USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 435 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 5 HIS : no HD1:sc= -1.15 K(o=-3,f=-5.8!) USER MOD Set 1.2: A 73 ASN : amide:sc= -1.87 K(o=-3,f=-15!) USER MOD Set 2.1: A 33 TYR OH : rot 141:sc= -0.352 USER MOD Set 2.2: A 63 THR OG1 : rot 171:sc= 0.224 USER MOD Set 3.1: A 32 THR OG1 : rot 180:sc= 0.516 USER MOD Set 3.2: A 62 SER OG : rot 135:sc= 0.203 USER MOD Set 4.1: A 35 THR OG1 : rot 131:sc= 0.532 USER MOD Set 4.2: A 37 THR OG1 : rot 180:sc= 0.221 USER MOD Set 5.1: A 28 MET CE :methyl 159:sc= -0.0409 (180deg=0) USER MOD Set 5.2: A 30 THR OG1 : rot 180:sc=-0.000617 USER MOD Set 5.3: A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.0508 X(o=-0.051,f=-0.085) USER MOD Single : A 13 ASN : amide:sc= -0.152 K(o=-0.15,f=0.42) USER MOD Single : A 16 ASN : amide:sc=-0.00892 X(o=-0.0089,f=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -160:sc= -2.27 (180deg=-3.53!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 90:sc= -1.11 USER MOD Single : A 34 TYR OH : rot 30:sc= -0.743 USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= -0.779 USER MOD Single : A 43 LYS NZ :NH3+ -173:sc= 0.796 (180deg=0.69) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -1.96 X(o=-2,f=-1.5) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LEU A 2 0.729 -5.200 -1.689 1.00 11.53 N ATOM 19 CA LEU A 2 2.059 -5.647 -1.290 1.00 32.24 C ATOM 20 C LEU A 2 3.128 -4.665 -1.759 1.00 74.53 C ATOM 21 O LEU A 2 2.978 -4.020 -2.797 1.00 4.53 O ATOM 22 CB LEU A 2 2.342 -7.038 -1.859 1.00 23.42 C ATOM 23 CG LEU A 2 3.695 -7.650 -1.493 1.00 31.41 C ATOM 24 CD1 LEU A 2 3.674 -8.176 -0.066 1.00 64.20 C ATOM 25 CD2 LEU A 2 4.059 -8.761 -2.467 1.00 71.23 C ATOM 0 HA LEU A 2 2.089 -5.693 -0.201 1.00 32.24 H new ATOM 0 HB2 LEU A 2 1.557 -7.714 -1.521 1.00 23.42 H new ATOM 0 HB3 LEU A 2 2.271 -6.986 -2.945 1.00 23.42 H new ATOM 0 HG LEU A 2 4.455 -6.871 -1.561 1.00 31.41 H new ATOM 0 HD11 LEU A 2 4.645 -8.608 0.177 1.00 64.20 H new ATOM 0 HD12 LEU A 2 3.459 -7.357 0.621 1.00 64.20 H new ATOM 0 HD13 LEU A 2 2.903 -8.941 0.029 1.00 64.20 H new ATOM 0 HD21 LEU A 2 5.025 -9.185 -2.191 1.00 71.23 H new ATOM 0 HD22 LEU A 2 3.297 -9.540 -2.432 1.00 71.23 H new ATOM 0 HD23 LEU A 2 4.116 -8.355 -3.477 1.00 71.23 H new ATOM 37 N ASP A 3 4.206 -4.560 -0.990 1.00 73.33 N ATOM 38 CA ASP A 3 5.302 -3.660 -1.329 1.00 53.02 C ATOM 39 C ASP A 3 6.582 -4.442 -1.607 1.00 34.35 C ATOM 40 O ASP A 3 6.965 -5.321 -0.833 1.00 41.52 O ATOM 41 CB ASP A 3 5.536 -2.659 -0.197 1.00 3.11 C ATOM 42 CG ASP A 3 4.242 -2.179 0.429 1.00 54.43 C ATOM 43 OD1 ASP A 3 3.604 -2.970 1.154 1.00 70.33 O ATOM 44 OD2 ASP A 3 3.865 -1.011 0.193 1.00 64.24 O ATOM 0 H ASP A 3 4.344 -5.087 -0.128 1.00 73.33 H new ATOM 0 HA ASP A 3 5.027 -3.117 -2.233 1.00 53.02 H new ATOM 0 HB2 ASP A 3 6.157 -3.121 0.570 1.00 3.11 H new ATOM 0 HB3 ASP A 3 6.089 -1.802 -0.582 1.00 3.11 H new ATOM 49 N CYS A 4 7.238 -4.119 -2.715 1.00 43.44 N ATOM 50 CA CYS A 4 8.474 -4.791 -3.097 1.00 22.22 C ATOM 51 C CYS A 4 9.479 -3.797 -3.672 1.00 61.33 C ATOM 52 O CYS A 4 9.132 -2.658 -3.987 1.00 30.43 O ATOM 53 CB CYS A 4 8.186 -5.892 -4.120 1.00 11.24 C ATOM 54 SG CYS A 4 6.770 -6.954 -3.689 1.00 62.42 S ATOM 0 H CYS A 4 6.934 -3.395 -3.366 1.00 43.44 H new ATOM 0 HA CYS A 4 8.905 -5.240 -2.202 1.00 22.22 H new ATOM 0 HB2 CYS A 4 8.000 -5.432 -5.090 1.00 11.24 H new ATOM 0 HB3 CYS A 4 9.074 -6.515 -4.228 1.00 11.24 H new ATOM 59 N HIS A 5 10.726 -4.237 -3.808 1.00 4.32 N ATOM 60 CA HIS A 5 11.782 -3.386 -4.346 1.00 61.54 C ATOM 61 C HIS A 5 11.776 -3.413 -5.872 1.00 30.22 C ATOM 62 O HIS A 5 12.077 -4.437 -6.486 1.00 44.53 O ATOM 63 CB HIS A 5 13.146 -3.837 -3.822 1.00 71.03 C ATOM 64 CG HIS A 5 13.371 -3.509 -2.378 1.00 50.24 C ATOM 65 ND1 HIS A 5 13.700 -2.245 -1.936 1.00 55.43 N ATOM 66 CD2 HIS A 5 13.311 -4.288 -1.274 1.00 24.45 C ATOM 67 CE1 HIS A 5 13.834 -2.261 -0.622 1.00 70.32 C ATOM 68 NE2 HIS A 5 13.603 -3.490 -0.195 1.00 42.33 N ATOM 0 H HIS A 5 11.030 -5.177 -3.553 1.00 4.32 H new ATOM 0 HA HIS A 5 11.595 -2.364 -4.017 1.00 61.54 H new ATOM 0 HB2 HIS A 5 13.241 -4.914 -3.961 1.00 71.03 H new ATOM 0 HB3 HIS A 5 13.928 -3.368 -4.419 1.00 71.03 H new ATOM 0 HD2 HIS A 5 13.077 -5.342 -1.246 1.00 24.45 H new ATOM 0 HE1 HIS A 5 14.089 -1.414 -0.002 1.00 70.32 H new ATOM 0 HE2 HIS A 5 13.636 -3.796 0.777 1.00 42.33 H new ATOM 76 N VAL A 6 11.430 -2.282 -6.477 1.00 51.44 N ATOM 77 CA VAL A 6 11.385 -2.175 -7.931 1.00 32.12 C ATOM 78 C VAL A 6 12.521 -1.304 -8.454 1.00 3.24 C ATOM 79 O VAL A 6 12.474 -0.077 -8.356 1.00 33.34 O ATOM 80 CB VAL A 6 10.043 -1.590 -8.409 1.00 75.53 C ATOM 81 CG1 VAL A 6 10.017 -1.484 -9.926 1.00 74.45 C ATOM 82 CG2 VAL A 6 8.883 -2.437 -7.906 1.00 24.30 C ATOM 0 H VAL A 6 11.177 -1.426 -5.983 1.00 51.44 H new ATOM 0 HA VAL A 6 11.494 -3.185 -8.326 1.00 32.12 H new ATOM 0 HB VAL A 6 9.936 -0.587 -7.996 1.00 75.53 H new ATOM 0 HG11 VAL A 6 9.061 -1.069 -10.245 1.00 74.45 H new ATOM 0 HG12 VAL A 6 10.825 -0.833 -10.259 1.00 74.45 H new ATOM 0 HG13 VAL A 6 10.146 -2.475 -10.362 1.00 74.45 H new ATOM 0 HG21 VAL A 6 7.943 -2.009 -8.253 1.00 24.30 H new ATOM 0 HG22 VAL A 6 8.982 -3.453 -8.288 1.00 24.30 H new ATOM 0 HG23 VAL A 6 8.892 -2.456 -6.816 1.00 24.30 H new ATOM 92 N CYS A 7 13.543 -1.945 -9.010 1.00 63.31 N ATOM 93 CA CYS A 7 14.694 -1.230 -9.549 1.00 75.04 C ATOM 94 C CYS A 7 15.668 -2.194 -10.220 1.00 71.02 C ATOM 95 O CYS A 7 15.550 -3.411 -10.078 1.00 50.33 O ATOM 96 CB CYS A 7 15.407 -0.458 -8.438 1.00 50.51 C ATOM 97 SG CYS A 7 16.102 -1.514 -7.126 1.00 51.45 S ATOM 0 H CYS A 7 13.598 -2.960 -9.099 1.00 63.31 H new ATOM 0 HA CYS A 7 14.334 -0.525 -10.298 1.00 75.04 H new ATOM 0 HB2 CYS A 7 16.211 0.132 -8.878 1.00 50.51 H new ATOM 0 HB3 CYS A 7 14.704 0.245 -7.990 1.00 50.51 H new ATOM 102 N ALA A 8 16.630 -1.641 -10.951 1.00 3.31 N ATOM 103 CA ALA A 8 17.626 -2.450 -11.642 1.00 23.34 C ATOM 104 C ALA A 8 18.999 -1.788 -11.597 1.00 1.12 C ATOM 105 O ALA A 8 19.143 -0.612 -11.933 1.00 30.05 O ATOM 106 CB ALA A 8 17.202 -2.693 -13.082 1.00 60.24 C ATOM 0 H ALA A 8 16.741 -0.635 -11.080 1.00 3.31 H new ATOM 0 HA ALA A 8 17.698 -3.409 -11.129 1.00 23.34 H new ATOM 0 HB1 ALA A 8 17.955 -3.299 -13.586 1.00 60.24 H new ATOM 0 HB2 ALA A 8 16.246 -3.217 -13.096 1.00 60.24 H new ATOM 0 HB3 ALA A 8 17.100 -1.738 -13.597 1.00 60.24 H new ATOM 112 N TYR A 9 20.005 -2.549 -11.180 1.00 34.11 N ATOM 113 CA TYR A 9 21.366 -2.035 -11.088 1.00 52.42 C ATOM 114 C TYR A 9 22.381 -3.112 -11.455 1.00 64.23 C ATOM 115 O TYR A 9 22.169 -4.296 -11.195 1.00 53.41 O ATOM 116 CB TYR A 9 21.643 -1.516 -9.676 1.00 64.12 C ATOM 117 CG TYR A 9 23.028 -0.932 -9.507 1.00 54.41 C ATOM 118 CD1 TYR A 9 23.403 0.223 -10.183 1.00 71.34 C ATOM 119 CD2 TYR A 9 23.960 -1.534 -8.672 1.00 4.10 C ATOM 120 CE1 TYR A 9 24.667 0.760 -10.033 1.00 14.14 C ATOM 121 CE2 TYR A 9 25.226 -1.003 -8.514 1.00 12.20 C ATOM 122 CZ TYR A 9 25.574 0.144 -9.196 1.00 42.05 C ATOM 123 OH TYR A 9 26.834 0.675 -9.043 1.00 3.41 O ATOM 0 H TYR A 9 19.903 -3.525 -10.900 1.00 34.11 H new ATOM 0 HA TYR A 9 21.465 -1.212 -11.796 1.00 52.42 H new ATOM 0 HB2 TYR A 9 20.904 -0.755 -9.426 1.00 64.12 H new ATOM 0 HB3 TYR A 9 21.513 -2.332 -8.966 1.00 64.12 H new ATOM 0 HD1 TYR A 9 22.694 0.709 -10.837 1.00 71.34 H new ATOM 0 HD2 TYR A 9 23.691 -2.433 -8.137 1.00 4.10 H new ATOM 0 HE1 TYR A 9 24.943 1.657 -10.568 1.00 14.14 H new ATOM 0 HE2 TYR A 9 25.939 -1.483 -7.860 1.00 12.20 H new ATOM 0 HH TYR A 9 27.348 0.122 -8.419 1.00 3.41 H new ATOM 133 N ASN A 10 23.487 -2.692 -12.061 1.00 62.13 N ATOM 134 CA ASN A 10 24.537 -3.620 -12.465 1.00 23.22 C ATOM 135 C ASN A 10 25.562 -3.800 -11.349 1.00 64.22 C ATOM 136 O ASN A 10 26.728 -3.437 -11.499 1.00 3.04 O ATOM 137 CB ASN A 10 25.230 -3.119 -13.733 1.00 43.34 C ATOM 138 CG ASN A 10 24.358 -3.266 -14.965 1.00 64.54 C ATOM 139 OD1 ASN A 10 24.588 -4.142 -15.800 1.00 54.33 O ATOM 140 ND2 ASN A 10 23.352 -2.408 -15.084 1.00 71.41 N ATOM 0 H ASN A 10 23.679 -1.715 -12.283 1.00 62.13 H new ATOM 0 HA ASN A 10 24.075 -4.586 -12.670 1.00 23.22 H new ATOM 0 HB2 ASN A 10 25.501 -2.071 -13.606 1.00 43.34 H new ATOM 0 HB3 ASN A 10 26.158 -3.672 -13.880 1.00 43.34 H new ATOM 0 HD21 ASN A 10 22.732 -2.458 -15.892 1.00 71.41 H new ATOM 0 HD22 ASN A 10 23.199 -1.698 -14.367 1.00 71.41 H new ATOM 147 N GLY A 11 25.118 -4.364 -10.230 1.00 64.51 N ATOM 148 CA GLY A 11 26.009 -4.583 -9.106 1.00 23.53 C ATOM 149 C GLY A 11 25.450 -5.579 -8.108 1.00 43.43 C ATOM 150 O GLY A 11 24.848 -6.581 -8.493 1.00 31.24 O ATOM 0 H GLY A 11 24.157 -4.673 -10.082 1.00 64.51 H new ATOM 0 HA2 GLY A 11 26.971 -4.942 -9.473 1.00 23.53 H new ATOM 0 HA3 GLY A 11 26.194 -3.634 -8.603 1.00 23.53 H new ATOM 154 N ASP A 12 25.651 -5.303 -6.824 1.00 60.24 N ATOM 155 CA ASP A 12 25.163 -6.182 -5.768 1.00 70.53 C ATOM 156 C ASP A 12 23.641 -6.277 -5.800 1.00 72.23 C ATOM 157 O ASP A 12 23.081 -7.266 -6.271 1.00 35.10 O ATOM 158 CB ASP A 12 25.626 -5.678 -4.401 1.00 24.23 C ATOM 159 CG ASP A 12 27.062 -6.060 -4.099 1.00 43.11 C ATOM 160 OD1 ASP A 12 27.839 -6.251 -5.058 1.00 11.31 O ATOM 161 OD2 ASP A 12 27.409 -6.169 -2.904 1.00 42.51 O ATOM 0 H ASP A 12 26.148 -4.478 -6.490 1.00 60.24 H new ATOM 0 HA ASP A 12 25.575 -7.177 -5.938 1.00 70.53 H new ATOM 0 HB2 ASP A 12 25.526 -4.593 -4.364 1.00 24.23 H new ATOM 0 HB3 ASP A 12 24.975 -6.085 -3.627 1.00 24.23 H new ATOM 166 N ASN A 13 22.978 -5.242 -5.295 1.00 52.01 N ATOM 167 CA ASN A 13 21.520 -5.209 -5.264 1.00 60.33 C ATOM 168 C ASN A 13 21.014 -3.807 -4.938 1.00 61.43 C ATOM 169 O ASN A 13 21.335 -3.248 -3.889 1.00 50.13 O ATOM 170 CB ASN A 13 20.988 -6.208 -4.234 1.00 44.11 C ATOM 171 CG ASN A 13 21.962 -6.437 -3.094 1.00 45.45 C ATOM 172 OD1 ASN A 13 22.412 -5.490 -2.448 1.00 34.23 O ATOM 173 ND2 ASN A 13 22.294 -7.698 -2.844 1.00 12.13 N ATOM 0 H ASN A 13 23.427 -4.415 -4.902 1.00 52.01 H new ATOM 0 HA ASN A 13 21.154 -5.487 -6.252 1.00 60.33 H new ATOM 0 HB2 ASN A 13 20.043 -5.843 -3.833 1.00 44.11 H new ATOM 0 HB3 ASN A 13 20.780 -7.158 -4.727 1.00 44.11 H new ATOM 0 HD21 ASN A 13 22.947 -7.914 -2.091 1.00 12.13 H new ATOM 0 HD22 ASN A 13 21.896 -8.451 -3.405 1.00 12.13 H new ATOM 180 N CYS A 14 20.221 -3.245 -5.844 1.00 32.20 N ATOM 181 CA CYS A 14 19.669 -1.909 -5.654 1.00 64.13 C ATOM 182 C CYS A 14 18.511 -1.935 -4.661 1.00 40.41 C ATOM 183 O CYS A 14 17.893 -2.976 -4.439 1.00 14.34 O ATOM 184 CB CYS A 14 19.197 -1.335 -6.991 1.00 74.14 C ATOM 185 SG CYS A 14 17.834 -2.268 -7.761 1.00 0.13 S ATOM 0 H CYS A 14 19.946 -3.694 -6.717 1.00 32.20 H new ATOM 0 HA CYS A 14 20.456 -1.272 -5.250 1.00 64.13 H new ATOM 0 HB2 CYS A 14 18.877 -0.304 -6.839 1.00 74.14 H new ATOM 0 HB3 CYS A 14 20.040 -1.309 -7.681 1.00 74.14 H new ATOM 190 N PHE A 15 18.223 -0.781 -4.067 1.00 72.31 N ATOM 191 CA PHE A 15 17.140 -0.671 -3.097 1.00 55.32 C ATOM 192 C PHE A 15 16.137 0.399 -3.521 1.00 21.20 C ATOM 193 O PHE A 15 16.485 1.571 -3.658 1.00 71.22 O ATOM 194 CB PHE A 15 17.699 -0.341 -1.712 1.00 32.24 C ATOM 195 CG PHE A 15 18.445 -1.481 -1.080 1.00 25.11 C ATOM 196 CD1 PHE A 15 17.948 -2.773 -1.143 1.00 52.44 C ATOM 197 CD2 PHE A 15 19.645 -1.261 -0.422 1.00 50.01 C ATOM 198 CE1 PHE A 15 18.633 -3.824 -0.564 1.00 14.15 C ATOM 199 CE2 PHE A 15 20.334 -2.308 0.159 1.00 24.32 C ATOM 200 CZ PHE A 15 19.827 -3.591 0.090 1.00 60.15 C ATOM 0 H PHE A 15 18.724 0.090 -4.240 1.00 72.31 H new ATOM 0 HA PHE A 15 16.625 -1.631 -3.054 1.00 55.32 H new ATOM 0 HB2 PHE A 15 18.365 0.518 -1.793 1.00 32.24 H new ATOM 0 HB3 PHE A 15 16.878 -0.047 -1.058 1.00 32.24 H new ATOM 0 HD1 PHE A 15 17.014 -2.961 -1.651 1.00 52.44 H new ATOM 0 HD2 PHE A 15 20.046 -0.260 -0.363 1.00 50.01 H new ATOM 0 HE1 PHE A 15 18.235 -4.826 -0.623 1.00 14.15 H new ATOM 0 HE2 PHE A 15 21.269 -2.123 0.667 1.00 24.32 H new ATOM 0 HZ PHE A 15 20.363 -4.410 0.546 1.00 60.15 H new ATOM 210 N ASN A 16 14.891 -0.015 -3.727 1.00 61.12 N ATOM 211 CA ASN A 16 13.837 0.907 -4.137 1.00 25.53 C ATOM 212 C ASN A 16 12.459 0.320 -3.846 1.00 41.54 C ATOM 213 O ASN A 16 11.813 -0.270 -4.713 1.00 1.24 O ATOM 214 CB ASN A 16 13.964 1.228 -5.627 1.00 54.41 C ATOM 215 CG ASN A 16 13.031 2.343 -6.059 1.00 13.42 C ATOM 216 OD1 ASN A 16 13.394 3.519 -6.027 1.00 44.15 O ATOM 217 ND2 ASN A 16 11.820 1.978 -6.464 1.00 42.04 N ATOM 0 H ASN A 16 14.586 -0.982 -3.617 1.00 61.12 H new ATOM 0 HA ASN A 16 13.949 1.827 -3.564 1.00 25.53 H new ATOM 0 HB2 ASN A 16 14.993 1.512 -5.848 1.00 54.41 H new ATOM 0 HB3 ASN A 16 13.749 0.332 -6.209 1.00 54.41 H new ATOM 0 HD21 ASN A 16 11.148 2.684 -6.765 1.00 42.04 H new ATOM 0 HD22 ASN A 16 11.562 0.991 -6.474 1.00 42.04 H new ATOM 224 N PRO A 17 11.996 0.487 -2.599 1.00 22.24 N ATOM 225 CA PRO A 17 10.690 -0.017 -2.165 1.00 73.21 C ATOM 226 C PRO A 17 9.534 0.747 -2.801 1.00 15.13 C ATOM 227 O PRO A 17 9.382 1.950 -2.589 1.00 72.13 O ATOM 228 CB PRO A 17 10.709 0.204 -0.651 1.00 12.24 C ATOM 229 CG PRO A 17 11.667 1.326 -0.444 1.00 21.02 C ATOM 230 CD PRO A 17 12.712 1.180 -1.515 1.00 5.32 C ATOM 0 HA PRO A 17 10.537 -1.057 -2.455 1.00 73.21 H new ATOM 0 HB2 PRO A 17 9.717 0.456 -0.275 1.00 12.24 H new ATOM 0 HB3 PRO A 17 11.031 -0.694 -0.124 1.00 12.24 H new ATOM 0 HG2 PRO A 17 11.162 2.289 -0.520 1.00 21.02 H new ATOM 0 HG3 PRO A 17 12.116 1.278 0.548 1.00 21.02 H new ATOM 0 HD2 PRO A 17 13.092 2.148 -1.840 1.00 5.32 H new ATOM 0 HD3 PRO A 17 13.568 0.602 -1.165 1.00 5.32 H new ATOM 238 N MET A 18 8.721 0.041 -3.580 1.00 14.04 N ATOM 239 CA MET A 18 7.577 0.654 -4.245 1.00 14.04 C ATOM 240 C MET A 18 6.352 -0.253 -4.167 1.00 4.33 C ATOM 241 O MET A 18 6.440 -1.453 -4.426 1.00 21.14 O ATOM 242 CB MET A 18 7.911 0.955 -5.707 1.00 15.01 C ATOM 243 CG MET A 18 6.689 1.256 -6.560 1.00 12.43 C ATOM 244 SD MET A 18 5.771 2.694 -5.975 1.00 33.35 S ATOM 245 CE MET A 18 5.778 3.721 -7.442 1.00 70.50 C ATOM 0 H MET A 18 8.833 -0.956 -3.766 1.00 14.04 H new ATOM 0 HA MET A 18 7.348 1.588 -3.732 1.00 14.04 H new ATOM 0 HB2 MET A 18 8.591 1.806 -5.748 1.00 15.01 H new ATOM 0 HB3 MET A 18 8.440 0.103 -6.133 1.00 15.01 H new ATOM 0 HG2 MET A 18 7.002 1.424 -7.590 1.00 12.43 H new ATOM 0 HG3 MET A 18 6.031 0.387 -6.565 1.00 12.43 H new ATOM 0 HE1 MET A 18 5.246 4.650 -7.238 1.00 70.50 H new ATOM 0 HE2 MET A 18 6.807 3.946 -7.724 1.00 70.50 H new ATOM 0 HE3 MET A 18 5.286 3.193 -8.258 1.00 70.50 H new ATOM 255 N ARG A 19 5.212 0.329 -3.808 1.00 45.03 N ATOM 256 CA ARG A 19 3.971 -0.427 -3.695 1.00 63.40 C ATOM 257 C ARG A 19 3.462 -0.846 -5.071 1.00 63.12 C ATOM 258 O ARG A 19 3.396 -0.033 -5.994 1.00 74.50 O ATOM 259 CB ARG A 19 2.907 0.403 -2.977 1.00 15.44 C ATOM 260 CG ARG A 19 1.550 -0.278 -2.902 1.00 21.32 C ATOM 261 CD ARG A 19 1.472 -1.235 -1.722 1.00 54.22 C ATOM 262 NE ARG A 19 0.943 -0.586 -0.526 1.00 11.25 N ATOM 263 CZ ARG A 19 0.648 -1.237 0.594 1.00 12.11 C ATOM 264 NH1 ARG A 19 0.829 -2.548 0.670 1.00 63.12 N ATOM 265 NH2 ARG A 19 0.171 -0.576 1.641 1.00 34.12 N ATOM 0 H ARG A 19 5.123 1.322 -3.591 1.00 45.03 H new ATOM 0 HA ARG A 19 4.175 -1.326 -3.113 1.00 63.40 H new ATOM 0 HB2 ARG A 19 3.250 0.622 -1.966 1.00 15.44 H new ATOM 0 HB3 ARG A 19 2.797 1.358 -3.490 1.00 15.44 H new ATOM 0 HG2 ARG A 19 0.768 0.476 -2.813 1.00 21.32 H new ATOM 0 HG3 ARG A 19 1.364 -0.823 -3.827 1.00 21.32 H new ATOM 0 HD2 ARG A 19 0.839 -2.083 -1.984 1.00 54.22 H new ATOM 0 HD3 ARG A 19 2.465 -1.631 -1.510 1.00 54.22 H new ATOM 0 HE ARG A 19 0.792 0.422 -0.552 1.00 11.25 H new ATOM 0 HH11 ARG A 19 1.196 -3.060 -0.133 1.00 63.12 H new ATOM 0 HH12 ARG A 19 0.602 -3.045 1.531 1.00 63.12 H new ATOM 0 HH21 ARG A 19 0.030 0.433 1.586 1.00 34.12 H new ATOM 0 HH22 ARG A 19 -0.055 -1.077 2.500 1.00 34.12 H new ATOM 279 N CYS A 20 3.105 -2.119 -5.202 1.00 33.20 N ATOM 280 CA CYS A 20 2.603 -2.647 -6.465 1.00 34.23 C ATOM 281 C CYS A 20 1.167 -2.193 -6.712 1.00 11.02 C ATOM 282 O CYS A 20 0.434 -1.838 -5.788 1.00 41.24 O ATOM 283 CB CYS A 20 2.673 -4.176 -6.467 1.00 2.54 C ATOM 284 SG CYS A 20 4.207 -4.850 -5.751 1.00 52.12 S ATOM 0 H CYS A 20 3.154 -2.805 -4.448 1.00 33.20 H new ATOM 0 HA CYS A 20 3.231 -2.260 -7.267 1.00 34.23 H new ATOM 0 HB2 CYS A 20 1.822 -4.569 -5.911 1.00 2.54 H new ATOM 0 HB3 CYS A 20 2.576 -4.532 -7.493 1.00 2.54 H new ATOM 289 N PRO A 21 0.754 -2.204 -7.988 1.00 22.30 N ATOM 290 CA PRO A 21 -0.597 -1.798 -8.387 1.00 5.43 C ATOM 291 C PRO A 21 -1.659 -2.792 -7.932 1.00 14.45 C ATOM 292 O PRO A 21 -1.347 -3.811 -7.318 1.00 23.34 O ATOM 293 CB PRO A 21 -0.519 -1.760 -9.915 1.00 60.10 C ATOM 294 CG PRO A 21 0.577 -2.707 -10.262 1.00 65.10 C ATOM 295 CD PRO A 21 1.574 -2.616 -9.140 1.00 2.22 C ATOM 0 HA PRO A 21 -0.887 -0.848 -7.938 1.00 5.43 H new ATOM 0 HB2 PRO A 21 -1.463 -2.064 -10.367 1.00 60.10 H new ATOM 0 HB3 PRO A 21 -0.302 -0.754 -10.275 1.00 60.10 H new ATOM 0 HG2 PRO A 21 0.197 -3.723 -10.364 1.00 65.10 H new ATOM 0 HG3 PRO A 21 1.036 -2.441 -11.214 1.00 65.10 H new ATOM 0 HD2 PRO A 21 2.066 -3.572 -8.961 1.00 2.22 H new ATOM 0 HD3 PRO A 21 2.357 -1.889 -9.356 1.00 2.22 H new ATOM 303 N ALA A 22 -2.917 -2.488 -8.237 1.00 3.21 N ATOM 304 CA ALA A 22 -4.025 -3.356 -7.861 1.00 74.32 C ATOM 305 C ALA A 22 -4.147 -4.537 -8.818 1.00 63.05 C ATOM 306 O ALA A 22 -5.216 -4.793 -9.370 1.00 73.14 O ATOM 307 CB ALA A 22 -5.326 -2.567 -7.826 1.00 43.01 C ATOM 0 H ALA A 22 -3.193 -1.647 -8.744 1.00 3.21 H new ATOM 0 HA ALA A 22 -3.824 -3.749 -6.864 1.00 74.32 H new ATOM 0 HB1 ALA A 22 -6.145 -3.228 -7.544 1.00 43.01 H new ATOM 0 HB2 ALA A 22 -5.243 -1.761 -7.097 1.00 43.01 H new ATOM 0 HB3 ALA A 22 -5.523 -2.146 -8.812 1.00 43.01 H new ATOM 313 N MET A 23 -3.043 -5.252 -9.011 1.00 73.41 N ATOM 314 CA MET A 23 -3.027 -6.407 -9.902 1.00 54.20 C ATOM 315 C MET A 23 -1.892 -7.358 -9.539 1.00 24.21 C ATOM 316 O MET A 23 -2.041 -8.578 -9.617 1.00 12.34 O ATOM 317 CB MET A 23 -2.883 -5.954 -11.356 1.00 55.32 C ATOM 318 CG MET A 23 -1.806 -4.901 -11.561 1.00 20.21 C ATOM 319 SD MET A 23 -1.568 -4.479 -13.298 1.00 31.52 S ATOM 320 CE MET A 23 -0.949 -2.805 -13.158 1.00 1.32 C ATOM 0 H MET A 23 -2.149 -5.052 -8.563 1.00 73.41 H new ATOM 0 HA MET A 23 -3.972 -6.937 -9.786 1.00 54.20 H new ATOM 0 HB2 MET A 23 -2.655 -6.820 -11.977 1.00 55.32 H new ATOM 0 HB3 MET A 23 -3.838 -5.557 -11.701 1.00 55.32 H new ATOM 0 HG2 MET A 23 -2.073 -4.002 -11.006 1.00 20.21 H new ATOM 0 HG3 MET A 23 -0.865 -5.264 -11.147 1.00 20.21 H new ATOM 0 HE1 MET A 23 -1.087 -2.286 -14.106 1.00 1.32 H new ATOM 0 HE2 MET A 23 -1.495 -2.280 -12.374 1.00 1.32 H new ATOM 0 HE3 MET A 23 0.112 -2.829 -12.908 1.00 1.32 H new ATOM 330 N VAL A 24 -0.756 -6.793 -9.143 1.00 2.35 N ATOM 331 CA VAL A 24 0.405 -7.591 -8.767 1.00 1.13 C ATOM 332 C VAL A 24 0.308 -8.054 -7.318 1.00 34.25 C ATOM 333 O VAL A 24 -0.180 -7.326 -6.454 1.00 4.42 O ATOM 334 CB VAL A 24 1.714 -6.801 -8.955 1.00 11.03 C ATOM 335 CG1 VAL A 24 2.851 -7.461 -8.189 1.00 54.20 C ATOM 336 CG2 VAL A 24 2.055 -6.680 -10.432 1.00 41.12 C ATOM 0 H VAL A 24 -0.615 -5.785 -9.074 1.00 2.35 H new ATOM 0 HA VAL A 24 0.417 -8.461 -9.423 1.00 1.13 H new ATOM 0 HB VAL A 24 1.573 -5.797 -8.555 1.00 11.03 H new ATOM 0 HG11 VAL A 24 3.767 -6.889 -8.334 1.00 54.20 H new ATOM 0 HG12 VAL A 24 2.606 -7.491 -7.127 1.00 54.20 H new ATOM 0 HG13 VAL A 24 2.996 -8.477 -8.556 1.00 54.20 H new ATOM 0 HG21 VAL A 24 2.983 -6.119 -10.547 1.00 41.12 H new ATOM 0 HG22 VAL A 24 2.177 -7.675 -10.860 1.00 41.12 H new ATOM 0 HG23 VAL A 24 1.250 -6.159 -10.950 1.00 41.12 H new ATOM 346 N ALA A 25 0.775 -9.271 -7.058 1.00 41.04 N ATOM 347 CA ALA A 25 0.743 -9.831 -5.713 1.00 61.11 C ATOM 348 C ALA A 25 1.963 -10.710 -5.455 1.00 54.41 C ATOM 349 O ALA A 25 1.887 -11.692 -4.717 1.00 10.03 O ATOM 350 CB ALA A 25 -0.537 -10.626 -5.503 1.00 22.51 C ATOM 0 H ALA A 25 1.180 -9.888 -7.762 1.00 41.04 H new ATOM 0 HA ALA A 25 0.766 -9.006 -5.002 1.00 61.11 H new ATOM 0 HB1 ALA A 25 -0.548 -11.039 -4.494 1.00 22.51 H new ATOM 0 HB2 ALA A 25 -1.398 -9.971 -5.636 1.00 22.51 H new ATOM 0 HB3 ALA A 25 -0.584 -11.439 -6.228 1.00 22.51 H new ATOM 356 N TYR A 26 3.085 -10.350 -6.068 1.00 72.31 N ATOM 357 CA TYR A 26 4.320 -11.108 -5.907 1.00 60.20 C ATOM 358 C TYR A 26 5.530 -10.270 -6.308 1.00 11.43 C ATOM 359 O TYR A 26 5.445 -9.418 -7.193 1.00 75.22 O ATOM 360 CB TYR A 26 4.272 -12.387 -6.745 1.00 54.22 C ATOM 361 CG TYR A 26 3.661 -13.564 -6.019 1.00 22.11 C ATOM 362 CD1 TYR A 26 4.357 -14.220 -5.011 1.00 63.52 C ATOM 363 CD2 TYR A 26 2.389 -14.021 -6.341 1.00 2.12 C ATOM 364 CE1 TYR A 26 3.804 -15.297 -4.345 1.00 61.02 C ATOM 365 CE2 TYR A 26 1.828 -15.096 -5.679 1.00 55.32 C ATOM 366 CZ TYR A 26 2.539 -15.731 -4.682 1.00 51.55 C ATOM 367 OH TYR A 26 1.983 -16.802 -4.022 1.00 64.41 O ATOM 0 H TYR A 26 3.165 -9.538 -6.681 1.00 72.31 H new ATOM 0 HA TYR A 26 4.417 -11.374 -4.855 1.00 60.20 H new ATOM 0 HB2 TYR A 26 3.701 -12.195 -7.653 1.00 54.22 H new ATOM 0 HB3 TYR A 26 5.284 -12.647 -7.054 1.00 54.22 H new ATOM 0 HD1 TYR A 26 5.347 -13.882 -4.743 1.00 63.52 H new ATOM 0 HD2 TYR A 26 1.829 -13.528 -7.122 1.00 2.12 H new ATOM 0 HE1 TYR A 26 4.359 -15.796 -3.565 1.00 61.02 H new ATOM 0 HE2 TYR A 26 0.837 -15.438 -5.941 1.00 55.32 H new ATOM 0 HH TYR A 26 1.088 -16.978 -4.380 1.00 64.41 H new ATOM 377 N CYS A 27 6.657 -10.517 -5.649 1.00 63.34 N ATOM 378 CA CYS A 27 7.886 -9.787 -5.935 1.00 3.01 C ATOM 379 C CYS A 27 8.860 -10.651 -6.731 1.00 51.14 C ATOM 380 O CYS A 27 9.132 -11.794 -6.367 1.00 30.41 O ATOM 381 CB CYS A 27 8.544 -9.326 -4.633 1.00 3.31 C ATOM 382 SG CYS A 27 7.364 -8.789 -3.353 1.00 24.52 S ATOM 0 H CYS A 27 6.744 -11.218 -4.913 1.00 63.34 H new ATOM 0 HA CYS A 27 7.629 -8.914 -6.535 1.00 3.01 H new ATOM 0 HB2 CYS A 27 9.149 -10.141 -4.236 1.00 3.31 H new ATOM 0 HB3 CYS A 27 9.224 -8.503 -4.854 1.00 3.31 H new ATOM 387 N MET A 28 9.381 -10.095 -7.820 1.00 61.02 N ATOM 388 CA MET A 28 10.325 -10.814 -8.668 1.00 25.05 C ATOM 389 C MET A 28 11.732 -10.243 -8.519 1.00 63.35 C ATOM 390 O MET A 28 11.912 -9.032 -8.383 1.00 75.55 O ATOM 391 CB MET A 28 9.886 -10.745 -10.131 1.00 53.52 C ATOM 392 CG MET A 28 10.841 -11.441 -11.087 1.00 20.15 C ATOM 393 SD MET A 28 10.605 -10.931 -12.800 1.00 33.32 S ATOM 394 CE MET A 28 11.889 -9.694 -12.965 1.00 12.41 C ATOM 0 H MET A 28 9.166 -9.149 -8.136 1.00 61.02 H new ATOM 0 HA MET A 28 10.339 -11.857 -8.351 1.00 25.05 H new ATOM 0 HB2 MET A 28 8.898 -11.195 -10.227 1.00 53.52 H new ATOM 0 HB3 MET A 28 9.790 -9.699 -10.424 1.00 53.52 H new ATOM 0 HG2 MET A 28 11.867 -11.229 -10.787 1.00 20.15 H new ATOM 0 HG3 MET A 28 10.703 -12.520 -11.011 1.00 20.15 H new ATOM 0 HE1 MET A 28 12.126 -9.554 -14.020 1.00 12.41 H new ATOM 0 HE2 MET A 28 11.542 -8.751 -12.543 1.00 12.41 H new ATOM 0 HE3 MET A 28 12.782 -10.023 -12.433 1.00 12.41 H new ATOM 404 N THR A 29 12.729 -11.123 -8.546 1.00 50.35 N ATOM 405 CA THR A 29 14.119 -10.706 -8.414 1.00 23.52 C ATOM 406 C THR A 29 15.030 -11.539 -9.309 1.00 23.03 C ATOM 407 O THR A 29 15.311 -12.702 -9.017 1.00 23.01 O ATOM 408 CB THR A 29 14.604 -10.823 -6.956 1.00 62.34 C ATOM 409 OG1 THR A 29 13.821 -9.974 -6.110 1.00 44.11 O ATOM 410 CG2 THR A 29 16.073 -10.446 -6.843 1.00 4.20 C ATOM 0 H THR A 29 12.599 -12.128 -8.658 1.00 50.35 H new ATOM 0 HA THR A 29 14.167 -9.662 -8.723 1.00 23.52 H new ATOM 0 HB THR A 29 14.486 -11.859 -6.639 1.00 62.34 H new ATOM 0 HG1 THR A 29 13.046 -10.471 -5.775 1.00 44.11 H new ATOM 0 HG21 THR A 29 16.393 -10.536 -5.805 1.00 4.20 H new ATOM 0 HG22 THR A 29 16.669 -11.113 -7.466 1.00 4.20 H new ATOM 0 HG23 THR A 29 16.212 -9.418 -7.177 1.00 4.20 H new ATOM 418 N THR A 30 15.491 -10.937 -10.401 1.00 12.32 N ATOM 419 CA THR A 30 16.370 -11.623 -11.339 1.00 0.21 C ATOM 420 C THR A 30 17.814 -11.164 -11.175 1.00 4.20 C ATOM 421 O THR A 30 18.212 -10.130 -11.712 1.00 13.43 O ATOM 422 CB THR A 30 15.931 -11.387 -12.796 1.00 54.43 C ATOM 423 OG1 THR A 30 14.562 -11.774 -12.964 1.00 42.42 O ATOM 424 CG2 THR A 30 16.807 -12.173 -13.760 1.00 0.52 C ATOM 0 H THR A 30 15.270 -9.975 -10.657 1.00 12.32 H new ATOM 0 HA THR A 30 16.302 -12.688 -11.115 1.00 0.21 H new ATOM 0 HB THR A 30 16.038 -10.325 -13.017 1.00 54.43 H new ATOM 0 HG1 THR A 30 14.290 -11.619 -13.893 1.00 42.42 H new ATOM 0 HG21 THR A 30 16.477 -11.990 -14.783 1.00 0.52 H new ATOM 0 HG22 THR A 30 17.844 -11.856 -13.651 1.00 0.52 H new ATOM 0 HG23 THR A 30 16.728 -13.237 -13.538 1.00 0.52 H new ATOM 432 N ARG A 31 18.596 -11.939 -10.431 1.00 20.52 N ATOM 433 CA ARG A 31 19.997 -11.612 -10.196 1.00 41.51 C ATOM 434 C ARG A 31 20.902 -12.372 -11.161 1.00 4.30 C ATOM 435 O ARG A 31 21.214 -13.544 -10.945 1.00 53.45 O ATOM 436 CB ARG A 31 20.384 -11.938 -8.753 1.00 3.45 C ATOM 437 CG ARG A 31 19.833 -13.265 -8.259 1.00 34.11 C ATOM 438 CD ARG A 31 20.184 -13.506 -6.799 1.00 54.11 C ATOM 439 NE ARG A 31 19.434 -12.629 -5.904 1.00 12.21 N ATOM 440 CZ ARG A 31 19.281 -12.861 -4.605 1.00 23.20 C ATOM 441 NH1 ARG A 31 19.824 -13.937 -4.052 1.00 62.24 N ATOM 442 NH2 ARG A 31 18.585 -12.016 -3.856 1.00 12.12 N ATOM 0 H ARG A 31 18.283 -12.799 -9.980 1.00 20.52 H new ATOM 0 HA ARG A 31 20.128 -10.544 -10.367 1.00 41.51 H new ATOM 0 HB2 ARG A 31 21.471 -11.953 -8.672 1.00 3.45 H new ATOM 0 HB3 ARG A 31 20.027 -11.141 -8.101 1.00 3.45 H new ATOM 0 HG2 ARG A 31 18.750 -13.278 -8.381 1.00 34.11 H new ATOM 0 HG3 ARG A 31 20.232 -14.075 -8.869 1.00 34.11 H new ATOM 0 HD2 ARG A 31 19.979 -14.546 -6.544 1.00 54.11 H new ATOM 0 HD3 ARG A 31 21.252 -13.346 -6.652 1.00 54.11 H new ATOM 0 HE ARG A 31 19.004 -11.792 -6.298 1.00 12.21 H new ATOM 0 HH11 ARG A 31 20.361 -14.589 -4.624 1.00 62.24 H new ATOM 0 HH12 ARG A 31 19.705 -14.113 -3.054 1.00 62.24 H new ATOM 0 HH21 ARG A 31 18.166 -11.187 -4.277 1.00 12.12 H new ATOM 0 HH22 ARG A 31 18.468 -12.195 -2.859 1.00 12.12 H new ATOM 456 N THR A 32 21.322 -11.697 -12.227 1.00 0.11 N ATOM 457 CA THR A 32 22.190 -12.308 -13.226 1.00 33.24 C ATOM 458 C THR A 32 23.657 -12.177 -12.834 1.00 11.42 C ATOM 459 O THR A 32 24.026 -11.293 -12.060 1.00 31.35 O ATOM 460 CB THR A 32 21.982 -11.674 -14.614 1.00 31.20 C ATOM 461 OG1 THR A 32 20.583 -11.532 -14.883 1.00 53.21 O ATOM 462 CG2 THR A 32 22.628 -12.523 -15.699 1.00 3.44 C ATOM 0 H THR A 32 21.075 -10.727 -12.420 1.00 0.11 H new ATOM 0 HA THR A 32 21.923 -13.364 -13.274 1.00 33.24 H new ATOM 0 HB THR A 32 22.453 -10.691 -14.614 1.00 31.20 H new ATOM 0 HG1 THR A 32 20.459 -11.127 -15.767 1.00 53.21 H new ATOM 0 HG21 THR A 32 22.468 -12.055 -16.670 1.00 3.44 H new ATOM 0 HG22 THR A 32 23.698 -12.605 -15.508 1.00 3.44 H new ATOM 0 HG23 THR A 32 22.181 -13.517 -15.697 1.00 3.44 H new ATOM 470 N TYR A 33 24.490 -13.059 -13.373 1.00 71.45 N ATOM 471 CA TYR A 33 25.918 -13.043 -13.079 1.00 13.45 C ATOM 472 C TYR A 33 26.739 -13.206 -14.354 1.00 23.35 C ATOM 473 O TYR A 33 26.839 -14.303 -14.905 1.00 11.30 O ATOM 474 CB TYR A 33 26.268 -14.153 -12.087 1.00 0.04 C ATOM 475 CG TYR A 33 25.243 -14.330 -10.989 1.00 71.55 C ATOM 476 CD1 TYR A 33 24.905 -13.276 -10.150 1.00 73.22 C ATOM 477 CD2 TYR A 33 24.612 -15.553 -10.793 1.00 13.31 C ATOM 478 CE1 TYR A 33 23.969 -13.434 -9.146 1.00 62.31 C ATOM 479 CE2 TYR A 33 23.674 -15.720 -9.792 1.00 52.53 C ATOM 480 CZ TYR A 33 23.356 -14.658 -8.971 1.00 45.43 C ATOM 481 OH TYR A 33 22.423 -14.819 -7.973 1.00 40.31 O ATOM 0 H TYR A 33 24.201 -13.795 -14.017 1.00 71.45 H new ATOM 0 HA TYR A 33 26.161 -12.078 -12.634 1.00 13.45 H new ATOM 0 HB2 TYR A 33 26.374 -15.093 -12.629 1.00 0.04 H new ATOM 0 HB3 TYR A 33 27.236 -13.934 -11.637 1.00 0.04 H new ATOM 0 HD1 TYR A 33 25.382 -12.316 -10.285 1.00 73.22 H new ATOM 0 HD2 TYR A 33 24.859 -16.387 -11.434 1.00 13.31 H new ATOM 0 HE1 TYR A 33 23.718 -12.604 -8.502 1.00 62.31 H new ATOM 0 HE2 TYR A 33 23.193 -16.677 -9.653 1.00 52.53 H new ATOM 0 HH TYR A 33 21.688 -15.379 -8.300 1.00 40.31 H new ATOM 491 N TYR A 34 27.327 -12.108 -14.816 1.00 33.31 N ATOM 492 CA TYR A 34 28.139 -12.128 -16.027 1.00 13.13 C ATOM 493 C TYR A 34 29.565 -12.574 -15.719 1.00 10.40 C ATOM 494 O TYR A 34 30.028 -13.603 -16.212 1.00 55.24 O ATOM 495 CB TYR A 34 28.154 -10.744 -16.678 1.00 3.01 C ATOM 496 CG TYR A 34 26.777 -10.151 -16.874 1.00 22.34 C ATOM 497 CD1 TYR A 34 25.829 -10.793 -17.660 1.00 75.41 C ATOM 498 CD2 TYR A 34 26.425 -8.949 -16.273 1.00 52.01 C ATOM 499 CE1 TYR A 34 24.569 -10.255 -17.842 1.00 62.43 C ATOM 500 CE2 TYR A 34 25.167 -8.404 -16.449 1.00 25.44 C ATOM 501 CZ TYR A 34 24.243 -9.061 -17.234 1.00 63.12 C ATOM 502 OH TYR A 34 22.990 -8.521 -17.413 1.00 23.24 O ATOM 0 H TYR A 34 27.257 -11.193 -14.370 1.00 33.31 H new ATOM 0 HA TYR A 34 27.696 -12.843 -16.720 1.00 13.13 H new ATOM 0 HB2 TYR A 34 28.747 -10.068 -16.061 1.00 3.01 H new ATOM 0 HB3 TYR A 34 28.652 -10.812 -17.645 1.00 3.01 H new ATOM 0 HD1 TYR A 34 26.081 -11.729 -18.137 1.00 75.41 H new ATOM 0 HD2 TYR A 34 27.146 -8.432 -15.658 1.00 52.01 H new ATOM 0 HE1 TYR A 34 23.844 -10.767 -18.457 1.00 62.43 H new ATOM 0 HE2 TYR A 34 24.909 -7.469 -15.974 1.00 25.44 H new ATOM 0 HH TYR A 34 22.340 -9.241 -17.553 1.00 23.24 H new ATOM 512 N THR A 35 30.259 -11.791 -14.898 1.00 53.22 N ATOM 513 CA THR A 35 31.632 -12.103 -14.524 1.00 1.44 C ATOM 514 C THR A 35 31.785 -12.178 -13.009 1.00 23.12 C ATOM 515 O THR A 35 30.958 -11.671 -12.251 1.00 71.20 O ATOM 516 CB THR A 35 32.617 -11.055 -15.076 1.00 52.22 C ATOM 517 OG1 THR A 35 32.806 -10.007 -14.118 1.00 61.43 O ATOM 518 CG2 THR A 35 32.105 -10.467 -16.383 1.00 21.52 C ATOM 0 H THR A 35 29.892 -10.936 -14.480 1.00 53.22 H new ATOM 0 HA THR A 35 31.865 -13.075 -14.959 1.00 1.44 H new ATOM 0 HB THR A 35 33.570 -11.549 -15.266 1.00 52.22 H new ATOM 0 HG1 THR A 35 33.765 -9.846 -13.995 1.00 61.43 H new ATOM 0 HG21 THR A 35 32.817 -9.730 -16.754 1.00 21.52 H new ATOM 0 HG22 THR A 35 31.990 -11.262 -17.119 1.00 21.52 H new ATOM 0 HG23 THR A 35 31.141 -9.987 -16.213 1.00 21.52 H new ATOM 526 N PRO A 36 32.869 -12.825 -12.554 1.00 72.14 N ATOM 527 CA PRO A 36 33.156 -12.981 -11.125 1.00 43.14 C ATOM 528 C PRO A 36 33.546 -11.663 -10.465 1.00 52.33 C ATOM 529 O PRO A 36 33.775 -11.605 -9.257 1.00 13.34 O ATOM 530 CB PRO A 36 34.335 -13.958 -11.105 1.00 54.21 C ATOM 531 CG PRO A 36 34.996 -13.781 -12.428 1.00 43.41 C ATOM 532 CD PRO A 36 33.897 -13.454 -13.401 1.00 11.15 C ATOM 0 HA PRO A 36 32.285 -13.330 -10.570 1.00 43.14 H new ATOM 0 HB2 PRO A 36 35.020 -13.735 -10.287 1.00 54.21 H new ATOM 0 HB3 PRO A 36 33.996 -14.985 -10.966 1.00 54.21 H new ATOM 0 HG2 PRO A 36 35.735 -12.981 -12.391 1.00 43.41 H new ATOM 0 HG3 PRO A 36 35.523 -14.688 -12.725 1.00 43.41 H new ATOM 0 HD2 PRO A 36 34.241 -12.778 -14.184 1.00 11.15 H new ATOM 0 HD3 PRO A 36 33.518 -14.349 -13.895 1.00 11.15 H new ATOM 540 N THR A 37 33.619 -10.604 -11.266 1.00 42.02 N ATOM 541 CA THR A 37 33.982 -9.286 -10.760 1.00 33.31 C ATOM 542 C THR A 37 32.890 -8.264 -11.055 1.00 70.35 C ATOM 543 O THR A 37 32.970 -7.114 -10.623 1.00 74.41 O ATOM 544 CB THR A 37 35.308 -8.795 -11.370 1.00 72.14 C ATOM 545 OG1 THR A 37 35.256 -8.894 -12.798 1.00 41.40 O ATOM 546 CG2 THR A 37 36.480 -9.608 -10.843 1.00 64.31 C ATOM 0 H THR A 37 33.431 -10.634 -12.268 1.00 42.02 H new ATOM 0 HA THR A 37 34.102 -9.384 -9.681 1.00 33.31 H new ATOM 0 HB THR A 37 35.451 -7.753 -11.083 1.00 72.14 H new ATOM 0 HG1 THR A 37 36.102 -8.579 -13.179 1.00 41.40 H new ATOM 0 HG21 THR A 37 37.406 -9.243 -11.288 1.00 64.31 H new ATOM 0 HG22 THR A 37 36.534 -9.508 -9.759 1.00 64.31 H new ATOM 0 HG23 THR A 37 36.341 -10.657 -11.104 1.00 64.31 H new ATOM 554 N ARG A 38 31.871 -8.691 -11.794 1.00 13.01 N ATOM 555 CA ARG A 38 30.763 -7.812 -12.147 1.00 53.15 C ATOM 556 C ARG A 38 29.458 -8.596 -12.249 1.00 15.14 C ATOM 557 O ARG A 38 29.421 -9.690 -12.812 1.00 2.52 O ATOM 558 CB ARG A 38 31.049 -7.104 -13.473 1.00 14.41 C ATOM 559 CG ARG A 38 31.722 -5.751 -13.308 1.00 15.33 C ATOM 560 CD ARG A 38 30.699 -4.633 -13.172 1.00 24.03 C ATOM 561 NE ARG A 38 29.978 -4.396 -14.419 1.00 43.04 N ATOM 562 CZ ARG A 38 28.993 -3.513 -14.543 1.00 25.12 C ATOM 563 NH1 ARG A 38 28.615 -2.787 -13.500 1.00 32.42 N ATOM 564 NH2 ARG A 38 28.386 -3.354 -15.711 1.00 74.45 N ATOM 0 H ARG A 38 31.790 -9.640 -12.160 1.00 13.01 H new ATOM 0 HA ARG A 38 30.658 -7.066 -11.359 1.00 53.15 H new ATOM 0 HB2 ARG A 38 31.683 -7.743 -14.087 1.00 14.41 H new ATOM 0 HB3 ARG A 38 30.112 -6.971 -14.014 1.00 14.41 H new ATOM 0 HG2 ARG A 38 32.364 -5.768 -12.427 1.00 15.33 H new ATOM 0 HG3 ARG A 38 32.364 -5.556 -14.167 1.00 15.33 H new ATOM 0 HD2 ARG A 38 29.988 -4.886 -12.385 1.00 24.03 H new ATOM 0 HD3 ARG A 38 31.203 -3.716 -12.865 1.00 24.03 H new ATOM 0 HE ARG A 38 30.245 -4.938 -15.241 1.00 43.04 H new ATOM 0 HH11 ARG A 38 29.081 -2.906 -12.600 1.00 32.42 H new ATOM 0 HH12 ARG A 38 27.859 -2.110 -13.597 1.00 32.42 H new ATOM 0 HH21 ARG A 38 28.675 -3.910 -16.516 1.00 74.45 H new ATOM 0 HH22 ARG A 38 27.630 -2.676 -15.805 1.00 74.45 H new ATOM 578 N MET A 39 28.389 -8.029 -11.699 1.00 34.12 N ATOM 579 CA MET A 39 27.081 -8.675 -11.728 1.00 25.10 C ATOM 580 C MET A 39 25.972 -7.648 -11.930 1.00 11.13 C ATOM 581 O MET A 39 26.224 -6.443 -11.954 1.00 32.05 O ATOM 582 CB MET A 39 26.844 -9.452 -10.432 1.00 33.03 C ATOM 583 CG MET A 39 26.944 -8.593 -9.181 1.00 72.34 C ATOM 584 SD MET A 39 28.612 -8.554 -8.497 1.00 74.13 S ATOM 585 CE MET A 39 28.565 -9.976 -7.409 1.00 14.10 C ATOM 0 H MET A 39 28.402 -7.124 -11.228 1.00 34.12 H new ATOM 0 HA MET A 39 27.065 -9.370 -12.568 1.00 25.10 H new ATOM 0 HB2 MET A 39 25.856 -9.912 -10.469 1.00 33.03 H new ATOM 0 HB3 MET A 39 27.570 -10.262 -10.366 1.00 33.03 H new ATOM 0 HG2 MET A 39 26.628 -7.577 -9.417 1.00 72.34 H new ATOM 0 HG3 MET A 39 26.255 -8.974 -8.427 1.00 72.34 H new ATOM 0 HE1 MET A 39 29.529 -10.085 -6.911 1.00 14.10 H new ATOM 0 HE2 MET A 39 27.784 -9.837 -6.661 1.00 14.10 H new ATOM 0 HE3 MET A 39 28.354 -10.873 -7.991 1.00 14.10 H new ATOM 595 N LYS A 40 24.743 -8.132 -12.075 1.00 0.11 N ATOM 596 CA LYS A 40 23.594 -7.257 -12.274 1.00 10.43 C ATOM 597 C LYS A 40 22.351 -7.829 -11.600 1.00 30.01 C ATOM 598 O LYS A 40 22.233 -9.041 -11.419 1.00 71.14 O ATOM 599 CB LYS A 40 23.331 -7.057 -13.768 1.00 61.41 C ATOM 600 CG LYS A 40 22.257 -6.025 -14.064 1.00 61.14 C ATOM 601 CD LYS A 40 20.884 -6.666 -14.176 1.00 13.50 C ATOM 602 CE LYS A 40 20.580 -7.087 -15.605 1.00 53.15 C ATOM 603 NZ LYS A 40 19.958 -5.983 -16.389 1.00 23.32 N ATOM 0 H LYS A 40 24.517 -9.127 -12.058 1.00 0.11 H new ATOM 0 HA LYS A 40 23.821 -6.293 -11.819 1.00 10.43 H new ATOM 0 HB2 LYS A 40 24.258 -6.754 -14.254 1.00 61.41 H new ATOM 0 HB3 LYS A 40 23.038 -8.010 -14.208 1.00 61.41 H new ATOM 0 HG2 LYS A 40 22.246 -5.274 -13.274 1.00 61.14 H new ATOM 0 HG3 LYS A 40 22.495 -5.507 -14.993 1.00 61.14 H new ATOM 0 HD2 LYS A 40 20.833 -7.536 -13.521 1.00 13.50 H new ATOM 0 HD3 LYS A 40 20.124 -5.963 -13.833 1.00 13.50 H new ATOM 0 HE2 LYS A 40 21.501 -7.405 -16.094 1.00 53.15 H new ATOM 0 HE3 LYS A 40 19.911 -7.947 -15.595 1.00 53.15 H new ATOM 0 HZ1 LYS A 40 19.766 -6.310 -17.357 1.00 23.32 H new ATOM 0 HZ2 LYS A 40 19.066 -5.696 -15.937 1.00 23.32 H new ATOM 0 HZ3 LYS A 40 20.607 -5.171 -16.420 1.00 23.32 H new ATOM 617 N VAL A 41 21.425 -6.949 -11.231 1.00 61.41 N ATOM 618 CA VAL A 41 20.190 -7.368 -10.580 1.00 15.32 C ATOM 619 C VAL A 41 18.991 -6.606 -11.134 1.00 51.10 C ATOM 620 O VAL A 41 19.109 -5.448 -11.535 1.00 5.05 O ATOM 621 CB VAL A 41 20.259 -7.155 -9.056 1.00 32.42 C ATOM 622 CG1 VAL A 41 20.514 -5.691 -8.731 1.00 71.44 C ATOM 623 CG2 VAL A 41 18.979 -7.642 -8.392 1.00 25.01 C ATOM 0 H VAL A 41 21.507 -5.942 -11.372 1.00 61.41 H new ATOM 0 HA VAL A 41 20.068 -8.431 -10.786 1.00 15.32 H new ATOM 0 HB VAL A 41 21.091 -7.739 -8.663 1.00 32.42 H new ATOM 0 HG11 VAL A 41 20.559 -5.561 -7.650 1.00 71.44 H new ATOM 0 HG12 VAL A 41 21.460 -5.379 -9.174 1.00 71.44 H new ATOM 0 HG13 VAL A 41 19.706 -5.082 -9.136 1.00 71.44 H new ATOM 0 HG21 VAL A 41 19.045 -7.484 -7.316 1.00 25.01 H new ATOM 0 HG22 VAL A 41 18.129 -7.087 -8.789 1.00 25.01 H new ATOM 0 HG23 VAL A 41 18.845 -8.704 -8.595 1.00 25.01 H new ATOM 633 N SER A 42 17.836 -7.264 -11.154 1.00 1.23 N ATOM 634 CA SER A 42 16.615 -6.650 -11.662 1.00 41.21 C ATOM 635 C SER A 42 15.405 -7.085 -10.841 1.00 24.32 C ATOM 636 O SER A 42 15.041 -8.261 -10.826 1.00 34.11 O ATOM 637 CB SER A 42 16.407 -7.019 -13.132 1.00 44.12 C ATOM 638 OG SER A 42 16.963 -8.290 -13.422 1.00 42.34 O ATOM 0 H SER A 42 17.720 -8.222 -10.824 1.00 1.23 H new ATOM 0 HA SER A 42 16.720 -5.568 -11.577 1.00 41.21 H new ATOM 0 HB2 SER A 42 15.342 -7.024 -13.362 1.00 44.12 H new ATOM 0 HB3 SER A 42 16.867 -6.263 -13.769 1.00 44.12 H new ATOM 0 HG SER A 42 16.816 -8.504 -14.367 1.00 42.34 H new ATOM 644 N LYS A 43 14.787 -6.128 -10.158 1.00 34.34 N ATOM 645 CA LYS A 43 13.617 -6.410 -9.334 1.00 12.31 C ATOM 646 C LYS A 43 12.413 -5.599 -9.803 1.00 41.03 C ATOM 647 O LYS A 43 12.555 -4.461 -10.251 1.00 25.20 O ATOM 648 CB LYS A 43 13.914 -6.097 -7.866 1.00 24.44 C ATOM 649 CG LYS A 43 15.135 -6.822 -7.325 1.00 34.23 C ATOM 650 CD LYS A 43 15.830 -6.013 -6.242 1.00 75.24 C ATOM 651 CE LYS A 43 16.902 -6.830 -5.538 1.00 42.11 C ATOM 652 NZ LYS A 43 17.396 -6.153 -4.307 1.00 33.01 N ATOM 0 H LYS A 43 15.077 -5.150 -10.158 1.00 34.34 H new ATOM 0 HA LYS A 43 13.381 -7.470 -9.433 1.00 12.31 H new ATOM 0 HB2 LYS A 43 14.061 -5.023 -7.755 1.00 24.44 H new ATOM 0 HB3 LYS A 43 13.046 -6.364 -7.263 1.00 24.44 H new ATOM 0 HG2 LYS A 43 14.836 -7.790 -6.922 1.00 34.23 H new ATOM 0 HG3 LYS A 43 15.833 -7.018 -8.139 1.00 34.23 H new ATOM 0 HD2 LYS A 43 16.280 -5.123 -6.683 1.00 75.24 H new ATOM 0 HD3 LYS A 43 15.095 -5.671 -5.514 1.00 75.24 H new ATOM 0 HE2 LYS A 43 16.500 -7.809 -5.278 1.00 42.11 H new ATOM 0 HE3 LYS A 43 17.736 -6.999 -6.219 1.00 42.11 H new ATOM 0 HZ1 LYS A 43 18.205 -6.681 -3.922 1.00 33.01 H new ATOM 0 HZ2 LYS A 43 17.694 -5.184 -4.539 1.00 33.01 H new ATOM 0 HZ3 LYS A 43 16.635 -6.121 -3.599 1.00 33.01 H new ATOM 666 N SER A 44 11.228 -6.192 -9.696 1.00 41.45 N ATOM 667 CA SER A 44 10.000 -5.525 -10.112 1.00 53.23 C ATOM 668 C SER A 44 8.775 -6.247 -9.558 1.00 43.12 C ATOM 669 O SER A 44 8.875 -7.367 -9.057 1.00 34.30 O ATOM 670 CB SER A 44 9.921 -5.461 -11.639 1.00 12.22 C ATOM 671 OG SER A 44 9.589 -6.725 -12.186 1.00 30.33 O ATOM 0 H SER A 44 11.093 -7.132 -9.325 1.00 41.45 H new ATOM 0 HA SER A 44 10.014 -4.511 -9.713 1.00 53.23 H new ATOM 0 HB2 SER A 44 9.174 -4.725 -11.937 1.00 12.22 H new ATOM 0 HB3 SER A 44 10.877 -5.127 -12.042 1.00 12.22 H new ATOM 0 HG SER A 44 9.543 -6.657 -13.163 1.00 30.33 H new ATOM 677 N CYS A 45 7.620 -5.597 -9.652 1.00 42.10 N ATOM 678 CA CYS A 45 6.375 -6.174 -9.161 1.00 20.44 C ATOM 679 C CYS A 45 5.654 -6.936 -10.269 1.00 21.30 C ATOM 680 O CYS A 45 5.314 -6.369 -11.307 1.00 60.24 O ATOM 681 CB CYS A 45 5.464 -5.078 -8.605 1.00 3.12 C ATOM 682 SG CYS A 45 5.749 -4.695 -6.847 1.00 4.31 S ATOM 0 H CYS A 45 7.521 -4.669 -10.064 1.00 42.10 H new ATOM 0 HA CYS A 45 6.619 -6.874 -8.362 1.00 20.44 H new ATOM 0 HB2 CYS A 45 5.606 -4.170 -9.191 1.00 3.12 H new ATOM 0 HB3 CYS A 45 4.426 -5.383 -8.736 1.00 3.12 H new ATOM 687 N VAL A 46 5.424 -8.225 -10.040 1.00 71.43 N ATOM 688 CA VAL A 46 4.742 -9.065 -11.018 1.00 24.52 C ATOM 689 C VAL A 46 3.675 -9.927 -10.353 1.00 22.43 C ATOM 690 O VAL A 46 3.767 -10.275 -9.175 1.00 43.51 O ATOM 691 CB VAL A 46 5.735 -9.979 -11.761 1.00 74.24 C ATOM 692 CG1 VAL A 46 6.772 -9.150 -12.503 1.00 52.20 C ATOM 693 CG2 VAL A 46 6.404 -10.940 -10.790 1.00 74.45 C ATOM 0 H VAL A 46 5.700 -8.710 -9.186 1.00 71.43 H new ATOM 0 HA VAL A 46 4.268 -8.395 -11.736 1.00 24.52 H new ATOM 0 HB VAL A 46 5.182 -10.566 -12.494 1.00 74.24 H new ATOM 0 HG11 VAL A 46 7.465 -9.813 -13.022 1.00 52.20 H new ATOM 0 HG12 VAL A 46 6.273 -8.507 -13.228 1.00 52.20 H new ATOM 0 HG13 VAL A 46 7.323 -8.535 -11.792 1.00 52.20 H new ATOM 0 HG21 VAL A 46 7.102 -11.578 -11.332 1.00 74.45 H new ATOM 0 HG22 VAL A 46 6.944 -10.373 -10.032 1.00 74.45 H new ATOM 0 HG23 VAL A 46 5.646 -11.558 -10.309 1.00 74.45 H new ATOM 703 N PRO A 47 2.637 -10.283 -11.124 1.00 14.25 N ATOM 704 CA PRO A 47 1.531 -11.110 -10.631 1.00 4.05 C ATOM 705 C PRO A 47 1.957 -12.551 -10.370 1.00 41.20 C ATOM 706 O PRO A 47 1.575 -13.148 -9.364 1.00 24.53 O ATOM 707 CB PRO A 47 0.510 -11.052 -11.769 1.00 14.32 C ATOM 708 CG PRO A 47 1.317 -10.769 -12.988 1.00 51.44 C ATOM 709 CD PRO A 47 2.462 -9.905 -12.536 1.00 14.20 C ATOM 0 HA PRO A 47 1.146 -10.750 -9.677 1.00 4.05 H new ATOM 0 HB2 PRO A 47 -0.032 -11.993 -11.863 1.00 14.32 H new ATOM 0 HB3 PRO A 47 -0.232 -10.273 -11.596 1.00 14.32 H new ATOM 0 HG2 PRO A 47 1.680 -11.693 -13.439 1.00 51.44 H new ATOM 0 HG3 PRO A 47 0.718 -10.259 -13.743 1.00 51.44 H new ATOM 0 HD2 PRO A 47 3.364 -10.096 -13.118 1.00 14.20 H new ATOM 0 HD3 PRO A 47 2.232 -8.845 -12.643 1.00 14.20 H new ATOM 717 N ARG A 48 2.750 -13.103 -11.283 1.00 10.14 N ATOM 718 CA ARG A 48 3.227 -14.474 -11.151 1.00 72.43 C ATOM 719 C ARG A 48 4.722 -14.560 -11.444 1.00 30.53 C ATOM 720 O ARG A 48 5.191 -14.092 -12.482 1.00 15.14 O ATOM 721 CB ARG A 48 2.457 -15.397 -12.098 1.00 22.31 C ATOM 722 CG ARG A 48 0.974 -15.494 -11.782 1.00 14.22 C ATOM 723 CD ARG A 48 0.171 -14.459 -12.554 1.00 50.33 C ATOM 724 NE ARG A 48 -0.284 -14.970 -13.845 1.00 23.05 N ATOM 725 CZ ARG A 48 -0.706 -14.193 -14.836 1.00 10.14 C ATOM 726 NH1 ARG A 48 -0.731 -12.876 -14.685 1.00 51.21 N ATOM 727 NH2 ARG A 48 -1.104 -14.733 -15.980 1.00 50.04 N ATOM 0 H ARG A 48 3.075 -12.622 -12.121 1.00 10.14 H new ATOM 0 HA ARG A 48 3.057 -14.794 -10.123 1.00 72.43 H new ATOM 0 HB2 ARG A 48 2.579 -15.039 -13.120 1.00 22.31 H new ATOM 0 HB3 ARG A 48 2.895 -16.394 -12.055 1.00 22.31 H new ATOM 0 HG2 ARG A 48 0.613 -16.493 -12.027 1.00 14.22 H new ATOM 0 HG3 ARG A 48 0.819 -15.353 -10.712 1.00 14.22 H new ATOM 0 HD2 ARG A 48 -0.691 -14.153 -11.961 1.00 50.33 H new ATOM 0 HD3 ARG A 48 0.782 -13.570 -12.711 1.00 50.33 H new ATOM 0 HE ARG A 48 -0.277 -15.979 -13.993 1.00 23.05 H new ATOM 0 HH11 ARG A 48 -0.426 -12.458 -13.806 1.00 51.21 H new ATOM 0 HH12 ARG A 48 -1.055 -12.281 -15.448 1.00 51.21 H new ATOM 0 HH21 ARG A 48 -1.086 -15.746 -16.099 1.00 50.04 H new ATOM 0 HH22 ARG A 48 -1.428 -14.135 -16.741 1.00 50.04 H new ATOM 741 N CYS A 49 5.466 -15.162 -10.522 1.00 2.24 N ATOM 742 CA CYS A 49 6.908 -15.309 -10.679 1.00 21.03 C ATOM 743 C CYS A 49 7.336 -16.755 -10.447 1.00 34.41 C ATOM 744 O CYS A 49 6.950 -17.377 -9.457 1.00 34.22 O ATOM 745 CB CYS A 49 7.645 -14.386 -9.706 1.00 40.34 C ATOM 746 SG CYS A 49 9.452 -14.614 -9.689 1.00 62.41 S ATOM 0 H CYS A 49 5.094 -15.556 -9.658 1.00 2.24 H new ATOM 0 HA CYS A 49 7.167 -15.031 -11.701 1.00 21.03 H new ATOM 0 HB2 CYS A 49 7.423 -13.351 -9.965 1.00 40.34 H new ATOM 0 HB3 CYS A 49 7.259 -14.553 -8.700 1.00 40.34 H new ATOM 937 N SER A 62 21.913 -16.984 -13.707 1.00 23.42 N ATOM 938 CA SER A 62 20.963 -16.053 -13.110 1.00 42.11 C ATOM 939 C SER A 62 19.908 -16.799 -12.299 1.00 1.54 C ATOM 940 O SER A 62 19.394 -17.833 -12.726 1.00 43.24 O ATOM 941 CB SER A 62 20.288 -15.214 -14.197 1.00 3.22 C ATOM 942 OG SER A 62 19.697 -14.049 -13.648 1.00 33.00 O ATOM 0 HA SER A 62 21.512 -15.392 -12.439 1.00 42.11 H new ATOM 0 HB2 SER A 62 21.022 -14.932 -14.952 1.00 3.22 H new ATOM 0 HB3 SER A 62 19.526 -15.810 -14.700 1.00 3.22 H new ATOM 0 HG SER A 62 19.917 -13.275 -14.208 1.00 33.00 H new ATOM 948 N THR A 63 19.589 -16.266 -11.123 1.00 52.32 N ATOM 949 CA THR A 63 18.596 -16.880 -10.250 1.00 44.50 C ATOM 950 C THR A 63 17.402 -15.956 -10.041 1.00 32.11 C ATOM 951 O THR A 63 17.558 -14.801 -9.642 1.00 70.34 O ATOM 952 CB THR A 63 19.200 -17.238 -8.879 1.00 32.31 C ATOM 953 OG1 THR A 63 20.254 -16.325 -8.553 1.00 73.34 O ATOM 954 CG2 THR A 63 19.737 -18.662 -8.880 1.00 0.52 C ATOM 0 H THR A 63 20.004 -15.411 -10.754 1.00 52.32 H new ATOM 0 HA THR A 63 18.263 -17.794 -10.742 1.00 44.50 H new ATOM 0 HB THR A 63 18.412 -17.164 -8.129 1.00 32.31 H new ATOM 0 HG1 THR A 63 20.534 -16.467 -7.625 1.00 73.34 H new ATOM 0 HG21 THR A 63 20.159 -18.893 -7.902 1.00 0.52 H new ATOM 0 HG22 THR A 63 18.926 -19.357 -9.098 1.00 0.52 H new ATOM 0 HG23 THR A 63 20.512 -18.758 -9.641 1.00 0.52 H new ATOM 962 N THR A 64 16.207 -16.472 -10.311 1.00 55.45 N ATOM 963 CA THR A 64 14.985 -15.693 -10.153 1.00 52.03 C ATOM 964 C THR A 64 14.306 -15.999 -8.823 1.00 4.42 C ATOM 965 O THR A 64 13.726 -17.069 -8.643 1.00 12.04 O ATOM 966 CB THR A 64 13.991 -15.968 -11.298 1.00 44.41 C ATOM 967 OG1 THR A 64 14.687 -16.017 -12.549 1.00 12.12 O ATOM 968 CG2 THR A 64 12.917 -14.892 -11.352 1.00 33.34 C ATOM 0 H THR A 64 16.059 -17.426 -10.640 1.00 55.45 H new ATOM 0 HA THR A 64 15.275 -14.643 -10.177 1.00 52.03 H new ATOM 0 HB THR A 64 13.512 -16.929 -11.111 1.00 44.41 H new ATOM 0 HG1 THR A 64 14.049 -16.194 -13.272 1.00 12.12 H new ATOM 0 HG21 THR A 64 12.227 -15.107 -12.168 1.00 33.34 H new ATOM 0 HG22 THR A 64 12.370 -14.876 -10.409 1.00 33.34 H new ATOM 0 HG23 THR A 64 13.383 -13.921 -11.518 1.00 33.34 H new ATOM 976 N SER A 65 14.383 -15.051 -7.893 1.00 71.44 N ATOM 977 CA SER A 65 13.778 -15.221 -6.577 1.00 64.23 C ATOM 978 C SER A 65 12.381 -14.611 -6.539 1.00 12.33 C ATOM 979 O SER A 65 12.175 -13.474 -6.966 1.00 32.31 O ATOM 980 CB SER A 65 14.658 -14.579 -5.502 1.00 74.43 C ATOM 981 OG SER A 65 15.816 -15.358 -5.259 1.00 62.31 O ATOM 0 H SER A 65 14.858 -14.158 -8.027 1.00 71.44 H new ATOM 0 HA SER A 65 13.694 -16.289 -6.377 1.00 64.23 H new ATOM 0 HB2 SER A 65 14.949 -13.577 -5.817 1.00 74.43 H new ATOM 0 HB3 SER A 65 14.089 -14.470 -4.579 1.00 74.43 H new ATOM 0 HG SER A 65 16.362 -14.926 -4.570 1.00 62.31 H new ATOM 987 N CYS A 66 11.423 -15.374 -6.023 1.00 53.24 N ATOM 988 CA CYS A 66 10.044 -14.911 -5.928 1.00 53.32 C ATOM 989 C CYS A 66 9.538 -14.999 -4.491 1.00 4.50 C ATOM 990 O CYS A 66 9.820 -15.964 -3.780 1.00 11.30 O ATOM 991 CB CYS A 66 9.142 -15.735 -6.849 1.00 30.43 C ATOM 992 SG CYS A 66 9.885 -16.121 -8.467 1.00 12.21 S ATOM 0 H CYS A 66 11.577 -16.316 -5.664 1.00 53.24 H new ATOM 0 HA CYS A 66 10.016 -13.867 -6.241 1.00 53.32 H new ATOM 0 HB2 CYS A 66 8.884 -16.668 -6.348 1.00 30.43 H new ATOM 0 HB3 CYS A 66 8.211 -15.191 -7.009 1.00 30.43 H new ATOM 997 N CYS A 67 8.790 -13.984 -4.070 1.00 22.32 N ATOM 998 CA CYS A 67 8.245 -13.945 -2.718 1.00 60.23 C ATOM 999 C CYS A 67 6.990 -13.078 -2.663 1.00 23.43 C ATOM 1000 O CYS A 67 6.660 -12.386 -3.625 1.00 72.31 O ATOM 1001 CB CYS A 67 9.292 -13.410 -1.739 1.00 34.11 C ATOM 1002 SG CYS A 67 10.333 -12.078 -2.418 1.00 32.33 S ATOM 0 H CYS A 67 8.548 -13.178 -4.646 1.00 22.32 H new ATOM 0 HA CYS A 67 7.976 -14.962 -2.431 1.00 60.23 H new ATOM 0 HB2 CYS A 67 8.785 -13.042 -0.847 1.00 34.11 H new ATOM 0 HB3 CYS A 67 9.933 -14.233 -1.424 1.00 34.11 H new ATOM 1007 N GLN A 68 6.297 -13.122 -1.530 1.00 22.44 N ATOM 1008 CA GLN A 68 5.079 -12.342 -1.349 1.00 1.50 C ATOM 1009 C GLN A 68 5.150 -11.510 -0.072 1.00 74.41 C ATOM 1010 O GLN A 68 4.138 -10.989 0.398 1.00 72.40 O ATOM 1011 CB GLN A 68 3.859 -13.263 -1.305 1.00 61.20 C ATOM 1012 CG GLN A 68 2.591 -12.620 -1.843 1.00 61.24 C ATOM 1013 CD GLN A 68 1.790 -11.917 -0.765 1.00 61.42 C ATOM 1014 OE1 GLN A 68 1.544 -12.475 0.305 1.00 72.34 O ATOM 1015 NE2 GLN A 68 1.378 -10.685 -1.041 1.00 64.53 N ATOM 0 H GLN A 68 6.558 -13.690 -0.724 1.00 22.44 H new ATOM 0 HA GLN A 68 4.982 -11.665 -2.197 1.00 1.50 H new ATOM 0 HB2 GLN A 68 4.073 -14.163 -1.882 1.00 61.20 H new ATOM 0 HB3 GLN A 68 3.688 -13.577 -0.275 1.00 61.20 H new ATOM 0 HG2 GLN A 68 2.854 -11.903 -2.621 1.00 61.24 H new ATOM 0 HG3 GLN A 68 1.971 -13.385 -2.311 1.00 61.24 H new ATOM 0 HE21 GLN A 68 1.605 -10.261 -1.941 1.00 64.53 H new ATOM 0 HE22 GLN A 68 0.835 -10.163 -0.353 1.00 64.53 H new ATOM 1024 N TYR A 69 6.350 -11.391 0.484 1.00 13.04 N ATOM 1025 CA TYR A 69 6.552 -10.625 1.709 1.00 74.42 C ATOM 1026 C TYR A 69 7.030 -9.211 1.394 1.00 34.14 C ATOM 1027 O TYR A 69 7.762 -8.991 0.429 1.00 31.35 O ATOM 1028 CB TYR A 69 7.565 -11.329 2.614 1.00 54.33 C ATOM 1029 CG TYR A 69 8.146 -10.432 3.683 1.00 31.14 C ATOM 1030 CD1 TYR A 69 7.338 -9.878 4.668 1.00 33.24 C ATOM 1031 CD2 TYR A 69 9.504 -10.140 3.709 1.00 1.45 C ATOM 1032 CE1 TYR A 69 7.865 -9.058 5.647 1.00 54.10 C ATOM 1033 CE2 TYR A 69 10.040 -9.321 4.685 1.00 30.52 C ATOM 1034 CZ TYR A 69 9.216 -8.783 5.651 1.00 2.34 C ATOM 1035 OH TYR A 69 9.745 -7.967 6.625 1.00 21.14 O ATOM 0 H TYR A 69 7.198 -11.815 0.107 1.00 13.04 H new ATOM 0 HA TYR A 69 5.596 -10.558 2.228 1.00 74.42 H new ATOM 0 HB2 TYR A 69 7.083 -12.183 3.090 1.00 54.33 H new ATOM 0 HB3 TYR A 69 8.376 -11.722 2.001 1.00 54.33 H new ATOM 0 HD1 TYR A 69 6.279 -10.092 4.668 1.00 33.24 H new ATOM 0 HD2 TYR A 69 10.152 -10.560 2.954 1.00 1.45 H new ATOM 0 HE1 TYR A 69 7.222 -8.635 6.405 1.00 54.10 H new ATOM 0 HE2 TYR A 69 11.098 -9.104 4.691 1.00 30.52 H new ATOM 0 HH TYR A 69 10.711 -7.875 6.486 1.00 21.14 H new ATOM 1045 N ASP A 70 6.610 -8.256 2.217 1.00 42.34 N ATOM 1046 CA ASP A 70 6.996 -6.862 2.029 1.00 11.11 C ATOM 1047 C ASP A 70 8.514 -6.716 2.011 1.00 43.11 C ATOM 1048 O ASP A 70 9.208 -7.226 2.892 1.00 43.43 O ATOM 1049 CB ASP A 70 6.401 -5.992 3.138 1.00 73.25 C ATOM 1050 CG ASP A 70 4.916 -5.749 2.948 1.00 3.23 C ATOM 1051 OD1 ASP A 70 4.494 -5.521 1.795 1.00 3.30 O ATOM 1052 OD2 ASP A 70 4.176 -5.787 3.953 1.00 24.33 O ATOM 0 H ASP A 70 6.003 -8.421 3.020 1.00 42.34 H new ATOM 0 HA ASP A 70 6.606 -6.529 1.067 1.00 11.11 H new ATOM 0 HB2 ASP A 70 6.567 -6.473 4.102 1.00 73.25 H new ATOM 0 HB3 ASP A 70 6.923 -5.035 3.165 1.00 73.25 H new ATOM 1057 N LEU A 71 9.024 -6.018 1.002 1.00 2.02 N ATOM 1058 CA LEU A 71 10.461 -5.805 0.868 1.00 22.42 C ATOM 1059 C LEU A 71 11.222 -7.120 1.011 1.00 52.15 C ATOM 1060 O LEU A 71 12.339 -7.150 1.527 1.00 22.41 O ATOM 1061 CB LEU A 71 10.949 -4.805 1.917 1.00 13.25 C ATOM 1062 CG LEU A 71 10.145 -3.509 2.034 1.00 60.12 C ATOM 1063 CD1 LEU A 71 10.847 -2.527 2.959 1.00 52.13 C ATOM 1064 CD2 LEU A 71 9.929 -2.890 0.660 1.00 22.34 C ATOM 0 H LEU A 71 8.464 -5.590 0.265 1.00 2.02 H new ATOM 0 HA LEU A 71 10.652 -5.401 -0.126 1.00 22.42 H new ATOM 0 HB2 LEU A 71 10.948 -5.299 2.889 1.00 13.25 H new ATOM 0 HB3 LEU A 71 11.984 -4.548 1.691 1.00 13.25 H new ATOM 0 HG LEU A 71 9.171 -3.745 2.461 1.00 60.12 H new ATOM 0 HD11 LEU A 71 10.260 -1.611 3.030 1.00 52.13 H new ATOM 0 HD12 LEU A 71 10.949 -2.970 3.950 1.00 52.13 H new ATOM 0 HD13 LEU A 71 11.835 -2.295 2.561 1.00 52.13 H new ATOM 0 HD21 LEU A 71 9.355 -1.969 0.762 1.00 22.34 H new ATOM 0 HD22 LEU A 71 10.894 -2.668 0.205 1.00 22.34 H new ATOM 0 HD23 LEU A 71 9.382 -3.590 0.028 1.00 22.34 H new ATOM 1076 N CYS A 72 10.610 -8.205 0.547 1.00 11.42 N ATOM 1077 CA CYS A 72 11.229 -9.523 0.621 1.00 51.54 C ATOM 1078 C CYS A 72 12.468 -9.592 -0.267 1.00 42.31 C ATOM 1079 O CYS A 72 13.396 -10.353 0.003 1.00 73.42 O ATOM 1080 CB CYS A 72 10.229 -10.603 0.204 1.00 53.31 C ATOM 1081 SG CYS A 72 9.643 -10.450 -1.514 1.00 73.52 S ATOM 0 H CYS A 72 9.686 -8.197 0.116 1.00 11.42 H new ATOM 0 HA CYS A 72 11.533 -9.697 1.653 1.00 51.54 H new ATOM 0 HB2 CYS A 72 10.692 -11.581 0.333 1.00 53.31 H new ATOM 0 HB3 CYS A 72 9.370 -10.566 0.874 1.00 53.31 H new ATOM 1086 N ASN A 73 12.475 -8.790 -1.327 1.00 43.02 N ATOM 1087 CA ASN A 73 13.600 -8.760 -2.255 1.00 70.12 C ATOM 1088 C ASN A 73 14.589 -7.662 -1.876 1.00 53.44 C ATOM 1089 O ASN A 73 15.310 -7.141 -2.726 1.00 63.32 O ATOM 1090 CB ASN A 73 13.102 -8.543 -3.686 1.00 2.44 C ATOM 1091 CG ASN A 73 12.350 -7.235 -3.844 1.00 24.14 C ATOM 1092 OD1 ASN A 73 12.026 -6.570 -2.860 1.00 3.22 O ATOM 1093 ND2 ASN A 73 12.069 -6.861 -5.086 1.00 44.14 N ATOM 0 H ASN A 73 11.715 -8.153 -1.565 1.00 43.02 H new ATOM 0 HA ASN A 73 14.112 -9.721 -2.198 1.00 70.12 H new ATOM 0 HB2 ASN A 73 13.951 -8.556 -4.369 1.00 2.44 H new ATOM 0 HB3 ASN A 73 12.451 -9.370 -3.971 1.00 2.44 H new ATOM 0 HD21 ASN A 73 11.565 -5.991 -5.255 1.00 44.14 H new ATOM 0 HD22 ASN A 73 12.357 -7.444 -5.872 1.00 44.14 H new ATOM 1100 N GLY A 74 14.616 -7.314 -0.593 1.00 40.03 N ATOM 1101 CA GLY A 74 15.520 -6.280 -0.124 1.00 33.01 C ATOM 1102 C GLY A 74 16.914 -6.808 0.147 1.00 23.35 C ATOM 1103 O GLY A 74 17.252 -7.923 -0.252 1.00 13.30 O ATOM 0 H GLY A 74 14.028 -7.730 0.130 1.00 40.03 H new ATOM 0 HA2 GLY A 74 15.574 -5.485 -0.867 1.00 33.01 H new ATOM 0 HA3 GLY A 74 15.119 -5.837 0.788 1.00 33.01 H new