USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 396 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 43 ASN : amide:sc= -1.01 K(o=-1.2,f=-9.8!) USER MOD Set 1.2: A 44 LYS NZ :NH3+ -172:sc= -0.15 (180deg=-0.59) USER MOD Single : A 3 SER OG : rot 39:sc= 0.0254 USER MOD Single : A 5 THR OG1 : rot -94:sc= 0.583 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.0687 X(o=-0.069,f=0) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.343 F(o=-1.9,f=-0.34) USER MOD Single : A 20 THR OG1 : rot 31:sc= 0.277 USER MOD Single : A 22 LYS NZ :NH3+ -148:sc= 0.266 (180deg=-0.196) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -39:sc= -0.0825! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -107:sc= -1.12! (180deg=-4.6!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ -165:sc= -0.0339 (180deg=-0.277) USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.169 USER MOD Single : A 46 GLN : amide:sc= -0.569 K(o=-0.57,f=-4.5!) USER MOD Single : A 49 THR OG1 : rot -100:sc= -1.25 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N SER A 3 -10.124 6.292 -4.810 1.00 2.12 N ATOM 31 CA SER A 3 -9.644 5.941 -6.153 1.00 13.22 C ATOM 32 C SER A 3 -8.629 4.798 -6.067 1.00 34.45 C ATOM 33 O SER A 3 -7.733 4.833 -5.226 1.00 25.25 O ATOM 34 CB SER A 3 -8.999 7.153 -6.843 1.00 75.52 C ATOM 35 OG SER A 3 -9.922 8.226 -6.991 1.00 72.12 O ATOM 0 HA SER A 3 -10.502 5.622 -6.745 1.00 13.22 H new ATOM 0 HB2 SER A 3 -8.140 7.489 -6.261 1.00 75.52 H new ATOM 0 HB3 SER A 3 -8.624 6.857 -7.823 1.00 75.52 H new ATOM 0 HG SER A 3 -10.487 8.284 -6.192 1.00 72.12 H new ATOM 41 N PRO A 4 -8.758 3.765 -6.923 1.00 53.13 N ATOM 42 CA PRO A 4 -7.848 2.609 -6.902 1.00 13.03 C ATOM 43 C PRO A 4 -6.379 2.997 -7.156 1.00 22.13 C ATOM 44 O PRO A 4 -6.064 3.707 -8.114 1.00 33.34 O ATOM 45 CB PRO A 4 -8.387 1.700 -8.023 1.00 41.42 C ATOM 46 CG PRO A 4 -9.209 2.598 -8.884 1.00 44.13 C ATOM 47 CD PRO A 4 -9.792 3.631 -7.961 1.00 51.33 C ATOM 0 HA PRO A 4 -7.832 2.127 -5.925 1.00 13.03 H new ATOM 0 HB2 PRO A 4 -7.573 1.246 -8.589 1.00 41.42 H new ATOM 0 HB3 PRO A 4 -8.986 0.885 -7.617 1.00 41.42 H new ATOM 0 HG2 PRO A 4 -8.598 3.065 -9.657 1.00 44.13 H new ATOM 0 HG3 PRO A 4 -9.995 2.040 -9.392 1.00 44.13 H new ATOM 0 HD2 PRO A 4 -9.974 4.575 -8.475 1.00 51.33 H new ATOM 0 HD3 PRO A 4 -10.745 3.307 -7.543 1.00 51.33 H new ATOM 55 N THR A 5 -5.485 2.517 -6.294 1.00 30.42 N ATOM 56 CA THR A 5 -4.053 2.849 -6.377 1.00 14.20 C ATOM 57 C THR A 5 -3.179 1.588 -6.266 1.00 50.53 C ATOM 58 O THR A 5 -3.427 0.727 -5.423 1.00 43.02 O ATOM 59 CB THR A 5 -3.643 3.842 -5.258 1.00 11.53 C ATOM 60 OG1 THR A 5 -4.476 5.011 -5.299 1.00 71.04 O ATOM 61 CG2 THR A 5 -2.181 4.256 -5.390 1.00 74.54 C ATOM 0 H THR A 5 -5.723 1.893 -5.523 1.00 30.42 H new ATOM 0 HA THR A 5 -3.893 3.313 -7.350 1.00 14.20 H new ATOM 0 HB THR A 5 -3.773 3.333 -4.303 1.00 11.53 H new ATOM 0 HG1 THR A 5 -4.035 5.709 -5.827 1.00 71.04 H new ATOM 0 HG21 THR A 5 -1.926 4.952 -4.591 1.00 74.54 H new ATOM 0 HG22 THR A 5 -1.545 3.374 -5.319 1.00 74.54 H new ATOM 0 HG23 THR A 5 -2.025 4.739 -6.355 1.00 74.54 H new ATOM 69 N VAL A 6 -2.158 1.480 -7.118 1.00 61.02 N ATOM 70 CA VAL A 6 -1.254 0.322 -7.096 1.00 41.44 C ATOM 71 C VAL A 6 0.051 0.626 -6.339 1.00 33.04 C ATOM 72 O VAL A 6 0.782 1.569 -6.665 1.00 30.21 O ATOM 73 CB VAL A 6 -0.927 -0.181 -8.530 1.00 55.21 C ATOM 74 CG1 VAL A 6 -0.257 0.909 -9.369 1.00 25.12 C ATOM 75 CG2 VAL A 6 -0.060 -1.441 -8.480 1.00 32.40 C ATOM 0 H VAL A 6 -1.935 2.175 -7.830 1.00 61.02 H new ATOM 0 HA VAL A 6 -1.783 -0.469 -6.564 1.00 41.44 H new ATOM 0 HB VAL A 6 -1.871 -0.434 -9.013 1.00 55.21 H new ATOM 0 HG11 VAL A 6 -0.043 0.521 -10.365 1.00 25.12 H new ATOM 0 HG12 VAL A 6 -0.924 1.768 -9.449 1.00 25.12 H new ATOM 0 HG13 VAL A 6 0.674 1.215 -8.891 1.00 25.12 H new ATOM 0 HG21 VAL A 6 0.156 -1.775 -9.495 1.00 32.40 H new ATOM 0 HG22 VAL A 6 0.874 -1.219 -7.964 1.00 32.40 H new ATOM 0 HG23 VAL A 6 -0.592 -2.228 -7.945 1.00 32.40 H new ATOM 85 N ILE A 7 0.333 -0.176 -5.316 1.00 64.31 N ATOM 86 CA ILE A 7 1.566 -0.045 -4.539 1.00 54.44 C ATOM 87 C ILE A 7 2.617 -1.062 -5.013 1.00 14.44 C ATOM 88 O ILE A 7 2.462 -2.269 -4.822 1.00 50.32 O ATOM 89 CB ILE A 7 1.301 -0.252 -3.025 1.00 4.23 C ATOM 90 CG1 ILE A 7 0.237 0.743 -2.526 1.00 3.15 C ATOM 91 CG2 ILE A 7 2.598 -0.109 -2.224 1.00 52.52 C ATOM 92 CD1 ILE A 7 -0.129 0.565 -1.065 1.00 1.15 C ATOM 0 H ILE A 7 -0.279 -0.929 -5.003 1.00 64.31 H new ATOM 0 HA ILE A 7 1.943 0.966 -4.695 1.00 54.44 H new ATOM 0 HB ILE A 7 0.922 -1.263 -2.876 1.00 4.23 H new ATOM 0 HG12 ILE A 7 0.603 1.758 -2.678 1.00 3.15 H new ATOM 0 HG13 ILE A 7 -0.662 0.634 -3.132 1.00 3.15 H new ATOM 0 HG21 ILE A 7 2.390 -0.258 -1.165 1.00 52.52 H new ATOM 0 HG22 ILE A 7 3.318 -0.855 -2.561 1.00 52.52 H new ATOM 0 HG23 ILE A 7 3.011 0.888 -2.376 1.00 52.52 H new ATOM 0 HD11 ILE A 7 -0.883 1.301 -0.787 1.00 1.15 H new ATOM 0 HD12 ILE A 7 -0.526 -0.438 -0.909 1.00 1.15 H new ATOM 0 HD13 ILE A 7 0.759 0.704 -0.448 1.00 1.15 H new ATOM 104 N THR A 8 3.677 -0.571 -5.647 1.00 52.23 N ATOM 105 CA THR A 8 4.764 -1.438 -6.115 1.00 50.22 C ATOM 106 C THR A 8 5.841 -1.585 -5.038 1.00 23.32 C ATOM 107 O THR A 8 6.383 -0.593 -4.552 1.00 52.20 O ATOM 108 CB THR A 8 5.406 -0.889 -7.412 1.00 63.22 C ATOM 109 OG1 THR A 8 4.401 -0.725 -8.423 1.00 53.31 O ATOM 110 CG2 THR A 8 6.500 -1.821 -7.929 1.00 75.03 C ATOM 0 H THR A 8 3.811 0.420 -5.850 1.00 52.23 H new ATOM 0 HA THR A 8 4.330 -2.415 -6.328 1.00 50.22 H new ATOM 0 HB THR A 8 5.858 0.075 -7.180 1.00 63.22 H new ATOM 0 HG1 THR A 8 4.813 -0.376 -9.241 1.00 53.31 H new ATOM 0 HG21 THR A 8 6.930 -1.406 -8.841 1.00 75.03 H new ATOM 0 HG22 THR A 8 7.279 -1.922 -7.173 1.00 75.03 H new ATOM 0 HG23 THR A 8 6.072 -2.801 -8.143 1.00 75.03 H new ATOM 118 N LEU A 9 6.144 -2.823 -4.665 1.00 0.23 N ATOM 119 CA LEU A 9 7.094 -3.101 -3.581 1.00 20.42 C ATOM 120 C LEU A 9 8.533 -3.237 -4.100 1.00 73.13 C ATOM 121 O LEU A 9 8.754 -3.532 -5.275 1.00 74.53 O ATOM 122 CB LEU A 9 6.682 -4.383 -2.848 1.00 13.33 C ATOM 123 CG LEU A 9 5.238 -4.395 -2.325 1.00 13.25 C ATOM 124 CD1 LEU A 9 4.948 -5.688 -1.568 1.00 53.34 C ATOM 125 CD2 LEU A 9 4.973 -3.176 -1.444 1.00 52.34 C ATOM 0 H LEU A 9 5.746 -3.657 -5.096 1.00 0.23 H new ATOM 0 HA LEU A 9 7.070 -2.256 -2.893 1.00 20.42 H new ATOM 0 HB2 LEU A 9 6.815 -5.229 -3.523 1.00 13.33 H new ATOM 0 HB3 LEU A 9 7.359 -4.537 -2.007 1.00 13.33 H new ATOM 0 HG LEU A 9 4.564 -4.347 -3.181 1.00 13.25 H new ATOM 0 HD11 LEU A 9 3.920 -5.675 -1.206 1.00 53.34 H new ATOM 0 HD12 LEU A 9 5.088 -6.539 -2.235 1.00 53.34 H new ATOM 0 HD13 LEU A 9 5.629 -5.775 -0.722 1.00 53.34 H new ATOM 0 HD21 LEU A 9 3.945 -3.204 -1.084 1.00 52.34 H new ATOM 0 HD22 LEU A 9 5.655 -3.186 -0.594 1.00 52.34 H new ATOM 0 HD23 LEU A 9 5.130 -2.267 -2.024 1.00 52.34 H new ATOM 137 N ASN A 10 9.507 -3.026 -3.210 1.00 20.34 N ATOM 138 CA ASN A 10 10.931 -3.194 -3.544 1.00 54.45 C ATOM 139 C ASN A 10 11.204 -4.609 -4.082 1.00 50.05 C ATOM 140 O ASN A 10 12.094 -4.817 -4.906 1.00 42.14 O ATOM 141 CB ASN A 10 11.797 -2.925 -2.304 1.00 15.51 C ATOM 142 CG ASN A 10 13.287 -3.057 -2.581 1.00 63.13 C ATOM 143 OD1 ASN A 10 13.954 -2.095 -2.952 1.00 41.35 O ATOM 144 ND2 ASN A 10 13.826 -4.246 -2.394 1.00 25.15 N ATOM 0 H ASN A 10 9.337 -2.737 -2.247 1.00 20.34 H new ATOM 0 HA ASN A 10 11.188 -2.476 -4.323 1.00 54.45 H new ATOM 0 HB2 ASN A 10 11.589 -1.921 -1.933 1.00 15.51 H new ATOM 0 HB3 ASN A 10 11.517 -3.621 -1.514 1.00 15.51 H new ATOM 0 HD21 ASN A 10 14.823 -4.385 -2.558 1.00 25.15 H new ATOM 0 HD22 ASN A 10 13.246 -5.026 -2.085 1.00 25.15 H new ATOM 151 N ASP A 11 10.421 -5.569 -3.599 1.00 52.53 N ATOM 152 CA ASP A 11 10.475 -6.952 -4.079 1.00 3.23 C ATOM 153 C ASP A 11 10.196 -7.037 -5.592 1.00 5.41 C ATOM 154 O ASP A 11 10.815 -7.830 -6.304 1.00 60.30 O ATOM 155 CB ASP A 11 9.444 -7.788 -3.309 1.00 43.45 C ATOM 156 CG ASP A 11 9.430 -9.242 -3.739 1.00 74.33 C ATOM 157 OD1 ASP A 11 10.249 -10.025 -3.218 1.00 65.52 O ATOM 158 OD2 ASP A 11 8.609 -9.608 -4.607 1.00 53.00 O ATOM 0 H ASP A 11 9.731 -5.414 -2.864 1.00 52.53 H new ATOM 0 HA ASP A 11 11.479 -7.340 -3.907 1.00 3.23 H new ATOM 0 HB2 ASP A 11 9.660 -7.731 -2.242 1.00 43.45 H new ATOM 0 HB3 ASP A 11 8.452 -7.360 -3.457 1.00 43.45 H new ATOM 163 N GLY A 12 9.277 -6.201 -6.071 1.00 32.41 N ATOM 164 CA GLY A 12 8.823 -6.271 -7.458 1.00 2.14 C ATOM 165 C GLY A 12 7.322 -6.526 -7.562 1.00 35.24 C ATOM 166 O GLY A 12 6.692 -6.202 -8.571 1.00 52.24 O ATOM 0 H GLY A 12 8.832 -5.467 -5.519 1.00 32.41 H new ATOM 0 HA2 GLY A 12 9.067 -5.338 -7.966 1.00 2.14 H new ATOM 0 HA3 GLY A 12 9.361 -7.065 -7.975 1.00 2.14 H new ATOM 170 N ARG A 13 6.752 -7.111 -6.507 1.00 43.11 N ATOM 171 CA ARG A 13 5.312 -7.392 -6.443 1.00 14.31 C ATOM 172 C ARG A 13 4.473 -6.098 -6.425 1.00 43.42 C ATOM 173 O ARG A 13 4.846 -5.113 -5.785 1.00 63.34 O ATOM 174 CB ARG A 13 4.997 -8.224 -5.188 1.00 62.10 C ATOM 175 CG ARG A 13 3.514 -8.556 -5.024 1.00 0.32 C ATOM 176 CD ARG A 13 3.225 -9.305 -3.728 1.00 13.53 C ATOM 177 NE ARG A 13 1.801 -9.608 -3.585 1.00 23.22 N ATOM 178 CZ ARG A 13 1.189 -9.767 -2.443 1.00 62.01 C ATOM 179 NH1 ARG A 13 1.839 -9.684 -1.327 1.00 61.21 N ATOM 180 NH2 ARG A 13 -0.077 -10.022 -2.421 1.00 32.23 N ATOM 0 H ARG A 13 7.269 -7.402 -5.677 1.00 43.11 H new ATOM 0 HA ARG A 13 5.047 -7.952 -7.340 1.00 14.31 H new ATOM 0 HB2 ARG A 13 5.566 -9.153 -5.227 1.00 62.10 H new ATOM 0 HB3 ARG A 13 5.337 -7.679 -4.307 1.00 62.10 H new ATOM 0 HG2 ARG A 13 2.934 -7.633 -5.044 1.00 0.32 H new ATOM 0 HG3 ARG A 13 3.184 -9.159 -5.870 1.00 0.32 H new ATOM 0 HD2 ARG A 13 3.798 -10.232 -3.708 1.00 13.53 H new ATOM 0 HD3 ARG A 13 3.557 -8.706 -2.880 1.00 13.53 H new ATOM 0 HE ARG A 13 1.248 -9.702 -4.437 1.00 23.22 H new ATOM 0 HH11 ARG A 13 2.841 -9.492 -1.333 1.00 61.21 H new ATOM 0 HH12 ARG A 13 1.349 -9.810 -0.441 1.00 61.21 H new ATOM 0 HH21 ARG A 13 -0.597 -10.099 -3.295 1.00 32.23 H new ATOM 0 HH22 ARG A 13 -0.557 -10.147 -1.530 1.00 32.23 H new ATOM 194 N GLU A 14 3.340 -6.113 -7.123 1.00 53.34 N ATOM 195 CA GLU A 14 2.417 -4.971 -7.141 1.00 73.40 C ATOM 196 C GLU A 14 1.102 -5.305 -6.418 1.00 33.35 C ATOM 197 O GLU A 14 0.488 -6.340 -6.678 1.00 52.21 O ATOM 198 CB GLU A 14 2.111 -4.563 -8.589 1.00 32.53 C ATOM 199 CG GLU A 14 3.333 -4.116 -9.385 1.00 33.14 C ATOM 200 CD GLU A 14 2.991 -3.789 -10.833 1.00 54.44 C ATOM 201 OE1 GLU A 14 3.014 -4.707 -11.679 1.00 2.13 O ATOM 202 OE2 GLU A 14 2.683 -2.615 -11.132 1.00 14.34 O ATOM 0 H GLU A 14 3.034 -6.906 -7.688 1.00 53.34 H new ATOM 0 HA GLU A 14 2.900 -4.145 -6.619 1.00 73.40 H new ATOM 0 HB2 GLU A 14 1.646 -5.405 -9.101 1.00 32.53 H new ATOM 0 HB3 GLU A 14 1.381 -3.753 -8.580 1.00 32.53 H new ATOM 0 HG2 GLU A 14 3.772 -3.238 -8.910 1.00 33.14 H new ATOM 0 HG3 GLU A 14 4.087 -4.902 -9.361 1.00 33.14 H new ATOM 209 N ILE A 15 0.672 -4.430 -5.510 1.00 23.01 N ATOM 210 CA ILE A 15 -0.595 -4.618 -4.790 1.00 15.14 C ATOM 211 C ILE A 15 -1.639 -3.585 -5.244 1.00 73.54 C ATOM 212 O ILE A 15 -1.366 -2.385 -5.273 1.00 2.31 O ATOM 213 CB ILE A 15 -0.392 -4.504 -3.255 1.00 35.23 C ATOM 214 CG1 ILE A 15 0.669 -5.511 -2.780 1.00 41.31 C ATOM 215 CG2 ILE A 15 -1.714 -4.732 -2.519 1.00 20.44 C ATOM 216 CD1 ILE A 15 0.979 -5.431 -1.298 1.00 51.02 C ATOM 0 H ILE A 15 1.179 -3.583 -5.253 1.00 23.01 H new ATOM 0 HA ILE A 15 -0.955 -5.620 -5.023 1.00 15.14 H new ATOM 0 HB ILE A 15 -0.042 -3.497 -3.027 1.00 35.23 H new ATOM 0 HG12 ILE A 15 0.328 -6.519 -3.015 1.00 41.31 H new ATOM 0 HG13 ILE A 15 1.588 -5.346 -3.342 1.00 41.31 H new ATOM 0 HG21 ILE A 15 -1.551 -4.648 -1.444 1.00 20.44 H new ATOM 0 HG22 ILE A 15 -2.440 -3.984 -2.836 1.00 20.44 H new ATOM 0 HG23 ILE A 15 -2.093 -5.727 -2.752 1.00 20.44 H new ATOM 0 HD11 ILE A 15 1.736 -6.173 -1.044 1.00 51.02 H new ATOM 0 HD12 ILE A 15 1.352 -4.435 -1.057 1.00 51.02 H new ATOM 0 HD13 ILE A 15 0.072 -5.627 -0.726 1.00 51.02 H new ATOM 228 N GLN A 16 -2.835 -4.052 -5.598 1.00 13.24 N ATOM 229 CA GLN A 16 -3.894 -3.167 -6.106 1.00 5.21 C ATOM 230 C GLN A 16 -4.922 -2.823 -5.007 1.00 24.31 C ATOM 231 O GLN A 16 -5.660 -3.690 -4.535 1.00 60.41 O ATOM 232 CB GLN A 16 -4.595 -3.822 -7.308 1.00 72.34 C ATOM 233 CG GLN A 16 -3.644 -4.178 -8.453 1.00 33.22 C ATOM 234 CD GLN A 16 -4.336 -4.828 -9.645 1.00 25.12 C ATOM 235 OE1 GLN A 16 -5.564 -4.435 -9.920 1.00 11.31 O flip ATOM 236 NE2 GLN A 16 -3.760 -5.670 -10.329 1.00 50.42 N flip ATOM 0 H GLN A 16 -3.099 -5.036 -5.544 1.00 13.24 H new ATOM 0 HA GLN A 16 -3.429 -2.235 -6.426 1.00 5.21 H new ATOM 0 HB2 GLN A 16 -5.102 -4.727 -6.973 1.00 72.34 H new ATOM 0 HB3 GLN A 16 -5.364 -3.146 -7.682 1.00 72.34 H new ATOM 0 HG2 GLN A 16 -3.138 -3.273 -8.788 1.00 33.22 H new ATOM 0 HG3 GLN A 16 -2.875 -4.853 -8.078 1.00 33.22 H new ATOM 0 HE21 GLN A 16 -2.810 -5.955 -10.093 1.00 50.42 H new ATOM 0 HE22 GLN A 16 -4.232 -6.084 -11.133 1.00 50.42 H new ATOM 245 N ALA A 17 -4.961 -1.552 -4.606 1.00 3.13 N ATOM 246 CA ALA A 17 -5.891 -1.082 -3.568 1.00 51.04 C ATOM 247 C ALA A 17 -7.064 -0.285 -4.169 1.00 11.25 C ATOM 248 O ALA A 17 -6.976 0.206 -5.294 1.00 60.21 O ATOM 249 CB ALA A 17 -5.140 -0.233 -2.549 1.00 51.20 C ATOM 0 H ALA A 17 -4.357 -0.822 -4.984 1.00 3.13 H new ATOM 0 HA ALA A 17 -6.312 -1.957 -3.073 1.00 51.04 H new ATOM 0 HB1 ALA A 17 -5.833 0.113 -1.782 1.00 51.20 H new ATOM 0 HB2 ALA A 17 -4.355 -0.830 -2.086 1.00 51.20 H new ATOM 0 HB3 ALA A 17 -4.694 0.627 -3.049 1.00 51.20 H new ATOM 255 N VAL A 18 -8.157 -0.154 -3.409 1.00 2.11 N ATOM 256 CA VAL A 18 -9.361 0.557 -3.878 1.00 10.01 C ATOM 257 C VAL A 18 -9.346 2.052 -3.503 1.00 72.30 C ATOM 258 O VAL A 18 -10.083 2.853 -4.082 1.00 73.42 O ATOM 259 CB VAL A 18 -10.653 -0.091 -3.322 1.00 10.22 C ATOM 260 CG1 VAL A 18 -10.774 -1.541 -3.785 1.00 11.14 C ATOM 261 CG2 VAL A 18 -10.691 -0.005 -1.796 1.00 63.14 C ATOM 0 H VAL A 18 -8.237 -0.530 -2.464 1.00 2.11 H new ATOM 0 HA VAL A 18 -9.351 0.475 -4.965 1.00 10.01 H new ATOM 0 HB VAL A 18 -11.506 0.464 -3.714 1.00 10.22 H new ATOM 0 HG11 VAL A 18 -11.689 -1.976 -3.383 1.00 11.14 H new ATOM 0 HG12 VAL A 18 -10.805 -1.574 -4.874 1.00 11.14 H new ATOM 0 HG13 VAL A 18 -9.915 -2.109 -3.429 1.00 11.14 H new ATOM 0 HG21 VAL A 18 -11.607 -0.466 -1.428 1.00 63.14 H new ATOM 0 HG22 VAL A 18 -9.829 -0.528 -1.381 1.00 63.14 H new ATOM 0 HG23 VAL A 18 -10.663 1.041 -1.490 1.00 63.14 H new ATOM 271 N ASP A 19 -8.517 2.421 -2.528 1.00 5.41 N ATOM 272 CA ASP A 19 -8.383 3.821 -2.109 1.00 61.30 C ATOM 273 C ASP A 19 -6.905 4.228 -1.961 1.00 74.02 C ATOM 274 O ASP A 19 -6.001 3.400 -2.109 1.00 11.03 O ATOM 275 CB ASP A 19 -9.172 4.091 -0.813 1.00 12.21 C ATOM 276 CG ASP A 19 -8.846 3.122 0.314 1.00 55.54 C ATOM 277 OD1 ASP A 19 -7.768 3.252 0.930 1.00 71.35 O ATOM 278 OD2 ASP A 19 -9.682 2.244 0.618 1.00 54.41 O ATOM 0 H ASP A 19 -7.926 1.771 -2.011 1.00 5.41 H new ATOM 0 HA ASP A 19 -8.813 4.442 -2.895 1.00 61.30 H new ATOM 0 HB2 ASP A 19 -8.966 5.107 -0.478 1.00 12.21 H new ATOM 0 HB3 ASP A 19 -10.239 4.037 -1.030 1.00 12.21 H new ATOM 283 N THR A 20 -6.665 5.503 -1.664 1.00 24.15 N ATOM 284 CA THR A 20 -5.299 6.047 -1.608 1.00 30.52 C ATOM 285 C THR A 20 -4.581 5.646 -0.308 1.00 40.41 C ATOM 286 O THR A 20 -5.101 5.862 0.787 1.00 52.53 O ATOM 287 CB THR A 20 -5.309 7.593 -1.711 1.00 41.43 C ATOM 288 OG1 THR A 20 -6.098 8.157 -0.648 1.00 44.13 O ATOM 289 CG2 THR A 20 -5.869 8.050 -3.057 1.00 75.14 C ATOM 0 H THR A 20 -7.396 6.184 -1.457 1.00 24.15 H new ATOM 0 HA THR A 20 -4.762 5.625 -2.458 1.00 30.52 H new ATOM 0 HB THR A 20 -4.279 7.941 -1.625 1.00 41.43 H new ATOM 0 HG1 THR A 20 -6.051 7.575 0.139 1.00 44.13 H new ATOM 0 HG21 THR A 20 -5.864 9.139 -3.102 1.00 75.14 H new ATOM 0 HG22 THR A 20 -5.252 7.651 -3.862 1.00 75.14 H new ATOM 0 HG23 THR A 20 -6.891 7.687 -3.168 1.00 75.14 H new ATOM 297 N PRO A 21 -3.363 5.071 -0.415 1.00 70.25 N ATOM 298 CA PRO A 21 -2.623 4.546 0.747 1.00 13.42 C ATOM 299 C PRO A 21 -2.302 5.607 1.815 1.00 70.43 C ATOM 300 O PRO A 21 -1.698 6.645 1.537 1.00 4.35 O ATOM 301 CB PRO A 21 -1.329 3.978 0.136 1.00 60.13 C ATOM 302 CG PRO A 21 -1.205 4.633 -1.197 1.00 1.54 C ATOM 303 CD PRO A 21 -2.612 4.884 -1.670 1.00 41.40 C ATOM 0 HA PRO A 21 -3.220 3.808 1.283 1.00 13.42 H new ATOM 0 HB2 PRO A 21 -0.467 4.199 0.765 1.00 60.13 H new ATOM 0 HB3 PRO A 21 -1.383 2.894 0.038 1.00 60.13 H new ATOM 0 HG2 PRO A 21 -0.646 5.566 -1.123 1.00 1.54 H new ATOM 0 HG3 PRO A 21 -0.666 3.994 -1.897 1.00 1.54 H new ATOM 0 HD2 PRO A 21 -2.670 5.765 -2.309 1.00 41.40 H new ATOM 0 HD3 PRO A 21 -2.998 4.045 -2.248 1.00 41.40 H new ATOM 311 N LYS A 22 -2.713 5.315 3.043 1.00 64.21 N ATOM 312 CA LYS A 22 -2.484 6.188 4.198 1.00 34.40 C ATOM 313 C LYS A 22 -1.199 5.784 4.940 1.00 50.32 C ATOM 314 O LYS A 22 -0.895 4.600 5.052 1.00 64.02 O ATOM 315 CB LYS A 22 -3.698 6.081 5.134 1.00 51.22 C ATOM 316 CG LYS A 22 -3.522 6.736 6.502 1.00 52.14 C ATOM 317 CD LYS A 22 -4.682 6.379 7.428 1.00 14.01 C ATOM 318 CE LYS A 22 -4.447 6.841 8.858 1.00 1.03 C ATOM 319 NZ LYS A 22 -5.455 6.263 9.785 1.00 70.13 N ATOM 0 H LYS A 22 -3.219 4.460 3.272 1.00 64.21 H new ATOM 0 HA LYS A 22 -2.361 7.217 3.861 1.00 34.40 H new ATOM 0 HB2 LYS A 22 -4.558 6.533 4.640 1.00 51.22 H new ATOM 0 HB3 LYS A 22 -3.932 5.027 5.281 1.00 51.22 H new ATOM 0 HG2 LYS A 22 -2.582 6.411 6.948 1.00 52.14 H new ATOM 0 HG3 LYS A 22 -3.463 7.818 6.387 1.00 52.14 H new ATOM 0 HD2 LYS A 22 -5.598 6.832 7.049 1.00 14.01 H new ATOM 0 HD3 LYS A 22 -4.832 5.299 7.418 1.00 14.01 H new ATOM 0 HE2 LYS A 22 -3.447 6.549 9.177 1.00 1.03 H new ATOM 0 HE3 LYS A 22 -4.491 7.929 8.903 1.00 1.03 H new ATOM 0 HZ1 LYS A 22 -5.642 6.934 10.557 1.00 70.13 H new ATOM 0 HZ2 LYS A 22 -6.337 6.077 9.266 1.00 70.13 H new ATOM 0 HZ3 LYS A 22 -5.092 5.373 10.181 1.00 70.13 H new ATOM 333 N TYR A 23 -0.437 6.755 5.436 1.00 1.14 N ATOM 334 CA TYR A 23 0.780 6.444 6.205 1.00 4.22 C ATOM 335 C TYR A 23 0.618 6.784 7.695 1.00 72.41 C ATOM 336 O TYR A 23 0.137 7.861 8.054 1.00 31.24 O ATOM 337 CB TYR A 23 1.997 7.189 5.637 1.00 12.40 C ATOM 338 CG TYR A 23 3.287 6.889 6.391 1.00 22.23 C ATOM 339 CD1 TYR A 23 3.810 5.599 6.425 1.00 20.41 C ATOM 340 CD2 TYR A 23 3.977 7.892 7.072 1.00 54.50 C ATOM 341 CE1 TYR A 23 4.971 5.316 7.118 1.00 43.24 C ATOM 342 CE2 TYR A 23 5.141 7.614 7.766 1.00 21.40 C ATOM 343 CZ TYR A 23 5.635 6.325 7.784 1.00 74.00 C ATOM 344 OH TYR A 23 6.792 6.046 8.474 1.00 43.50 O ATOM 0 H TYR A 23 -0.630 7.751 5.326 1.00 1.14 H new ATOM 0 HA TYR A 23 0.943 5.370 6.114 1.00 4.22 H new ATOM 0 HB2 TYR A 23 2.124 6.918 4.589 1.00 12.40 H new ATOM 0 HB3 TYR A 23 1.806 8.262 5.668 1.00 12.40 H new ATOM 0 HD1 TYR A 23 3.299 4.805 5.900 1.00 20.41 H new ATOM 0 HD2 TYR A 23 3.596 8.903 7.057 1.00 54.50 H new ATOM 0 HE1 TYR A 23 5.358 4.308 7.138 1.00 43.24 H new ATOM 0 HE2 TYR A 23 5.661 8.402 8.291 1.00 21.40 H new ATOM 0 HH TYR A 23 7.134 6.867 8.885 1.00 43.50 H new ATOM 354 N ASP A 24 1.032 5.853 8.554 1.00 33.10 N ATOM 355 CA ASP A 24 1.029 6.067 10.004 1.00 55.42 C ATOM 356 C ASP A 24 2.474 6.126 10.536 1.00 35.23 C ATOM 357 O ASP A 24 3.200 5.132 10.497 1.00 31.01 O ATOM 358 CB ASP A 24 0.258 4.938 10.699 1.00 74.02 C ATOM 359 CG ASP A 24 0.069 5.204 12.182 1.00 3.50 C ATOM 360 OD1 ASP A 24 -0.737 6.088 12.528 1.00 22.54 O ATOM 361 OD2 ASP A 24 0.743 4.557 12.999 1.00 11.52 O ATOM 0 H ASP A 24 1.377 4.936 8.269 1.00 33.10 H new ATOM 0 HA ASP A 24 0.538 7.016 10.219 1.00 55.42 H new ATOM 0 HB2 ASP A 24 -0.717 4.820 10.225 1.00 74.02 H new ATOM 0 HB3 ASP A 24 0.793 3.998 10.565 1.00 74.02 H new ATOM 366 N GLU A 25 2.890 7.291 11.033 1.00 73.20 N ATOM 367 CA GLU A 25 4.271 7.479 11.511 1.00 44.24 C ATOM 368 C GLU A 25 4.522 6.742 12.836 1.00 61.02 C ATOM 369 O GLU A 25 5.619 6.233 13.079 1.00 61.11 O ATOM 370 CB GLU A 25 4.576 8.974 11.680 1.00 42.41 C ATOM 371 CG GLU A 25 5.996 9.271 12.159 1.00 50.11 C ATOM 372 CD GLU A 25 6.241 10.753 12.399 1.00 31.22 C ATOM 373 OE1 GLU A 25 5.900 11.249 13.490 1.00 43.52 O ATOM 374 OE2 GLU A 25 6.783 11.427 11.500 1.00 62.31 O ATOM 0 H GLU A 25 2.299 8.118 11.117 1.00 73.20 H new ATOM 0 HA GLU A 25 4.937 7.054 10.760 1.00 44.24 H new ATOM 0 HB2 GLU A 25 4.413 9.477 10.727 1.00 42.41 H new ATOM 0 HB3 GLU A 25 3.868 9.400 12.391 1.00 42.41 H new ATOM 0 HG2 GLU A 25 6.185 8.722 13.082 1.00 50.11 H new ATOM 0 HG3 GLU A 25 6.708 8.905 11.419 1.00 50.11 H new ATOM 381 N GLU A 26 3.497 6.687 13.686 1.00 63.31 N ATOM 382 CA GLU A 26 3.610 6.050 15.006 1.00 62.32 C ATOM 383 C GLU A 26 3.991 4.567 14.896 1.00 1.54 C ATOM 384 O GLU A 26 4.924 4.102 15.555 1.00 35.32 O ATOM 385 CB GLU A 26 2.289 6.193 15.776 1.00 1.11 C ATOM 386 CG GLU A 26 1.854 7.637 15.998 1.00 33.45 C ATOM 387 CD GLU A 26 2.894 8.454 16.748 1.00 75.44 C ATOM 388 OE1 GLU A 26 3.036 8.263 17.973 1.00 44.51 O ATOM 389 OE2 GLU A 26 3.580 9.283 16.115 1.00 33.51 O ATOM 0 H GLU A 26 2.575 7.076 13.487 1.00 63.31 H new ATOM 0 HA GLU A 26 4.407 6.559 15.548 1.00 62.32 H new ATOM 0 HB2 GLU A 26 1.504 5.668 15.232 1.00 1.11 H new ATOM 0 HB3 GLU A 26 2.389 5.702 16.744 1.00 1.11 H new ATOM 0 HG2 GLU A 26 1.656 8.105 15.034 1.00 33.45 H new ATOM 0 HG3 GLU A 26 0.918 7.648 16.556 1.00 33.45 H new ATOM 396 N SER A 27 3.260 3.831 14.068 1.00 1.12 N ATOM 397 CA SER A 27 3.513 2.398 13.868 1.00 34.41 C ATOM 398 C SER A 27 4.512 2.156 12.724 1.00 14.43 C ATOM 399 O SER A 27 5.172 1.120 12.675 1.00 65.11 O ATOM 400 CB SER A 27 2.193 1.664 13.586 1.00 20.15 C ATOM 401 OG SER A 27 2.360 0.253 13.615 1.00 43.00 O ATOM 0 H SER A 27 2.483 4.199 13.519 1.00 1.12 H new ATOM 0 HA SER A 27 3.955 2.004 14.783 1.00 34.41 H new ATOM 0 HB2 SER A 27 1.448 1.958 14.326 1.00 20.15 H new ATOM 0 HB3 SER A 27 1.810 1.965 12.611 1.00 20.15 H new ATOM 0 HG SER A 27 3.218 0.017 13.204 1.00 43.00 H new ATOM 407 N GLY A 28 4.623 3.122 11.805 1.00 14.35 N ATOM 408 CA GLY A 28 5.584 3.014 10.705 1.00 12.22 C ATOM 409 C GLY A 28 5.063 2.216 9.510 1.00 52.12 C ATOM 410 O GLY A 28 5.824 1.880 8.600 1.00 44.23 O ATOM 0 H GLY A 28 4.066 3.977 11.801 1.00 14.35 H new ATOM 0 HA2 GLY A 28 5.855 4.016 10.371 1.00 12.22 H new ATOM 0 HA3 GLY A 28 6.495 2.544 11.075 1.00 12.22 H new ATOM 414 N PHE A 29 3.768 1.918 9.507 1.00 5.43 N ATOM 415 CA PHE A 29 3.151 1.116 8.443 1.00 22.41 C ATOM 416 C PHE A 29 2.215 1.957 7.562 1.00 3.44 C ATOM 417 O PHE A 29 1.815 3.065 7.930 1.00 33.23 O ATOM 418 CB PHE A 29 2.361 -0.048 9.061 1.00 44.25 C ATOM 419 CG PHE A 29 3.220 -1.056 9.787 1.00 0.24 C ATOM 420 CD1 PHE A 29 3.887 -2.050 9.089 1.00 42.35 C ATOM 421 CD2 PHE A 29 3.367 -1.006 11.161 1.00 43.44 C ATOM 422 CE1 PHE A 29 4.677 -2.973 9.748 1.00 42.44 C ATOM 423 CE2 PHE A 29 4.155 -1.924 11.827 1.00 4.11 C ATOM 424 CZ PHE A 29 4.810 -2.909 11.120 1.00 62.31 C ATOM 0 H PHE A 29 3.117 2.220 10.232 1.00 5.43 H new ATOM 0 HA PHE A 29 3.953 0.733 7.812 1.00 22.41 H new ATOM 0 HB2 PHE A 29 1.625 0.355 9.757 1.00 44.25 H new ATOM 0 HB3 PHE A 29 1.808 -0.558 8.272 1.00 44.25 H new ATOM 0 HD1 PHE A 29 3.788 -2.104 8.015 1.00 42.35 H new ATOM 0 HD2 PHE A 29 2.857 -0.237 11.722 1.00 43.44 H new ATOM 0 HE1 PHE A 29 5.189 -3.743 9.190 1.00 42.44 H new ATOM 0 HE2 PHE A 29 4.258 -1.870 12.901 1.00 4.11 H new ATOM 0 HZ PHE A 29 5.426 -3.629 11.638 1.00 62.31 H new ATOM 434 N TYR A 30 1.875 1.420 6.393 1.00 23.31 N ATOM 435 CA TYR A 30 0.876 2.027 5.508 1.00 32.44 C ATOM 436 C TYR A 30 -0.474 1.305 5.635 1.00 34.52 C ATOM 437 O TYR A 30 -0.527 0.078 5.665 1.00 63.22 O ATOM 438 CB TYR A 30 1.336 1.965 4.042 1.00 54.21 C ATOM 439 CG TYR A 30 2.397 2.988 3.667 1.00 1.42 C ATOM 440 CD1 TYR A 30 3.752 2.723 3.836 1.00 22.30 C ATOM 441 CD2 TYR A 30 2.034 4.219 3.128 1.00 45.32 C ATOM 442 CE1 TYR A 30 4.713 3.654 3.479 1.00 23.04 C ATOM 443 CE2 TYR A 30 2.989 5.152 2.772 1.00 51.41 C ATOM 444 CZ TYR A 30 4.325 4.866 2.947 1.00 30.55 C ATOM 445 OH TYR A 30 5.278 5.795 2.587 1.00 34.31 O ATOM 0 H TYR A 30 2.280 0.557 6.031 1.00 23.31 H new ATOM 0 HA TYR A 30 0.761 3.068 5.809 1.00 32.44 H new ATOM 0 HB2 TYR A 30 1.725 0.967 3.839 1.00 54.21 H new ATOM 0 HB3 TYR A 30 0.469 2.107 3.397 1.00 54.21 H new ATOM 0 HD1 TYR A 30 4.060 1.775 4.253 1.00 22.30 H new ATOM 0 HD2 TYR A 30 0.988 4.449 2.986 1.00 45.32 H new ATOM 0 HE1 TYR A 30 5.761 3.432 3.616 1.00 23.04 H new ATOM 0 HE2 TYR A 30 2.689 6.103 2.358 1.00 51.41 H new ATOM 0 HH TYR A 30 4.837 6.593 2.228 1.00 34.31 H new ATOM 455 N GLU A 31 -1.558 2.072 5.696 1.00 30.32 N ATOM 456 CA GLU A 31 -2.911 1.512 5.717 1.00 52.30 C ATOM 457 C GLU A 31 -3.513 1.549 4.307 1.00 1.34 C ATOM 458 O GLU A 31 -3.695 2.624 3.729 1.00 24.02 O ATOM 459 CB GLU A 31 -3.812 2.319 6.669 1.00 21.54 C ATOM 460 CG GLU A 31 -3.438 2.217 8.146 1.00 4.53 C ATOM 461 CD GLU A 31 -4.294 3.114 9.040 1.00 60.34 C ATOM 462 OE1 GLU A 31 -5.521 3.202 8.810 1.00 1.53 O ATOM 463 OE2 GLU A 31 -3.741 3.751 9.966 1.00 22.33 O ATOM 0 H GLU A 31 -1.528 3.091 5.732 1.00 30.32 H new ATOM 0 HA GLU A 31 -2.851 0.481 6.066 1.00 52.30 H new ATOM 0 HB2 GLU A 31 -3.782 3.368 6.373 1.00 21.54 H new ATOM 0 HB3 GLU A 31 -4.841 1.982 6.545 1.00 21.54 H new ATOM 0 HG2 GLU A 31 -3.543 1.182 8.471 1.00 4.53 H new ATOM 0 HG3 GLU A 31 -2.389 2.485 8.269 1.00 4.53 H new ATOM 470 N PHE A 32 -3.830 0.381 3.765 1.00 65.13 N ATOM 471 CA PHE A 32 -4.421 0.290 2.425 1.00 24.01 C ATOM 472 C PHE A 32 -5.457 -0.837 2.350 1.00 1.32 C ATOM 473 O PHE A 32 -5.414 -1.791 3.130 1.00 0.13 O ATOM 474 CB PHE A 32 -3.331 0.085 1.357 1.00 44.00 C ATOM 475 CG PHE A 32 -2.548 -1.199 1.506 1.00 21.32 C ATOM 476 CD1 PHE A 32 -1.518 -1.301 2.432 1.00 60.54 C ATOM 477 CD2 PHE A 32 -2.840 -2.306 0.716 1.00 51.11 C ATOM 478 CE1 PHE A 32 -0.801 -2.474 2.568 1.00 63.45 C ATOM 479 CE2 PHE A 32 -2.123 -3.480 0.850 1.00 73.43 C ATOM 480 CZ PHE A 32 -1.101 -3.564 1.777 1.00 71.15 C ATOM 0 H PHE A 32 -3.691 -0.518 4.226 1.00 65.13 H new ATOM 0 HA PHE A 32 -4.929 1.233 2.225 1.00 24.01 H new ATOM 0 HB2 PHE A 32 -3.797 0.101 0.372 1.00 44.00 H new ATOM 0 HB3 PHE A 32 -2.638 0.926 1.395 1.00 44.00 H new ATOM 0 HD1 PHE A 32 -1.274 -0.452 3.054 1.00 60.54 H new ATOM 0 HD2 PHE A 32 -3.637 -2.247 -0.011 1.00 51.11 H new ATOM 0 HE1 PHE A 32 -0.004 -2.538 3.295 1.00 63.45 H new ATOM 0 HE2 PHE A 32 -2.361 -4.332 0.230 1.00 73.43 H new ATOM 0 HZ PHE A 32 -0.539 -4.480 1.882 1.00 71.15 H new ATOM 490 N LYS A 33 -6.384 -0.720 1.404 1.00 74.35 N ATOM 491 CA LYS A 33 -7.464 -1.697 1.252 1.00 75.13 C ATOM 492 C LYS A 33 -7.408 -2.395 -0.113 1.00 15.42 C ATOM 493 O LYS A 33 -7.672 -1.781 -1.147 1.00 11.23 O ATOM 494 CB LYS A 33 -8.819 -1.003 1.427 1.00 15.13 C ATOM 495 CG LYS A 33 -10.011 -1.953 1.445 1.00 22.20 C ATOM 496 CD LYS A 33 -11.348 -1.214 1.572 1.00 13.32 C ATOM 497 CE LYS A 33 -11.470 -0.408 2.868 1.00 35.52 C ATOM 498 NZ LYS A 33 -10.651 0.837 2.853 1.00 22.52 N ATOM 0 H LYS A 33 -6.411 0.043 0.728 1.00 74.35 H new ATOM 0 HA LYS A 33 -7.338 -2.459 2.021 1.00 75.13 H new ATOM 0 HB2 LYS A 33 -8.807 -0.436 2.358 1.00 15.13 H new ATOM 0 HB3 LYS A 33 -8.954 -0.285 0.618 1.00 15.13 H new ATOM 0 HG2 LYS A 33 -10.013 -2.546 0.531 1.00 22.20 H new ATOM 0 HG3 LYS A 33 -9.904 -2.650 2.277 1.00 22.20 H new ATOM 0 HD2 LYS A 33 -11.467 -0.543 0.722 1.00 13.32 H new ATOM 0 HD3 LYS A 33 -12.162 -1.937 1.523 1.00 13.32 H new ATOM 0 HE2 LYS A 33 -12.516 -0.148 3.031 1.00 35.52 H new ATOM 0 HE3 LYS A 33 -11.161 -1.030 3.708 1.00 35.52 H new ATOM 0 HZ1 LYS A 33 -9.827 0.718 3.476 1.00 22.52 H new ATOM 0 HZ2 LYS A 33 -10.328 1.028 1.883 1.00 22.52 H new ATOM 0 HZ3 LYS A 33 -11.227 1.635 3.190 1.00 22.52 H new ATOM 512 N GLN A 34 -7.075 -3.683 -0.103 1.00 71.10 N ATOM 513 CA GLN A 34 -6.999 -4.485 -1.332 1.00 45.40 C ATOM 514 C GLN A 34 -8.361 -4.542 -2.050 1.00 73.20 C ATOM 515 O GLN A 34 -9.406 -4.302 -1.439 1.00 42.02 O ATOM 516 CB GLN A 34 -6.525 -5.909 -1.000 1.00 62.43 C ATOM 517 CG GLN A 34 -5.189 -5.964 -0.262 1.00 4.41 C ATOM 518 CD GLN A 34 -4.787 -7.379 0.127 1.00 42.42 C ATOM 519 OE1 GLN A 34 -4.110 -8.079 -0.618 1.00 53.02 O ATOM 520 NE2 GLN A 34 -5.204 -7.814 1.301 1.00 61.11 N ATOM 0 H GLN A 34 -6.851 -4.201 0.747 1.00 71.10 H new ATOM 0 HA GLN A 34 -6.283 -4.008 -2.001 1.00 45.40 H new ATOM 0 HB2 GLN A 34 -7.284 -6.401 -0.392 1.00 62.43 H new ATOM 0 HB3 GLN A 34 -6.440 -6.478 -1.926 1.00 62.43 H new ATOM 0 HG2 GLN A 34 -4.413 -5.531 -0.893 1.00 4.41 H new ATOM 0 HG3 GLN A 34 -5.250 -5.349 0.636 1.00 4.41 H new ATOM 0 HE21 GLN A 34 -5.766 -7.208 1.899 1.00 61.11 H new ATOM 0 HE22 GLN A 34 -4.964 -8.756 1.610 1.00 61.11 H new ATOM 529 N LEU A 35 -8.342 -4.883 -3.342 1.00 24.43 N ATOM 530 CA LEU A 35 -9.569 -4.959 -4.160 1.00 21.35 C ATOM 531 C LEU A 35 -10.662 -5.828 -3.506 1.00 62.01 C ATOM 532 O LEU A 35 -11.856 -5.624 -3.740 1.00 45.31 O ATOM 533 CB LEU A 35 -9.244 -5.507 -5.559 1.00 23.24 C ATOM 534 CG LEU A 35 -8.248 -4.676 -6.385 1.00 23.41 C ATOM 535 CD1 LEU A 35 -7.993 -5.330 -7.743 1.00 5.22 C ATOM 536 CD2 LEU A 35 -8.750 -3.243 -6.557 1.00 73.21 C ATOM 0 H LEU A 35 -7.489 -5.113 -3.851 1.00 24.43 H new ATOM 0 HA LEU A 35 -9.959 -3.944 -4.240 1.00 21.35 H new ATOM 0 HB2 LEU A 35 -8.845 -6.516 -5.451 1.00 23.24 H new ATOM 0 HB3 LEU A 35 -10.174 -5.590 -6.122 1.00 23.24 H new ATOM 0 HG LEU A 35 -7.303 -4.640 -5.843 1.00 23.41 H new ATOM 0 HD11 LEU A 35 -7.286 -4.726 -8.311 1.00 5.22 H new ATOM 0 HD12 LEU A 35 -7.580 -6.328 -7.595 1.00 5.22 H new ATOM 0 HD13 LEU A 35 -8.931 -5.404 -8.293 1.00 5.22 H new ATOM 0 HD21 LEU A 35 -8.030 -2.673 -7.144 1.00 73.21 H new ATOM 0 HD22 LEU A 35 -9.711 -3.253 -7.072 1.00 73.21 H new ATOM 0 HD23 LEU A 35 -8.868 -2.779 -5.578 1.00 73.21 H new ATOM 548 N ASP A 36 -10.251 -6.793 -2.687 1.00 73.21 N ATOM 549 CA ASP A 36 -11.190 -7.685 -1.994 1.00 22.21 C ATOM 550 C ASP A 36 -11.891 -6.982 -0.813 1.00 54.04 C ATOM 551 O ASP A 36 -12.651 -7.605 -0.071 1.00 14.54 O ATOM 552 CB ASP A 36 -10.441 -8.920 -1.484 1.00 1.24 C ATOM 553 CG ASP A 36 -9.585 -9.553 -2.561 1.00 23.15 C ATOM 554 OD1 ASP A 36 -10.113 -10.350 -3.361 1.00 1.41 O ATOM 555 OD2 ASP A 36 -8.375 -9.258 -2.612 1.00 25.40 O ATOM 0 H ASP A 36 -9.269 -6.981 -2.483 1.00 73.21 H new ATOM 0 HA ASP A 36 -11.959 -7.978 -2.709 1.00 22.21 H new ATOM 0 HB2 ASP A 36 -9.811 -8.638 -0.640 1.00 1.24 H new ATOM 0 HB3 ASP A 36 -11.159 -9.652 -1.115 1.00 1.24 H new ATOM 560 N GLY A 37 -11.640 -5.684 -0.643 1.00 42.31 N ATOM 561 CA GLY A 37 -12.191 -4.954 0.495 1.00 14.03 C ATOM 562 C GLY A 37 -11.464 -5.269 1.798 1.00 74.33 C ATOM 563 O GLY A 37 -12.001 -5.064 2.886 1.00 51.54 O ATOM 0 H GLY A 37 -11.065 -5.123 -1.272 1.00 42.31 H new ATOM 0 HA2 GLY A 37 -12.131 -3.883 0.299 1.00 14.03 H new ATOM 0 HA3 GLY A 37 -13.247 -5.200 0.603 1.00 14.03 H new ATOM 567 N LYS A 38 -10.237 -5.768 1.678 1.00 13.21 N ATOM 568 CA LYS A 38 -9.421 -6.151 2.837 1.00 74.33 C ATOM 569 C LYS A 38 -8.394 -5.063 3.188 1.00 44.32 C ATOM 570 O LYS A 38 -7.482 -4.797 2.404 1.00 53.21 O ATOM 571 CB LYS A 38 -8.677 -7.459 2.534 1.00 75.34 C ATOM 572 CG LYS A 38 -9.584 -8.653 2.265 1.00 1.45 C ATOM 573 CD LYS A 38 -8.774 -9.895 1.889 1.00 22.02 C ATOM 574 CE LYS A 38 -9.655 -11.131 1.752 1.00 51.21 C ATOM 575 NZ LYS A 38 -10.310 -11.490 3.038 1.00 72.12 N ATOM 0 H LYS A 38 -9.777 -5.920 0.780 1.00 13.21 H new ATOM 0 HA LYS A 38 -10.091 -6.282 3.687 1.00 74.33 H new ATOM 0 HB2 LYS A 38 -8.034 -7.304 1.667 1.00 75.34 H new ATOM 0 HB3 LYS A 38 -8.026 -7.695 3.376 1.00 75.34 H new ATOM 0 HG2 LYS A 38 -10.185 -8.863 3.150 1.00 1.45 H new ATOM 0 HG3 LYS A 38 -10.277 -8.411 1.459 1.00 1.45 H new ATOM 0 HD2 LYS A 38 -8.251 -9.716 0.949 1.00 22.02 H new ATOM 0 HD3 LYS A 38 -8.013 -10.075 2.648 1.00 22.02 H new ATOM 0 HE2 LYS A 38 -10.417 -10.951 0.994 1.00 51.21 H new ATOM 0 HE3 LYS A 38 -9.052 -11.970 1.405 1.00 51.21 H new ATOM 0 HZ1 LYS A 38 -10.688 -12.457 2.977 1.00 72.12 H new ATOM 0 HZ2 LYS A 38 -9.614 -11.438 3.809 1.00 72.12 H new ATOM 0 HZ3 LYS A 38 -11.088 -10.826 3.229 1.00 72.12 H new ATOM 589 N GLN A 39 -8.529 -4.444 4.360 1.00 51.22 N ATOM 590 CA GLN A 39 -7.569 -3.424 4.798 1.00 10.22 C ATOM 591 C GLN A 39 -6.448 -4.056 5.640 1.00 22.52 C ATOM 592 O GLN A 39 -6.710 -4.750 6.622 1.00 21.24 O ATOM 593 CB GLN A 39 -8.271 -2.319 5.603 1.00 41.32 C ATOM 594 CG GLN A 39 -7.378 -1.115 5.896 1.00 42.12 C ATOM 595 CD GLN A 39 -8.054 -0.070 6.765 1.00 70.51 C ATOM 596 OE1 GLN A 39 -8.885 -0.390 7.608 1.00 34.24 O ATOM 597 NE2 GLN A 39 -7.716 1.185 6.559 1.00 5.55 N ATOM 0 H GLN A 39 -9.285 -4.626 5.020 1.00 51.22 H new ATOM 0 HA GLN A 39 -7.128 -2.978 3.907 1.00 10.22 H new ATOM 0 HB2 GLN A 39 -9.150 -1.983 5.053 1.00 41.32 H new ATOM 0 HB3 GLN A 39 -8.625 -2.737 6.546 1.00 41.32 H new ATOM 0 HG2 GLN A 39 -6.468 -1.456 6.390 1.00 42.12 H new ATOM 0 HG3 GLN A 39 -7.076 -0.656 4.954 1.00 42.12 H new ATOM 0 HE21 GLN A 39 -7.021 1.416 5.849 1.00 5.55 H new ATOM 0 HE22 GLN A 39 -8.149 1.927 7.109 1.00 5.55 H new ATOM 606 N THR A 40 -5.203 -3.822 5.241 1.00 31.34 N ATOM 607 CA THR A 40 -4.036 -4.356 5.959 1.00 62.52 C ATOM 608 C THR A 40 -2.867 -3.367 5.912 1.00 13.53 C ATOM 609 O THR A 40 -2.890 -2.400 5.147 1.00 13.20 O ATOM 610 CB THR A 40 -3.583 -5.727 5.393 1.00 71.32 C ATOM 611 OG1 THR A 40 -2.483 -6.248 6.162 1.00 74.12 O ATOM 612 CG2 THR A 40 -3.176 -5.615 3.926 1.00 11.03 C ATOM 0 H THR A 40 -4.968 -3.264 4.420 1.00 31.34 H new ATOM 0 HA THR A 40 -4.343 -4.502 6.995 1.00 62.52 H new ATOM 0 HB THR A 40 -4.430 -6.410 5.464 1.00 71.32 H new ATOM 0 HG1 THR A 40 -2.208 -7.114 5.795 1.00 74.12 H new ATOM 0 HG21 THR A 40 -2.864 -6.593 3.559 1.00 11.03 H new ATOM 0 HG22 THR A 40 -4.024 -5.261 3.339 1.00 11.03 H new ATOM 0 HG23 THR A 40 -2.349 -4.911 3.830 1.00 11.03 H new ATOM 620 N ARG A 41 -1.853 -3.596 6.745 1.00 1.12 N ATOM 621 CA ARG A 41 -0.719 -2.671 6.853 1.00 24.02 C ATOM 622 C ARG A 41 0.602 -3.302 6.371 1.00 64.24 C ATOM 623 O ARG A 41 0.881 -4.473 6.635 1.00 32.31 O ATOM 624 CB ARG A 41 -0.559 -2.195 8.302 1.00 44.44 C ATOM 625 CG ARG A 41 -1.794 -1.504 8.879 1.00 24.22 C ATOM 626 CD ARG A 41 -1.564 -1.070 10.323 1.00 40.22 C ATOM 627 NE ARG A 41 -1.100 -2.187 11.144 1.00 33.04 N ATOM 628 CZ ARG A 41 -0.166 -2.102 12.051 1.00 40.22 C ATOM 629 NH1 ARG A 41 0.340 -0.952 12.369 1.00 40.34 N ATOM 630 NH2 ARG A 41 0.232 -3.169 12.658 1.00 60.21 N ATOM 0 H ARG A 41 -1.791 -4.411 7.355 1.00 1.12 H new ATOM 0 HA ARG A 41 -0.938 -1.823 6.204 1.00 24.02 H new ATOM 0 HB2 ARG A 41 -0.311 -3.052 8.928 1.00 44.44 H new ATOM 0 HB3 ARG A 41 0.285 -1.507 8.355 1.00 44.44 H new ATOM 0 HG2 ARG A 41 -2.044 -0.634 8.271 1.00 24.22 H new ATOM 0 HG3 ARG A 41 -2.647 -2.181 8.832 1.00 24.22 H new ATOM 0 HD2 ARG A 41 -0.829 -0.265 10.351 1.00 40.22 H new ATOM 0 HD3 ARG A 41 -2.490 -0.671 10.737 1.00 40.22 H new ATOM 0 HE ARG A 41 -1.537 -3.097 10.997 1.00 33.04 H new ATOM 0 HH11 ARG A 41 0.008 -0.104 11.909 1.00 40.34 H new ATOM 0 HH12 ARG A 41 1.070 -0.895 13.079 1.00 40.34 H new ATOM 0 HH21 ARG A 41 -0.183 -4.072 12.428 1.00 60.21 H new ATOM 0 HH22 ARG A 41 0.962 -3.110 13.368 1.00 60.21 H new ATOM 644 N ILE A 42 1.414 -2.508 5.670 1.00 23.24 N ATOM 645 CA ILE A 42 2.746 -2.946 5.225 1.00 24.41 C ATOM 646 C ILE A 42 3.820 -1.919 5.632 1.00 65.22 C ATOM 647 O ILE A 42 3.554 -0.716 5.663 1.00 53.44 O ATOM 648 CB ILE A 42 2.778 -3.173 3.691 1.00 73.23 C ATOM 649 CG1 ILE A 42 4.091 -3.854 3.276 1.00 62.41 C ATOM 650 CG2 ILE A 42 2.592 -1.853 2.940 1.00 60.33 C ATOM 651 CD1 ILE A 42 4.140 -4.244 1.814 1.00 35.15 C ATOM 0 H ILE A 42 1.175 -1.555 5.396 1.00 23.24 H new ATOM 0 HA ILE A 42 2.964 -3.895 5.715 1.00 24.41 H new ATOM 0 HB ILE A 42 1.950 -3.830 3.426 1.00 73.23 H new ATOM 0 HG12 ILE A 42 4.922 -3.182 3.492 1.00 62.41 H new ATOM 0 HG13 ILE A 42 4.236 -4.746 3.886 1.00 62.41 H new ATOM 0 HG21 ILE A 42 2.618 -2.038 1.866 1.00 60.33 H new ATOM 0 HG22 ILE A 42 1.631 -1.414 3.209 1.00 60.33 H new ATOM 0 HG23 ILE A 42 3.394 -1.165 3.209 1.00 60.33 H new ATOM 0 HD11 ILE A 42 5.097 -4.719 1.596 1.00 35.15 H new ATOM 0 HD12 ILE A 42 3.331 -4.941 1.596 1.00 35.15 H new ATOM 0 HD13 ILE A 42 4.028 -3.353 1.196 1.00 35.15 H new ATOM 663 N ASN A 43 5.024 -2.388 5.962 1.00 24.22 N ATOM 664 CA ASN A 43 6.066 -1.503 6.498 1.00 72.44 C ATOM 665 C ASN A 43 6.594 -0.510 5.447 1.00 4.35 C ATOM 666 O ASN A 43 6.677 -0.813 4.254 1.00 3.35 O ATOM 667 CB ASN A 43 7.221 -2.321 7.091 1.00 43.23 C ATOM 668 CG ASN A 43 8.198 -1.457 7.881 1.00 21.52 C ATOM 669 OD1 ASN A 43 7.828 -0.444 8.462 1.00 64.44 O ATOM 670 ND2 ASN A 43 9.456 -1.842 7.902 1.00 3.23 N ATOM 0 H ASN A 43 5.303 -3.365 5.870 1.00 24.22 H new ATOM 0 HA ASN A 43 5.603 -0.915 7.291 1.00 72.44 H new ATOM 0 HB2 ASN A 43 6.817 -3.096 7.742 1.00 43.23 H new ATOM 0 HB3 ASN A 43 7.755 -2.827 6.287 1.00 43.23 H new ATOM 0 HD21 ASN A 43 10.149 -1.293 8.410 1.00 3.23 H new ATOM 0 HD22 ASN A 43 9.738 -2.690 7.410 1.00 3.23 H new ATOM 677 N LYS A 44 6.956 0.674 5.933 1.00 42.31 N ATOM 678 CA LYS A 44 7.425 1.794 5.107 1.00 54.32 C ATOM 679 C LYS A 44 8.597 1.435 4.170 1.00 31.00 C ATOM 680 O LYS A 44 8.762 2.047 3.117 1.00 60.04 O ATOM 681 CB LYS A 44 7.837 2.938 6.041 1.00 74.31 C ATOM 682 CG LYS A 44 8.831 2.492 7.112 1.00 13.31 C ATOM 683 CD LYS A 44 8.971 3.505 8.243 1.00 11.32 C ATOM 684 CE LYS A 44 9.840 2.957 9.369 1.00 45.11 C ATOM 685 NZ LYS A 44 9.308 1.675 9.904 1.00 31.32 N ATOM 0 H LYS A 44 6.933 0.891 6.929 1.00 42.31 H new ATOM 0 HA LYS A 44 6.603 2.083 4.452 1.00 54.32 H new ATOM 0 HB2 LYS A 44 8.279 3.742 5.452 1.00 74.31 H new ATOM 0 HB3 LYS A 44 6.949 3.347 6.522 1.00 74.31 H new ATOM 0 HG2 LYS A 44 8.510 1.535 7.524 1.00 13.31 H new ATOM 0 HG3 LYS A 44 9.806 2.330 6.652 1.00 13.31 H new ATOM 0 HD2 LYS A 44 9.408 4.426 7.858 1.00 11.32 H new ATOM 0 HD3 LYS A 44 7.985 3.759 8.632 1.00 11.32 H new ATOM 0 HE2 LYS A 44 10.855 2.805 9.003 1.00 45.11 H new ATOM 0 HE3 LYS A 44 9.898 3.690 10.173 1.00 45.11 H new ATOM 0 HZ1 LYS A 44 9.844 1.404 10.753 1.00 31.32 H new ATOM 0 HZ2 LYS A 44 8.305 1.792 10.151 1.00 31.32 H new ATOM 0 HZ3 LYS A 44 9.403 0.932 9.183 1.00 31.32 H new ATOM 699 N ASP A 45 9.408 0.451 4.548 1.00 44.02 N ATOM 700 CA ASP A 45 10.610 0.103 3.774 1.00 4.41 C ATOM 701 C ASP A 45 10.278 -0.724 2.514 1.00 4.20 C ATOM 702 O ASP A 45 11.058 -0.758 1.561 1.00 42.34 O ATOM 703 CB ASP A 45 11.606 -0.659 4.665 1.00 74.01 C ATOM 704 CG ASP A 45 11.042 -1.955 5.234 1.00 63.41 C ATOM 705 OD1 ASP A 45 9.816 -2.175 5.157 1.00 11.53 O ATOM 706 OD2 ASP A 45 11.830 -2.760 5.778 1.00 4.53 O ATOM 0 H ASP A 45 9.262 -0.121 5.380 1.00 44.02 H new ATOM 0 HA ASP A 45 11.061 1.036 3.435 1.00 4.41 H new ATOM 0 HB2 ASP A 45 12.501 -0.885 4.085 1.00 74.01 H new ATOM 0 HB3 ASP A 45 11.913 -0.013 5.488 1.00 74.01 H new ATOM 711 N GLN A 46 9.121 -1.380 2.513 1.00 60.01 N ATOM 712 CA GLN A 46 8.726 -2.260 1.404 1.00 13.34 C ATOM 713 C GLN A 46 8.225 -1.484 0.173 1.00 52.53 C ATOM 714 O GLN A 46 8.294 -1.988 -0.950 1.00 5.43 O ATOM 715 CB GLN A 46 7.639 -3.236 1.877 1.00 74.41 C ATOM 716 CG GLN A 46 8.112 -4.252 2.917 1.00 52.24 C ATOM 717 CD GLN A 46 9.016 -5.331 2.336 1.00 30.41 C ATOM 718 OE1 GLN A 46 9.742 -5.110 1.373 1.00 5.51 O ATOM 719 NE2 GLN A 46 8.974 -6.513 2.916 1.00 22.43 N ATOM 0 H GLN A 46 8.436 -1.322 3.266 1.00 60.01 H new ATOM 0 HA GLN A 46 9.619 -2.805 1.097 1.00 13.34 H new ATOM 0 HB2 GLN A 46 6.811 -2.664 2.296 1.00 74.41 H new ATOM 0 HB3 GLN A 46 7.249 -3.774 1.013 1.00 74.41 H new ATOM 0 HG2 GLN A 46 8.646 -3.728 3.710 1.00 52.24 H new ATOM 0 HG3 GLN A 46 7.243 -4.724 3.376 1.00 52.24 H new ATOM 0 HE21 GLN A 46 8.360 -6.667 3.716 1.00 22.43 H new ATOM 0 HE22 GLN A 46 9.556 -7.274 2.565 1.00 22.43 H new ATOM 728 N VAL A 47 7.724 -0.269 0.372 1.00 63.34 N ATOM 729 CA VAL A 47 7.132 0.500 -0.732 1.00 42.02 C ATOM 730 C VAL A 47 8.198 1.089 -1.685 1.00 0.44 C ATOM 731 O VAL A 47 9.000 1.946 -1.306 1.00 25.03 O ATOM 732 CB VAL A 47 6.204 1.630 -0.207 1.00 31.42 C ATOM 733 CG1 VAL A 47 6.955 2.590 0.714 1.00 33.45 C ATOM 734 CG2 VAL A 47 5.564 2.380 -1.373 1.00 10.43 C ATOM 0 H VAL A 47 7.713 0.206 1.275 1.00 63.34 H new ATOM 0 HA VAL A 47 6.533 -0.208 -1.304 1.00 42.02 H new ATOM 0 HB VAL A 47 5.413 1.167 0.382 1.00 31.42 H new ATOM 0 HG11 VAL A 47 6.275 3.367 1.062 1.00 33.45 H new ATOM 0 HG12 VAL A 47 7.347 2.041 1.570 1.00 33.45 H new ATOM 0 HG13 VAL A 47 7.780 3.048 0.168 1.00 33.45 H new ATOM 0 HG21 VAL A 47 4.917 3.168 -0.988 1.00 10.43 H new ATOM 0 HG22 VAL A 47 6.344 2.822 -1.993 1.00 10.43 H new ATOM 0 HG23 VAL A 47 4.974 1.686 -1.972 1.00 10.43 H new ATOM 744 N ARG A 48 8.210 0.594 -2.923 1.00 24.34 N ATOM 745 CA ARG A 48 9.095 1.115 -3.973 1.00 41.21 C ATOM 746 C ARG A 48 8.484 2.362 -4.641 1.00 41.45 C ATOM 747 O ARG A 48 9.070 3.444 -4.617 1.00 3.34 O ATOM 748 CB ARG A 48 9.366 0.019 -5.019 1.00 52.20 C ATOM 749 CG ARG A 48 10.392 0.396 -6.085 1.00 31.54 C ATOM 750 CD ARG A 48 10.634 -0.755 -7.056 1.00 43.13 C ATOM 751 NE ARG A 48 11.629 -0.425 -8.075 1.00 23.41 N ATOM 752 CZ ARG A 48 11.900 -1.179 -9.109 1.00 14.30 C ATOM 753 NH1 ARG A 48 11.304 -2.316 -9.269 1.00 3.30 N ATOM 754 NH2 ARG A 48 12.788 -0.804 -9.968 1.00 54.53 N ATOM 0 H ARG A 48 7.612 -0.174 -3.228 1.00 24.34 H new ATOM 0 HA ARG A 48 10.039 1.411 -3.516 1.00 41.21 H new ATOM 0 HB2 ARG A 48 9.709 -0.879 -4.505 1.00 52.20 H new ATOM 0 HB3 ARG A 48 8.427 -0.235 -5.511 1.00 52.20 H new ATOM 0 HG2 ARG A 48 10.043 1.270 -6.635 1.00 31.54 H new ATOM 0 HG3 ARG A 48 11.331 0.674 -5.606 1.00 31.54 H new ATOM 0 HD2 ARG A 48 10.965 -1.632 -6.500 1.00 43.13 H new ATOM 0 HD3 ARG A 48 9.695 -1.021 -7.542 1.00 43.13 H new ATOM 0 HE ARG A 48 12.145 0.449 -7.973 1.00 23.41 H new ATOM 0 HH11 ARG A 48 10.616 -2.632 -8.586 1.00 3.30 H new ATOM 0 HH12 ARG A 48 11.522 -2.897 -10.079 1.00 3.30 H new ATOM 0 HH21 ARG A 48 13.279 0.081 -9.841 1.00 54.53 H new ATOM 0 HH22 ARG A 48 12.999 -1.393 -10.774 1.00 54.53 H new ATOM 768 N THR A 49 7.301 2.188 -5.246 1.00 11.22 N ATOM 769 CA THR A 49 6.574 3.291 -5.913 1.00 22.24 C ATOM 770 C THR A 49 5.064 3.215 -5.633 1.00 23.04 C ATOM 771 O THR A 49 4.520 2.138 -5.380 1.00 21.51 O ATOM 772 CB THR A 49 6.768 3.286 -7.457 1.00 54.31 C ATOM 773 OG1 THR A 49 6.303 2.048 -8.018 1.00 72.44 O ATOM 774 CG2 THR A 49 8.227 3.503 -7.848 1.00 11.31 C ATOM 0 H THR A 49 6.820 1.290 -5.290 1.00 11.22 H new ATOM 0 HA THR A 49 6.995 4.208 -5.500 1.00 22.24 H new ATOM 0 HB THR A 49 6.181 4.114 -7.856 1.00 54.31 H new ATOM 0 HG1 THR A 49 7.067 1.459 -8.189 1.00 72.44 H new ATOM 0 HG21 THR A 49 8.318 3.492 -8.934 1.00 11.31 H new ATOM 0 HG22 THR A 49 8.567 4.465 -7.465 1.00 11.31 H new ATOM 0 HG23 THR A 49 8.839 2.707 -7.425 1.00 11.31 H new ATOM 782 N VAL A 50 4.391 4.367 -5.678 1.00 15.23 N ATOM 783 CA VAL A 50 2.929 4.426 -5.508 1.00 2.23 C ATOM 784 C VAL A 50 2.265 5.201 -6.661 1.00 5.22 C ATOM 785 O VAL A 50 2.388 6.425 -6.751 1.00 11.05 O ATOM 786 CB VAL A 50 2.536 5.099 -4.163 1.00 42.41 C ATOM 787 CG1 VAL A 50 1.018 5.187 -4.018 1.00 72.14 C ATOM 788 CG2 VAL A 50 3.143 4.350 -2.978 1.00 21.22 C ATOM 0 H VAL A 50 4.831 5.274 -5.831 1.00 15.23 H new ATOM 0 HA VAL A 50 2.574 3.395 -5.509 1.00 2.23 H new ATOM 0 HB VAL A 50 2.938 6.112 -4.169 1.00 42.41 H new ATOM 0 HG11 VAL A 50 0.770 5.662 -3.069 1.00 72.14 H new ATOM 0 HG12 VAL A 50 0.608 5.778 -4.837 1.00 72.14 H new ATOM 0 HG13 VAL A 50 0.591 4.184 -4.045 1.00 72.14 H new ATOM 0 HG21 VAL A 50 2.853 4.842 -2.049 1.00 21.22 H new ATOM 0 HG22 VAL A 50 2.781 3.322 -2.973 1.00 21.22 H new ATOM 0 HG23 VAL A 50 4.230 4.351 -3.065 1.00 21.22 H new ATOM 798 N LYS A 51 1.563 4.489 -7.543 1.00 50.41 N ATOM 799 CA LYS A 51 0.879 5.126 -8.679 1.00 0.33 C ATOM 800 C LYS A 51 -0.623 4.812 -8.682 1.00 64.45 C ATOM 801 O LYS A 51 -1.045 3.721 -8.302 1.00 10.41 O ATOM 802 CB LYS A 51 1.507 4.685 -10.009 1.00 64.44 C ATOM 803 CG LYS A 51 2.967 5.107 -10.177 1.00 23.32 C ATOM 804 CD LYS A 51 3.469 4.848 -11.594 1.00 51.02 C ATOM 805 CE LYS A 51 3.443 3.367 -11.957 1.00 51.20 C ATOM 806 NZ LYS A 51 3.701 3.150 -13.406 1.00 25.50 N ATOM 0 H LYS A 51 1.451 3.476 -7.497 1.00 50.41 H new ATOM 0 HA LYS A 51 1.001 6.203 -8.567 1.00 0.33 H new ATOM 0 HB2 LYS A 51 1.442 3.600 -10.088 1.00 64.44 H new ATOM 0 HB3 LYS A 51 0.923 5.100 -10.830 1.00 64.44 H new ATOM 0 HG2 LYS A 51 3.069 6.167 -9.943 1.00 23.32 H new ATOM 0 HG3 LYS A 51 3.588 4.562 -9.466 1.00 23.32 H new ATOM 0 HD2 LYS A 51 2.854 5.404 -12.302 1.00 51.02 H new ATOM 0 HD3 LYS A 51 4.487 5.225 -11.691 1.00 51.02 H new ATOM 0 HE2 LYS A 51 4.192 2.836 -11.371 1.00 51.20 H new ATOM 0 HE3 LYS A 51 2.473 2.945 -11.693 1.00 51.20 H new ATOM 0 HZ1 LYS A 51 3.675 2.131 -13.614 1.00 25.50 H new ATOM 0 HZ2 LYS A 51 2.971 3.636 -13.965 1.00 25.50 H new ATOM 0 HZ3 LYS A 51 4.637 3.530 -13.653 1.00 25.50 H new ATOM 820 N ASP A 52 -1.424 5.775 -9.122 1.00 54.12 N ATOM 821 CA ASP A 52 -2.881 5.628 -9.138 1.00 21.12 C ATOM 822 C ASP A 52 -3.364 4.871 -10.388 1.00 14.13 C ATOM 823 O ASP A 52 -2.886 5.106 -11.498 1.00 62.45 O ATOM 824 CB ASP A 52 -3.532 7.011 -9.077 1.00 55.43 C ATOM 825 CG ASP A 52 -3.127 7.776 -7.830 1.00 1.15 C ATOM 826 OD1 ASP A 52 -3.587 7.411 -6.731 1.00 65.44 O ATOM 827 OD2 ASP A 52 -2.328 8.734 -7.941 1.00 12.34 O ATOM 0 H ASP A 52 -1.090 6.672 -9.475 1.00 54.12 H new ATOM 0 HA ASP A 52 -3.173 5.042 -8.267 1.00 21.12 H new ATOM 0 HB2 ASP A 52 -3.250 7.583 -9.961 1.00 55.43 H new ATOM 0 HB3 ASP A 52 -4.616 6.903 -9.100 1.00 55.43 H new