USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 504 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 37 LYS NZ :NH3+ -179:sc= 1.33 (180deg=0.836) USER MOD Set 1.2: A 39 GLN : amide:sc= -0.441 K(o=0.89,f=-4.1) USER MOD Set 1.3: A 44 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 16 CYS SG : rot 180:sc= 0.95 USER MOD Set 2.3: A 19 CYS SG : rot 85:sc= -2.08! USER MOD Single : A 4 MET CE :methyl 172:sc= -3.05! (180deg=-3.4!) USER MOD Single : A 6 GLN : amide:sc= -0.876 K(o=-0.88,f=-0.21) USER MOD Single : A 8 THR OG1 : rot -104:sc= 0.869 USER MOD Single : A 10 GLN : amide:sc= -0.0464 K(o=-0.046,f=-1.1) USER MOD Single : A 14 MET CE :methyl -153:sc= -0.778 (180deg=-2.1!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 21 ASN : amide:sc= -0.448 X(o=-0.45,f=-0.0065) USER MOD Single : A 25 SER OG : rot 180:sc= 0.0116 USER MOD Single : A 26 SER OG : rot 56:sc= 1.21 USER MOD Single : A 28 LYS NZ :NH3+ -162:sc= 1.26 (180deg=0.689) USER MOD Single : A 31 ASN : amide:sc= -0.805 K(o=-0.8,f=-3.5!) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot -153:sc= 1.22 USER MOD Single : A 52 SER OG : rot -30:sc= 0.194 USER MOD Single : A 55 THR OG1 : rot -61:sc= 1.13 USER MOD Single : A 57 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0119) USER MOD Single : A 66 GLN : amide:sc= -2.08! C(o=-2.1!,f=-5.9!) USER MOD Single : A 68 TYR OH : rot 180:sc= -2.2! USER MOD ----------------------------------------------------------------- ATOM 28 N ALA A 3 17.122 -3.001 0.049 1.00 0.00 N ATOM 29 CA ALA A 3 16.597 -3.203 1.387 1.00 0.00 C ATOM 30 C ALA A 3 15.077 -3.260 1.349 1.00 0.00 C ATOM 31 O ALA A 3 14.415 -2.232 1.236 1.00 0.00 O ATOM 32 CB ALA A 3 17.063 -2.090 2.312 1.00 0.00 C ATOM 0 HA ALA A 3 16.973 -4.151 1.772 1.00 0.00 H new ATOM 0 HB1 ALA A 3 16.661 -2.255 3.312 1.00 0.00 H new ATOM 0 HB2 ALA A 3 18.152 -2.085 2.355 1.00 0.00 H new ATOM 0 HB3 ALA A 3 16.710 -1.131 1.933 1.00 0.00 H new ATOM 38 N MET A 4 14.528 -4.459 1.421 1.00 0.00 N ATOM 39 CA MET A 4 13.089 -4.631 1.314 1.00 0.00 C ATOM 40 C MET A 4 12.454 -4.896 2.679 1.00 0.00 C ATOM 41 O MET A 4 12.777 -5.870 3.361 1.00 0.00 O ATOM 42 CB MET A 4 12.761 -5.743 0.311 1.00 0.00 C ATOM 43 CG MET A 4 13.406 -7.083 0.627 1.00 0.00 C ATOM 44 SD MET A 4 13.408 -8.205 -0.786 1.00 0.00 S ATOM 45 CE MET A 4 11.680 -8.177 -1.251 1.00 0.00 C ATOM 0 H MET A 4 15.052 -5.324 1.552 1.00 0.00 H new ATOM 0 HA MET A 4 12.659 -3.701 0.942 1.00 0.00 H new ATOM 0 HB2 MET A 4 11.680 -5.874 0.273 1.00 0.00 H new ATOM 0 HB3 MET A 4 13.079 -5.425 -0.682 1.00 0.00 H new ATOM 0 HG2 MET A 4 14.432 -6.919 0.957 1.00 0.00 H new ATOM 0 HG3 MET A 4 12.875 -7.551 1.456 1.00 0.00 H new ATOM 0 HE1 MET A 4 11.548 -8.709 -2.193 1.00 0.00 H new ATOM 0 HE2 MET A 4 11.087 -8.661 -0.475 1.00 0.00 H new ATOM 0 HE3 MET A 4 11.351 -7.144 -1.368 1.00 0.00 H new ATOM 55 N GLU A 5 11.565 -3.993 3.070 1.00 0.00 N ATOM 56 CA GLU A 5 10.849 -4.082 4.333 1.00 0.00 C ATOM 57 C GLU A 5 9.441 -4.625 4.125 1.00 0.00 C ATOM 58 O GLU A 5 8.840 -4.431 3.065 1.00 0.00 O ATOM 59 CB GLU A 5 10.758 -2.698 4.981 1.00 0.00 C ATOM 60 CG GLU A 5 11.720 -2.479 6.135 1.00 0.00 C ATOM 61 CD GLU A 5 13.170 -2.707 5.766 1.00 0.00 C ATOM 62 OE1 GLU A 5 13.805 -1.779 5.225 1.00 0.00 O ATOM 63 OE2 GLU A 5 13.688 -3.809 6.037 1.00 0.00 O ATOM 0 H GLU A 5 11.320 -3.173 2.515 1.00 0.00 H new ATOM 0 HA GLU A 5 11.399 -4.763 4.983 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.946 -1.941 4.219 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.740 -2.545 5.339 1.00 0.00 H new ATOM 0 HG2 GLU A 5 11.604 -1.461 6.506 1.00 0.00 H new ATOM 0 HG3 GLU A 5 11.452 -3.148 6.953 1.00 0.00 H new ATOM 70 N GLN A 6 8.927 -5.311 5.134 1.00 0.00 N ATOM 71 CA GLN A 6 7.550 -5.781 5.129 1.00 0.00 C ATOM 72 C GLN A 6 6.705 -4.847 5.987 1.00 0.00 C ATOM 73 O GLN A 6 6.982 -4.678 7.177 1.00 0.00 O ATOM 74 CB GLN A 6 7.444 -7.215 5.670 1.00 0.00 C ATOM 75 CG GLN A 6 8.118 -8.285 4.815 1.00 0.00 C ATOM 76 CD GLN A 6 9.628 -8.342 4.982 1.00 0.00 C ATOM 77 OE1 GLN A 6 10.141 -9.020 5.872 1.00 0.00 O ATOM 78 NE2 GLN A 6 10.350 -7.660 4.113 1.00 0.00 N ATOM 0 H GLN A 6 9.449 -5.557 5.975 1.00 0.00 H new ATOM 0 HA GLN A 6 7.189 -5.784 4.101 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.881 -7.243 6.668 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.389 -7.469 5.776 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.697 -9.258 5.068 1.00 0.00 H new ATOM 0 HG3 GLN A 6 7.884 -8.100 3.767 1.00 0.00 H new ATOM 0 HE21 GLN A 6 9.890 -7.109 3.389 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.368 -7.684 4.166 1.00 0.00 H new ATOM 87 N LEU A 7 5.694 -4.231 5.391 1.00 0.00 N ATOM 88 CA LEU A 7 4.881 -3.251 6.103 1.00 0.00 C ATOM 89 C LEU A 7 3.397 -3.585 6.014 1.00 0.00 C ATOM 90 O LEU A 7 2.912 -4.046 4.978 1.00 0.00 O ATOM 91 CB LEU A 7 5.128 -1.850 5.537 1.00 0.00 C ATOM 92 CG LEU A 7 6.559 -1.328 5.679 1.00 0.00 C ATOM 93 CD1 LEU A 7 6.698 0.016 4.989 1.00 0.00 C ATOM 94 CD2 LEU A 7 6.950 -1.214 7.145 1.00 0.00 C ATOM 0 H LEU A 7 5.417 -4.390 4.422 1.00 0.00 H new ATOM 0 HA LEU A 7 5.174 -3.279 7.153 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.863 -1.852 4.480 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.454 -1.152 6.033 1.00 0.00 H new ATOM 0 HG LEU A 7 7.233 -2.039 5.201 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.721 0.377 5.097 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.462 -0.092 3.930 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.011 0.731 5.443 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.971 -0.841 7.221 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.273 -0.524 7.650 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.886 -2.195 7.616 1.00 0.00 H new ATOM 106 N THR A 8 2.684 -3.348 7.108 1.00 0.00 N ATOM 107 CA THR A 8 1.247 -3.557 7.163 1.00 0.00 C ATOM 108 C THR A 8 0.537 -2.223 7.400 1.00 0.00 C ATOM 109 O THR A 8 0.563 -1.687 8.508 1.00 0.00 O ATOM 110 CB THR A 8 0.879 -4.541 8.293 1.00 0.00 C ATOM 111 OG1 THR A 8 1.649 -5.746 8.165 1.00 0.00 O ATOM 112 CG2 THR A 8 -0.609 -4.871 8.270 1.00 0.00 C ATOM 0 H THR A 8 3.087 -3.006 7.980 1.00 0.00 H new ATOM 0 HA THR A 8 0.926 -3.981 6.211 1.00 0.00 H new ATOM 0 HB THR A 8 1.108 -4.065 9.246 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.082 -6.460 7.805 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.840 -5.566 9.077 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.187 -3.956 8.403 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.866 -5.327 7.314 1.00 0.00 H new ATOM 120 N LEU A 9 -0.071 -1.680 6.357 1.00 0.00 N ATOM 121 CA LEU A 9 -0.723 -0.378 6.446 1.00 0.00 C ATOM 122 C LEU A 9 -2.191 -0.522 6.831 1.00 0.00 C ATOM 123 O LEU A 9 -2.901 -1.374 6.294 1.00 0.00 O ATOM 124 CB LEU A 9 -0.614 0.381 5.116 1.00 0.00 C ATOM 125 CG LEU A 9 0.771 0.951 4.780 1.00 0.00 C ATOM 126 CD1 LEU A 9 1.751 -0.151 4.406 1.00 0.00 C ATOM 127 CD2 LEU A 9 0.658 1.968 3.655 1.00 0.00 C ATOM 0 H LEU A 9 -0.128 -2.119 5.438 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.211 0.189 7.223 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.914 -0.290 4.311 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.330 1.203 5.129 1.00 0.00 H new ATOM 0 HG LEU A 9 1.157 1.447 5.671 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.721 0.288 4.174 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.856 -0.843 5.241 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.379 -0.689 3.534 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.646 2.366 3.424 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.245 1.486 2.769 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.002 2.782 3.965 1.00 0.00 H new ATOM 139 N GLN A 10 -2.632 0.311 7.765 1.00 0.00 N ATOM 140 CA GLN A 10 -4.030 0.334 8.176 1.00 0.00 C ATOM 141 C GLN A 10 -4.808 1.299 7.292 1.00 0.00 C ATOM 142 O GLN A 10 -4.583 2.507 7.332 1.00 0.00 O ATOM 143 CB GLN A 10 -4.165 0.754 9.642 1.00 0.00 C ATOM 144 CG GLN A 10 -3.254 -0.011 10.592 1.00 0.00 C ATOM 145 CD GLN A 10 -3.606 -1.480 10.693 1.00 0.00 C ATOM 146 OE1 GLN A 10 -4.771 -1.862 10.581 1.00 0.00 O ATOM 147 NE2 GLN A 10 -2.602 -2.315 10.897 1.00 0.00 N ATOM 0 H GLN A 10 -2.039 0.982 8.254 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.436 -0.672 8.069 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.948 1.819 9.726 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.200 0.614 9.956 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.222 0.088 10.255 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.311 0.440 11.583 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.651 -1.957 10.984 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.778 -3.317 10.967 1.00 0.00 H new ATOM 156 N VAL A 11 -5.719 0.761 6.502 1.00 0.00 N ATOM 157 CA VAL A 11 -6.441 1.544 5.516 1.00 0.00 C ATOM 158 C VAL A 11 -7.910 1.678 5.895 1.00 0.00 C ATOM 159 O VAL A 11 -8.692 0.737 5.745 1.00 0.00 O ATOM 160 CB VAL A 11 -6.350 0.897 4.122 1.00 0.00 C ATOM 161 CG1 VAL A 11 -6.882 1.838 3.053 1.00 0.00 C ATOM 162 CG2 VAL A 11 -4.922 0.466 3.823 1.00 0.00 C ATOM 0 H VAL A 11 -5.978 -0.225 6.525 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.979 2.531 5.490 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.975 0.004 4.115 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.807 1.359 2.077 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.925 2.074 3.263 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.295 2.757 3.052 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.879 0.011 2.833 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.266 1.336 3.851 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.597 -0.258 4.570 1.00 0.00 H new ATOM 172 N GLU A 12 -8.285 2.842 6.390 1.00 0.00 N ATOM 173 CA GLU A 12 -9.670 3.105 6.731 1.00 0.00 C ATOM 174 C GLU A 12 -10.322 3.963 5.653 1.00 0.00 C ATOM 175 O GLU A 12 -9.778 4.994 5.253 1.00 0.00 O ATOM 176 CB GLU A 12 -9.765 3.781 8.099 1.00 0.00 C ATOM 177 CG GLU A 12 -9.301 2.887 9.238 1.00 0.00 C ATOM 178 CD GLU A 12 -9.378 3.568 10.585 1.00 0.00 C ATOM 179 OE1 GLU A 12 -10.503 3.883 11.034 1.00 0.00 O ATOM 180 OE2 GLU A 12 -8.317 3.774 11.209 1.00 0.00 O ATOM 0 H GLU A 12 -7.650 3.621 6.565 1.00 0.00 H new ATOM 0 HA GLU A 12 -10.205 2.157 6.786 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.164 4.691 8.091 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.797 4.082 8.278 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.911 1.984 9.257 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.274 2.574 9.053 1.00 0.00 H new ATOM 187 N GLY A 13 -11.474 3.515 5.169 1.00 0.00 N ATOM 188 CA GLY A 13 -12.182 4.246 4.136 1.00 0.00 C ATOM 189 C GLY A 13 -12.401 3.417 2.884 1.00 0.00 C ATOM 190 O GLY A 13 -12.464 3.959 1.779 1.00 0.00 O ATOM 0 H GLY A 13 -11.931 2.656 5.475 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.146 4.574 4.524 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.619 5.144 3.880 1.00 0.00 H new ATOM 194 N MET A 14 -12.519 2.105 3.055 1.00 0.00 N ATOM 195 CA MET A 14 -12.733 1.195 1.934 1.00 0.00 C ATOM 196 C MET A 14 -14.092 1.450 1.288 1.00 0.00 C ATOM 197 O MET A 14 -15.120 1.455 1.967 1.00 0.00 O ATOM 198 CB MET A 14 -12.639 -0.259 2.401 1.00 0.00 C ATOM 199 CG MET A 14 -11.247 -0.681 2.848 1.00 0.00 C ATOM 200 SD MET A 14 -10.029 -0.602 1.519 1.00 0.00 S ATOM 201 CE MET A 14 -8.616 -1.354 2.323 1.00 0.00 C ATOM 0 H MET A 14 -12.470 1.645 3.964 1.00 0.00 H new ATOM 0 HA MET A 14 -11.955 1.377 1.193 1.00 0.00 H new ATOM 0 HB2 MET A 14 -13.335 -0.410 3.226 1.00 0.00 H new ATOM 0 HB3 MET A 14 -12.961 -0.911 1.589 1.00 0.00 H new ATOM 0 HG2 MET A 14 -10.924 -0.040 3.668 1.00 0.00 H new ATOM 0 HG3 MET A 14 -11.288 -1.699 3.236 1.00 0.00 H new ATOM 0 HE1 MET A 14 -7.698 -0.975 1.875 1.00 0.00 H new ATOM 0 HE2 MET A 14 -8.629 -1.110 3.385 1.00 0.00 H new ATOM 0 HE3 MET A 14 -8.660 -2.436 2.199 1.00 0.00 H new ATOM 211 N SER A 15 -14.092 1.668 -0.022 1.00 0.00 N ATOM 212 CA SER A 15 -15.321 1.966 -0.743 1.00 0.00 C ATOM 213 C SER A 15 -15.952 0.697 -1.321 1.00 0.00 C ATOM 214 O SER A 15 -16.918 0.169 -0.766 1.00 0.00 O ATOM 215 CB SER A 15 -15.054 2.990 -1.852 1.00 0.00 C ATOM 216 OG SER A 15 -16.233 3.279 -2.585 1.00 0.00 O ATOM 0 H SER A 15 -13.255 1.644 -0.605 1.00 0.00 H new ATOM 0 HA SER A 15 -16.030 2.394 -0.034 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.662 3.908 -1.415 1.00 0.00 H new ATOM 0 HB3 SER A 15 -14.289 2.606 -2.527 1.00 0.00 H new ATOM 0 HG SER A 15 -16.031 3.936 -3.284 1.00 0.00 H new ATOM 222 N CYS A 16 -15.402 0.196 -2.422 1.00 0.00 N ATOM 223 CA CYS A 16 -15.991 -0.947 -3.103 1.00 0.00 C ATOM 224 C CYS A 16 -14.912 -1.872 -3.659 1.00 0.00 C ATOM 225 O CYS A 16 -13.719 -1.658 -3.429 1.00 0.00 O ATOM 226 CB CYS A 16 -16.912 -0.466 -4.228 1.00 0.00 C ATOM 227 SG CYS A 16 -16.082 0.506 -5.506 1.00 0.00 S ATOM 0 H CYS A 16 -14.555 0.561 -2.858 1.00 0.00 H new ATOM 0 HA CYS A 16 -16.577 -1.513 -2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -17.380 -1.333 -4.694 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -17.713 0.134 -3.795 1.00 0.00 H new ATOM 0 HG CYS A 16 -16.946 0.862 -6.410 1.00 0.00 H new ATOM 233 N GLY A 17 -15.340 -2.886 -4.410 1.00 0.00 N ATOM 234 CA GLY A 17 -14.431 -3.907 -4.904 1.00 0.00 C ATOM 235 C GLY A 17 -13.435 -3.387 -5.924 1.00 0.00 C ATOM 236 O GLY A 17 -12.275 -3.798 -5.931 1.00 0.00 O ATOM 0 H GLY A 17 -16.313 -3.018 -4.687 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -13.887 -4.336 -4.063 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -15.012 -4.713 -5.353 1.00 0.00 H new ATOM 240 N HIS A 18 -13.875 -2.485 -6.793 1.00 0.00 N ATOM 241 CA HIS A 18 -12.982 -1.922 -7.801 1.00 0.00 C ATOM 242 C HIS A 18 -11.906 -1.074 -7.134 1.00 0.00 C ATOM 243 O HIS A 18 -10.780 -0.988 -7.617 1.00 0.00 O ATOM 244 CB HIS A 18 -13.756 -1.081 -8.816 1.00 0.00 C ATOM 245 CG HIS A 18 -12.919 -0.624 -9.975 1.00 0.00 C ATOM 246 ND1 HIS A 18 -12.439 0.659 -10.099 1.00 0.00 N ATOM 247 CD2 HIS A 18 -12.477 -1.293 -11.067 1.00 0.00 C ATOM 248 CE1 HIS A 18 -11.740 0.762 -11.213 1.00 0.00 C ATOM 249 NE2 HIS A 18 -11.748 -0.407 -11.820 1.00 0.00 N ATOM 0 H HIS A 18 -14.831 -2.131 -6.822 1.00 0.00 H new ATOM 0 HA HIS A 18 -12.510 -2.748 -8.333 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -14.597 -1.663 -9.192 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -14.172 -0.209 -8.312 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -12.664 -2.331 -11.301 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -11.245 1.654 -11.567 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -11.288 -0.619 -12.705 1.00 0.00 H new ATOM 258 N CYS A 19 -12.259 -0.465 -6.008 1.00 0.00 N ATOM 259 CA CYS A 19 -11.316 0.345 -5.249 1.00 0.00 C ATOM 260 C CYS A 19 -10.188 -0.524 -4.701 1.00 0.00 C ATOM 261 O CYS A 19 -9.075 -0.047 -4.484 1.00 0.00 O ATOM 262 CB CYS A 19 -12.035 1.055 -4.105 1.00 0.00 C ATOM 263 SG CYS A 19 -13.409 2.099 -4.639 1.00 0.00 S ATOM 0 H CYS A 19 -13.193 -0.517 -5.601 1.00 0.00 H new ATOM 0 HA CYS A 19 -10.886 1.093 -5.915 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -12.410 0.308 -3.405 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -11.316 1.668 -3.562 1.00 0.00 H new ATOM 0 HG CYS A 19 -14.482 1.375 -4.760 1.00 0.00 H new ATOM 269 N VAL A 20 -10.490 -1.804 -4.493 1.00 0.00 N ATOM 270 CA VAL A 20 -9.501 -2.778 -4.047 1.00 0.00 C ATOM 271 C VAL A 20 -8.397 -2.927 -5.091 1.00 0.00 C ATOM 272 O VAL A 20 -7.209 -2.872 -4.773 1.00 0.00 O ATOM 273 CB VAL A 20 -10.158 -4.156 -3.793 1.00 0.00 C ATOM 274 CG1 VAL A 20 -9.142 -5.174 -3.306 1.00 0.00 C ATOM 275 CG2 VAL A 20 -11.303 -4.026 -2.803 1.00 0.00 C ATOM 0 H VAL A 20 -11.423 -2.192 -4.629 1.00 0.00 H new ATOM 0 HA VAL A 20 -9.071 -2.416 -3.113 1.00 0.00 H new ATOM 0 HB VAL A 20 -10.557 -4.515 -4.742 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.637 -6.130 -3.138 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.361 -5.297 -4.057 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -8.697 -4.827 -2.374 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -11.753 -5.005 -2.637 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -10.925 -3.635 -1.858 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -12.054 -3.345 -3.203 1.00 0.00 H new ATOM 285 N ASN A 21 -8.807 -3.092 -6.341 1.00 0.00 N ATOM 286 CA ASN A 21 -7.868 -3.231 -7.449 1.00 0.00 C ATOM 287 C ASN A 21 -7.079 -1.940 -7.626 1.00 0.00 C ATOM 288 O ASN A 21 -5.861 -1.956 -7.840 1.00 0.00 O ATOM 289 CB ASN A 21 -8.608 -3.556 -8.752 1.00 0.00 C ATOM 290 CG ASN A 21 -9.530 -4.760 -8.649 1.00 0.00 C ATOM 291 OD1 ASN A 21 -10.552 -4.827 -9.336 1.00 0.00 O ATOM 292 ND2 ASN A 21 -9.187 -5.723 -7.803 1.00 0.00 N ATOM 0 H ASN A 21 -9.789 -3.133 -6.615 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.187 -4.050 -7.218 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.193 -2.687 -9.053 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.876 -3.737 -9.539 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.776 -6.550 -7.706 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.335 -5.636 -7.250 1.00 0.00 H new ATOM 299 N ALA A 22 -7.788 -0.820 -7.519 1.00 0.00 N ATOM 300 CA ALA A 22 -7.189 0.496 -7.679 1.00 0.00 C ATOM 301 C ALA A 22 -6.059 0.725 -6.681 1.00 0.00 C ATOM 302 O ALA A 22 -4.932 1.024 -7.076 1.00 0.00 O ATOM 303 CB ALA A 22 -8.245 1.580 -7.539 1.00 0.00 C ATOM 0 H ALA A 22 -8.788 -0.801 -7.320 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.762 0.544 -8.681 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.780 2.558 -7.661 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.010 1.443 -8.303 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.703 1.517 -6.552 1.00 0.00 H new ATOM 309 N ILE A 23 -6.352 0.574 -5.392 1.00 0.00 N ATOM 310 CA ILE A 23 -5.355 0.815 -4.354 1.00 0.00 C ATOM 311 C ILE A 23 -4.196 -0.172 -4.479 1.00 0.00 C ATOM 312 O ILE A 23 -3.031 0.197 -4.290 1.00 0.00 O ATOM 313 CB ILE A 23 -5.963 0.748 -2.927 1.00 0.00 C ATOM 314 CG1 ILE A 23 -4.881 1.000 -1.874 1.00 0.00 C ATOM 315 CG2 ILE A 23 -6.649 -0.588 -2.674 1.00 0.00 C ATOM 316 CD1 ILE A 23 -5.395 0.952 -0.452 1.00 0.00 C ATOM 0 H ILE A 23 -7.267 0.287 -5.043 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.980 1.828 -4.503 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.719 1.529 -2.851 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.092 0.257 -1.991 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.430 1.976 -2.055 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.063 -0.599 -1.666 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.452 -0.727 -3.398 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.924 -1.395 -2.777 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.573 1.139 0.239 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.163 1.713 -0.317 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.820 -0.032 -0.252 1.00 0.00 H new ATOM 328 N GLU A 24 -4.521 -1.413 -4.835 1.00 0.00 N ATOM 329 CA GLU A 24 -3.516 -2.449 -5.022 1.00 0.00 C ATOM 330 C GLU A 24 -2.433 -1.991 -5.997 1.00 0.00 C ATOM 331 O GLU A 24 -1.250 -1.955 -5.652 1.00 0.00 O ATOM 332 CB GLU A 24 -4.175 -3.730 -5.531 1.00 0.00 C ATOM 333 CG GLU A 24 -3.189 -4.843 -5.833 1.00 0.00 C ATOM 334 CD GLU A 24 -3.845 -6.032 -6.495 1.00 0.00 C ATOM 335 OE1 GLU A 24 -3.969 -6.029 -7.738 1.00 0.00 O ATOM 336 OE2 GLU A 24 -4.222 -6.984 -5.784 1.00 0.00 O ATOM 0 H GLU A 24 -5.479 -1.723 -5.000 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.045 -2.647 -4.059 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.890 -4.081 -4.787 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.741 -3.503 -6.434 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.400 -4.460 -6.481 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.713 -5.164 -4.906 1.00 0.00 H new ATOM 343 N SER A 25 -2.835 -1.622 -7.207 1.00 0.00 N ATOM 344 CA SER A 25 -1.874 -1.194 -8.214 1.00 0.00 C ATOM 345 C SER A 25 -1.303 0.177 -7.901 1.00 0.00 C ATOM 346 O SER A 25 -0.176 0.469 -8.271 1.00 0.00 O ATOM 347 CB SER A 25 -2.485 -1.183 -9.603 1.00 0.00 C ATOM 348 OG SER A 25 -3.783 -0.609 -9.584 1.00 0.00 O ATOM 0 H SER A 25 -3.808 -1.610 -7.512 1.00 0.00 H new ATOM 0 HA SER A 25 -1.063 -1.922 -8.193 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.844 -0.620 -10.281 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.540 -2.201 -9.988 1.00 0.00 H new ATOM 0 HG SER A 25 -4.155 -0.612 -10.491 1.00 0.00 H new ATOM 354 N SER A 26 -2.079 1.027 -7.240 1.00 0.00 N ATOM 355 CA SER A 26 -1.576 2.331 -6.837 1.00 0.00 C ATOM 356 C SER A 26 -0.307 2.172 -6.007 1.00 0.00 C ATOM 357 O SER A 26 0.592 3.008 -6.058 1.00 0.00 O ATOM 358 CB SER A 26 -2.633 3.096 -6.056 1.00 0.00 C ATOM 359 OG SER A 26 -3.765 3.371 -6.866 1.00 0.00 O ATOM 0 H SER A 26 -3.046 0.839 -6.975 1.00 0.00 H new ATOM 0 HA SER A 26 -1.337 2.902 -7.734 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.937 2.516 -5.185 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.211 4.030 -5.685 1.00 0.00 H new ATOM 0 HG SER A 26 -4.118 2.533 -7.231 1.00 0.00 H new ATOM 365 N VAL A 27 -0.247 1.089 -5.244 1.00 0.00 N ATOM 366 CA VAL A 27 0.967 0.731 -4.532 1.00 0.00 C ATOM 367 C VAL A 27 1.935 -0.014 -5.455 1.00 0.00 C ATOM 368 O VAL A 27 3.123 0.282 -5.491 1.00 0.00 O ATOM 369 CB VAL A 27 0.655 -0.147 -3.303 1.00 0.00 C ATOM 370 CG1 VAL A 27 1.928 -0.489 -2.546 1.00 0.00 C ATOM 371 CG2 VAL A 27 -0.336 0.553 -2.387 1.00 0.00 C ATOM 0 H VAL A 27 -1.025 0.445 -5.104 1.00 0.00 H new ATOM 0 HA VAL A 27 1.431 1.657 -4.193 1.00 0.00 H new ATOM 0 HB VAL A 27 0.207 -1.077 -3.654 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.683 -1.109 -1.683 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.607 -1.033 -3.203 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.408 0.429 -2.208 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.545 -0.081 -1.525 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.087 1.499 -2.048 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.262 0.743 -2.930 1.00 0.00 H new ATOM 381 N LYS A 28 1.400 -0.967 -6.215 1.00 0.00 N ATOM 382 CA LYS A 28 2.204 -1.842 -7.073 1.00 0.00 C ATOM 383 C LYS A 28 2.979 -1.049 -8.135 1.00 0.00 C ATOM 384 O LYS A 28 4.151 -1.327 -8.390 1.00 0.00 O ATOM 385 CB LYS A 28 1.289 -2.875 -7.753 1.00 0.00 C ATOM 386 CG LYS A 28 1.940 -4.232 -8.021 1.00 0.00 C ATOM 387 CD LYS A 28 3.063 -4.148 -9.041 1.00 0.00 C ATOM 388 CE LYS A 28 4.368 -4.672 -8.466 1.00 0.00 C ATOM 389 NZ LYS A 28 4.306 -6.130 -8.176 1.00 0.00 N ATOM 0 H LYS A 28 0.399 -1.156 -6.255 1.00 0.00 H new ATOM 0 HA LYS A 28 2.936 -2.349 -6.444 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.409 -3.027 -7.128 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.940 -2.462 -8.699 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.332 -4.634 -7.087 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.183 -4.931 -8.376 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.796 -4.723 -9.928 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.192 -3.114 -9.359 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.178 -4.477 -9.169 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.604 -4.130 -7.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.072 -6.387 -7.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.389 -6.359 -7.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.414 -6.665 -9.061 1.00 0.00 H new ATOM 403 N GLU A 29 2.321 -0.069 -8.745 1.00 0.00 N ATOM 404 CA GLU A 29 2.915 0.727 -9.818 1.00 0.00 C ATOM 405 C GLU A 29 4.107 1.527 -9.327 1.00 0.00 C ATOM 406 O GLU A 29 4.949 1.957 -10.120 1.00 0.00 O ATOM 407 CB GLU A 29 1.882 1.679 -10.408 1.00 0.00 C ATOM 408 CG GLU A 29 0.903 0.984 -11.324 1.00 0.00 C ATOM 409 CD GLU A 29 1.486 0.710 -12.691 1.00 0.00 C ATOM 410 OE1 GLU A 29 2.231 -0.282 -12.844 1.00 0.00 O ATOM 411 OE2 GLU A 29 1.195 1.481 -13.625 1.00 0.00 O ATOM 0 H GLU A 29 1.364 0.197 -8.512 1.00 0.00 H new ATOM 0 HA GLU A 29 3.257 0.032 -10.585 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.335 2.162 -9.598 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.394 2.466 -10.961 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.590 0.043 -10.870 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.009 1.599 -11.430 1.00 0.00 H new ATOM 418 N LEU A 30 4.154 1.751 -8.029 1.00 0.00 N ATOM 419 CA LEU A 30 5.262 2.493 -7.433 1.00 0.00 C ATOM 420 C LEU A 30 6.565 1.705 -7.540 1.00 0.00 C ATOM 421 O LEU A 30 6.577 0.478 -7.409 1.00 0.00 O ATOM 422 CB LEU A 30 4.983 2.845 -5.969 1.00 0.00 C ATOM 423 CG LEU A 30 3.697 3.628 -5.716 1.00 0.00 C ATOM 424 CD1 LEU A 30 3.693 4.208 -4.312 1.00 0.00 C ATOM 425 CD2 LEU A 30 3.508 4.727 -6.752 1.00 0.00 C ATOM 0 H LEU A 30 3.447 1.435 -7.366 1.00 0.00 H new ATOM 0 HA LEU A 30 5.364 3.423 -7.992 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.945 1.921 -5.392 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.823 3.425 -5.586 1.00 0.00 H new ATOM 0 HG LEU A 30 2.860 2.936 -5.807 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.769 4.763 -4.150 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.763 3.400 -3.584 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.544 4.879 -4.193 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.584 5.267 -6.545 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.350 5.418 -6.707 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.455 4.284 -7.747 1.00 0.00 H new ATOM 437 N ASN A 31 7.660 2.417 -7.766 1.00 0.00 N ATOM 438 CA ASN A 31 8.961 1.791 -7.951 1.00 0.00 C ATOM 439 C ASN A 31 9.532 1.359 -6.610 1.00 0.00 C ATOM 440 O ASN A 31 9.543 2.130 -5.653 1.00 0.00 O ATOM 441 CB ASN A 31 9.931 2.754 -8.643 1.00 0.00 C ATOM 442 CG ASN A 31 11.261 2.099 -8.973 1.00 0.00 C ATOM 443 OD1 ASN A 31 12.184 2.088 -8.159 1.00 0.00 O ATOM 444 ND2 ASN A 31 11.373 1.556 -10.174 1.00 0.00 N ATOM 0 H ASN A 31 7.672 3.435 -7.826 1.00 0.00 H new ATOM 0 HA ASN A 31 8.831 0.913 -8.583 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.476 3.127 -9.560 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.104 3.616 -7.999 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.247 1.109 -10.452 1.00 0.00 H new ATOM 0 HD22 ASN A 31 10.586 1.585 -10.822 1.00 0.00 H new ATOM 451 N GLY A 32 9.998 0.123 -6.543 1.00 0.00 N ATOM 452 CA GLY A 32 10.532 -0.395 -5.304 1.00 0.00 C ATOM 453 C GLY A 32 9.562 -1.333 -4.621 1.00 0.00 C ATOM 454 O GLY A 32 9.921 -2.024 -3.669 1.00 0.00 O ATOM 0 H GLY A 32 10.016 -0.531 -7.326 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.466 -0.920 -5.503 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.768 0.433 -4.636 1.00 0.00 H new ATOM 458 N VAL A 33 8.328 -1.351 -5.102 1.00 0.00 N ATOM 459 CA VAL A 33 7.309 -2.227 -4.552 1.00 0.00 C ATOM 460 C VAL A 33 7.382 -3.601 -5.196 1.00 0.00 C ATOM 461 O VAL A 33 7.277 -3.738 -6.419 1.00 0.00 O ATOM 462 CB VAL A 33 5.899 -1.637 -4.740 1.00 0.00 C ATOM 463 CG1 VAL A 33 4.824 -2.644 -4.355 1.00 0.00 C ATOM 464 CG2 VAL A 33 5.758 -0.373 -3.916 1.00 0.00 C ATOM 0 H VAL A 33 8.009 -0.766 -5.875 1.00 0.00 H new ATOM 0 HA VAL A 33 7.501 -2.322 -3.483 1.00 0.00 H new ATOM 0 HB VAL A 33 5.765 -1.395 -5.794 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.840 -2.198 -4.499 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.915 -3.531 -4.982 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.946 -2.925 -3.309 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.759 0.041 -4.052 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.914 -0.606 -2.863 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.500 0.357 -4.240 1.00 0.00 H new ATOM 474 N GLU A 34 7.575 -4.608 -4.362 1.00 0.00 N ATOM 475 CA GLU A 34 7.688 -5.979 -4.830 1.00 0.00 C ATOM 476 C GLU A 34 6.316 -6.619 -4.946 1.00 0.00 C ATOM 477 O GLU A 34 5.820 -6.872 -6.043 1.00 0.00 O ATOM 478 CB GLU A 34 8.539 -6.792 -3.861 1.00 0.00 C ATOM 479 CG GLU A 34 9.977 -6.331 -3.783 1.00 0.00 C ATOM 480 CD GLU A 34 10.683 -6.449 -5.116 1.00 0.00 C ATOM 481 OE1 GLU A 34 10.873 -7.587 -5.595 1.00 0.00 O ATOM 482 OE2 GLU A 34 11.038 -5.404 -5.699 1.00 0.00 O ATOM 0 H GLU A 34 7.657 -4.501 -3.351 1.00 0.00 H new ATOM 0 HA GLU A 34 8.160 -5.966 -5.813 1.00 0.00 H new ATOM 0 HB2 GLU A 34 8.095 -6.738 -2.867 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.518 -7.839 -4.163 1.00 0.00 H new ATOM 0 HG2 GLU A 34 10.008 -5.295 -3.447 1.00 0.00 H new ATOM 0 HG3 GLU A 34 10.508 -6.924 -3.038 1.00 0.00 H new ATOM 489 N GLN A 35 5.697 -6.848 -3.800 1.00 0.00 N ATOM 490 CA GLN A 35 4.395 -7.482 -3.747 1.00 0.00 C ATOM 491 C GLN A 35 3.482 -6.705 -2.821 1.00 0.00 C ATOM 492 O GLN A 35 3.908 -6.236 -1.764 1.00 0.00 O ATOM 493 CB GLN A 35 4.522 -8.932 -3.272 1.00 0.00 C ATOM 494 CG GLN A 35 5.302 -9.817 -4.229 1.00 0.00 C ATOM 495 CD GLN A 35 5.441 -11.241 -3.729 1.00 0.00 C ATOM 496 OE1 GLN A 35 5.487 -11.492 -2.524 1.00 0.00 O ATOM 497 NE2 GLN A 35 5.494 -12.188 -4.649 1.00 0.00 N ATOM 0 H GLN A 35 6.081 -6.601 -2.888 1.00 0.00 H new ATOM 0 HA GLN A 35 3.966 -7.486 -4.749 1.00 0.00 H new ATOM 0 HB2 GLN A 35 5.010 -8.945 -2.298 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.525 -9.350 -3.135 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.804 -9.824 -5.198 1.00 0.00 H new ATOM 0 HG3 GLN A 35 6.294 -9.392 -4.383 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.453 -11.941 -5.638 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.576 -13.166 -4.370 1.00 0.00 H new ATOM 506 N VAL A 36 2.239 -6.552 -3.238 1.00 0.00 N ATOM 507 CA VAL A 36 1.251 -5.832 -2.459 1.00 0.00 C ATOM 508 C VAL A 36 -0.044 -6.627 -2.397 1.00 0.00 C ATOM 509 O VAL A 36 -0.575 -7.048 -3.425 1.00 0.00 O ATOM 510 CB VAL A 36 0.989 -4.426 -3.054 1.00 0.00 C ATOM 511 CG1 VAL A 36 0.696 -4.507 -4.546 1.00 0.00 C ATOM 512 CG2 VAL A 36 -0.149 -3.727 -2.326 1.00 0.00 C ATOM 0 H VAL A 36 1.888 -6.921 -4.122 1.00 0.00 H new ATOM 0 HA VAL A 36 1.640 -5.704 -1.449 1.00 0.00 H new ATOM 0 HB VAL A 36 1.896 -3.837 -2.916 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.516 -3.505 -4.936 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.549 -4.949 -5.061 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.187 -5.124 -4.710 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.311 -2.742 -2.764 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -1.059 -4.320 -2.419 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.106 -3.617 -1.272 1.00 0.00 H new ATOM 522 N LYS A 37 -0.537 -6.865 -1.197 1.00 0.00 N ATOM 523 CA LYS A 37 -1.798 -7.559 -1.041 1.00 0.00 C ATOM 524 C LYS A 37 -2.754 -6.733 -0.190 1.00 0.00 C ATOM 525 O LYS A 37 -2.544 -6.538 1.010 1.00 0.00 O ATOM 526 CB LYS A 37 -1.586 -8.966 -0.459 1.00 0.00 C ATOM 527 CG LYS A 37 -0.909 -9.011 0.901 1.00 0.00 C ATOM 528 CD LYS A 37 -0.569 -10.440 1.296 1.00 0.00 C ATOM 529 CE LYS A 37 -0.130 -10.532 2.746 1.00 0.00 C ATOM 530 NZ LYS A 37 -1.263 -10.312 3.680 1.00 0.00 N ATOM 0 H LYS A 37 -0.087 -6.590 -0.324 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.250 -7.685 -2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.555 -9.459 -0.381 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.989 -9.546 -1.163 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.000 -8.411 0.878 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.564 -8.569 1.652 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.438 -11.078 1.138 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.225 -10.817 0.651 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.309 -11.512 2.931 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.648 -9.793 2.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.920 -10.366 4.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.677 -9.373 3.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.987 -11.043 3.526 1.00 0.00 H new ATOM 544 N VAL A 38 -3.780 -6.204 -0.836 1.00 0.00 N ATOM 545 CA VAL A 38 -4.782 -5.420 -0.144 1.00 0.00 C ATOM 546 C VAL A 38 -5.855 -6.336 0.435 1.00 0.00 C ATOM 547 O VAL A 38 -6.435 -7.165 -0.267 1.00 0.00 O ATOM 548 CB VAL A 38 -5.417 -4.356 -1.072 1.00 0.00 C ATOM 549 CG1 VAL A 38 -5.927 -4.984 -2.354 1.00 0.00 C ATOM 550 CG2 VAL A 38 -6.536 -3.611 -0.357 1.00 0.00 C ATOM 0 H VAL A 38 -3.938 -6.305 -1.839 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.289 -4.889 0.671 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.641 -3.637 -1.334 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.368 -4.213 -2.986 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -5.099 -5.457 -2.882 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.682 -5.734 -2.117 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.967 -2.869 -1.029 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.308 -4.318 -0.054 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.135 -3.112 0.525 1.00 0.00 H new ATOM 560 N GLN A 39 -6.088 -6.201 1.727 1.00 0.00 N ATOM 561 CA GLN A 39 -7.035 -7.043 2.428 1.00 0.00 C ATOM 562 C GLN A 39 -8.306 -6.260 2.713 1.00 0.00 C ATOM 563 O GLN A 39 -8.405 -5.554 3.720 1.00 0.00 O ATOM 564 CB GLN A 39 -6.402 -7.558 3.721 1.00 0.00 C ATOM 565 CG GLN A 39 -5.094 -8.294 3.478 1.00 0.00 C ATOM 566 CD GLN A 39 -4.256 -8.470 4.729 1.00 0.00 C ATOM 567 OE1 GLN A 39 -3.031 -8.488 4.661 1.00 0.00 O ATOM 568 NE2 GLN A 39 -4.901 -8.613 5.874 1.00 0.00 N ATOM 0 H GLN A 39 -5.628 -5.507 2.317 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.296 -7.901 1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.223 -6.719 4.393 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.102 -8.225 4.224 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.312 -9.275 3.055 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.512 -7.749 2.735 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -5.921 -8.593 5.891 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.379 -8.744 6.741 1.00 0.00 H new ATOM 577 N LEU A 40 -9.270 -6.379 1.806 1.00 0.00 N ATOM 578 CA LEU A 40 -10.510 -5.615 1.883 1.00 0.00 C ATOM 579 C LEU A 40 -11.278 -5.987 3.149 1.00 0.00 C ATOM 580 O LEU A 40 -11.877 -5.136 3.802 1.00 0.00 O ATOM 581 CB LEU A 40 -11.359 -5.878 0.624 1.00 0.00 C ATOM 582 CG LEU A 40 -12.550 -4.931 0.377 1.00 0.00 C ATOM 583 CD1 LEU A 40 -13.740 -5.278 1.261 1.00 0.00 C ATOM 584 CD2 LEU A 40 -12.140 -3.481 0.596 1.00 0.00 C ATOM 0 H LEU A 40 -9.215 -7.004 1.002 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.279 -4.551 1.929 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.702 -5.831 -0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -11.741 -6.897 0.679 1.00 0.00 H new ATOM 0 HG LEU A 40 -12.855 -5.060 -0.661 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -14.558 -4.588 1.057 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -14.064 -6.297 1.051 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -13.451 -5.198 2.309 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -12.995 -2.830 0.416 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.794 -3.352 1.622 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -11.336 -3.222 -0.093 1.00 0.00 H new ATOM 596 N ALA A 41 -11.216 -7.264 3.500 1.00 0.00 N ATOM 597 CA ALA A 41 -11.945 -7.796 4.646 1.00 0.00 C ATOM 598 C ALA A 41 -11.510 -7.151 5.962 1.00 0.00 C ATOM 599 O ALA A 41 -12.309 -7.024 6.889 1.00 0.00 O ATOM 600 CB ALA A 41 -11.761 -9.303 4.715 1.00 0.00 C ATOM 0 H ALA A 41 -10.661 -7.959 3.001 1.00 0.00 H new ATOM 0 HA ALA A 41 -12.999 -7.557 4.506 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.307 -9.697 5.572 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.143 -9.758 3.801 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.701 -9.536 4.821 1.00 0.00 H new ATOM 606 N GLU A 42 -10.252 -6.739 6.041 1.00 0.00 N ATOM 607 CA GLU A 42 -9.711 -6.194 7.281 1.00 0.00 C ATOM 608 C GLU A 42 -9.544 -4.683 7.218 1.00 0.00 C ATOM 609 O GLU A 42 -9.673 -3.995 8.231 1.00 0.00 O ATOM 610 CB GLU A 42 -8.371 -6.848 7.613 1.00 0.00 C ATOM 611 CG GLU A 42 -8.513 -8.271 8.127 1.00 0.00 C ATOM 612 CD GLU A 42 -7.199 -8.871 8.579 1.00 0.00 C ATOM 613 OE1 GLU A 42 -6.697 -8.476 9.652 1.00 0.00 O ATOM 614 OE2 GLU A 42 -6.660 -9.741 7.869 1.00 0.00 O ATOM 0 H GLU A 42 -9.589 -6.771 5.266 1.00 0.00 H new ATOM 0 HA GLU A 42 -10.431 -6.417 8.069 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.744 -6.851 6.721 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.856 -6.247 8.363 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.216 -8.282 8.960 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.939 -8.894 7.341 1.00 0.00 H new ATOM 621 N GLY A 43 -9.264 -4.170 6.032 1.00 0.00 N ATOM 622 CA GLY A 43 -8.966 -2.761 5.897 1.00 0.00 C ATOM 623 C GLY A 43 -7.486 -2.503 6.030 1.00 0.00 C ATOM 624 O GLY A 43 -7.071 -1.505 6.608 1.00 0.00 O ATOM 0 H GLY A 43 -9.238 -4.702 5.162 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.315 -2.404 4.928 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.506 -2.198 6.658 1.00 0.00 H new ATOM 628 N THR A 44 -6.684 -3.423 5.525 1.00 0.00 N ATOM 629 CA THR A 44 -5.240 -3.284 5.579 1.00 0.00 C ATOM 630 C THR A 44 -4.592 -3.644 4.254 1.00 0.00 C ATOM 631 O THR A 44 -5.190 -4.319 3.415 1.00 0.00 O ATOM 632 CB THR A 44 -4.654 -4.177 6.680 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.311 -5.452 6.669 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.808 -3.532 8.043 1.00 0.00 C ATOM 0 H THR A 44 -7.009 -4.277 5.072 1.00 0.00 H new ATOM 0 HA THR A 44 -5.027 -2.238 5.799 1.00 0.00 H new ATOM 0 HB THR A 44 -3.590 -4.311 6.484 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.933 -6.021 7.372 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.384 -4.186 8.805 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.285 -2.576 8.054 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.866 -3.370 8.251 1.00 0.00 H new ATOM 642 N VAL A 45 -3.373 -3.170 4.066 1.00 0.00 N ATOM 643 CA VAL A 45 -2.587 -3.504 2.892 1.00 0.00 C ATOM 644 C VAL A 45 -1.168 -3.860 3.310 1.00 0.00 C ATOM 645 O VAL A 45 -0.438 -3.017 3.837 1.00 0.00 O ATOM 646 CB VAL A 45 -2.543 -2.338 1.874 1.00 0.00 C ATOM 647 CG1 VAL A 45 -1.734 -2.727 0.649 1.00 0.00 C ATOM 648 CG2 VAL A 45 -3.943 -1.915 1.464 1.00 0.00 C ATOM 0 H VAL A 45 -2.902 -2.545 4.720 1.00 0.00 H new ATOM 0 HA VAL A 45 -3.064 -4.356 2.408 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.059 -1.491 2.360 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.715 -1.894 -0.054 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.715 -2.972 0.949 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.190 -3.594 0.172 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -3.880 -1.095 0.749 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.458 -2.759 1.005 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.497 -1.588 2.344 1.00 0.00 H new ATOM 658 N GLU A 46 -0.786 -5.112 3.108 1.00 0.00 N ATOM 659 CA GLU A 46 0.568 -5.542 3.418 1.00 0.00 C ATOM 660 C GLU A 46 1.424 -5.503 2.164 1.00 0.00 C ATOM 661 O GLU A 46 1.091 -6.122 1.149 1.00 0.00 O ATOM 662 CB GLU A 46 0.583 -6.940 4.037 1.00 0.00 C ATOM 663 CG GLU A 46 -0.135 -7.011 5.372 1.00 0.00 C ATOM 664 CD GLU A 46 0.218 -8.250 6.165 1.00 0.00 C ATOM 665 OE1 GLU A 46 -0.393 -9.309 5.935 1.00 0.00 O ATOM 666 OE2 GLU A 46 1.118 -8.169 7.025 1.00 0.00 O ATOM 0 H GLU A 46 -1.390 -5.843 2.733 1.00 0.00 H new ATOM 0 HA GLU A 46 0.983 -4.854 4.154 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.119 -7.642 3.344 1.00 0.00 H new ATOM 0 HB3 GLU A 46 1.616 -7.260 4.170 1.00 0.00 H new ATOM 0 HG2 GLU A 46 0.113 -6.127 5.960 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -1.211 -6.989 5.202 1.00 0.00 H new ATOM 673 N VAL A 47 2.515 -4.757 2.232 1.00 0.00 N ATOM 674 CA VAL A 47 3.362 -4.538 1.071 1.00 0.00 C ATOM 675 C VAL A 47 4.824 -4.813 1.402 1.00 0.00 C ATOM 676 O VAL A 47 5.285 -4.530 2.509 1.00 0.00 O ATOM 677 CB VAL A 47 3.251 -3.084 0.559 1.00 0.00 C ATOM 678 CG1 VAL A 47 3.878 -2.949 -0.819 1.00 0.00 C ATOM 679 CG2 VAL A 47 1.806 -2.610 0.542 1.00 0.00 C ATOM 0 H VAL A 47 2.835 -4.292 3.081 1.00 0.00 H new ATOM 0 HA VAL A 47 3.018 -5.226 0.299 1.00 0.00 H new ATOM 0 HB VAL A 47 3.801 -2.446 1.251 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.789 -1.918 -1.160 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.931 -3.224 -0.768 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.364 -3.608 -1.519 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.764 -1.584 0.177 1.00 0.00 H new ATOM 0 HG22 VAL A 47 1.220 -3.253 -0.114 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.397 -2.653 1.551 1.00 0.00 H new ATOM 689 N THR A 48 5.544 -5.376 0.446 1.00 0.00 N ATOM 690 CA THR A 48 6.986 -5.503 0.557 1.00 0.00 C ATOM 691 C THR A 48 7.646 -4.428 -0.296 1.00 0.00 C ATOM 692 O THR A 48 7.612 -4.500 -1.527 1.00 0.00 O ATOM 693 CB THR A 48 7.467 -6.888 0.088 1.00 0.00 C ATOM 694 OG1 THR A 48 6.518 -7.883 0.490 1.00 0.00 O ATOM 695 CG2 THR A 48 8.827 -7.212 0.688 1.00 0.00 C ATOM 0 H THR A 48 5.152 -5.753 -0.417 1.00 0.00 H new ATOM 0 HA THR A 48 7.261 -5.385 1.605 1.00 0.00 H new ATOM 0 HB THR A 48 7.557 -6.879 -0.998 1.00 0.00 H new ATOM 0 HG1 THR A 48 6.822 -8.765 0.190 1.00 0.00 H new ATOM 0 HG21 THR A 48 9.151 -8.195 0.345 1.00 0.00 H new ATOM 0 HG22 THR A 48 9.552 -6.461 0.374 1.00 0.00 H new ATOM 0 HG23 THR A 48 8.754 -7.213 1.776 1.00 0.00 H new ATOM 703 N ILE A 49 8.216 -3.420 0.349 1.00 0.00 N ATOM 704 CA ILE A 49 8.792 -2.296 -0.378 1.00 0.00 C ATOM 705 C ILE A 49 10.292 -2.225 -0.169 1.00 0.00 C ATOM 706 O ILE A 49 10.799 -2.589 0.890 1.00 0.00 O ATOM 707 CB ILE A 49 8.182 -0.940 0.049 1.00 0.00 C ATOM 708 CG1 ILE A 49 8.584 -0.589 1.487 1.00 0.00 C ATOM 709 CG2 ILE A 49 6.669 -0.966 -0.095 1.00 0.00 C ATOM 710 CD1 ILE A 49 8.268 0.841 1.878 1.00 0.00 C ATOM 0 H ILE A 49 8.292 -3.356 1.364 1.00 0.00 H new ATOM 0 HA ILE A 49 8.562 -2.471 -1.429 1.00 0.00 H new ATOM 0 HB ILE A 49 8.576 -0.167 -0.610 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.073 -1.265 2.173 1.00 0.00 H new ATOM 0 HG13 ILE A 49 9.654 -0.761 1.608 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.258 -0.004 0.210 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.406 -1.160 -1.135 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.257 -1.753 0.536 1.00 0.00 H new ATOM 0 HD11 ILE A 49 8.581 1.014 2.908 1.00 0.00 H new ATOM 0 HD12 ILE A 49 8.800 1.525 1.217 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.195 1.013 1.791 1.00 0.00 H new ATOM 722 N ASP A 50 10.997 -1.769 -1.186 1.00 0.00 N ATOM 723 CA ASP A 50 12.413 -1.490 -1.052 1.00 0.00 C ATOM 724 C ASP A 50 12.579 -0.096 -0.467 1.00 0.00 C ATOM 725 O ASP A 50 12.417 0.906 -1.166 1.00 0.00 O ATOM 726 CB ASP A 50 13.125 -1.592 -2.403 1.00 0.00 C ATOM 727 CG ASP A 50 14.631 -1.615 -2.250 1.00 0.00 C ATOM 728 OD1 ASP A 50 15.258 -0.537 -2.243 1.00 0.00 O ATOM 729 OD2 ASP A 50 15.199 -2.719 -2.142 1.00 0.00 O ATOM 0 H ASP A 50 10.613 -1.584 -2.113 1.00 0.00 H new ATOM 0 HA ASP A 50 12.865 -2.228 -0.389 1.00 0.00 H new ATOM 0 HB2 ASP A 50 12.799 -2.496 -2.917 1.00 0.00 H new ATOM 0 HB3 ASP A 50 12.837 -0.748 -3.029 1.00 0.00 H new ATOM 734 N SER A 51 12.890 -0.042 0.818 1.00 0.00 N ATOM 735 CA SER A 51 12.900 1.208 1.565 1.00 0.00 C ATOM 736 C SER A 51 14.106 2.070 1.197 1.00 0.00 C ATOM 737 O SER A 51 14.247 3.203 1.665 1.00 0.00 O ATOM 738 CB SER A 51 12.897 0.900 3.061 1.00 0.00 C ATOM 739 OG SER A 51 14.001 0.079 3.403 1.00 0.00 O ATOM 0 H SER A 51 13.142 -0.860 1.372 1.00 0.00 H new ATOM 0 HA SER A 51 12.006 1.776 1.307 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.938 1.829 3.629 1.00 0.00 H new ATOM 0 HB3 SER A 51 11.967 0.401 3.333 1.00 0.00 H new ATOM 0 HG SER A 51 13.780 -0.453 4.196 1.00 0.00 H new ATOM 745 N SER A 52 14.972 1.528 0.355 1.00 0.00 N ATOM 746 CA SER A 52 16.124 2.260 -0.135 1.00 0.00 C ATOM 747 C SER A 52 15.720 3.092 -1.351 1.00 0.00 C ATOM 748 O SER A 52 16.505 3.890 -1.871 1.00 0.00 O ATOM 749 CB SER A 52 17.248 1.281 -0.491 1.00 0.00 C ATOM 750 OG SER A 52 18.451 1.957 -0.827 1.00 0.00 O ATOM 0 H SER A 52 14.895 0.576 -0.004 1.00 0.00 H new ATOM 0 HA SER A 52 16.490 2.933 0.641 1.00 0.00 H new ATOM 0 HB2 SER A 52 17.429 0.614 0.352 1.00 0.00 H new ATOM 0 HB3 SER A 52 16.935 0.658 -1.329 1.00 0.00 H new ATOM 0 HG SER A 52 18.238 2.830 -1.217 1.00 0.00 H new ATOM 756 N VAL A 53 14.485 2.898 -1.796 1.00 0.00 N ATOM 757 CA VAL A 53 13.953 3.623 -2.939 1.00 0.00 C ATOM 758 C VAL A 53 12.627 4.290 -2.580 1.00 0.00 C ATOM 759 O VAL A 53 12.524 5.519 -2.541 1.00 0.00 O ATOM 760 CB VAL A 53 13.742 2.687 -4.150 1.00 0.00 C ATOM 761 CG1 VAL A 53 13.185 3.458 -5.336 1.00 0.00 C ATOM 762 CG2 VAL A 53 15.044 1.996 -4.525 1.00 0.00 C ATOM 0 H VAL A 53 13.829 2.238 -1.377 1.00 0.00 H new ATOM 0 HA VAL A 53 14.683 4.386 -3.210 1.00 0.00 H new ATOM 0 HB VAL A 53 13.016 1.924 -3.869 1.00 0.00 H new ATOM 0 HG11 VAL A 53 13.044 2.780 -6.177 1.00 0.00 H new ATOM 0 HG12 VAL A 53 12.228 3.902 -5.064 1.00 0.00 H new ATOM 0 HG13 VAL A 53 13.883 4.246 -5.618 1.00 0.00 H new ATOM 0 HG21 VAL A 53 14.875 1.341 -5.380 1.00 0.00 H new ATOM 0 HG22 VAL A 53 15.792 2.745 -4.784 1.00 0.00 H new ATOM 0 HG23 VAL A 53 15.399 1.406 -3.680 1.00 0.00 H new ATOM 772 N VAL A 54 11.618 3.477 -2.314 1.00 0.00 N ATOM 773 CA VAL A 54 10.304 3.985 -1.960 1.00 0.00 C ATOM 774 C VAL A 54 10.124 3.973 -0.440 1.00 0.00 C ATOM 775 O VAL A 54 10.530 3.027 0.236 1.00 0.00 O ATOM 776 CB VAL A 54 9.180 3.171 -2.656 1.00 0.00 C ATOM 777 CG1 VAL A 54 9.204 1.710 -2.237 1.00 0.00 C ATOM 778 CG2 VAL A 54 7.815 3.780 -2.385 1.00 0.00 C ATOM 0 H VAL A 54 11.685 2.459 -2.337 1.00 0.00 H new ATOM 0 HA VAL A 54 10.230 5.014 -2.311 1.00 0.00 H new ATOM 0 HB VAL A 54 9.369 3.214 -3.729 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.403 1.173 -2.745 1.00 0.00 H new ATOM 0 HG12 VAL A 54 10.164 1.270 -2.507 1.00 0.00 H new ATOM 0 HG13 VAL A 54 9.062 1.638 -1.159 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.047 3.189 -2.885 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.626 3.787 -1.311 1.00 0.00 H new ATOM 0 HG23 VAL A 54 7.791 4.802 -2.764 1.00 0.00 H new ATOM 788 N THR A 55 9.547 5.040 0.095 1.00 0.00 N ATOM 789 CA THR A 55 9.335 5.151 1.533 1.00 0.00 C ATOM 790 C THR A 55 7.898 4.794 1.882 1.00 0.00 C ATOM 791 O THR A 55 7.122 4.410 1.004 1.00 0.00 O ATOM 792 CB THR A 55 9.651 6.573 2.044 1.00 0.00 C ATOM 793 OG1 THR A 55 8.846 7.546 1.358 1.00 0.00 O ATOM 794 CG2 THR A 55 11.123 6.904 1.855 1.00 0.00 C ATOM 0 H THR A 55 9.217 5.841 -0.444 1.00 0.00 H new ATOM 0 HA THR A 55 10.015 4.453 2.020 1.00 0.00 H new ATOM 0 HB THR A 55 9.419 6.603 3.109 1.00 0.00 H new ATOM 0 HG1 THR A 55 9.040 7.513 0.398 1.00 0.00 H new ATOM 0 HG21 THR A 55 11.320 7.911 2.223 1.00 0.00 H new ATOM 0 HG22 THR A 55 11.731 6.190 2.410 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.375 6.849 0.796 1.00 0.00 H new ATOM 802 N LEU A 56 7.531 4.929 3.151 1.00 0.00 N ATOM 803 CA LEU A 56 6.162 4.654 3.553 1.00 0.00 C ATOM 804 C LEU A 56 5.274 5.753 3.019 1.00 0.00 C ATOM 805 O LEU A 56 4.222 5.483 2.457 1.00 0.00 O ATOM 806 CB LEU A 56 5.984 4.561 5.077 1.00 0.00 C ATOM 807 CG LEU A 56 6.822 3.496 5.805 1.00 0.00 C ATOM 808 CD1 LEU A 56 8.267 3.939 5.991 1.00 0.00 C ATOM 809 CD2 LEU A 56 6.194 3.162 7.147 1.00 0.00 C ATOM 0 H LEU A 56 8.152 5.222 3.906 1.00 0.00 H new ATOM 0 HA LEU A 56 5.891 3.681 3.143 1.00 0.00 H new ATOM 0 HB2 LEU A 56 6.221 5.534 5.508 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.932 4.368 5.286 1.00 0.00 H new ATOM 0 HG LEU A 56 6.833 2.602 5.181 1.00 0.00 H new ATOM 0 HD11 LEU A 56 8.823 3.158 6.509 1.00 0.00 H new ATOM 0 HD12 LEU A 56 8.720 4.122 5.016 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.294 4.855 6.581 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.796 2.407 7.653 1.00 0.00 H new ATOM 0 HD22 LEU A 56 6.149 4.061 7.761 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.186 2.778 6.991 1.00 0.00 H new ATOM 821 N LYS A 57 5.740 6.990 3.168 1.00 0.00 N ATOM 822 CA LYS A 57 4.977 8.165 2.769 1.00 0.00 C ATOM 823 C LYS A 57 4.497 8.058 1.324 1.00 0.00 C ATOM 824 O LYS A 57 3.385 8.467 1.014 1.00 0.00 O ATOM 825 CB LYS A 57 5.813 9.427 2.943 1.00 0.00 C ATOM 826 CG LYS A 57 5.075 10.530 3.680 1.00 0.00 C ATOM 827 CD LYS A 57 3.828 10.974 2.933 1.00 0.00 C ATOM 828 CE LYS A 57 3.208 12.213 3.561 1.00 0.00 C ATOM 829 NZ LYS A 57 2.742 11.966 4.950 1.00 0.00 N ATOM 0 H LYS A 57 6.654 7.204 3.567 1.00 0.00 H new ATOM 0 HA LYS A 57 4.101 8.221 3.415 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.724 9.180 3.488 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.117 9.793 1.962 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.797 10.180 4.674 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.740 11.383 3.817 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.081 11.181 1.893 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.098 10.164 2.929 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.939 13.021 3.563 1.00 0.00 H new ATOM 0 HE3 LYS A 57 2.368 12.545 2.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 2.297 12.828 5.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.050 11.190 4.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 3.553 11.707 5.547 1.00 0.00 H new ATOM 843 N ASP A 58 5.335 7.506 0.449 1.00 0.00 N ATOM 844 CA ASP A 58 4.945 7.284 -0.945 1.00 0.00 C ATOM 845 C ASP A 58 3.694 6.428 -1.009 1.00 0.00 C ATOM 846 O ASP A 58 2.708 6.800 -1.640 1.00 0.00 O ATOM 847 CB ASP A 58 6.066 6.597 -1.732 1.00 0.00 C ATOM 848 CG ASP A 58 7.303 7.453 -1.904 1.00 0.00 C ATOM 849 OD1 ASP A 58 7.304 8.334 -2.796 1.00 0.00 O ATOM 850 OD2 ASP A 58 8.293 7.232 -1.171 1.00 0.00 O ATOM 0 H ASP A 58 6.283 7.205 0.677 1.00 0.00 H new ATOM 0 HA ASP A 58 4.749 8.258 -1.393 1.00 0.00 H new ATOM 0 HB2 ASP A 58 6.342 5.674 -1.223 1.00 0.00 H new ATOM 0 HB3 ASP A 58 5.689 6.318 -2.716 1.00 0.00 H new ATOM 855 N ILE A 59 3.739 5.289 -0.332 1.00 0.00 N ATOM 856 CA ILE A 59 2.617 4.363 -0.298 1.00 0.00 C ATOM 857 C ILE A 59 1.427 5.002 0.413 1.00 0.00 C ATOM 858 O ILE A 59 0.306 4.989 -0.085 1.00 0.00 O ATOM 859 CB ILE A 59 2.990 3.058 0.440 1.00 0.00 C ATOM 860 CG1 ILE A 59 4.332 2.506 -0.062 1.00 0.00 C ATOM 861 CG2 ILE A 59 1.892 2.019 0.268 1.00 0.00 C ATOM 862 CD1 ILE A 59 4.332 2.124 -1.527 1.00 0.00 C ATOM 0 H ILE A 59 4.550 4.983 0.206 1.00 0.00 H new ATOM 0 HA ILE A 59 2.356 4.127 -1.330 1.00 0.00 H new ATOM 0 HB ILE A 59 3.093 3.287 1.501 1.00 0.00 H new ATOM 0 HG12 ILE A 59 5.107 3.254 0.108 1.00 0.00 H new ATOM 0 HG13 ILE A 59 4.598 1.631 0.531 1.00 0.00 H new ATOM 0 HG21 ILE A 59 2.170 1.105 0.794 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.959 2.404 0.679 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.760 1.802 -0.792 1.00 0.00 H new ATOM 0 HD11 ILE A 59 5.315 1.743 -1.804 1.00 0.00 H new ATOM 0 HD12 ILE A 59 3.582 1.353 -1.702 1.00 0.00 H new ATOM 0 HD13 ILE A 59 4.099 3.001 -2.132 1.00 0.00 H new ATOM 874 N VAL A 60 1.697 5.575 1.574 1.00 0.00 N ATOM 875 CA VAL A 60 0.672 6.204 2.395 1.00 0.00 C ATOM 876 C VAL A 60 -0.062 7.297 1.617 1.00 0.00 C ATOM 877 O VAL A 60 -1.285 7.262 1.483 1.00 0.00 O ATOM 878 CB VAL A 60 1.295 6.808 3.678 1.00 0.00 C ATOM 879 CG1 VAL A 60 0.240 7.415 4.576 1.00 0.00 C ATOM 880 CG2 VAL A 60 2.072 5.756 4.447 1.00 0.00 C ATOM 0 H VAL A 60 2.634 5.618 1.976 1.00 0.00 H new ATOM 0 HA VAL A 60 -0.046 5.433 2.675 1.00 0.00 H new ATOM 0 HB VAL A 60 1.976 7.598 3.363 1.00 0.00 H new ATOM 0 HG11 VAL A 60 0.714 7.829 5.466 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.281 8.208 4.040 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.474 6.646 4.870 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.500 6.203 5.344 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.402 4.944 4.731 1.00 0.00 H new ATOM 0 HG23 VAL A 60 2.872 5.364 3.820 1.00 0.00 H new ATOM 890 N ALA A 61 0.698 8.241 1.077 1.00 0.00 N ATOM 891 CA ALA A 61 0.122 9.384 0.381 1.00 0.00 C ATOM 892 C ALA A 61 -0.649 8.959 -0.866 1.00 0.00 C ATOM 893 O ALA A 61 -1.758 9.446 -1.104 1.00 0.00 O ATOM 894 CB ALA A 61 1.205 10.391 0.020 1.00 0.00 C ATOM 0 H ALA A 61 1.718 8.237 1.108 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.587 9.857 1.060 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.756 11.238 -0.499 1.00 0.00 H new ATOM 0 HB2 ALA A 61 1.694 10.741 0.929 1.00 0.00 H new ATOM 0 HB3 ALA A 61 1.941 9.917 -0.629 1.00 0.00 H new ATOM 900 N VAL A 62 -0.078 8.047 -1.650 1.00 0.00 N ATOM 901 CA VAL A 62 -0.721 7.606 -2.883 1.00 0.00 C ATOM 902 C VAL A 62 -2.028 6.877 -2.576 1.00 0.00 C ATOM 903 O VAL A 62 -2.981 6.929 -3.355 1.00 0.00 O ATOM 904 CB VAL A 62 0.207 6.710 -3.737 1.00 0.00 C ATOM 905 CG1 VAL A 62 0.421 5.353 -3.097 1.00 0.00 C ATOM 906 CG2 VAL A 62 -0.331 6.567 -5.153 1.00 0.00 C ATOM 0 H VAL A 62 0.820 7.603 -1.455 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.940 8.499 -3.468 1.00 0.00 H new ATOM 0 HB VAL A 62 1.179 7.201 -3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.078 4.753 -3.727 1.00 0.00 H new ATOM 0 HG12 VAL A 62 0.877 5.482 -2.115 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.538 4.847 -2.988 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.338 5.933 -5.734 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.323 6.115 -5.122 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.395 7.550 -5.619 1.00 0.00 H new ATOM 916 N ILE A 63 -2.063 6.198 -1.434 1.00 0.00 N ATOM 917 CA ILE A 63 -3.280 5.548 -0.960 1.00 0.00 C ATOM 918 C ILE A 63 -4.310 6.577 -0.504 1.00 0.00 C ATOM 919 O ILE A 63 -5.433 6.601 -0.999 1.00 0.00 O ATOM 920 CB ILE A 63 -3.001 4.563 0.201 1.00 0.00 C ATOM 921 CG1 ILE A 63 -2.183 3.368 -0.289 1.00 0.00 C ATOM 922 CG2 ILE A 63 -4.307 4.092 0.829 1.00 0.00 C ATOM 923 CD1 ILE A 63 -1.843 2.379 0.807 1.00 0.00 C ATOM 0 H ILE A 63 -1.259 6.083 -0.817 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.676 4.984 -1.804 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.421 5.087 0.961 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.740 2.853 -1.072 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -1.259 3.730 -0.740 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -4.091 3.400 1.643 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.854 4.951 1.218 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.912 3.588 0.076 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -1.262 1.557 0.388 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.259 2.879 1.580 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.763 1.988 1.243 1.00 0.00 H new ATOM 935 N GLU A 64 -3.914 7.436 0.428 1.00 0.00 N ATOM 936 CA GLU A 64 -4.841 8.378 1.053 1.00 0.00 C ATOM 937 C GLU A 64 -5.490 9.304 0.029 1.00 0.00 C ATOM 938 O GLU A 64 -6.658 9.669 0.171 1.00 0.00 O ATOM 939 CB GLU A 64 -4.127 9.210 2.115 1.00 0.00 C ATOM 940 CG GLU A 64 -3.483 8.380 3.211 1.00 0.00 C ATOM 941 CD GLU A 64 -2.917 9.233 4.320 1.00 0.00 C ATOM 942 OE1 GLU A 64 -2.056 10.091 4.036 1.00 0.00 O ATOM 943 OE2 GLU A 64 -3.338 9.057 5.482 1.00 0.00 O ATOM 0 H GLU A 64 -2.955 7.501 0.770 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.628 7.787 1.522 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.360 9.817 1.633 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.842 9.898 2.566 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.222 7.694 3.625 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.687 7.771 2.782 1.00 0.00 H new ATOM 950 N ASP A 65 -4.737 9.659 -1.005 1.00 0.00 N ATOM 951 CA ASP A 65 -5.224 10.560 -2.049 1.00 0.00 C ATOM 952 C ASP A 65 -6.435 9.980 -2.776 1.00 0.00 C ATOM 953 O ASP A 65 -7.271 10.717 -3.296 1.00 0.00 O ATOM 954 CB ASP A 65 -4.106 10.856 -3.050 1.00 0.00 C ATOM 955 CG ASP A 65 -4.545 11.804 -4.148 1.00 0.00 C ATOM 956 OD1 ASP A 65 -4.530 13.029 -3.920 1.00 0.00 O ATOM 957 OD2 ASP A 65 -4.899 11.329 -5.248 1.00 0.00 O ATOM 0 H ASP A 65 -3.780 9.335 -1.146 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.537 11.487 -1.568 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -3.255 11.286 -2.522 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -3.765 9.922 -3.496 1.00 0.00 H new ATOM 962 N GLN A 66 -6.545 8.656 -2.781 1.00 0.00 N ATOM 963 CA GLN A 66 -7.642 7.976 -3.470 1.00 0.00 C ATOM 964 C GLN A 66 -8.943 8.117 -2.686 1.00 0.00 C ATOM 965 O GLN A 66 -10.020 7.776 -3.177 1.00 0.00 O ATOM 966 CB GLN A 66 -7.317 6.494 -3.642 1.00 0.00 C ATOM 967 CG GLN A 66 -5.920 6.235 -4.160 1.00 0.00 C ATOM 968 CD GLN A 66 -5.548 4.771 -4.105 1.00 0.00 C ATOM 969 OE1 GLN A 66 -6.389 3.891 -4.269 1.00 0.00 O ATOM 970 NE2 GLN A 66 -4.285 4.502 -3.833 1.00 0.00 N ATOM 0 H GLN A 66 -5.888 8.029 -2.316 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.765 8.440 -4.449 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -7.439 5.991 -2.683 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.038 6.050 -4.329 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.846 6.588 -5.189 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -5.205 6.811 -3.573 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -3.618 5.263 -3.704 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -3.976 3.533 -3.752 1.00 0.00 H new ATOM 979 N GLY A 67 -8.835 8.626 -1.467 1.00 0.00 N ATOM 980 CA GLY A 67 -9.992 8.745 -0.606 1.00 0.00 C ATOM 981 C GLY A 67 -9.905 7.822 0.590 1.00 0.00 C ATOM 982 O GLY A 67 -10.911 7.277 1.040 1.00 0.00 O ATOM 0 H GLY A 67 -7.962 8.960 -1.058 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -10.084 9.775 -0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -10.893 8.517 -1.176 1.00 0.00 H new ATOM 986 N TYR A 68 -8.697 7.644 1.105 1.00 0.00 N ATOM 987 CA TYR A 68 -8.472 6.756 2.238 1.00 0.00 C ATOM 988 C TYR A 68 -7.760 7.492 3.362 1.00 0.00 C ATOM 989 O TYR A 68 -7.327 8.634 3.199 1.00 0.00 O ATOM 990 CB TYR A 68 -7.628 5.542 1.830 1.00 0.00 C ATOM 991 CG TYR A 68 -8.234 4.689 0.736 1.00 0.00 C ATOM 992 CD1 TYR A 68 -9.340 3.889 0.982 1.00 0.00 C ATOM 993 CD2 TYR A 68 -7.692 4.680 -0.540 1.00 0.00 C ATOM 994 CE1 TYR A 68 -9.886 3.105 -0.016 1.00 0.00 C ATOM 995 CE2 TYR A 68 -8.230 3.897 -1.540 1.00 0.00 C ATOM 996 CZ TYR A 68 -9.328 3.114 -1.274 1.00 0.00 C ATOM 997 OH TYR A 68 -9.865 2.331 -2.267 1.00 0.00 O ATOM 0 H TYR A 68 -7.856 8.103 0.756 1.00 0.00 H new ATOM 0 HA TYR A 68 -9.448 6.415 2.582 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.650 5.891 1.500 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -7.464 4.919 2.709 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -9.781 3.879 1.968 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -6.832 5.298 -0.755 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -10.748 2.487 0.190 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -7.791 3.899 -2.527 1.00 0.00 H new ATOM 0 HH TYR A 68 -9.354 2.455 -3.094 1.00 0.00 H new ATOM 1007 N ASP A 69 -7.654 6.830 4.501 1.00 0.00 N ATOM 1008 CA ASP A 69 -6.895 7.340 5.632 1.00 0.00 C ATOM 1009 C ASP A 69 -6.027 6.229 6.203 1.00 0.00 C ATOM 1010 O ASP A 69 -6.535 5.173 6.584 1.00 0.00 O ATOM 1011 CB ASP A 69 -7.839 7.878 6.707 1.00 0.00 C ATOM 1012 CG ASP A 69 -7.117 8.302 7.972 1.00 0.00 C ATOM 1013 OD1 ASP A 69 -6.454 9.360 7.963 1.00 0.00 O ATOM 1014 OD2 ASP A 69 -7.225 7.587 8.989 1.00 0.00 O ATOM 0 H ASP A 69 -8.091 5.924 4.669 1.00 0.00 H new ATOM 0 HA ASP A 69 -6.257 8.157 5.295 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -8.389 8.730 6.306 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -8.574 7.112 6.954 1.00 0.00 H new ATOM 1019 N VAL A 70 -4.720 6.451 6.230 1.00 0.00 N ATOM 1020 CA VAL A 70 -3.789 5.437 6.707 1.00 0.00 C ATOM 1021 C VAL A 70 -3.025 5.952 7.919 1.00 0.00 C ATOM 1022 O VAL A 70 -2.502 7.069 7.908 1.00 0.00 O ATOM 1023 CB VAL A 70 -2.789 5.014 5.605 1.00 0.00 C ATOM 1024 CG1 VAL A 70 -1.934 3.840 6.066 1.00 0.00 C ATOM 1025 CG2 VAL A 70 -3.520 4.666 4.316 1.00 0.00 C ATOM 0 H VAL A 70 -4.281 7.321 5.928 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.375 4.562 6.987 1.00 0.00 H new ATOM 0 HB VAL A 70 -2.130 5.860 5.409 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -1.240 3.562 5.273 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -1.373 4.126 6.956 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -2.577 2.991 6.299 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -2.797 4.372 3.556 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -4.209 3.842 4.500 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -4.078 5.535 3.968 1.00 0.00 H new