USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 378 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= -0.264 X(o=-0.26,f=-0.0074) USER MOD Single : A 55 GLN : amide:sc= -1.8! C(o=-1.8!,f=-6.2!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= -1.03 K(o=-1,f=-3.3!) USER MOD Single : A 77 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 80 GLN :FLIP amide:sc= -0.19 F(o=-0.89,f=-0.19) USER MOD Single : A 81 GLN : amide:sc= -0.657 K(o=-0.66,f=-1.9) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 LYS NZ :NH3+ -159:sc= -0.0702 (180deg=-0.359) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 93 SER OG : rot 140:sc= -0.0805 USER MOD Single : A 94 LYS NZ :NH3+ 144:sc= 0.00688 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 19 N ASN A 48 2.276 6.455 -2.897 1.00 31.14 N ATOM 20 CA ASN A 48 3.224 7.523 -3.192 1.00 61.00 C ATOM 21 C ASN A 48 2.901 8.183 -4.529 1.00 13.00 C ATOM 22 O ASN A 48 3.630 8.044 -5.511 1.00 5.23 O ATOM 23 CB ASN A 48 4.652 6.974 -3.214 1.00 20.12 C ATOM 24 CG ASN A 48 5.685 8.036 -2.891 1.00 51.55 C ATOM 25 OD1 ASN A 48 5.938 8.338 -1.725 1.00 43.21 O ATOM 26 ND2 ASN A 48 6.287 8.610 -3.927 1.00 73.22 N ATOM 0 HA ASN A 48 3.142 8.274 -2.407 1.00 61.00 H new ATOM 0 HB2 ASN A 48 4.736 6.159 -2.495 1.00 20.12 H new ATOM 0 HB3 ASN A 48 4.862 6.554 -4.198 1.00 20.12 H new ATOM 0 HD21 ASN A 48 6.990 9.332 -3.772 1.00 73.22 H new ATOM 0 HD22 ASN A 48 6.046 8.328 -4.877 1.00 73.22 H new ATOM 33 N PRO A 49 1.780 8.920 -4.570 1.00 24.45 N ATOM 34 CA PRO A 49 1.335 9.617 -5.780 1.00 0.15 C ATOM 35 C PRO A 49 2.238 10.793 -6.136 1.00 71.14 C ATOM 36 O PRO A 49 3.313 10.960 -5.559 1.00 55.23 O ATOM 37 CB PRO A 49 -0.065 10.112 -5.409 1.00 34.43 C ATOM 38 CG PRO A 49 -0.047 10.223 -3.923 1.00 44.32 C ATOM 39 CD PRO A 49 0.863 9.129 -3.437 1.00 73.21 C ATOM 0 HA PRO A 49 1.355 8.968 -6.655 1.00 0.15 H new ATOM 0 HB2 PRO A 49 -0.281 11.073 -5.875 1.00 34.43 H new ATOM 0 HB3 PRO A 49 -0.833 9.415 -5.745 1.00 34.43 H new ATOM 0 HG2 PRO A 49 0.317 11.201 -3.609 1.00 44.32 H new ATOM 0 HG3 PRO A 49 -1.050 10.108 -3.511 1.00 44.32 H new ATOM 0 HD2 PRO A 49 1.399 9.423 -2.535 1.00 73.21 H new ATOM 0 HD3 PRO A 49 0.308 8.222 -3.196 1.00 73.21 H new ATOM 47 N ASP A 50 1.795 11.605 -7.090 1.00 71.30 N ATOM 48 CA ASP A 50 2.563 12.767 -7.523 1.00 32.52 C ATOM 49 C ASP A 50 1.793 14.056 -7.257 1.00 11.40 C ATOM 50 O ASP A 50 0.577 14.054 -7.066 1.00 13.22 O ATOM 51 CB ASP A 50 2.900 12.656 -9.011 1.00 13.44 C ATOM 52 CG ASP A 50 4.345 12.264 -9.250 1.00 15.15 C ATOM 53 OD1 ASP A 50 4.834 11.349 -8.555 1.00 32.33 O ATOM 54 OD2 ASP A 50 4.986 12.872 -10.132 1.00 33.31 O ATOM 0 H ASP A 50 0.908 11.480 -7.578 1.00 71.30 H new ATOM 0 HA ASP A 50 3.490 12.794 -6.950 1.00 32.52 H new ATOM 0 HB2 ASP A 50 2.245 11.918 -9.475 1.00 13.44 H new ATOM 0 HB3 ASP A 50 2.700 13.611 -9.498 1.00 13.44 H new ATOM 59 N PRO A 51 2.517 15.186 -7.243 1.00 74.31 N ATOM 60 CA PRO A 51 1.922 16.504 -7.001 1.00 24.30 C ATOM 61 C PRO A 51 1.044 16.965 -8.159 1.00 11.02 C ATOM 62 O PRO A 51 0.379 17.997 -8.071 1.00 74.34 O ATOM 63 CB PRO A 51 3.140 17.420 -6.855 1.00 53.22 C ATOM 64 CG PRO A 51 4.222 16.737 -7.618 1.00 54.34 C ATOM 65 CD PRO A 51 3.971 15.263 -7.463 1.00 74.21 C ATOM 0 HA PRO A 51 1.266 16.502 -6.131 1.00 24.30 H new ATOM 0 HB2 PRO A 51 2.939 18.413 -7.257 1.00 53.22 H new ATOM 0 HB3 PRO A 51 3.415 17.549 -5.808 1.00 53.22 H new ATOM 0 HG2 PRO A 51 4.202 17.028 -8.668 1.00 54.34 H new ATOM 0 HG3 PRO A 51 5.204 17.009 -7.230 1.00 54.34 H new ATOM 0 HD2 PRO A 51 4.273 14.708 -8.351 1.00 74.21 H new ATOM 0 HD3 PRO A 51 4.527 14.847 -6.623 1.00 74.21 H new ATOM 73 N GLN A 52 1.047 16.194 -9.241 1.00 53.14 N ATOM 74 CA GLN A 52 0.249 16.525 -10.416 1.00 44.25 C ATOM 75 C GLN A 52 -1.121 15.858 -10.350 1.00 43.52 C ATOM 76 O GLN A 52 -2.110 16.403 -10.839 1.00 11.24 O ATOM 77 CB GLN A 52 0.978 16.095 -11.691 1.00 12.11 C ATOM 78 CG GLN A 52 1.177 14.592 -11.800 1.00 21.00 C ATOM 79 CD GLN A 52 2.495 14.224 -12.452 1.00 24.23 C ATOM 80 OE1 GLN A 52 2.525 13.551 -13.483 1.00 0.32 O ATOM 81 NE2 GLN A 52 3.596 14.664 -11.852 1.00 74.24 N ATOM 0 H GLN A 52 1.592 15.337 -9.329 1.00 53.14 H new ATOM 0 HA GLN A 52 0.106 17.605 -10.434 1.00 44.25 H new ATOM 0 HB2 GLN A 52 0.414 16.442 -12.557 1.00 12.11 H new ATOM 0 HB3 GLN A 52 1.951 16.586 -11.727 1.00 12.11 H new ATOM 0 HG2 GLN A 52 1.133 14.150 -10.805 1.00 21.00 H new ATOM 0 HG3 GLN A 52 0.358 14.162 -12.376 1.00 21.00 H new ATOM 0 HE21 GLN A 52 3.525 15.219 -10.999 1.00 74.24 H new ATOM 0 HE22 GLN A 52 4.512 14.447 -12.244 1.00 74.24 H new ATOM 90 N GLU A 53 -1.170 14.677 -9.743 1.00 63.22 N ATOM 91 CA GLU A 53 -2.419 13.936 -9.615 1.00 31.12 C ATOM 92 C GLU A 53 -3.136 14.299 -8.318 1.00 30.15 C ATOM 93 O GLU A 53 -4.357 14.451 -8.292 1.00 14.33 O ATOM 94 CB GLU A 53 -2.152 12.430 -9.658 1.00 43.04 C ATOM 95 CG GLU A 53 -3.324 11.619 -10.183 1.00 72.43 C ATOM 96 CD GLU A 53 -3.786 12.079 -11.552 1.00 61.13 C ATOM 97 OE1 GLU A 53 -2.943 12.149 -12.471 1.00 0.43 O ATOM 98 OE2 GLU A 53 -4.991 12.368 -11.705 1.00 13.52 O ATOM 0 H GLU A 53 -0.360 14.213 -9.332 1.00 63.22 H new ATOM 0 HA GLU A 53 -3.060 14.208 -10.454 1.00 31.12 H new ATOM 0 HB2 GLU A 53 -1.281 12.242 -10.285 1.00 43.04 H new ATOM 0 HB3 GLU A 53 -1.903 12.085 -8.655 1.00 43.04 H new ATOM 0 HG2 GLU A 53 -3.040 10.568 -10.234 1.00 72.43 H new ATOM 0 HG3 GLU A 53 -4.154 11.691 -9.480 1.00 72.43 H new ATOM 105 N VAL A 54 -2.367 14.435 -7.242 1.00 13.43 N ATOM 106 CA VAL A 54 -2.928 14.781 -5.941 1.00 25.24 C ATOM 107 C VAL A 54 -3.463 16.208 -5.934 1.00 45.41 C ATOM 108 O VAL A 54 -4.588 16.457 -5.504 1.00 14.10 O ATOM 109 CB VAL A 54 -1.880 14.632 -4.821 1.00 73.31 C ATOM 110 CG1 VAL A 54 -2.516 14.869 -3.460 1.00 31.12 C ATOM 111 CG2 VAL A 54 -1.228 13.259 -4.882 1.00 63.10 C ATOM 0 H VAL A 54 -1.355 14.311 -7.246 1.00 13.43 H new ATOM 0 HA VAL A 54 -3.749 14.088 -5.756 1.00 25.24 H new ATOM 0 HB VAL A 54 -1.105 15.384 -4.969 1.00 73.31 H new ATOM 0 HG11 VAL A 54 -1.761 14.760 -2.682 1.00 31.12 H new ATOM 0 HG12 VAL A 54 -2.932 15.876 -3.423 1.00 31.12 H new ATOM 0 HG13 VAL A 54 -3.312 14.142 -3.299 1.00 31.12 H new ATOM 0 HG21 VAL A 54 -0.491 13.171 -4.084 1.00 63.10 H new ATOM 0 HG22 VAL A 54 -1.989 12.489 -4.759 1.00 63.10 H new ATOM 0 HG23 VAL A 54 -0.736 13.132 -5.846 1.00 63.10 H new ATOM 121 N GLN A 55 -2.648 17.142 -6.414 1.00 44.14 N ATOM 122 CA GLN A 55 -3.040 18.546 -6.464 1.00 23.45 C ATOM 123 C GLN A 55 -4.395 18.709 -7.143 1.00 33.30 C ATOM 124 O GLN A 55 -5.309 19.320 -6.588 1.00 61.33 O ATOM 125 CB GLN A 55 -1.983 19.367 -7.204 1.00 64.42 C ATOM 126 CG GLN A 55 -2.422 20.789 -7.512 1.00 35.20 C ATOM 127 CD GLN A 55 -1.256 21.705 -7.826 1.00 14.45 C ATOM 128 OE1 GLN A 55 -1.191 22.835 -7.339 1.00 74.23 O ATOM 129 NE2 GLN A 55 -0.327 21.223 -8.642 1.00 23.02 N ATOM 0 H GLN A 55 -1.713 16.952 -6.774 1.00 44.14 H new ATOM 0 HA GLN A 55 -3.121 18.911 -5.440 1.00 23.45 H new ATOM 0 HB2 GLN A 55 -1.074 19.398 -6.604 1.00 64.42 H new ATOM 0 HB3 GLN A 55 -1.732 18.863 -8.137 1.00 64.42 H new ATOM 0 HG2 GLN A 55 -3.108 20.778 -8.359 1.00 35.20 H new ATOM 0 HG3 GLN A 55 -2.973 21.188 -6.660 1.00 35.20 H new ATOM 0 HE21 GLN A 55 -0.421 20.281 -9.022 1.00 23.02 H new ATOM 0 HE22 GLN A 55 0.481 21.794 -8.889 1.00 23.02 H new ATOM 138 N ARG A 56 -4.518 18.159 -8.347 1.00 33.14 N ATOM 139 CA ARG A 56 -5.762 18.245 -9.102 1.00 51.04 C ATOM 140 C ARG A 56 -6.839 17.361 -8.480 1.00 22.11 C ATOM 141 O ARG A 56 -8.011 17.444 -8.845 1.00 32.34 O ATOM 142 CB ARG A 56 -5.529 17.835 -10.558 1.00 21.04 C ATOM 143 CG ARG A 56 -4.454 18.652 -11.256 1.00 55.30 C ATOM 144 CD ARG A 56 -4.972 20.024 -11.659 1.00 51.13 C ATOM 145 NE ARG A 56 -5.959 19.943 -12.733 1.00 31.13 N ATOM 146 CZ ARG A 56 -6.823 20.912 -13.011 1.00 52.54 C ATOM 147 NH1 ARG A 56 -6.822 22.031 -12.300 1.00 4.21 N ATOM 148 NH2 ARG A 56 -7.691 20.764 -14.004 1.00 51.22 N ATOM 0 H ARG A 56 -3.772 17.649 -8.820 1.00 33.14 H new ATOM 0 HA ARG A 56 -6.104 19.279 -9.073 1.00 51.04 H new ATOM 0 HB2 ARG A 56 -5.251 16.782 -10.590 1.00 21.04 H new ATOM 0 HB3 ARG A 56 -6.464 17.935 -11.109 1.00 21.04 H new ATOM 0 HG2 ARG A 56 -3.595 18.766 -10.595 1.00 55.30 H new ATOM 0 HG3 ARG A 56 -4.107 18.118 -12.141 1.00 55.30 H new ATOM 0 HD2 ARG A 56 -5.418 20.512 -10.792 1.00 51.13 H new ATOM 0 HD3 ARG A 56 -4.137 20.647 -11.980 1.00 51.13 H new ATOM 0 HE ARG A 56 -5.986 19.096 -13.300 1.00 31.13 H new ATOM 0 HH11 ARG A 56 -6.156 22.150 -11.537 1.00 4.21 H new ATOM 0 HH12 ARG A 56 -7.487 22.773 -12.516 1.00 4.21 H new ATOM 0 HH21 ARG A 56 -7.695 19.905 -14.554 1.00 51.22 H new ATOM 0 HH22 ARG A 56 -8.354 21.509 -14.217 1.00 51.22 H new ATOM 162 N ALA A 57 -6.432 16.515 -7.539 1.00 43.12 N ATOM 163 CA ALA A 57 -7.361 15.617 -6.865 1.00 52.02 C ATOM 164 C ALA A 57 -8.002 16.295 -5.659 1.00 33.20 C ATOM 165 O ALA A 57 -9.200 16.145 -5.414 1.00 31.15 O ATOM 166 CB ALA A 57 -6.648 14.342 -6.440 1.00 13.04 C ATOM 0 H ALA A 57 -5.465 16.433 -7.226 1.00 43.12 H new ATOM 0 HA ALA A 57 -8.154 15.359 -7.568 1.00 52.02 H new ATOM 0 HB1 ALA A 57 -7.354 13.680 -5.938 1.00 13.04 H new ATOM 0 HB2 ALA A 57 -6.244 13.841 -7.319 1.00 13.04 H new ATOM 0 HB3 ALA A 57 -5.835 14.590 -5.758 1.00 13.04 H new ATOM 172 N LEU A 58 -7.198 17.040 -4.908 1.00 74.24 N ATOM 173 CA LEU A 58 -7.687 17.741 -3.726 1.00 75.32 C ATOM 174 C LEU A 58 -8.850 18.663 -4.082 1.00 25.34 C ATOM 175 O LEU A 58 -9.751 18.881 -3.273 1.00 1.41 O ATOM 176 CB LEU A 58 -6.558 18.549 -3.085 1.00 32.24 C ATOM 177 CG LEU A 58 -6.402 18.399 -1.571 1.00 1.21 C ATOM 178 CD1 LEU A 58 -5.363 17.338 -1.244 1.00 33.51 C ATOM 179 CD2 LEU A 58 -6.023 19.731 -0.940 1.00 30.14 C ATOM 0 H LEU A 58 -6.205 17.174 -5.097 1.00 74.24 H new ATOM 0 HA LEU A 58 -8.043 16.997 -3.013 1.00 75.32 H new ATOM 0 HB2 LEU A 58 -5.619 18.261 -3.557 1.00 32.24 H new ATOM 0 HB3 LEU A 58 -6.719 19.603 -3.311 1.00 32.24 H new ATOM 0 HG LEU A 58 -7.359 18.082 -1.156 1.00 1.21 H new ATOM 0 HD11 LEU A 58 -5.266 17.245 -0.162 1.00 33.51 H new ATOM 0 HD12 LEU A 58 -5.675 16.382 -1.664 1.00 33.51 H new ATOM 0 HD13 LEU A 58 -4.402 17.626 -1.671 1.00 33.51 H new ATOM 0 HD21 LEU A 58 -5.916 19.606 0.138 1.00 30.14 H new ATOM 0 HD22 LEU A 58 -5.079 20.077 -1.361 1.00 30.14 H new ATOM 0 HD23 LEU A 58 -6.802 20.465 -1.144 1.00 30.14 H new ATOM 191 N ALA A 59 -8.822 19.199 -5.297 1.00 73.23 N ATOM 192 CA ALA A 59 -9.875 20.093 -5.761 1.00 54.44 C ATOM 193 C ALA A 59 -11.122 19.312 -6.162 1.00 53.31 C ATOM 194 O ALA A 59 -12.210 19.878 -6.278 1.00 63.43 O ATOM 195 CB ALA A 59 -9.378 20.933 -6.929 1.00 32.20 C ATOM 0 H ALA A 59 -8.082 19.030 -5.978 1.00 73.23 H new ATOM 0 HA ALA A 59 -10.143 20.756 -4.938 1.00 54.44 H new ATOM 0 HB1 ALA A 59 -10.175 21.596 -7.265 1.00 32.20 H new ATOM 0 HB2 ALA A 59 -8.521 21.527 -6.611 1.00 32.20 H new ATOM 0 HB3 ALA A 59 -9.081 20.278 -7.748 1.00 32.20 H new ATOM 201 N ARG A 60 -10.957 18.011 -6.373 1.00 31.51 N ATOM 202 CA ARG A 60 -12.069 17.153 -6.763 1.00 34.53 C ATOM 203 C ARG A 60 -12.939 16.808 -5.557 1.00 24.21 C ATOM 204 O ARG A 60 -14.023 16.243 -5.702 1.00 61.44 O ATOM 205 CB ARG A 60 -11.548 15.869 -7.413 1.00 12.54 C ATOM 206 CG ARG A 60 -10.731 16.113 -8.671 1.00 23.33 C ATOM 207 CD ARG A 60 -11.504 15.723 -9.921 1.00 44.32 C ATOM 208 NE ARG A 60 -11.117 16.529 -11.076 1.00 73.04 N ATOM 209 CZ ARG A 60 -11.835 16.606 -12.192 1.00 24.32 C ATOM 210 NH1 ARG A 60 -12.970 15.929 -12.302 1.00 4.42 N ATOM 211 NH2 ARG A 60 -11.417 17.361 -13.200 1.00 20.40 N ATOM 0 H ARG A 60 -10.064 17.528 -6.280 1.00 31.51 H new ATOM 0 HA ARG A 60 -12.678 17.697 -7.485 1.00 34.53 H new ATOM 0 HB2 ARG A 60 -10.936 15.329 -6.691 1.00 12.54 H new ATOM 0 HB3 ARG A 60 -12.394 15.226 -7.658 1.00 12.54 H new ATOM 0 HG2 ARG A 60 -10.453 17.165 -8.727 1.00 23.33 H new ATOM 0 HG3 ARG A 60 -9.805 15.541 -8.621 1.00 23.33 H new ATOM 0 HD2 ARG A 60 -11.332 14.669 -10.140 1.00 44.32 H new ATOM 0 HD3 ARG A 60 -12.572 15.840 -9.738 1.00 44.32 H new ATOM 0 HE ARG A 60 -10.249 17.062 -11.023 1.00 73.04 H new ATOM 0 HH11 ARG A 60 -13.294 15.347 -11.529 1.00 4.42 H new ATOM 0 HH12 ARG A 60 -13.519 15.990 -13.159 1.00 4.42 H new ATOM 0 HH21 ARG A 60 -10.544 17.883 -13.119 1.00 20.40 H new ATOM 0 HH22 ARG A 60 -11.968 17.420 -14.056 1.00 20.40 H new ATOM 225 N ILE A 61 -12.455 17.151 -4.368 1.00 10.30 N ATOM 226 CA ILE A 61 -13.188 16.879 -3.138 1.00 20.41 C ATOM 227 C ILE A 61 -14.586 17.486 -3.185 1.00 71.40 C ATOM 228 O ILE A 61 -15.494 17.036 -2.485 1.00 72.50 O ATOM 229 CB ILE A 61 -12.444 17.427 -1.906 1.00 22.31 C ATOM 230 CG1 ILE A 61 -11.066 16.773 -1.782 1.00 72.52 C ATOM 231 CG2 ILE A 61 -13.263 17.193 -0.645 1.00 65.51 C ATOM 232 CD1 ILE A 61 -10.159 17.458 -0.784 1.00 73.22 C ATOM 0 H ILE A 61 -11.559 17.618 -4.231 1.00 10.30 H new ATOM 0 HA ILE A 61 -13.268 15.795 -3.052 1.00 20.41 H new ATOM 0 HB ILE A 61 -12.305 18.501 -2.032 1.00 22.31 H new ATOM 0 HG12 ILE A 61 -11.193 15.731 -1.490 1.00 72.52 H new ATOM 0 HG13 ILE A 61 -10.583 16.774 -2.759 1.00 72.52 H new ATOM 0 HG21 ILE A 61 -12.724 17.586 0.217 1.00 65.51 H new ATOM 0 HG22 ILE A 61 -14.223 17.701 -0.735 1.00 65.51 H new ATOM 0 HG23 ILE A 61 -13.430 16.124 -0.513 1.00 65.51 H new ATOM 0 HD11 ILE A 61 -9.200 16.941 -0.749 1.00 73.22 H new ATOM 0 HD12 ILE A 61 -10.002 18.493 -1.086 1.00 73.22 H new ATOM 0 HD13 ILE A 61 -10.620 17.434 0.203 1.00 73.22 H new ATOM 244 N LEU A 62 -14.753 18.509 -4.016 1.00 30.34 N ATOM 245 CA LEU A 62 -16.042 19.177 -4.157 1.00 1.44 C ATOM 246 C LEU A 62 -16.950 18.413 -5.115 1.00 0.14 C ATOM 247 O LEU A 62 -18.175 18.484 -5.015 1.00 53.23 O ATOM 248 CB LEU A 62 -15.844 20.609 -4.657 1.00 3.43 C ATOM 249 CG LEU A 62 -15.545 21.659 -3.586 1.00 1.13 C ATOM 250 CD1 LEU A 62 -15.320 23.022 -4.222 1.00 71.11 C ATOM 251 CD2 LEU A 62 -16.677 21.723 -2.571 1.00 22.44 C ATOM 0 H LEU A 62 -14.012 18.894 -4.602 1.00 30.34 H new ATOM 0 HA LEU A 62 -16.519 19.203 -3.177 1.00 1.44 H new ATOM 0 HB2 LEU A 62 -15.026 20.611 -5.378 1.00 3.43 H new ATOM 0 HB3 LEU A 62 -16.743 20.913 -5.194 1.00 3.43 H new ATOM 0 HG LEU A 62 -14.632 21.369 -3.065 1.00 1.13 H new ATOM 0 HD11 LEU A 62 -15.109 23.756 -3.444 1.00 71.11 H new ATOM 0 HD12 LEU A 62 -14.476 22.968 -4.909 1.00 71.11 H new ATOM 0 HD13 LEU A 62 -16.214 23.320 -4.769 1.00 71.11 H new ATOM 0 HD21 LEU A 62 -16.447 22.475 -1.817 1.00 22.44 H new ATOM 0 HD22 LEU A 62 -17.605 21.989 -3.077 1.00 22.44 H new ATOM 0 HD23 LEU A 62 -16.791 20.751 -2.091 1.00 22.44 H new ATOM 263 N CYS A 63 -16.341 17.681 -6.041 1.00 71.50 N ATOM 264 CA CYS A 63 -17.094 16.901 -7.016 1.00 65.14 C ATOM 265 C CYS A 63 -17.340 15.484 -6.507 1.00 23.32 C ATOM 266 O CYS A 63 -18.483 15.041 -6.401 1.00 10.25 O ATOM 267 CB CYS A 63 -16.344 16.852 -8.349 1.00 42.22 C ATOM 268 SG CYS A 63 -16.184 18.470 -9.172 1.00 31.31 S ATOM 0 H CYS A 63 -15.328 17.611 -6.137 1.00 71.50 H new ATOM 0 HA CYS A 63 -18.058 17.387 -7.166 1.00 65.14 H new ATOM 0 HB2 CYS A 63 -15.348 16.443 -8.179 1.00 42.22 H new ATOM 0 HB3 CYS A 63 -16.860 16.165 -9.019 1.00 42.22 H new ATOM 273 N ALA A 64 -16.258 14.778 -6.193 1.00 34.32 N ATOM 274 CA ALA A 64 -16.356 13.412 -5.692 1.00 55.22 C ATOM 275 C ALA A 64 -17.374 13.314 -4.561 1.00 10.13 C ATOM 276 O ALA A 64 -18.424 12.687 -4.708 1.00 63.45 O ATOM 277 CB ALA A 64 -14.994 12.923 -5.223 1.00 72.25 C ATOM 0 H ALA A 64 -15.304 15.129 -6.277 1.00 34.32 H new ATOM 0 HA ALA A 64 -16.697 12.775 -6.508 1.00 55.22 H new ATOM 0 HB1 ALA A 64 -15.082 11.902 -4.852 1.00 72.25 H new ATOM 0 HB2 ALA A 64 -14.292 12.947 -6.057 1.00 72.25 H new ATOM 0 HB3 ALA A 64 -14.631 13.570 -4.424 1.00 72.25 H new ATOM 283 N LEU A 65 -17.057 13.937 -3.431 1.00 32.21 N ATOM 284 CA LEU A 65 -17.944 13.919 -2.273 1.00 11.12 C ATOM 285 C LEU A 65 -18.128 12.498 -1.749 1.00 40.33 C ATOM 286 O LEU A 65 -19.109 11.829 -2.071 1.00 50.30 O ATOM 287 CB LEU A 65 -19.303 14.520 -2.637 1.00 3.40 C ATOM 288 CG LEU A 65 -19.547 15.957 -2.174 1.00 1.03 C ATOM 289 CD1 LEU A 65 -18.425 16.868 -2.647 1.00 11.42 C ATOM 290 CD2 LEU A 65 -20.892 16.459 -2.677 1.00 74.55 C ATOM 0 H LEU A 65 -16.193 14.461 -3.292 1.00 32.21 H new ATOM 0 HA LEU A 65 -17.486 14.520 -1.487 1.00 11.12 H new ATOM 0 HB2 LEU A 65 -19.415 14.485 -3.721 1.00 3.40 H new ATOM 0 HB3 LEU A 65 -20.083 13.886 -2.215 1.00 3.40 H new ATOM 0 HG LEU A 65 -19.562 15.969 -1.084 1.00 1.03 H new ATOM 0 HD11 LEU A 65 -18.616 17.886 -2.308 1.00 11.42 H new ATOM 0 HD12 LEU A 65 -17.477 16.521 -2.237 1.00 11.42 H new ATOM 0 HD13 LEU A 65 -18.377 16.851 -3.736 1.00 11.42 H new ATOM 0 HD21 LEU A 65 -21.048 17.483 -2.338 1.00 74.55 H new ATOM 0 HD22 LEU A 65 -20.906 16.432 -3.767 1.00 74.55 H new ATOM 0 HD23 LEU A 65 -21.687 15.823 -2.288 1.00 74.55 H new ATOM 302 N GLY A 66 -17.177 12.044 -0.938 1.00 52.12 N ATOM 303 CA GLY A 66 -17.254 10.706 -0.381 1.00 51.22 C ATOM 304 C GLY A 66 -16.225 9.769 -0.980 1.00 64.24 C ATOM 305 O GLY A 66 -16.130 8.607 -0.585 1.00 51.25 O ATOM 0 H GLY A 66 -16.355 12.579 -0.657 1.00 52.12 H new ATOM 0 HA2 GLY A 66 -17.110 10.756 0.698 1.00 51.22 H new ATOM 0 HA3 GLY A 66 -18.252 10.302 -0.551 1.00 51.22 H new ATOM 309 N GLU A 67 -15.453 10.274 -1.938 1.00 24.24 N ATOM 310 CA GLU A 67 -14.427 9.471 -2.594 1.00 10.43 C ATOM 311 C GLU A 67 -13.051 10.110 -2.432 1.00 45.14 C ATOM 312 O GLU A 67 -12.088 9.448 -2.043 1.00 62.43 O ATOM 313 CB GLU A 67 -14.752 9.303 -4.079 1.00 54.34 C ATOM 314 CG GLU A 67 -15.907 8.353 -4.346 1.00 35.22 C ATOM 315 CD GLU A 67 -15.515 6.897 -4.183 1.00 3.32 C ATOM 316 OE1 GLU A 67 -15.254 6.477 -3.036 1.00 42.33 O ATOM 317 OE2 GLU A 67 -15.469 6.178 -5.203 1.00 4.10 O ATOM 0 H GLU A 67 -15.519 11.234 -2.277 1.00 24.24 H new ATOM 0 HA GLU A 67 -14.411 8.490 -2.120 1.00 10.43 H new ATOM 0 HB2 GLU A 67 -14.990 10.279 -4.503 1.00 54.34 H new ATOM 0 HB3 GLU A 67 -13.865 8.938 -4.597 1.00 54.34 H new ATOM 0 HG2 GLU A 67 -16.726 8.583 -3.665 1.00 35.22 H new ATOM 0 HG3 GLU A 67 -16.279 8.514 -5.358 1.00 35.22 H new ATOM 324 N LEU A 68 -12.965 11.401 -2.735 1.00 21.15 N ATOM 325 CA LEU A 68 -11.707 12.131 -2.624 1.00 24.31 C ATOM 326 C LEU A 68 -11.248 12.209 -1.171 1.00 55.22 C ATOM 327 O LEU A 68 -10.063 12.387 -0.893 1.00 4.24 O ATOM 328 CB LEU A 68 -11.859 13.540 -3.199 1.00 73.23 C ATOM 329 CG LEU A 68 -10.649 14.092 -3.952 1.00 44.14 C ATOM 330 CD1 LEU A 68 -9.476 14.291 -3.005 1.00 1.41 C ATOM 331 CD2 LEU A 68 -10.262 13.164 -5.095 1.00 20.25 C ATOM 0 H LEU A 68 -13.752 11.964 -3.059 1.00 21.15 H new ATOM 0 HA LEU A 68 -10.952 11.592 -3.196 1.00 24.31 H new ATOM 0 HB2 LEU A 68 -12.715 13.545 -3.874 1.00 73.23 H new ATOM 0 HB3 LEU A 68 -12.094 14.221 -2.381 1.00 73.23 H new ATOM 0 HG LEU A 68 -10.919 15.061 -4.373 1.00 44.14 H new ATOM 0 HD11 LEU A 68 -8.624 14.685 -3.559 1.00 1.41 H new ATOM 0 HD12 LEU A 68 -9.756 14.995 -2.222 1.00 1.41 H new ATOM 0 HD13 LEU A 68 -9.206 13.336 -2.554 1.00 1.41 H new ATOM 0 HD21 LEU A 68 -9.399 13.573 -5.620 1.00 20.25 H new ATOM 0 HD22 LEU A 68 -10.012 12.181 -4.697 1.00 20.25 H new ATOM 0 HD23 LEU A 68 -11.098 13.073 -5.788 1.00 20.25 H new ATOM 343 N ASP A 69 -12.196 12.073 -0.250 1.00 5.24 N ATOM 344 CA ASP A 69 -11.889 12.125 1.175 1.00 10.32 C ATOM 345 C ASP A 69 -10.860 11.063 1.549 1.00 71.11 C ATOM 346 O ASP A 69 -10.172 11.178 2.564 1.00 55.53 O ATOM 347 CB ASP A 69 -13.162 11.932 2.000 1.00 55.20 C ATOM 348 CG ASP A 69 -13.583 10.478 2.084 1.00 24.04 C ATOM 349 OD1 ASP A 69 -13.592 9.801 1.035 1.00 65.30 O ATOM 350 OD2 ASP A 69 -13.902 10.017 3.200 1.00 23.10 O ATOM 0 H ASP A 69 -13.182 11.926 -0.464 1.00 5.24 H new ATOM 0 HA ASP A 69 -11.468 13.106 1.395 1.00 10.32 H new ATOM 0 HB2 ASP A 69 -13.002 12.319 3.006 1.00 55.20 H new ATOM 0 HB3 ASP A 69 -13.970 12.516 1.559 1.00 55.20 H new ATOM 355 N LYS A 70 -10.760 10.027 0.723 1.00 72.11 N ATOM 356 CA LYS A 70 -9.816 8.943 0.965 1.00 23.12 C ATOM 357 C LYS A 70 -8.388 9.389 0.669 1.00 5.32 C ATOM 358 O LYS A 70 -7.427 8.699 1.012 1.00 63.33 O ATOM 359 CB LYS A 70 -10.170 7.728 0.105 1.00 53.14 C ATOM 360 CG LYS A 70 -10.201 6.422 0.879 1.00 23.13 C ATOM 361 CD LYS A 70 -11.472 6.290 1.701 1.00 0.51 C ATOM 362 CE LYS A 70 -12.618 5.735 0.870 1.00 70.42 C ATOM 363 NZ LYS A 70 -13.425 4.741 1.631 1.00 3.13 N ATOM 0 H LYS A 70 -11.322 9.915 -0.121 1.00 72.11 H new ATOM 0 HA LYS A 70 -9.882 8.667 2.017 1.00 23.12 H new ATOM 0 HB2 LYS A 70 -11.145 7.891 -0.355 1.00 53.14 H new ATOM 0 HB3 LYS A 70 -9.445 7.643 -0.705 1.00 53.14 H new ATOM 0 HG2 LYS A 70 -10.127 5.585 0.185 1.00 23.13 H new ATOM 0 HG3 LYS A 70 -9.334 6.368 1.537 1.00 23.13 H new ATOM 0 HD2 LYS A 70 -11.289 5.636 2.553 1.00 0.51 H new ATOM 0 HD3 LYS A 70 -11.750 7.265 2.102 1.00 0.51 H new ATOM 0 HE2 LYS A 70 -13.261 6.553 0.546 1.00 70.42 H new ATOM 0 HE3 LYS A 70 -12.220 5.267 -0.030 1.00 70.42 H new ATOM 0 HZ1 LYS A 70 -14.196 4.386 1.030 1.00 3.13 H new ATOM 0 HZ2 LYS A 70 -12.817 3.948 1.918 1.00 3.13 H new ATOM 0 HZ3 LYS A 70 -13.826 5.194 2.477 1.00 3.13 H new ATOM 377 N LEU A 71 -8.255 10.548 0.033 1.00 64.21 N ATOM 378 CA LEU A 71 -6.943 11.088 -0.308 1.00 22.52 C ATOM 379 C LEU A 71 -6.578 12.251 0.609 1.00 61.12 C ATOM 380 O LEU A 71 -5.565 12.210 1.308 1.00 54.31 O ATOM 381 CB LEU A 71 -6.922 11.547 -1.767 1.00 23.23 C ATOM 382 CG LEU A 71 -5.668 12.299 -2.215 1.00 53.05 C ATOM 383 CD1 LEU A 71 -5.378 12.025 -3.683 1.00 22.42 C ATOM 384 CD2 LEU A 71 -5.827 13.793 -1.972 1.00 22.34 C ATOM 0 H LEU A 71 -9.039 11.132 -0.257 1.00 64.21 H new ATOM 0 HA LEU A 71 -6.205 10.297 -0.172 1.00 22.52 H new ATOM 0 HB2 LEU A 71 -7.044 10.671 -2.404 1.00 23.23 H new ATOM 0 HB3 LEU A 71 -7.787 12.188 -1.938 1.00 23.23 H new ATOM 0 HG LEU A 71 -4.823 11.942 -1.625 1.00 53.05 H new ATOM 0 HD11 LEU A 71 -4.482 12.568 -3.984 1.00 22.42 H new ATOM 0 HD12 LEU A 71 -5.221 10.956 -3.830 1.00 22.42 H new ATOM 0 HD13 LEU A 71 -6.223 12.354 -4.288 1.00 22.42 H new ATOM 0 HD21 LEU A 71 -4.925 14.312 -2.297 1.00 22.34 H new ATOM 0 HD22 LEU A 71 -6.683 14.164 -2.536 1.00 22.34 H new ATOM 0 HD23 LEU A 71 -5.987 13.974 -0.909 1.00 22.34 H new ATOM 396 N VAL A 72 -7.411 13.287 0.602 1.00 20.31 N ATOM 397 CA VAL A 72 -7.178 14.460 1.435 1.00 12.42 C ATOM 398 C VAL A 72 -6.913 14.063 2.883 1.00 65.22 C ATOM 399 O VAL A 72 -6.187 14.749 3.604 1.00 73.52 O ATOM 400 CB VAL A 72 -8.377 15.426 1.391 1.00 10.54 C ATOM 401 CG1 VAL A 72 -9.604 14.783 2.019 1.00 54.41 C ATOM 402 CG2 VAL A 72 -8.033 16.733 2.090 1.00 15.23 C ATOM 0 H VAL A 72 -8.253 13.337 0.029 1.00 20.31 H new ATOM 0 HA VAL A 72 -6.299 14.964 1.033 1.00 12.42 H new ATOM 0 HB VAL A 72 -8.606 15.647 0.348 1.00 10.54 H new ATOM 0 HG11 VAL A 72 -10.441 15.480 1.979 1.00 54.41 H new ATOM 0 HG12 VAL A 72 -9.860 13.876 1.471 1.00 54.41 H new ATOM 0 HG13 VAL A 72 -9.391 14.531 3.058 1.00 54.41 H new ATOM 0 HG21 VAL A 72 -8.891 17.404 2.050 1.00 15.23 H new ATOM 0 HG22 VAL A 72 -7.777 16.533 3.131 1.00 15.23 H new ATOM 0 HG23 VAL A 72 -7.184 17.200 1.591 1.00 15.23 H new ATOM 412 N LYS A 73 -7.504 12.950 3.303 1.00 71.21 N ATOM 413 CA LYS A 73 -7.331 12.458 4.665 1.00 60.25 C ATOM 414 C LYS A 73 -6.109 11.550 4.764 1.00 73.13 C ATOM 415 O LYS A 73 -5.425 11.524 5.787 1.00 61.12 O ATOM 416 CB LYS A 73 -8.581 11.700 5.118 1.00 61.13 C ATOM 417 CG LYS A 73 -9.801 12.588 5.292 1.00 23.12 C ATOM 418 CD LYS A 73 -10.654 12.139 6.467 1.00 70.24 C ATOM 419 CE LYS A 73 -10.115 12.675 7.784 1.00 32.42 C ATOM 420 NZ LYS A 73 -10.859 12.126 8.952 1.00 71.13 N ATOM 0 H LYS A 73 -8.108 12.371 2.719 1.00 71.21 H new ATOM 0 HA LYS A 73 -7.178 13.317 5.318 1.00 60.25 H new ATOM 0 HB2 LYS A 73 -8.809 10.923 4.388 1.00 61.13 H new ATOM 0 HB3 LYS A 73 -8.369 11.199 6.062 1.00 61.13 H new ATOM 0 HG2 LYS A 73 -9.483 13.619 5.445 1.00 23.12 H new ATOM 0 HG3 LYS A 73 -10.398 12.571 4.380 1.00 23.12 H new ATOM 0 HD2 LYS A 73 -11.679 12.482 6.326 1.00 70.24 H new ATOM 0 HD3 LYS A 73 -10.684 11.050 6.501 1.00 70.24 H new ATOM 0 HE2 LYS A 73 -9.059 12.421 7.874 1.00 32.42 H new ATOM 0 HE3 LYS A 73 -10.183 13.763 7.789 1.00 32.42 H new ATOM 0 HZ1 LYS A 73 -10.462 12.515 9.831 1.00 71.13 H new ATOM 0 HZ2 LYS A 73 -11.862 12.389 8.879 1.00 71.13 H new ATOM 0 HZ3 LYS A 73 -10.773 11.090 8.962 1.00 71.13 H new ATOM 434 N ASP A 74 -5.841 10.808 3.695 1.00 42.21 N ATOM 435 CA ASP A 74 -4.700 9.901 3.661 1.00 64.11 C ATOM 436 C ASP A 74 -3.460 10.607 3.122 1.00 44.23 C ATOM 437 O ASP A 74 -2.479 9.962 2.751 1.00 11.41 O ATOM 438 CB ASP A 74 -5.019 8.677 2.801 1.00 53.23 C ATOM 439 CG ASP A 74 -6.163 7.857 3.364 1.00 72.25 C ATOM 440 OD1 ASP A 74 -7.244 8.433 3.603 1.00 14.34 O ATOM 441 OD2 ASP A 74 -5.977 6.638 3.565 1.00 41.21 O ATOM 0 H ASP A 74 -6.398 10.817 2.841 1.00 42.21 H new ATOM 0 HA ASP A 74 -4.496 9.575 4.681 1.00 64.11 H new ATOM 0 HB2 ASP A 74 -5.271 9.001 1.791 1.00 53.23 H new ATOM 0 HB3 ASP A 74 -4.131 8.050 2.722 1.00 53.23 H new ATOM 446 N GLN A 75 -3.512 11.935 3.080 1.00 20.44 N ATOM 447 CA GLN A 75 -2.393 12.728 2.585 1.00 73.44 C ATOM 448 C GLN A 75 -2.089 13.888 3.526 1.00 12.21 C ATOM 449 O GLN A 75 -0.982 14.000 4.051 1.00 1.51 O ATOM 450 CB GLN A 75 -2.699 13.259 1.183 1.00 21.01 C ATOM 451 CG GLN A 75 -1.467 13.396 0.302 1.00 35.43 C ATOM 452 CD GLN A 75 -1.455 12.401 -0.841 1.00 63.43 C ATOM 453 OE1 GLN A 75 -2.229 12.519 -1.791 1.00 74.11 O ATOM 454 NE2 GLN A 75 -0.572 11.412 -0.756 1.00 51.15 N ATOM 0 H GLN A 75 -4.317 12.484 3.383 1.00 20.44 H new ATOM 0 HA GLN A 75 -1.515 12.083 2.539 1.00 73.44 H new ATOM 0 HB2 GLN A 75 -3.410 12.591 0.698 1.00 21.01 H new ATOM 0 HB3 GLN A 75 -3.184 14.232 1.270 1.00 21.01 H new ATOM 0 HG2 GLN A 75 -1.424 14.408 -0.101 1.00 35.43 H new ATOM 0 HG3 GLN A 75 -0.573 13.257 0.910 1.00 35.43 H new ATOM 0 HE21 GLN A 75 0.051 11.352 0.050 1.00 51.15 H new ATOM 0 HE22 GLN A 75 -0.517 10.712 -1.496 1.00 51.15 H new ATOM 463 N ALA A 76 -3.080 14.750 3.735 1.00 64.52 N ATOM 464 CA ALA A 76 -2.918 15.901 4.614 1.00 33.33 C ATOM 465 C ALA A 76 -2.563 15.463 6.031 1.00 10.43 C ATOM 466 O ALA A 76 -1.989 16.231 6.802 1.00 3.11 O ATOM 467 CB ALA A 76 -4.187 16.741 4.622 1.00 45.14 C ATOM 0 H ALA A 76 -4.003 14.672 3.307 1.00 64.52 H new ATOM 0 HA ALA A 76 -2.096 16.507 4.232 1.00 33.33 H new ATOM 0 HB1 ALA A 76 -4.052 17.597 5.283 1.00 45.14 H new ATOM 0 HB2 ALA A 76 -4.398 17.092 3.612 1.00 45.14 H new ATOM 0 HB3 ALA A 76 -5.021 16.136 4.978 1.00 45.14 H new ATOM 473 N ASN A 77 -2.909 14.225 6.368 1.00 53.11 N ATOM 474 CA ASN A 77 -2.628 13.686 7.694 1.00 42.35 C ATOM 475 C ASN A 77 -1.697 12.481 7.604 1.00 22.13 C ATOM 476 O ASN A 77 -1.453 11.797 8.598 1.00 75.11 O ATOM 477 CB ASN A 77 -3.930 13.289 8.392 1.00 25.24 C ATOM 478 CG ASN A 77 -4.935 14.424 8.431 1.00 22.41 C ATOM 479 OD1 ASN A 77 -5.843 14.492 7.603 1.00 32.50 O ATOM 480 ND2 ASN A 77 -4.776 15.322 9.396 1.00 23.11 N ATOM 0 H ASN A 77 -3.385 13.576 5.741 1.00 53.11 H new ATOM 0 HA ASN A 77 -2.133 14.462 8.278 1.00 42.35 H new ATOM 0 HB2 ASN A 77 -4.370 12.436 7.876 1.00 25.24 H new ATOM 0 HB3 ASN A 77 -3.710 12.967 9.410 1.00 25.24 H new ATOM 0 HD21 ASN A 77 -5.421 16.108 9.472 1.00 23.11 H new ATOM 0 HD22 ASN A 77 -4.009 15.226 10.061 1.00 23.11 H new ATOM 487 N ALA A 78 -1.179 12.228 6.407 1.00 62.41 N ATOM 488 CA ALA A 78 -0.273 11.107 6.188 1.00 4.01 C ATOM 489 C ALA A 78 1.118 11.594 5.796 1.00 41.21 C ATOM 490 O ALA A 78 2.104 10.874 5.946 1.00 21.12 O ATOM 491 CB ALA A 78 -0.830 10.179 5.119 1.00 22.21 C ATOM 0 H ALA A 78 -1.371 12.784 5.574 1.00 62.41 H new ATOM 0 HA ALA A 78 -0.186 10.554 7.123 1.00 4.01 H new ATOM 0 HB1 ALA A 78 -0.143 9.347 4.966 1.00 22.21 H new ATOM 0 HB2 ALA A 78 -1.799 9.796 5.439 1.00 22.21 H new ATOM 0 HB3 ALA A 78 -0.948 10.729 4.185 1.00 22.21 H new ATOM 497 N GLY A 79 1.190 12.822 5.291 1.00 12.34 N ATOM 498 CA GLY A 79 2.465 13.384 4.885 1.00 75.05 C ATOM 499 C GLY A 79 2.422 13.966 3.486 1.00 54.24 C ATOM 500 O GLY A 79 2.729 13.280 2.512 1.00 74.53 O ATOM 0 H GLY A 79 0.388 13.438 5.156 1.00 12.34 H new ATOM 0 HA2 GLY A 79 2.757 14.162 5.590 1.00 75.05 H new ATOM 0 HA3 GLY A 79 3.231 12.610 4.930 1.00 75.05 H new ATOM 504 N GLN A 80 2.038 15.235 3.386 1.00 62.11 N ATOM 505 CA GLN A 80 1.954 15.908 2.095 1.00 31.21 C ATOM 506 C GLN A 80 3.344 16.224 1.554 1.00 24.22 C ATOM 507 O GLN A 80 3.797 17.367 1.611 1.00 30.20 O ATOM 508 CB GLN A 80 1.137 17.195 2.220 1.00 44.33 C ATOM 509 CG GLN A 80 1.613 18.112 3.335 1.00 31.34 C ATOM 510 CD GLN A 80 0.493 18.522 4.271 1.00 32.21 C ATOM 511 OE1 GLN A 80 -0.047 17.557 5.008 1.00 21.44 O flip ATOM 512 NE2 GLN A 80 0.116 19.693 4.331 1.00 43.55 N flip ATOM 0 H GLN A 80 1.780 15.817 4.183 1.00 62.11 H new ATOM 0 HA GLN A 80 1.457 15.237 1.395 1.00 31.21 H new ATOM 0 HB2 GLN A 80 1.178 17.735 1.274 1.00 44.33 H new ATOM 0 HB3 GLN A 80 0.092 16.937 2.394 1.00 44.33 H new ATOM 0 HG2 GLN A 80 2.393 17.609 3.906 1.00 31.34 H new ATOM 0 HG3 GLN A 80 2.063 19.004 2.899 1.00 31.34 H new ATOM 0 HE21 GLN A 80 0.559 20.402 3.747 1.00 43.55 H new ATOM 0 HE22 GLN A 80 -0.639 19.954 4.965 1.00 43.55 H new ATOM 521 N GLN A 81 4.016 15.204 1.031 1.00 63.54 N ATOM 522 CA GLN A 81 5.356 15.373 0.481 1.00 51.54 C ATOM 523 C GLN A 81 5.301 15.603 -1.026 1.00 53.01 C ATOM 524 O GLN A 81 6.291 16.000 -1.639 1.00 40.20 O ATOM 525 CB GLN A 81 6.217 14.147 0.790 1.00 14.55 C ATOM 526 CG GLN A 81 6.930 14.228 2.131 1.00 73.34 C ATOM 527 CD GLN A 81 7.785 15.472 2.263 1.00 43.11 C ATOM 528 OE1 GLN A 81 8.150 16.098 1.267 1.00 72.42 O ATOM 529 NE2 GLN A 81 8.111 15.839 3.497 1.00 70.40 N ATOM 0 H GLN A 81 3.655 14.252 0.976 1.00 63.54 H new ATOM 0 HA GLN A 81 5.804 16.250 0.948 1.00 51.54 H new ATOM 0 HB2 GLN A 81 5.587 13.258 0.776 1.00 14.55 H new ATOM 0 HB3 GLN A 81 6.958 14.025 0.000 1.00 14.55 H new ATOM 0 HG2 GLN A 81 6.191 14.213 2.932 1.00 73.34 H new ATOM 0 HG3 GLN A 81 7.557 13.346 2.259 1.00 73.34 H new ATOM 0 HE21 GLN A 81 7.787 15.291 4.294 1.00 70.40 H new ATOM 0 HE22 GLN A 81 8.685 16.668 3.647 1.00 70.40 H new ATOM 538 N GLU A 82 4.137 15.350 -1.616 1.00 73.22 N ATOM 539 CA GLU A 82 3.954 15.528 -3.052 1.00 1.11 C ATOM 540 C GLU A 82 3.689 16.993 -3.389 1.00 23.31 C ATOM 541 O GLU A 82 4.578 17.704 -3.859 1.00 73.52 O ATOM 542 CB GLU A 82 2.797 14.661 -3.553 1.00 23.11 C ATOM 543 CG GLU A 82 3.104 13.173 -3.543 1.00 74.31 C ATOM 544 CD GLU A 82 2.852 12.534 -2.191 1.00 1.21 C ATOM 545 OE1 GLU A 82 1.764 12.758 -1.621 1.00 53.45 O ATOM 546 OE2 GLU A 82 3.745 11.810 -1.702 1.00 75.35 O ATOM 0 H GLU A 82 3.307 15.021 -1.122 1.00 73.22 H new ATOM 0 HA GLU A 82 4.873 15.218 -3.550 1.00 1.11 H new ATOM 0 HB2 GLU A 82 1.920 14.847 -2.933 1.00 23.11 H new ATOM 0 HB3 GLU A 82 2.540 14.964 -4.568 1.00 23.11 H new ATOM 0 HG2 GLU A 82 2.493 12.675 -4.296 1.00 74.31 H new ATOM 0 HG3 GLU A 82 4.146 13.019 -3.825 1.00 74.31 H new ATOM 553 N PHE A 83 2.461 17.437 -3.145 1.00 73.15 N ATOM 554 CA PHE A 83 2.077 18.816 -3.424 1.00 62.01 C ATOM 555 C PHE A 83 2.156 19.668 -2.161 1.00 14.22 C ATOM 556 O PHE A 83 2.428 19.162 -1.072 1.00 71.11 O ATOM 557 CB PHE A 83 0.661 18.867 -4.000 1.00 53.24 C ATOM 558 CG PHE A 83 -0.415 18.746 -2.959 1.00 2.31 C ATOM 559 CD1 PHE A 83 -0.918 19.874 -2.330 1.00 74.30 C ATOM 560 CD2 PHE A 83 -0.923 17.506 -2.609 1.00 63.42 C ATOM 561 CE1 PHE A 83 -1.907 19.765 -1.371 1.00 35.02 C ATOM 562 CE2 PHE A 83 -1.912 17.391 -1.651 1.00 32.21 C ATOM 563 CZ PHE A 83 -2.406 18.522 -1.032 1.00 1.22 C ATOM 0 H PHE A 83 1.714 16.862 -2.755 1.00 73.15 H new ATOM 0 HA PHE A 83 2.774 19.220 -4.158 1.00 62.01 H new ATOM 0 HB2 PHE A 83 0.530 19.806 -4.539 1.00 53.24 H new ATOM 0 HB3 PHE A 83 0.544 18.063 -4.727 1.00 53.24 H new ATOM 0 HD1 PHE A 83 -0.533 20.848 -2.592 1.00 74.30 H new ATOM 0 HD2 PHE A 83 -0.541 16.618 -3.091 1.00 63.42 H new ATOM 0 HE1 PHE A 83 -2.290 20.651 -0.887 1.00 35.02 H new ATOM 0 HE2 PHE A 83 -2.298 16.418 -1.387 1.00 32.21 H new ATOM 0 HZ PHE A 83 -3.181 18.435 -0.285 1.00 1.22 H new ATOM 573 N LYS A 84 1.916 20.966 -2.314 1.00 53.02 N ATOM 574 CA LYS A 84 1.958 21.891 -1.188 1.00 32.34 C ATOM 575 C LYS A 84 0.906 22.985 -1.342 1.00 62.30 C ATOM 576 O LYS A 84 1.177 24.045 -1.907 1.00 71.04 O ATOM 577 CB LYS A 84 3.348 22.518 -1.068 1.00 44.53 C ATOM 578 CG LYS A 84 4.473 21.499 -1.010 1.00 10.22 C ATOM 579 CD LYS A 84 4.456 20.725 0.297 1.00 30.53 C ATOM 580 CE LYS A 84 5.230 21.452 1.386 1.00 20.42 C ATOM 581 NZ LYS A 84 6.697 21.225 1.269 1.00 22.03 N ATOM 0 H LYS A 84 1.690 21.401 -3.208 1.00 53.02 H new ATOM 0 HA LYS A 84 1.741 21.328 -0.280 1.00 32.34 H new ATOM 0 HB2 LYS A 84 3.513 23.181 -1.918 1.00 44.53 H new ATOM 0 HB3 LYS A 84 3.382 23.136 -0.171 1.00 44.53 H new ATOM 0 HG2 LYS A 84 4.381 20.806 -1.846 1.00 10.22 H new ATOM 0 HG3 LYS A 84 5.431 22.007 -1.121 1.00 10.22 H new ATOM 0 HD2 LYS A 84 3.425 20.576 0.619 1.00 30.53 H new ATOM 0 HD3 LYS A 84 4.887 19.736 0.141 1.00 30.53 H new ATOM 0 HE2 LYS A 84 5.022 22.520 1.328 1.00 20.42 H new ATOM 0 HE3 LYS A 84 4.887 21.113 2.363 1.00 20.42 H new ATOM 0 HZ1 LYS A 84 7.189 21.737 2.029 1.00 22.03 H new ATOM 0 HZ2 LYS A 84 6.898 20.208 1.350 1.00 22.03 H new ATOM 0 HZ3 LYS A 84 7.029 21.572 0.346 1.00 22.03 H new ATOM 595 N LEU A 85 -0.293 22.722 -0.835 1.00 72.42 N ATOM 596 CA LEU A 85 -1.386 23.685 -0.915 1.00 62.14 C ATOM 597 C LEU A 85 -2.295 23.580 0.305 1.00 71.23 C ATOM 598 O LEU A 85 -2.355 22.551 0.978 1.00 75.43 O ATOM 599 CB LEU A 85 -2.198 23.460 -2.192 1.00 30.51 C ATOM 600 CG LEU A 85 -1.637 24.094 -3.465 1.00 14.40 C ATOM 601 CD1 LEU A 85 -2.220 23.422 -4.698 1.00 74.12 C ATOM 602 CD2 LEU A 85 -1.922 25.589 -3.485 1.00 51.15 C ATOM 0 H LEU A 85 -0.533 21.850 -0.364 1.00 72.42 H new ATOM 0 HA LEU A 85 -0.955 24.686 -0.938 1.00 62.14 H new ATOM 0 HB2 LEU A 85 -2.290 22.386 -2.355 1.00 30.51 H new ATOM 0 HB3 LEU A 85 -3.205 23.846 -2.031 1.00 30.51 H new ATOM 0 HG LEU A 85 -0.557 23.949 -3.475 1.00 14.40 H new ATOM 0 HD11 LEU A 85 -1.809 23.887 -5.594 1.00 74.12 H new ATOM 0 HD12 LEU A 85 -1.965 22.362 -4.689 1.00 74.12 H new ATOM 0 HD13 LEU A 85 -3.304 23.535 -4.695 1.00 74.12 H new ATOM 0 HD21 LEU A 85 -1.516 26.025 -4.398 1.00 51.15 H new ATOM 0 HD22 LEU A 85 -2.999 25.755 -3.452 1.00 51.15 H new ATOM 0 HD23 LEU A 85 -1.456 26.060 -2.620 1.00 51.15 H new ATOM 614 N PRO A 86 -3.022 24.669 0.597 1.00 61.40 N ATOM 615 CA PRO A 86 -3.944 24.723 1.735 1.00 22.25 C ATOM 616 C PRO A 86 -5.170 23.839 1.531 1.00 4.14 C ATOM 617 O PRO A 86 -5.446 23.390 0.419 1.00 53.42 O ATOM 618 CB PRO A 86 -4.351 26.197 1.792 1.00 10.32 C ATOM 619 CG PRO A 86 -4.167 26.695 0.400 1.00 5.02 C ATOM 620 CD PRO A 86 -3.000 25.930 -0.162 1.00 11.42 C ATOM 0 HA PRO A 86 -3.481 24.359 2.652 1.00 22.25 H new ATOM 0 HB2 PRO A 86 -5.385 26.310 2.119 1.00 10.32 H new ATOM 0 HB3 PRO A 86 -3.731 26.752 2.496 1.00 10.32 H new ATOM 0 HG2 PRO A 86 -5.065 26.530 -0.195 1.00 5.02 H new ATOM 0 HG3 PRO A 86 -3.971 27.767 0.392 1.00 5.02 H new ATOM 0 HD2 PRO A 86 -3.111 25.757 -1.232 1.00 11.42 H new ATOM 0 HD3 PRO A 86 -2.062 26.467 -0.022 1.00 11.42 H new ATOM 628 N LYS A 87 -5.902 23.593 2.612 1.00 31.32 N ATOM 629 CA LYS A 87 -7.100 22.764 2.552 1.00 32.14 C ATOM 630 C LYS A 87 -8.336 23.614 2.276 1.00 74.42 C ATOM 631 O LYS A 87 -9.467 23.144 2.408 1.00 64.54 O ATOM 632 CB LYS A 87 -7.280 21.995 3.864 1.00 44.34 C ATOM 633 CG LYS A 87 -7.568 22.889 5.058 1.00 75.44 C ATOM 634 CD LYS A 87 -7.062 22.272 6.351 1.00 71.02 C ATOM 635 CE LYS A 87 -8.070 21.294 6.934 1.00 71.40 C ATOM 636 NZ LYS A 87 -9.294 21.985 7.426 1.00 4.31 N ATOM 0 H LYS A 87 -5.687 23.956 3.541 1.00 31.32 H new ATOM 0 HA LYS A 87 -6.979 22.053 1.735 1.00 32.14 H new ATOM 0 HB2 LYS A 87 -8.097 21.282 3.749 1.00 44.34 H new ATOM 0 HB3 LYS A 87 -6.378 21.416 4.063 1.00 44.34 H new ATOM 0 HG2 LYS A 87 -7.097 23.860 4.908 1.00 75.44 H new ATOM 0 HG3 LYS A 87 -8.641 23.064 5.133 1.00 75.44 H new ATOM 0 HD2 LYS A 87 -6.119 21.757 6.165 1.00 71.02 H new ATOM 0 HD3 LYS A 87 -6.857 23.060 7.076 1.00 71.02 H new ATOM 0 HE2 LYS A 87 -8.347 20.562 6.175 1.00 71.40 H new ATOM 0 HE3 LYS A 87 -7.609 20.744 7.754 1.00 71.40 H new ATOM 0 HZ1 LYS A 87 -9.783 21.377 8.114 1.00 4.31 H new ATOM 0 HZ2 LYS A 87 -9.027 22.880 7.883 1.00 4.31 H new ATOM 0 HZ3 LYS A 87 -9.928 22.181 6.625 1.00 4.31 H new ATOM 650 N ASP A 88 -8.114 24.865 1.891 1.00 40.41 N ATOM 651 CA ASP A 88 -9.210 25.780 1.593 1.00 32.00 C ATOM 652 C ASP A 88 -9.221 26.152 0.114 1.00 44.13 C ATOM 653 O ASP A 88 -10.259 26.518 -0.438 1.00 3.42 O ATOM 654 CB ASP A 88 -9.096 27.043 2.449 1.00 60.45 C ATOM 655 CG ASP A 88 -10.434 27.488 3.005 1.00 51.12 C ATOM 656 OD1 ASP A 88 -11.155 28.224 2.299 1.00 75.45 O ATOM 657 OD2 ASP A 88 -10.760 27.100 4.146 1.00 55.41 O ATOM 0 H ASP A 88 -7.185 25.270 1.778 1.00 40.41 H new ATOM 0 HA ASP A 88 -10.146 25.274 1.829 1.00 32.00 H new ATOM 0 HB2 ASP A 88 -8.407 26.859 3.273 1.00 60.45 H new ATOM 0 HB3 ASP A 88 -8.669 27.847 1.850 1.00 60.45 H new ATOM 662 N PHE A 89 -8.058 26.057 -0.523 1.00 72.24 N ATOM 663 CA PHE A 89 -7.933 26.385 -1.939 1.00 1.54 C ATOM 664 C PHE A 89 -8.876 25.532 -2.781 1.00 31.51 C ATOM 665 O PHE A 89 -9.231 25.898 -3.902 1.00 64.30 O ATOM 666 CB PHE A 89 -6.490 26.183 -2.405 1.00 62.01 C ATOM 667 CG PHE A 89 -6.322 26.281 -3.894 1.00 61.15 C ATOM 668 CD1 PHE A 89 -6.425 27.504 -4.538 1.00 32.14 C ATOM 669 CD2 PHE A 89 -6.060 25.150 -4.651 1.00 54.23 C ATOM 670 CE1 PHE A 89 -6.272 27.596 -5.908 1.00 41.50 C ATOM 671 CE2 PHE A 89 -5.906 25.237 -6.022 1.00 63.31 C ATOM 672 CZ PHE A 89 -6.011 26.462 -6.651 1.00 64.21 C ATOM 0 H PHE A 89 -7.189 25.756 -0.081 1.00 72.24 H new ATOM 0 HA PHE A 89 -8.206 27.432 -2.069 1.00 1.54 H new ATOM 0 HB2 PHE A 89 -5.854 26.928 -1.926 1.00 62.01 H new ATOM 0 HB3 PHE A 89 -6.142 25.205 -2.072 1.00 62.01 H new ATOM 0 HD1 PHE A 89 -6.627 28.395 -3.962 1.00 32.14 H new ATOM 0 HD2 PHE A 89 -5.975 24.190 -4.164 1.00 54.23 H new ATOM 0 HE1 PHE A 89 -6.357 28.555 -6.398 1.00 41.50 H new ATOM 0 HE2 PHE A 89 -5.704 24.348 -6.601 1.00 63.31 H new ATOM 0 HZ PHE A 89 -5.889 26.533 -7.722 1.00 64.21 H new ATOM 682 N THR A 90 -9.279 24.389 -2.233 1.00 14.42 N ATOM 683 CA THR A 90 -10.180 23.482 -2.933 1.00 25.44 C ATOM 684 C THR A 90 -11.636 23.798 -2.614 1.00 73.12 C ATOM 685 O THR A 90 -12.430 22.900 -2.335 1.00 51.35 O ATOM 686 CB THR A 90 -9.893 22.013 -2.566 1.00 40.24 C ATOM 687 OG1 THR A 90 -10.081 21.813 -1.161 1.00 42.10 O ATOM 688 CG2 THR A 90 -8.474 21.626 -2.954 1.00 22.13 C ATOM 0 H THR A 90 -8.995 24.070 -1.307 1.00 14.42 H new ATOM 0 HA THR A 90 -10.006 23.624 -4.000 1.00 25.44 H new ATOM 0 HB THR A 90 -10.589 21.381 -3.118 1.00 40.24 H new ATOM 0 HG1 THR A 90 -9.898 20.877 -0.937 1.00 42.10 H new ATOM 0 HG21 THR A 90 -8.294 20.585 -2.685 1.00 22.13 H new ATOM 0 HG22 THR A 90 -8.344 21.751 -4.029 1.00 22.13 H new ATOM 0 HG23 THR A 90 -7.766 22.264 -2.426 1.00 22.13 H new ATOM 696 N GLY A 91 -11.982 25.081 -2.658 1.00 40.20 N ATOM 697 CA GLY A 91 -13.344 25.493 -2.372 1.00 60.23 C ATOM 698 C GLY A 91 -14.065 26.007 -3.603 1.00 25.31 C ATOM 699 O GLY A 91 -15.226 26.407 -3.528 1.00 73.02 O ATOM 0 H GLY A 91 -11.343 25.843 -2.887 1.00 40.20 H new ATOM 0 HA2 GLY A 91 -13.896 24.650 -1.957 1.00 60.23 H new ATOM 0 HA3 GLY A 91 -13.332 26.272 -1.610 1.00 60.23 H new ATOM 703 N ARG A 92 -13.374 25.997 -4.738 1.00 42.43 N ATOM 704 CA ARG A 92 -13.954 26.469 -5.990 1.00 33.13 C ATOM 705 C ARG A 92 -14.122 25.319 -6.979 1.00 3.03 C ATOM 706 O ARG A 92 -13.147 24.677 -7.370 1.00 52.14 O ATOM 707 CB ARG A 92 -13.077 27.561 -6.604 1.00 64.34 C ATOM 708 CG ARG A 92 -13.865 28.734 -7.162 1.00 54.13 C ATOM 709 CD ARG A 92 -13.100 29.445 -8.267 1.00 44.11 C ATOM 710 NE ARG A 92 -12.061 30.324 -7.735 1.00 75.12 N ATOM 711 CZ ARG A 92 -11.129 30.899 -8.487 1.00 14.21 C ATOM 712 NH1 ARG A 92 -11.106 30.690 -9.796 1.00 32.41 N ATOM 713 NH2 ARG A 92 -10.218 31.686 -7.929 1.00 53.43 N ATOM 0 H ARG A 92 -12.412 25.667 -4.817 1.00 42.43 H new ATOM 0 HA ARG A 92 -14.938 26.884 -5.772 1.00 33.13 H new ATOM 0 HB2 ARG A 92 -12.384 27.927 -5.846 1.00 64.34 H new ATOM 0 HB3 ARG A 92 -12.476 27.126 -7.402 1.00 64.34 H new ATOM 0 HG2 ARG A 92 -14.821 28.380 -7.549 1.00 54.13 H new ATOM 0 HG3 ARG A 92 -14.087 29.439 -6.360 1.00 54.13 H new ATOM 0 HD2 ARG A 92 -12.646 28.706 -8.927 1.00 44.11 H new ATOM 0 HD3 ARG A 92 -13.795 30.029 -8.871 1.00 44.11 H new ATOM 0 HE ARG A 92 -12.051 30.506 -6.731 1.00 75.12 H new ATOM 0 HH11 ARG A 92 -11.805 30.086 -10.228 1.00 32.41 H new ATOM 0 HH12 ARG A 92 -10.389 31.133 -10.371 1.00 32.41 H new ATOM 0 HH21 ARG A 92 -10.233 31.850 -6.922 1.00 53.43 H new ATOM 0 HH22 ARG A 92 -9.503 32.127 -8.507 1.00 53.43 H new ATOM 727 N SER A 93 -15.364 25.065 -7.378 1.00 22.42 N ATOM 728 CA SER A 93 -15.660 23.989 -8.317 1.00 43.55 C ATOM 729 C SER A 93 -16.920 24.300 -9.119 1.00 41.22 C ATOM 730 O SER A 93 -17.475 25.395 -9.027 1.00 11.35 O ATOM 731 CB SER A 93 -15.830 22.664 -7.572 1.00 44.30 C ATOM 732 OG SER A 93 -17.127 22.557 -7.012 1.00 61.10 O ATOM 0 H SER A 93 -16.181 25.589 -7.066 1.00 22.42 H new ATOM 0 HA SER A 93 -14.822 23.903 -9.008 1.00 43.55 H new ATOM 0 HB2 SER A 93 -15.656 21.834 -8.256 1.00 44.30 H new ATOM 0 HB3 SER A 93 -15.082 22.588 -6.783 1.00 44.30 H new ATOM 0 HG SER A 93 -17.456 21.641 -7.122 1.00 61.10 H new ATOM 738 N LYS A 94 -17.367 23.328 -9.907 1.00 42.22 N ATOM 739 CA LYS A 94 -18.562 23.495 -10.726 1.00 20.33 C ATOM 740 C LYS A 94 -19.537 22.343 -10.505 1.00 72.31 C ATOM 741 O LYS A 94 -20.560 22.243 -11.184 1.00 64.30 O ATOM 742 CB LYS A 94 -18.184 23.580 -12.206 1.00 44.20 C ATOM 743 CG LYS A 94 -17.233 22.484 -12.655 1.00 70.11 C ATOM 744 CD LYS A 94 -17.838 21.642 -13.766 1.00 42.12 C ATOM 745 CE LYS A 94 -17.598 20.158 -13.535 1.00 5.11 C ATOM 746 NZ LYS A 94 -18.871 19.386 -13.520 1.00 23.10 N ATOM 0 H LYS A 94 -16.919 22.416 -9.996 1.00 42.22 H new ATOM 0 HA LYS A 94 -19.049 24.424 -10.428 1.00 20.33 H new ATOM 0 HB2 LYS A 94 -19.092 23.531 -12.808 1.00 44.20 H new ATOM 0 HB3 LYS A 94 -17.725 24.550 -12.400 1.00 44.20 H new ATOM 0 HG2 LYS A 94 -16.300 22.929 -13.001 1.00 70.11 H new ATOM 0 HG3 LYS A 94 -16.986 21.846 -11.807 1.00 70.11 H new ATOM 0 HD2 LYS A 94 -18.909 21.833 -13.826 1.00 42.12 H new ATOM 0 HD3 LYS A 94 -17.407 21.937 -14.723 1.00 42.12 H new ATOM 0 HE2 LYS A 94 -16.947 19.769 -14.318 1.00 5.11 H new ATOM 0 HE3 LYS A 94 -17.077 20.017 -12.588 1.00 5.11 H new ATOM 0 HZ1 LYS A 94 -18.718 18.456 -13.959 1.00 23.10 H new ATOM 0 HZ2 LYS A 94 -19.188 19.258 -12.538 1.00 23.10 H new ATOM 0 HZ3 LYS A 94 -19.598 19.905 -14.053 1.00 23.10 H new ATOM 760 N CYS A 95 -19.215 21.476 -9.551 1.00 34.40 N ATOM 761 CA CYS A 95 -20.063 20.331 -9.240 1.00 10.04 C ATOM 762 C CYS A 95 -20.950 20.624 -8.033 1.00 74.41 C ATOM 763 O CYS A 95 -21.146 21.780 -7.659 1.00 43.11 O ATOM 764 CB CYS A 95 -19.205 19.094 -8.968 1.00 33.34 C ATOM 765 SG CYS A 95 -17.874 18.830 -10.183 1.00 2.23 S ATOM 0 H CYS A 95 -18.373 21.544 -8.980 1.00 34.40 H new ATOM 0 HA CYS A 95 -20.703 20.139 -10.101 1.00 10.04 H new ATOM 0 HB2 CYS A 95 -18.764 19.182 -7.975 1.00 33.34 H new ATOM 0 HB3 CYS A 95 -19.849 18.215 -8.954 1.00 33.34 H new