -7.039 -1.492 1.00 4.83 H new ATOM 0 HG13 VAL A 23 1.871 -6.014 -0.131 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.781 -7.768 2.095 1.00 4.66 H new ATOM 0 HG22 VAL A 23 0.500 -6.015 1.974 1.00 4.66 H new ATOM 0 HG23 VAL A 23 -0.880 -7.129 2.115 1.00 4.66 H new ATOM 375 N GLU A 24 -2.901 -5.379 0.950 1.00 2.83 N ATOM 376 CA GLU A 24 -4.311 -5.472 1.270 1.00 3.01 C ATOM 377 C GLU A 24 -5.094 -4.582 0.325 1.00 2.32 C ATOM 378 O GLU A 24 -6.121 -4.991 -0.230 1.00 2.43 O ATOM 379 CB GLU A 24 -4.592 -5.032 2.703 1.00 3.49 C ATOM 380 CG GLU A 24 -3.532 -5.452 3.690 1.00 4.04 C ATOM 381 CD GLU A 24 -3.844 -5.004 5.103 1.00 4.75 C ATOM 382 OE1 GLU A 24 -3.620 -3.817 5.416 1.00 5.18 O ATOM 383 OE2 GLU A 24 -4.291 -5.841 5.917 1.00 5.15 O ATOM 0 H GLU A 24 -2.437 -4.549 1.318 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.613 -6.514 1.164 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.688 -3.946 2.727 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.551 -5.443 3.018 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -3.432 -6.537 3.670 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -2.571 -5.037 3.385 1.00 4.04 H new ATOM 390 N TRP A 25 -4.613 -3.360 0.122 1.00 1.79 N ATOM 391 CA TRP A 25 -5.306 -2.464 -0.767 1.00 1.68 C ATOM 392 C TRP A 25 -5.051 -2.772 -2.218 1.00 1.52 C ATOM 393 O TRP A 25 -5.824 -2.347 -3.074 1.00 1.85 O ATOM 394 CB TRP A 25 -5.058 -0.990 -0.509 1.00 2.10 C ATOM 395 CG TRP A 25 -3.650 -0.499 -0.328 1.00 1.95 C ATOM 396 CD1 TRP A 25 -3.031 -0.242 0.849 1.00 1.96 C ATOM 397 CD2 TRP A 25 -2.724 -0.122 -1.354 1.00 2.26 C ATOM 398 NE1 TRP A 25 -1.794 0.306 0.628 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.578 0.382 -0.720 1.00 2.37 C ATOM 400 CE3 TRP A 25 -2.754 -0.164 -2.743 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.481 0.859 -1.431 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -1.661 0.300 -3.451 1.00 3.51 C ATOM 403 CH2 TRP A 25 -0.541 0.811 -2.794 1.00 3.67 C ATOM 0 H TRP A 25 -3.768 -2.984 0.553 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.355 -2.651 -0.539 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.494 -0.435 -1.340 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.617 -0.716 0.386 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.452 -0.441 1.823 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -1.141 0.608 1.351 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -3.618 -0.553 -3.261 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 0.387 1.253 -0.923 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -1.674 0.266 -4.530 1.00 3.51 H new ATOM 0 HH2 TRP A 25 0.294 1.175 -3.374 1.00 3.67 H new ATOM 414 N LEU A 26 -3.987 -3.509 -2.510 1.00 1.68 N ATOM 415 CA LEU A 26 -3.723 -3.918 -3.869 1.00 2.31 C ATOM 416 C LEU A 26 -4.945 -4.544 -4.495 1.00 2.21 C ATOM 417 O LEU A 26 -5.142 -4.477 -5.695 1.00 2.72 O ATOM 418 CB LEU A 26 -2.573 -4.930 -3.957 1.00 3.08 C ATOM 419 CG LEU A 26 -1.276 -4.530 -3.270 1.00 3.26 C ATOM 420 CD1 LEU A 26 -0.101 -5.325 -3.811 1.00 4.28 C ATOM 421 CD2 LEU A 26 -1.064 -3.051 -3.423 1.00 3.08 C ATOM 0 H LEU A 26 -3.302 -3.830 -1.825 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.444 -3.012 -4.407 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -2.912 -5.873 -3.528 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.360 -5.117 -5.010 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.349 -4.761 -2.207 1.00 3.26 H new ATOM 0 HD11 LEU A 26 0.812 -5.017 -3.301 1.00 4.28 H new ATOM 0 HD12 LEU A 26 -0.271 -6.388 -3.640 1.00 4.28 H new ATOM 0 HD13 LEU A 26 0.001 -5.141 -4.881 1.00 4.28 H new ATOM 0 HD21 LEU A 26 -0.135 -2.764 -2.931 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -1.007 -2.799 -4.482 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -1.897 -2.515 -2.967 1.00 3.08 H new ATOM 433 N ARG A 27 -5.771 -5.130 -3.662 1.00 1.86 N ATOM 434 CA ARG A 27 -6.884 -5.906 -4.133 1.00 2.01 C ATOM 435 C ARG A 27 -8.185 -5.131 -3.997 1.00 1.93 C ATOM 436 O ARG A 27 -9.007 -5.117 -4.912 1.00 2.35 O ATOM 437 CB ARG A 27 -6.943 -7.218 -3.366 1.00 2.73 C ATOM 438 CG ARG A 27 -5.599 -7.934 -3.307 1.00 3.40 C ATOM 439 CD ARG A 27 -4.771 -7.515 -2.089 1.00 3.51 C ATOM 440 NE ARG A 27 -5.589 -7.508 -0.893 1.00 4.13 N ATOM 441 CZ ARG A 27 -5.619 -8.503 0.000 1.00 5.14 C ATOM 442 NH1 ARG A 27 -4.863 -9.580 -0.183 1.00 5.48 N ATOM 443 NH2 ARG A 27 -6.390 -8.411 1.075 1.00 5.96 N ATOM 0 H ARG A 27 -5.689 -5.081 -2.647 1.00 1.86 H new ATOM 0 HA ARG A 27 -6.747 -6.121 -5.193 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -7.290 -7.024 -2.351 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -7.677 -7.873 -3.834 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -5.764 -9.011 -3.278 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -5.037 -7.722 -4.216 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -3.933 -8.200 -1.959 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -4.349 -6.523 -2.253 1.00 3.51 H new ATOM 0 HE ARG A 27 -6.179 -6.694 -0.722 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -4.261 -9.647 -1.004 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -4.885 -10.340 0.497 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -6.962 -7.580 1.223 1.00 5.96 H new ATOM 0 HH22 ARG A 27 -6.411 -9.172 1.754 1.00 5.96 H new ATOM 457 N LYS A 28 -8.359 -4.455 -2.866 1.00 1.93 N ATOM 458 CA LYS A 28 -9.588 -3.722 -2.605 1.00 2.65 C ATOM 459 C LYS A 28 -9.612 -2.390 -3.354 1.00 2.99 C ATOM 460 O LYS A 28 -10.615 -1.681 -3.338 1.00 3.82 O ATOM 461 CB LYS A 28 -9.756 -3.494 -1.111 1.00 3.34 C ATOM 462 CG LYS A 28 -8.685 -2.608 -0.553 1.00 3.22 C ATOM 463 CD LYS A 28 -8.932 -2.259 0.894 1.00 4.01 C ATOM 464 CE LYS A 28 -7.973 -1.179 1.339 1.00 3.98 C ATOM 465 NZ LYS A 28 -8.178 -0.786 2.754 1.00 4.78 N ATOM 0 H LYS A 28 -7.666 -4.401 -2.119 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.422 -4.323 -2.968 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.732 -3.047 -0.920 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -9.738 -4.453 -0.594 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.719 -3.105 -0.646 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.630 -1.692 -1.142 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -9.960 -1.920 1.024 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -8.808 -3.145 1.516 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -6.949 -1.530 1.207 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -8.095 -0.304 0.701 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -7.497 -0.043 3.010 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -9.146 -0.426 2.877 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -8.036 -1.613 3.368 1.00 4.78 H new ATOM 479 N LYS A 29 -8.510 -2.048 -4.013 1.00 2.72 N ATOM 480 CA LYS A 29 -8.457 -0.810 -4.775 1.00 3.59 C ATOM 481 C LYS A 29 -8.304 -1.066 -6.273 1.00 3.89 C ATOM 482 O LYS A 29 -8.848 -0.314 -7.077 1.00 4.77 O ATOM 483 CB LYS A 29 -7.308 0.096 -4.297 1.00 3.95 C ATOM 484 CG LYS A 29 -7.374 0.498 -2.826 1.00 3.80 C ATOM 485 CD LYS A 29 -8.727 1.102 -2.465 1.00 4.50 C ATOM 486 CE LYS A 29 -9.022 2.358 -3.279 1.00 5.21 C ATOM 487 NZ LYS A 29 -8.150 3.499 -2.901 1.00 5.96 N ATOM 0 H LYS A 29 -7.654 -2.603 -4.034 1.00 2.72 H new ATOM 0 HA LYS A 29 -9.408 -0.305 -4.603 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -6.363 -0.416 -4.476 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -7.301 1.000 -4.905 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -7.188 -0.376 -2.202 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -6.585 1.218 -2.610 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -9.512 0.365 -2.637 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -8.745 1.345 -1.403 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -8.890 2.140 -4.339 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -10.065 2.641 -3.139 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -8.424 4.341 -3.446 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -8.256 3.695 -1.885 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -7.159 3.261 -3.106 1.00 5.96 H new ATOM 501 N LEU A 30 -7.576 -2.122 -6.648 1.00 3.45 N ATOM 502 CA LEU A 30 -7.286 -2.387 -8.056 1.00 4.19 C ATOM 503 C LEU A 30 -8.576 -2.526 -8.863 1.00 4.58 C ATOM 504 O LEU A 30 -8.667 -2.056 -9.997 1.00 5.50 O ATOM 505 CB LEU A 30 -6.400 -3.633 -8.198 1.00 4.02 C ATOM 506 CG LEU A 30 -7.103 -4.931 -8.604 1.00 4.00 C ATOM 507 CD1 LEU A 30 -6.837 -5.236 -10.069 1.00 4.89 C ATOM 508 CD2 LEU A 30 -6.659 -6.097 -7.729 1.00 3.49 C ATOM 0 H LEU A 30 -7.180 -2.802 -5.999 1.00 3.45 H new ATOM 0 HA LEU A 30 -6.737 -1.537 -8.460 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -5.627 -3.419 -8.936 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -5.895 -3.802 -7.247 1.00 4.02 H new ATOM 0 HG LEU A 30 -8.175 -4.794 -8.460 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -7.342 -6.161 -10.346 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -7.213 -4.419 -10.685 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -5.764 -5.347 -10.229 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -7.176 -7.004 -8.042 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -5.583 -6.239 -7.830 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -6.900 -5.883 -6.688 1.00 3.49 H new ATOM 520 N GLN A 31 -9.565 -3.164 -8.256 1.00 3.94 N ATOM 521 CA GLN A 31 -10.888 -3.302 -8.848 1.00 4.30 C ATOM 522 C GLN A 31 -11.899 -3.599 -7.759 1.00 3.72 C ATOM 523 O GLN A 31 -12.981 -4.110 -8.023 1.00 3.87 O ATOM 524 CB GLN A 31 -10.892 -4.401 -9.920 1.00 4.67 C ATOM 525 CG GLN A 31 -10.171 -5.681 -9.511 1.00 4.35 C ATOM 526 CD GLN A 31 -11.060 -6.698 -8.824 1.00 3.81 C ATOM 527 OE1 GLN A 31 -11.732 -7.481 -9.487 1.00 4.14 O ATOM 528 NE2 GLN A 31 -11.038 -6.737 -7.498 1.00 3.24 N ATOM 0 H GLN A 31 -9.474 -3.601 -7.339 1.00 3.94 H new ATOM 0 HA GLN A 31 -11.161 -2.367 -9.337 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -11.925 -4.644 -10.170 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -10.428 -4.010 -10.826 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -9.732 -6.138 -10.398 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -9.348 -5.425 -8.844 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -10.468 -6.070 -6.978 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -11.591 -7.434 -6.999 1.00 3.24 H new ATOM 537 N ASP A 32 -11.517 -3.198 -6.540 1.00 3.37 N ATOM 538 CA ASP A 32 -12.183 -3.591 -5.296 1.00 3.17 C ATOM 539 C ASP A 32 -12.581 -5.053 -5.296 1.00 3.14 C ATOM 540 O ASP A 32 -13.568 -5.473 -5.887 1.00 3.47 O ATOM 541 CB ASP A 32 -13.347 -2.666 -4.912 1.00 3.99 C ATOM 542 CG ASP A 32 -14.455 -2.554 -5.946 1.00 4.29 C ATOM 543 OD1 ASP A 32 -15.420 -3.344 -5.891 1.00 4.50 O ATOM 544 OD2 ASP A 32 -14.377 -1.644 -6.802 1.00 4.65 O ATOM 0 H ASP A 32 -10.720 -2.579 -6.390 1.00 3.37 H new ATOM 0 HA ASP A 32 -11.439 -3.467 -4.509 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -13.780 -3.022 -3.977 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -12.950 -1.669 -4.720 1.00 3.99 H new ATOM 549 N VAL A 33 -11.763 -5.809 -4.603 1.00 3.17 N ATOM 550 CA VAL A 33 -11.857 -7.255 -4.566 1.00 3.55 C ATOM 551 C VAL A 33 -13.233 -7.729 -4.117 1.00 3.69 C ATOM 552 O VAL A 33 -13.841 -7.155 -3.214 1.00 4.19 O ATOM 553 CB VAL A 33 -10.740 -7.828 -3.673 1.00 4.21 C ATOM 554 CG1 VAL A 33 -10.684 -7.078 -2.363 1.00 5.00 C ATOM 555 CG2 VAL A 33 -10.902 -9.324 -3.443 1.00 4.87 C ATOM 0 H VAL A 33 -11.000 -5.434 -4.039 1.00 3.17 H new ATOM 0 HA VAL A 33 -11.721 -7.631 -5.580 1.00 3.55 H new ATOM 0 HB VAL A 33 -9.793 -7.692 -4.196 1.00 4.21 H new ATOM 0 HG11 VAL A 33 -9.891 -7.492 -1.740 1.00 5.00 H new ATOM 0 HG12 VAL A 33 -10.482 -6.024 -2.555 1.00 5.00 H new ATOM 0 HG13 VAL A 33 -11.639 -7.176 -1.847 1.00 5.00 H new ATOM 0 HG21 VAL A 33 -10.092 -9.684 -2.808 1.00 4.87 H new ATOM 0 HG22 VAL A 33 -11.858 -9.516 -2.956 1.00 4.87 H new ATOM 0 HG23 VAL A 33 -10.872 -9.845 -4.400 1.00 4.87 H new ATOM 565 N HIS A 34 -13.704 -8.766 -4.812 1.00 3.73 N ATOM 566 CA HIS A 34 -15.052 -9.325 -4.660 1.00 4.44 C ATOM 567 C HIS A 34 -16.051 -8.508 -5.473 1.00 4.15 C ATOM 568 O HIS A 34 -17.175 -8.950 -5.718 1.00 4.91 O ATOM 569 CB HIS A 34 -15.481 -9.424 -3.189 1.00 5.51 C ATOM 570 CG HIS A 34 -16.817 -10.078 -2.993 1.00 6.47 C ATOM 571 ND1 HIS A 34 -17.031 -11.424 -3.199 1.00 7.18 N ATOM 572 CD2 HIS A 34 -18.012 -9.562 -2.622 1.00 7.10 C ATOM 573 CE1 HIS A 34 -18.298 -11.707 -2.961 1.00 8.09 C ATOM 574 NE2 HIS A 34 -18.915 -10.595 -2.610 1.00 8.04 N ATOM 0 H HIS A 34 -13.147 -9.253 -5.514 1.00 3.73 H new ATOM 0 HA HIS A 34 -15.033 -10.345 -5.045 1.00 4.44 H new ATOM 0 HB2 HIS A 34 -14.727 -9.985 -2.637 1.00 5.51 H new ATOM 0 HB3 HIS A 34 -15.510 -8.422 -2.760 1.00 5.51 H new ATOM 0 HD2 HIS A 34 -18.217 -8.529 -2.380 1.00 7.10 H new ATOM 0 HE1 HIS A 34 -18.753 -12.683 -3.040 1.00 8.09 H new ATOM 0 HE2 HIS A 34 -19.903 -10.516 -2.369 1.00 8.04 H new ATOM 583 N ASN A 35 -15.610 -7.334 -5.900 1.00 3.43 N ATOM 584 CA ASN A 35 -16.385 -6.441 -6.762 1.00 3.78 C ATOM 585 C ASN A 35 -17.696 -6.044 -6.118 1.00 3.71 C ATOM 586 O ASN A 35 -18.695 -6.766 -6.172 1.00 4.23 O ATOM 587 CB ASN A 35 -16.615 -7.059 -8.146 1.00 4.29 C ATOM 588 CG ASN A 35 -15.315 -7.347 -8.875 1.00 3.70 C ATOM 589 OD1 ASN A 35 -15.248 -8.239 -9.723 1.00 4.28 O ATOM 590 ND2 ASN A 35 -14.270 -6.594 -8.555 1.00 2.92 N ATOM 0 H ASN A 35 -14.691 -6.966 -5.656 1.00 3.43 H new ATOM 0 HA ASN A 35 -15.797 -5.533 -6.897 1.00 3.78 H new ATOM 0 HB2 ASN A 35 -17.180 -7.985 -8.038 1.00 4.29 H new ATOM 0 HB3 ASN A 35 -17.223 -6.382 -8.747 1.00 4.29 H new ATOM 0 HD21 ASN A 35 -13.373 -6.744 -9.016 1.00 2.92 H new ATOM 0 HD22 ASN A 35 -14.364 -5.865 -7.848 1.00 2.92 H new ATOM 597 N PHE A 36 -17.683 -4.873 -5.519 1.00 3.60 N ATOM 598 CA PHE A 36 -18.825 -4.379 -4.783 1.00 4.03 C ATOM 599 C PHE A 36 -19.850 -3.720 -5.717 1.00 4.73 C ATOM 600 O PHE A 36 -21.010 -4.134 -5.736 1.00 5.53 O ATOM 601 CB PHE A 36 -18.341 -3.437 -3.688 1.00 4.21 C ATOM 602 CG PHE A 36 -17.473 -4.151 -2.707 1.00 4.49 C ATOM 603 CD1 PHE A 36 -18.007 -5.083 -1.837 1.00 4.77 C ATOM 604 CD2 PHE A 36 -16.123 -3.857 -2.623 1.00 4.99 C ATOM 605 CE1 PHE A 36 -17.211 -5.716 -0.907 1.00 5.57 C ATOM 606 CE2 PHE A 36 -15.323 -4.478 -1.690 1.00 5.69 C ATOM 607 CZ PHE A 36 -15.857 -5.544 -0.941 1.00 5.98 C ATOM 0 H PHE A 36 -16.884 -4.239 -5.528 1.00 3.60 H new ATOM 0 HA PHE A 36 -19.345 -5.213 -4.312 1.00 4.03 H new ATOM 0 HB2 PHE A 36 -17.787 -2.611 -4.134 1.00 4.21 H new ATOM 0 HB3 PHE A 36 -19.198 -3.004 -3.172 1.00 4.21 H new ATOM 0 HD1 PHE A 36 -19.060 -5.318 -1.887 1.00 4.77 H new ATOM 0 HD2 PHE A 36 -15.692 -3.132 -3.297 1.00 4.99 H new ATOM 0 HE1 PHE A 36 -17.657 -6.347 -0.153 1.00 5.57 H new ATOM 0 HE2 PHE A 36 -14.305 -4.153 -1.536 1.00 5.69 H new ATOM 0 HZ PHE A 36 -15.205 -6.215 -0.402 1.00 5.98 H new ATOM 617 N PRO A 37 -19.455 -2.686 -6.503 1.00 4.89 N ATOM 618 CA PRO A 37 -20.340 -2.087 -7.515 1.00 5.92 C ATOM 619 C PRO A 37 -20.759 -3.057 -8.644 1.00 6.51 C ATOM 620 O PRO A 37 -21.954 -3.193 -8.907 1.00 7.44 O ATOM 621 CB PRO A 37 -19.526 -0.916 -8.082 1.00 6.27 C ATOM 622 CG PRO A 37 -18.477 -0.646 -7.062 1.00 5.62 C ATOM 623 CD PRO A 37 -18.162 -1.976 -6.436 1.00 4.61 C ATOM 0 HA PRO A 37 -21.286 -1.789 -7.062 1.00 5.92 H new ATOM 0 HB2 PRO A 37 -19.084 -1.172 -9.045 1.00 6.27 H new ATOM 0 HB3 PRO A 37 -20.154 -0.040 -8.243 1.00 6.27 H new ATOM 0 HG2 PRO A 37 -17.589 -0.209 -7.520 1.00 5.62 H new ATOM 0 HG3 PRO A 37 -18.832 0.064 -6.315 1.00 5.62 H new ATOM 0 HD2 PRO A 37 -17.382 -2.505 -6.983 1.00 4.61 H new ATOM 0 HD3 PRO A 37 -17.814 -1.867 -5.409 1.00 4.61 H new ATOM 631 N PRO A 38 -19.811 -3.746 -9.339 1.00 6.24 N ATOM 632 CA PRO A 38 -20.138 -4.592 -10.488 1.00 7.06 C ATOM 633 C PRO A 38 -20.885 -5.866 -10.109 1.00 7.57 C ATOM 634 O PRO A 38 -20.277 -6.887 -9.770 1.00 7.35 O ATOM 635 CB PRO A 38 -18.775 -4.938 -11.107 1.00 6.60 C ATOM 636 CG PRO A 38 -17.801 -4.036 -10.432 1.00 5.90 C ATOM 637 CD PRO A 38 -18.370 -3.778 -9.081 1.00 5.44 C ATOM 0 HA PRO A 38 -20.809 -4.070 -11.170 1.00 7.06 H new ATOM 0 HB2 PRO A 38 -18.522 -5.985 -10.942 1.00 6.60 H new ATOM 0 HB3 PRO A 38 -18.780 -4.777 -12.185 1.00 6.60 H new ATOM 0 HG2 PRO A 38 -16.818 -4.502 -10.362 1.00 5.90 H new ATOM 0 HG3 PRO A 38 -17.675 -3.107 -10.989 1.00 5.90 H new ATOM 0 HD2 PRO A 38 -18.103 -4.562 -8.373 1.00 5.44 H new ATOM 0 HD3 PRO A 38 -18.012 -2.837 -8.664 1.00 5.44 H new ATOM 645 N ASP A 39 -22.208 -5.790 -10.149 1.00 8.47 N ATOM 646 CA ASP A 39 -23.055 -6.946 -9.960 1.00 9.29 C ATOM 647 C ASP A 39 -22.834 -7.948 -11.082 1.00 10.02 C ATOM 648 O ASP A 39 -22.310 -9.048 -10.813 1.00 10.39 O ATOM 649 CB ASP A 39 -24.507 -6.497 -9.942 1.00 10.11 C ATOM 650 CG ASP A 39 -25.439 -7.564 -9.402 1.00 10.93 C ATOM 651 OD1 ASP A 39 -25.468 -7.772 -8.168 1.00 11.49 O ATOM 652 OD2 ASP A 39 -26.129 -8.219 -10.208 1.00 11.14 O ATOM 653 OXT ASP A 39 -23.154 -7.613 -12.242 1.00 10.37 O ATOM 0 H ASP A 39 -22.719 -4.923 -10.314 1.00 8.47 H new ATOM 0 HA ASP A 39 -22.808 -7.428 -9.014 1.00 9.29 H new ATOM 0 HB2 ASP A 39 -24.598 -5.598 -9.333 1.00 10.11 H new ATOM 0 HB3 ASP A 39 -24.814 -6.229 -10.953 1.00 10.11 H new TER 658 ASP A 39