USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 0 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 38 CYS SG : rot 40:sc= 0.609 USER MOD Set 1.2: A 41 SER OG : rot 87:sc= 1.18 USER MOD Set 1.3: A 42 CYS SG : rot -28:sc= 0.36 USER MOD Set 1.4: A 69 CYS SG : rot -105:sc= -0.679 USER MOD Set 1.5: A 72 CYS SG : rot -0:sc= -1.59 USER MOD Single : A 8 THR OG1 : rot -41:sc= -1.33 USER MOD Single : A 11 GLN : amide:sc= -0.31 X(o=-0.31,f=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 76:sc= 0.458 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.368 X(o=-0.37,f=-0.22) USER MOD Single : A 51 ASN : amide:sc= -9.15! C(o=-9.1!,f=-11!) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= -0.309 USER MOD Single : A 57 ASN :FLIP amide:sc= -2.33 F(o=-5.3!,f=-2.3) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N THR A 8 8.617 11.335 -11.881 1.00 0.00 N ATOM 54 CA THR A 8 7.219 11.345 -12.302 1.00 0.00 C ATOM 55 C THR A 8 6.377 10.441 -11.433 1.00 0.00 C ATOM 56 O THR A 8 6.832 9.399 -10.941 1.00 0.00 O ATOM 57 CB THR A 8 7.095 10.933 -13.808 1.00 0.00 C ATOM 58 OG1 THR A 8 8.049 9.929 -14.129 1.00 0.00 O ATOM 59 CG2 THR A 8 7.344 12.049 -14.846 1.00 0.00 C ATOM 0 HA THR A 8 6.843 12.362 -12.187 1.00 0.00 H new ATOM 0 HB THR A 8 6.055 10.614 -13.881 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.904 10.141 -13.700 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.230 11.643 -15.851 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.624 12.853 -14.696 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.354 12.440 -14.725 1.00 0.00 H new ATOM 60 N ASP A 9 4.991 10.889 -11.172 1.00 0.00 N ATOM 61 CA ASP A 9 4.019 10.035 -10.497 1.00 0.00 C ATOM 62 C ASP A 9 4.015 8.649 -11.100 1.00 0.00 C ATOM 63 O ASP A 9 3.574 7.669 -10.484 1.00 0.00 O ATOM 64 CB ASP A 9 2.611 10.684 -10.535 1.00 0.00 C ATOM 65 CG ASP A 9 2.316 11.759 -9.479 1.00 0.00 C ATOM 66 OD1 ASP A 9 2.895 12.835 -9.443 1.00 0.00 O ATOM 67 OD2 ASP A 9 1.326 11.391 -8.610 1.00 0.00 O ATOM 0 H ASP A 9 4.630 11.804 -11.440 1.00 0.00 H new ATOM 0 HA ASP A 9 4.308 9.933 -9.451 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.468 11.127 -11.520 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.869 9.892 -10.431 1.00 0.00 H new ATOM 68 N ASP A 10 4.533 8.539 -12.482 1.00 0.00 N ATOM 69 CA ASP A 10 4.590 7.262 -13.187 1.00 0.00 C ATOM 70 C ASP A 10 5.613 6.343 -12.563 1.00 0.00 C ATOM 71 O ASP A 10 5.317 5.207 -12.162 1.00 0.00 O ATOM 72 CB ASP A 10 4.862 7.489 -14.697 1.00 0.00 C ATOM 73 CG ASP A 10 5.071 6.233 -15.556 1.00 0.00 C ATOM 74 OD1 ASP A 10 3.897 5.616 -15.887 1.00 0.00 O ATOM 75 OD2 ASP A 10 6.175 5.833 -15.895 1.00 0.00 O ATOM 0 H ASP A 10 4.878 9.332 -13.023 1.00 0.00 H new ATOM 0 HA ASP A 10 3.621 6.771 -13.095 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.025 8.050 -15.113 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.747 8.118 -14.793 1.00 0.00 H new ATOM 76 N GLN A 11 6.987 6.878 -12.422 1.00 0.00 N ATOM 77 CA GLN A 11 8.079 6.060 -11.898 1.00 0.00 C ATOM 78 C GLN A 11 7.835 5.714 -10.446 1.00 0.00 C ATOM 79 O GLN A 11 8.169 4.630 -9.951 1.00 0.00 O ATOM 80 CB GLN A 11 9.403 6.834 -12.065 1.00 0.00 C ATOM 81 CG GLN A 11 9.751 7.308 -13.515 1.00 0.00 C ATOM 82 CD GLN A 11 11.207 7.242 -13.993 1.00 0.00 C ATOM 83 OE1 GLN A 11 11.484 7.287 -15.181 1.00 0.00 O ATOM 84 NE2 GLN A 11 12.177 7.142 -13.121 1.00 0.00 N ATOM 0 H GLN A 11 7.257 7.829 -12.675 1.00 0.00 H new ATOM 0 HA GLN A 11 8.136 5.123 -12.453 1.00 0.00 H new ATOM 0 HB2 GLN A 11 9.371 7.710 -11.417 1.00 0.00 H new ATOM 0 HB3 GLN A 11 10.216 6.202 -11.707 1.00 0.00 H new ATOM 0 HG2 GLN A 11 9.151 6.716 -14.207 1.00 0.00 H new ATOM 0 HG3 GLN A 11 9.421 8.342 -13.611 1.00 0.00 H new ATOM 0 HE21 GLN A 11 11.965 7.103 -12.124 1.00 0.00 H new ATOM 0 HE22 GLN A 11 13.146 7.103 -13.438 1.00 0.00 H new ATOM 85 N ARG A 12 7.205 6.777 -9.633 1.00 0.00 N ATOM 86 CA ARG A 12 6.727 6.587 -8.271 1.00 0.00 C ATOM 87 C ARG A 12 5.924 5.318 -8.114 1.00 0.00 C ATOM 88 O ARG A 12 6.288 4.306 -7.469 1.00 0.00 O ATOM 89 CB ARG A 12 5.816 7.817 -7.925 1.00 0.00 C ATOM 90 CG ARG A 12 6.548 9.067 -7.385 1.00 0.00 C ATOM 91 CD ARG A 12 7.107 8.896 -5.967 1.00 0.00 C ATOM 92 NE ARG A 12 6.849 10.153 -5.217 1.00 0.00 N ATOM 93 CZ ARG A 12 7.599 11.246 -5.266 1.00 0.00 C ATOM 94 NH1 ARG A 12 8.678 11.364 -5.981 1.00 0.00 N ATOM 95 NH2 ARG A 12 7.226 12.253 -4.558 1.00 0.00 N ATOM 0 H ARG A 12 7.063 7.725 -9.981 1.00 0.00 H new ATOM 0 HA ARG A 12 7.584 6.506 -7.603 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.266 8.101 -8.822 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.080 7.503 -7.185 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.367 9.316 -8.060 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.859 9.912 -7.394 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.632 8.051 -5.469 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.176 8.685 -6.002 1.00 0.00 H new ATOM 0 HE ARG A 12 6.026 10.177 -4.614 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.998 10.583 -6.554 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.205 12.237 -5.969 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.382 12.191 -3.988 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.774 13.113 -4.566 1.00 0.00 H new ATOM 96 N TRP A 13 4.581 5.354 -8.768 1.00 0.00 N ATOM 97 CA TRP A 13 3.622 4.281 -8.541 1.00 0.00 C ATOM 98 C TRP A 13 4.083 3.024 -9.250 1.00 0.00 C ATOM 99 O TRP A 13 3.673 1.903 -8.923 1.00 0.00 O ATOM 100 CB TRP A 13 2.206 4.695 -9.044 1.00 0.00 C ATOM 101 CG TRP A 13 1.332 3.429 -9.180 1.00 0.00 C ATOM 102 CD1 TRP A 13 1.057 2.744 -10.379 1.00 0.00 C ATOM 103 CD2 TRP A 13 0.779 2.684 -8.164 1.00 0.00 C ATOM 104 NE1 TRP A 13 0.325 1.565 -10.134 1.00 0.00 N ATOM 105 CE2 TRP A 13 0.173 1.546 -8.754 1.00 0.00 C ATOM 106 CE3 TRP A 13 0.770 2.869 -6.757 1.00 0.00 C ATOM 107 CZ2 TRP A 13 -0.451 0.584 -7.929 1.00 0.00 C ATOM 108 CZ3 TRP A 13 0.130 1.914 -5.968 1.00 0.00 C ATOM 109 CH2 TRP A 13 -0.474 0.788 -6.546 1.00 0.00 C ATOM 0 H TRP A 13 4.259 6.097 -9.389 1.00 0.00 H new ATOM 0 HA TRP A 13 3.561 4.086 -7.470 1.00 0.00 H new ATOM 0 HB2 TRP A 13 1.748 5.396 -8.346 1.00 0.00 H new ATOM 0 HB3 TRP A 13 2.282 5.205 -10.004 1.00 0.00 H new ATOM 0 HD1 TRP A 13 1.367 3.078 -11.358 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -0.014 0.884 -10.813 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.247 3.728 -6.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.904 -0.296 -8.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.099 2.043 -4.896 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.966 0.066 -5.911 1.00 0.00 H new ATOM 110 N GLN A 14 5.022 3.225 -10.380 1.00 0.00 N ATOM 111 CA GLN A 14 5.697 2.090 -11.013 1.00 0.00 C ATOM 112 C GLN A 14 6.515 1.359 -9.966 1.00 0.00 C ATOM 113 O GLN A 14 6.608 0.125 -9.955 1.00 0.00 O ATOM 114 CB GLN A 14 6.576 2.577 -12.178 1.00 0.00 C ATOM 115 CG GLN A 14 7.346 1.466 -12.972 1.00 0.00 C ATOM 116 CD GLN A 14 6.738 0.918 -14.269 1.00 0.00 C ATOM 117 OE1 GLN A 14 6.411 -0.254 -14.367 1.00 0.00 O ATOM 118 NE2 GLN A 14 6.555 1.713 -15.292 1.00 0.00 N ATOM 0 H GLN A 14 5.253 4.135 -10.779 1.00 0.00 H new ATOM 0 HA GLN A 14 4.961 1.400 -11.427 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.945 3.124 -12.878 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.305 3.286 -11.785 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.334 1.859 -13.213 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.494 0.623 -12.297 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.822 2.695 -15.229 1.00 0.00 H new ATOM 0 HE22 GLN A 14 6.145 1.350 -16.153 1.00 0.00 H new ATOM 119 N SER A 15 7.226 2.223 -8.987 1.00 0.00 N ATOM 120 CA SER A 15 7.862 1.635 -7.807 1.00 0.00 C ATOM 121 C SER A 15 6.913 0.596 -7.228 1.00 0.00 C ATOM 122 O SER A 15 7.241 -0.587 -7.092 1.00 0.00 O ATOM 123 CB SER A 15 8.289 2.670 -6.743 1.00 0.00 C ATOM 124 OG SER A 15 8.959 3.806 -7.305 1.00 0.00 O ATOM 0 H SER A 15 7.316 3.236 -9.066 1.00 0.00 H new ATOM 0 HA SER A 15 8.796 1.170 -8.122 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.407 3.008 -6.198 1.00 0.00 H new ATOM 0 HB3 SER A 15 8.946 2.189 -6.019 1.00 0.00 H new ATOM 0 HG SER A 15 8.302 4.396 -7.731 1.00 0.00 H new ATOM 125 N VAL A 16 5.546 1.106 -6.902 1.00 0.00 N ATOM 126 CA VAL A 16 4.584 0.209 -6.258 1.00 0.00 C ATOM 127 C VAL A 16 4.243 -1.025 -7.053 1.00 0.00 C ATOM 128 O VAL A 16 4.308 -2.175 -6.541 1.00 0.00 O ATOM 129 CB VAL A 16 3.285 0.970 -5.797 1.00 0.00 C ATOM 130 CG1 VAL A 16 2.520 0.342 -4.589 1.00 0.00 C ATOM 131 CG2 VAL A 16 3.521 2.445 -5.394 1.00 0.00 C ATOM 0 H VAL A 16 5.209 2.050 -7.092 1.00 0.00 H new ATOM 0 HA VAL A 16 5.103 -0.155 -5.371 1.00 0.00 H new ATOM 0 HB VAL A 16 2.688 0.887 -6.705 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.644 0.948 -4.359 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.205 -0.670 -4.844 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.177 0.309 -3.720 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.576 2.895 -5.090 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.226 2.487 -4.564 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.927 2.994 -6.244 1.00 0.00 H new ATOM 132 N LEU A 17 3.774 -0.864 -8.444 1.00 0.00 N ATOM 133 CA LEU A 17 3.367 -2.011 -9.280 1.00 0.00 C ATOM 134 C LEU A 17 4.338 -3.147 -9.087 1.00 0.00 C ATOM 135 O LEU A 17 3.999 -4.330 -8.959 1.00 0.00 O ATOM 136 CB LEU A 17 3.312 -1.590 -10.775 1.00 0.00 C ATOM 137 CG LEU A 17 2.062 -0.783 -11.235 1.00 0.00 C ATOM 138 CD1 LEU A 17 2.019 -0.697 -12.765 1.00 0.00 C ATOM 139 CD2 LEU A 17 0.751 -1.393 -10.713 1.00 0.00 C ATOM 0 H LEU A 17 3.701 0.039 -8.913 1.00 0.00 H new ATOM 0 HA LEU A 17 2.373 -2.341 -8.979 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.199 -0.995 -10.992 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.376 -2.492 -11.384 1.00 0.00 H new ATOM 0 HG LEU A 17 2.153 0.217 -10.812 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.140 -0.130 -13.073 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.918 -0.198 -13.127 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.968 -1.702 -13.185 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.092 -0.795 -11.060 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.651 -2.413 -11.085 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.764 -1.404 -9.623 1.00 0.00 H new ATOM 205 N PHE A 27 9.600 8.030 -0.063 1.00 0.00 N ATOM 206 CA PHE A 27 8.193 8.229 -0.390 1.00 0.00 C ATOM 207 C PHE A 27 7.235 7.217 0.184 1.00 0.00 C ATOM 208 O PHE A 27 7.583 6.112 0.618 1.00 0.00 O ATOM 209 CB PHE A 27 7.972 8.361 -1.923 1.00 0.00 C ATOM 210 CG PHE A 27 7.699 7.087 -2.740 1.00 0.00 C ATOM 211 CD1 PHE A 27 6.504 6.373 -2.609 1.00 0.00 C ATOM 212 CD2 PHE A 27 8.665 6.645 -3.654 1.00 0.00 C ATOM 213 CE1 PHE A 27 6.283 5.232 -3.377 1.00 0.00 C ATOM 214 CE2 PHE A 27 8.443 5.507 -4.419 1.00 0.00 C ATOM 215 CZ PHE A 27 7.251 4.799 -4.282 1.00 0.00 C ATOM 0 HA PHE A 27 7.950 9.169 0.105 1.00 0.00 H new ATOM 0 HB2 PHE A 27 7.134 9.040 -2.079 1.00 0.00 H new ATOM 0 HB3 PHE A 27 8.855 8.842 -2.344 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.751 6.707 -1.911 1.00 0.00 H new ATOM 0 HD2 PHE A 27 9.589 7.193 -3.764 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.360 4.682 -3.271 1.00 0.00 H new ATOM 0 HE2 PHE A 27 9.194 5.171 -5.119 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.077 3.915 -4.877 1.00 0.00 H new ATOM 216 N VAL A 28 5.811 7.647 0.234 1.00 0.00 N ATOM 217 CA VAL A 28 4.751 6.897 0.904 1.00 0.00 C ATOM 218 C VAL A 28 3.446 7.068 0.148 1.00 0.00 C ATOM 219 O VAL A 28 3.246 8.111 -0.518 1.00 0.00 O ATOM 220 CB VAL A 28 4.608 7.399 2.393 1.00 0.00 C ATOM 221 CG1 VAL A 28 5.929 7.502 3.213 1.00 0.00 C ATOM 222 CG2 VAL A 28 3.942 8.792 2.528 1.00 0.00 C ATOM 0 H VAL A 28 5.480 8.507 -0.204 1.00 0.00 H new ATOM 0 HA VAL A 28 5.004 5.837 0.919 1.00 0.00 H new ATOM 0 HB VAL A 28 3.983 6.604 2.799 1.00 0.00 H new ATOM 0 HG11 VAL A 28 5.706 7.857 4.219 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.399 6.520 3.270 1.00 0.00 H new ATOM 0 HG13 VAL A 28 6.607 8.201 2.724 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.880 9.065 3.581 1.00 0.00 H new ATOM 0 HG22 VAL A 28 4.537 9.533 1.995 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.939 8.758 2.103 1.00 0.00 H new ATOM 223 N PHE A 29 2.423 6.006 0.209 1.00 0.00 N ATOM 224 CA PHE A 29 1.219 6.030 -0.633 1.00 0.00 C ATOM 225 C PHE A 29 -0.001 5.752 0.214 1.00 0.00 C ATOM 226 O PHE A 29 0.054 4.990 1.194 1.00 0.00 O ATOM 227 CB PHE A 29 1.311 4.974 -1.772 1.00 0.00 C ATOM 228 CG PHE A 29 1.157 3.496 -1.380 1.00 0.00 C ATOM 229 CD1 PHE A 29 1.557 3.048 -0.119 1.00 0.00 C ATOM 230 CD2 PHE A 29 0.652 2.578 -2.308 1.00 0.00 C ATOM 231 CE1 PHE A 29 1.455 1.699 0.211 1.00 0.00 C ATOM 232 CE2 PHE A 29 0.540 1.232 -1.975 1.00 0.00 C ATOM 233 CZ PHE A 29 0.944 0.792 -0.717 1.00 0.00 C ATOM 0 H PHE A 29 2.483 5.198 0.829 1.00 0.00 H new ATOM 0 HA PHE A 29 1.139 7.019 -1.085 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.545 5.208 -2.511 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.276 5.093 -2.265 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.947 3.750 0.603 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.348 2.916 -3.287 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.771 1.355 1.185 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.140 0.529 -2.691 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.861 -0.254 -0.460 1.00 0.00 H new ATOM 234 N ALA A 30 -1.248 6.455 -0.150 1.00 0.00 N ATOM 235 CA ALA A 30 -2.436 6.408 0.698 1.00 0.00 C ATOM 236 C ALA A 30 -3.645 5.972 -0.096 1.00 0.00 C ATOM 237 O ALA A 30 -4.276 6.761 -0.811 1.00 0.00 O ATOM 238 CB ALA A 30 -2.610 7.796 1.337 1.00 0.00 C ATOM 0 H ALA A 30 -1.361 7.008 -0.999 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.321 5.668 1.490 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.492 7.793 1.978 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.729 8.035 1.932 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.733 8.544 0.554 1.00 0.00 H new ATOM 239 N VAL A 31 -4.050 4.558 0.058 1.00 0.00 N ATOM 240 CA VAL A 31 -5.262 4.034 -0.572 1.00 0.00 C ATOM 241 C VAL A 31 -6.457 4.260 0.321 1.00 0.00 C ATOM 242 O VAL A 31 -6.657 3.573 1.334 1.00 0.00 O ATOM 243 CB VAL A 31 -5.057 2.512 -0.935 1.00 0.00 C ATOM 244 CG1 VAL A 31 -5.216 1.480 0.215 1.00 0.00 C ATOM 245 CG2 VAL A 31 -5.979 2.001 -2.070 1.00 0.00 C ATOM 0 H VAL A 31 -3.526 3.871 0.600 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.457 4.569 -1.501 1.00 0.00 H new ATOM 0 HB VAL A 31 -4.010 2.550 -1.236 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.049 0.475 -0.172 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.488 1.693 0.998 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.223 1.547 0.628 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.775 0.947 -2.258 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -7.021 2.122 -1.774 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.791 2.574 -2.978 1.00 0.00 H new ATOM 246 N ARG A 32 -7.365 5.372 -0.051 1.00 0.00 N ATOM 247 CA ARG A 32 -8.446 5.802 0.829 1.00 0.00 C ATOM 248 C ARG A 32 -9.675 4.930 0.742 1.00 0.00 C ATOM 249 O ARG A 32 -10.792 5.370 1.094 1.00 0.00 O ATOM 250 CB ARG A 32 -8.789 7.286 0.508 1.00 0.00 C ATOM 251 CG ARG A 32 -9.475 7.518 -0.863 1.00 0.00 C ATOM 252 CD ARG A 32 -11.007 7.423 -0.776 1.00 0.00 C ATOM 253 NE ARG A 32 -11.585 8.273 -1.847 1.00 0.00 N ATOM 254 CZ ARG A 32 -12.563 9.157 -1.714 1.00 0.00 C ATOM 255 NH1 ARG A 32 -13.171 9.419 -0.596 1.00 0.00 N ATOM 256 NH2 ARG A 32 -12.933 9.798 -2.768 1.00 0.00 N ATOM 0 H ARG A 32 -7.297 5.897 -0.923 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.098 5.706 1.857 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.440 7.671 1.293 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.870 7.871 0.541 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.196 8.500 -1.244 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.108 6.782 -1.579 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.331 6.389 -0.894 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.354 7.756 0.202 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.189 8.166 -2.781 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.903 8.929 0.257 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.917 10.115 -0.572 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.477 9.616 -3.662 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.683 10.487 -2.709 1.00 0.00 H new ATOM 257 N THR A 33 -9.525 3.537 0.271 1.00 0.00 N ATOM 258 CA THR A 33 -10.654 2.606 0.226 1.00 0.00 C ATOM 259 C THR A 33 -10.536 1.568 1.317 1.00 0.00 C ATOM 260 O THR A 33 -11.532 1.110 1.893 1.00 0.00 O ATOM 261 CB THR A 33 -10.750 1.926 -1.180 1.00 0.00 C ATOM 262 OG1 THR A 33 -12.080 1.488 -1.432 1.00 0.00 O ATOM 263 CG2 THR A 33 -9.883 0.665 -1.393 1.00 0.00 C ATOM 0 H THR A 33 -8.642 3.139 -0.048 1.00 0.00 H new ATOM 0 HA THR A 33 -11.571 3.171 0.395 1.00 0.00 H new ATOM 0 HB THR A 33 -10.394 2.712 -1.846 1.00 0.00 H new ATOM 0 HG1 THR A 33 -12.124 1.066 -2.316 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.035 0.285 -2.403 1.00 0.00 H new ATOM 0 HG22 THR A 33 -8.832 0.919 -1.255 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.170 -0.100 -0.671 1.00 0.00 H new ATOM 264 N THR A 34 -9.166 1.120 1.648 1.00 0.00 N ATOM 265 CA THR A 34 -8.883 0.252 2.786 1.00 0.00 C ATOM 266 C THR A 34 -8.428 1.052 3.984 1.00 0.00 C ATOM 267 O THR A 34 -8.180 0.499 5.069 1.00 0.00 O ATOM 268 CB THR A 34 -7.812 -0.826 2.404 1.00 0.00 C ATOM 269 OG1 THR A 34 -8.065 -1.341 1.103 1.00 0.00 O ATOM 270 CG2 THR A 34 -7.745 -2.075 3.309 1.00 0.00 C ATOM 0 H THR A 34 -8.340 1.384 1.111 1.00 0.00 H new ATOM 0 HA THR A 34 -9.808 -0.258 3.056 1.00 0.00 H new ATOM 0 HB THR A 34 -6.877 -0.274 2.501 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.386 -2.012 0.879 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.968 -2.747 2.945 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.514 -1.772 4.330 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.706 -2.589 3.292 1.00 0.00 H new ATOM 271 N GLY A 35 -8.279 2.514 3.812 1.00 0.00 N ATOM 272 CA GLY A 35 -8.003 3.395 4.944 1.00 0.00 C ATOM 273 C GLY A 35 -6.651 3.097 5.546 1.00 0.00 C ATOM 274 O GLY A 35 -6.494 3.008 6.774 1.00 0.00 O ATOM 0 H GLY A 35 -8.357 2.993 2.915 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.038 4.434 4.617 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.777 3.273 5.702 1.00 0.00 H new ATOM 275 N ILE A 36 -5.531 2.879 4.603 1.00 0.00 N ATOM 276 CA ILE A 36 -4.152 2.749 5.062 1.00 0.00 C ATOM 277 C ILE A 36 -3.199 3.541 4.200 1.00 0.00 C ATOM 278 O ILE A 36 -3.346 3.624 2.969 1.00 0.00 O ATOM 279 CB ILE A 36 -3.721 1.227 5.179 1.00 0.00 C ATOM 280 CG1 ILE A 36 -3.345 0.527 3.835 1.00 0.00 C ATOM 281 CG2 ILE A 36 -4.803 0.353 5.891 1.00 0.00 C ATOM 282 CD1 ILE A 36 -2.140 -0.436 3.887 1.00 0.00 C ATOM 0 H ILE A 36 -5.646 2.807 3.592 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.100 3.176 6.064 1.00 0.00 H new ATOM 0 HB ILE A 36 -2.814 1.287 5.780 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -4.214 -0.029 3.482 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.137 1.298 3.093 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.459 -0.680 5.945 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.972 0.733 6.899 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.734 0.396 5.326 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.972 -0.863 2.898 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -1.251 0.110 4.202 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.345 -1.237 4.598 1.00 0.00 H new ATOM 283 N PHE A 37 -2.091 4.227 4.897 1.00 0.00 N ATOM 284 CA PHE A 37 -0.984 4.880 4.173 1.00 0.00 C ATOM 285 C PHE A 37 0.296 4.142 4.490 1.00 0.00 C ATOM 286 O PHE A 37 0.634 3.962 5.688 1.00 0.00 O ATOM 287 CB PHE A 37 -0.828 6.368 4.598 1.00 0.00 C ATOM 288 CG PHE A 37 0.001 6.660 5.861 1.00 0.00 C ATOM 289 CD1 PHE A 37 -0.604 6.614 7.120 1.00 0.00 C ATOM 290 CD2 PHE A 37 1.347 7.034 5.754 1.00 0.00 C ATOM 291 CE1 PHE A 37 0.130 6.931 8.260 1.00 0.00 C ATOM 292 CE2 PHE A 37 2.080 7.339 6.896 1.00 0.00 C ATOM 293 CZ PHE A 37 1.472 7.290 8.148 1.00 0.00 C ATOM 0 H PHE A 37 -2.019 4.293 5.912 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.200 4.852 3.105 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.378 6.910 3.767 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -1.825 6.782 4.746 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -1.643 6.332 7.209 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.816 7.086 4.783 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.341 6.899 9.231 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.121 7.614 6.812 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.041 7.531 9.034 1.00 0.00 H new ATOM 294 N CYS A 38 1.118 3.602 3.390 1.00 0.00 N ATOM 295 CA CYS A 38 2.241 2.704 3.631 1.00 0.00 C ATOM 296 C CYS A 38 3.440 3.027 2.780 1.00 0.00 C ATOM 297 O CYS A 38 3.357 3.772 1.788 1.00 0.00 O ATOM 298 CB CYS A 38 1.749 1.254 3.336 1.00 0.00 C ATOM 299 SG CYS A 38 3.044 0.046 3.705 1.00 0.00 S ATOM 0 H CYS A 38 0.958 3.817 2.406 1.00 0.00 H new ATOM 0 HA CYS A 38 2.566 2.816 4.665 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.863 1.038 3.933 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.456 1.171 2.289 1.00 0.00 H new ATOM 0 HG CYS A 38 3.668 0.397 4.790 1.00 0.00 H new ATOM 300 N ARG A 39 4.731 2.453 3.204 1.00 0.00 N ATOM 301 CA ARG A 39 5.891 2.436 2.307 1.00 0.00 C ATOM 302 C ARG A 39 5.738 1.231 1.395 1.00 0.00 C ATOM 303 O ARG A 39 5.630 0.088 1.871 1.00 0.00 O ATOM 304 CB ARG A 39 7.199 2.387 3.132 1.00 0.00 C ATOM 305 CG ARG A 39 8.395 1.696 2.421 1.00 0.00 C ATOM 306 CD ARG A 39 9.673 1.720 3.269 1.00 0.00 C ATOM 307 NE ARG A 39 9.399 1.015 4.547 1.00 0.00 N ATOM 308 CZ ARG A 39 9.708 -0.246 4.817 1.00 0.00 C ATOM 309 NH1 ARG A 39 10.296 -1.053 3.984 1.00 0.00 N ATOM 310 NH2 ARG A 39 9.402 -0.695 5.983 1.00 0.00 N ATOM 0 H ARG A 39 4.900 2.041 4.122 1.00 0.00 H new ATOM 0 HA ARG A 39 5.943 3.341 1.701 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.488 3.406 3.389 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.001 1.866 4.069 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.132 0.663 2.195 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.584 2.192 1.469 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.491 1.236 2.736 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.982 2.748 3.461 1.00 0.00 H new ATOM 0 HE ARG A 39 8.932 1.547 5.281 1.00 0.00 H new ATOM 0 HH11 ARG A 39 10.551 -0.727 3.052 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.503 -2.012 4.263 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.940 -0.087 6.659 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.622 -1.659 6.232 1.00 0.00 H new ATOM 311 N PRO A 40 5.705 1.476 -0.054 1.00 0.00 N ATOM 312 CA PRO A 40 5.508 0.437 -1.174 1.00 0.00 C ATOM 313 C PRO A 40 5.762 -1.004 -0.813 1.00 0.00 C ATOM 314 O PRO A 40 6.933 -1.443 -0.738 1.00 0.00 O ATOM 315 CB PRO A 40 6.487 0.901 -2.258 1.00 0.00 C ATOM 316 CG PRO A 40 6.296 2.424 -2.176 1.00 0.00 C ATOM 317 CD PRO A 40 5.855 2.776 -0.752 1.00 0.00 C ATOM 0 HA PRO A 40 4.458 0.413 -1.465 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.513 0.600 -2.046 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.235 0.504 -3.241 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.225 2.937 -2.424 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.548 2.753 -2.898 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.594 3.405 -0.256 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.916 3.330 -0.757 1.00 0.00 H new ATOM 318 N SER A 41 4.600 -1.881 -0.512 1.00 0.00 N ATOM 319 CA SER A 41 4.765 -3.318 -0.324 1.00 0.00 C ATOM 320 C SER A 41 3.505 -4.102 -0.067 1.00 0.00 C ATOM 321 O SER A 41 3.139 -5.017 -0.831 1.00 0.00 O ATOM 322 CB SER A 41 5.809 -3.580 0.811 1.00 0.00 C ATOM 323 OG SER A 41 5.746 -2.608 1.856 1.00 0.00 O ATOM 0 H SER A 41 3.640 -1.548 -0.420 1.00 0.00 H new ATOM 0 HA SER A 41 5.119 -3.690 -1.285 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.640 -4.571 1.232 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.811 -3.582 0.383 1.00 0.00 H new ATOM 0 HG SER A 41 5.082 -2.886 2.521 1.00 0.00 H new ATOM 324 N CYS A 42 2.679 -3.729 1.105 1.00 0.00 N ATOM 325 CA CYS A 42 1.581 -4.505 1.659 1.00 0.00 C ATOM 326 C CYS A 42 1.309 -5.807 0.943 1.00 0.00 C ATOM 327 O CYS A 42 0.561 -5.914 -0.036 1.00 0.00 O ATOM 328 CB CYS A 42 0.318 -3.652 1.890 1.00 0.00 C ATOM 329 SG CYS A 42 0.603 -1.921 2.310 1.00 0.00 S ATOM 0 H CYS A 42 2.839 -2.863 1.619 1.00 0.00 H new ATOM 0 HA CYS A 42 1.923 -4.820 2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.293 -3.691 0.988 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.264 -4.109 2.690 1.00 0.00 H new ATOM 0 HG CYS A 42 1.745 -1.805 2.921 1.00 0.00 H new ATOM 330 N ARG A 43 2.052 -6.985 1.463 1.00 0.00 N ATOM 331 CA ARG A 43 1.845 -8.377 1.086 1.00 0.00 C ATOM 332 C ARG A 43 0.526 -8.639 0.410 1.00 0.00 C ATOM 333 O ARG A 43 0.461 -9.390 -0.591 1.00 0.00 O ATOM 334 CB ARG A 43 1.979 -9.242 2.386 1.00 0.00 C ATOM 335 CG ARG A 43 1.949 -8.431 3.707 1.00 0.00 C ATOM 336 CD ARG A 43 2.253 -9.274 4.950 1.00 0.00 C ATOM 337 NE ARG A 43 1.520 -10.561 4.853 1.00 0.00 N ATOM 338 CZ ARG A 43 0.213 -10.718 5.013 1.00 0.00 C ATOM 339 NH1 ARG A 43 -0.616 -9.750 5.273 1.00 0.00 N ATOM 340 NH2 ARG A 43 -0.260 -11.909 4.902 1.00 0.00 N ATOM 0 H ARG A 43 2.794 -6.882 2.155 1.00 0.00 H new ATOM 0 HA ARG A 43 2.598 -8.643 0.344 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.170 -9.973 2.405 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.913 -9.801 2.340 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.674 -7.620 3.642 1.00 0.00 H new ATOM 0 HG3 ARG A 43 0.967 -7.973 3.820 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.325 -9.456 5.028 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.954 -8.738 5.851 1.00 0.00 H new ATOM 0 HE ARG A 43 2.068 -11.396 4.646 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.271 -8.795 5.366 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.611 -9.946 5.383 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.365 -12.689 4.698 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.260 -12.073 5.018 1.00 0.00 H new ATOM 341 N ALA A 44 -0.693 -8.031 0.981 1.00 0.00 N ATOM 342 CA ALA A 44 -2.025 -8.366 0.506 1.00 0.00 C ATOM 343 C ALA A 44 -2.159 -8.093 -0.984 1.00 0.00 C ATOM 344 O ALA A 44 -1.237 -7.657 -1.681 1.00 0.00 O ATOM 345 CB ALA A 44 -3.052 -7.561 1.328 1.00 0.00 C ATOM 0 H ALA A 44 -0.681 -7.345 1.736 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.211 -9.431 0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.059 -7.799 0.986 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -2.957 -7.819 2.383 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -2.867 -6.495 1.197 1.00 0.00 H new ATOM 346 N ARG A 45 -3.512 -8.372 -1.537 1.00 0.00 N ATOM 347 CA ARG A 45 -3.815 -8.260 -2.958 1.00 0.00 C ATOM 348 C ARG A 45 -3.387 -6.924 -3.519 1.00 0.00 C ATOM 349 O ARG A 45 -3.387 -6.710 -4.742 1.00 0.00 O ATOM 350 CB ARG A 45 -5.332 -8.507 -3.177 1.00 0.00 C ATOM 351 CG ARG A 45 -5.751 -8.719 -4.656 1.00 0.00 C ATOM 352 CD ARG A 45 -5.995 -10.194 -4.997 1.00 0.00 C ATOM 353 NE ARG A 45 -4.712 -10.790 -5.448 1.00 0.00 N ATOM 354 CZ ARG A 45 -4.513 -12.073 -5.722 1.00 0.00 C ATOM 355 NH1 ARG A 45 -5.429 -12.992 -5.637 1.00 0.00 N ATOM 356 NH2 ARG A 45 -3.334 -12.424 -6.097 1.00 0.00 N ATOM 0 H ARG A 45 -4.307 -8.657 -0.964 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.247 -9.017 -3.499 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.630 -9.383 -2.601 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.885 -7.658 -2.776 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.658 -8.149 -4.858 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.974 -8.323 -5.310 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.375 -10.727 -4.125 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.750 -10.283 -5.779 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.917 -10.160 -5.556 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.374 -12.745 -5.343 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -5.203 -13.960 -5.864 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.594 -11.726 -6.174 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.139 -13.401 -6.317 1.00 0.00 H new ATOM 357 N HIS A 46 -3.018 -5.876 -2.545 1.00 0.00 N ATOM 358 CA HIS A 46 -2.408 -4.606 -2.923 1.00 0.00 C ATOM 359 C HIS A 46 -3.456 -3.583 -3.292 1.00 0.00 C ATOM 360 O HIS A 46 -4.566 -3.911 -3.735 1.00 0.00 O ATOM 361 CB HIS A 46 -1.472 -4.873 -4.111 1.00 0.00 C ATOM 362 CG HIS A 46 -0.040 -4.537 -3.814 1.00 0.00 C ATOM 363 ND1 HIS A 46 1.072 -5.240 -4.273 1.00 0.00 N ATOM 364 CD2 HIS A 46 0.331 -3.456 -3.028 1.00 0.00 C ATOM 365 CE1 HIS A 46 2.053 -4.507 -3.715 1.00 0.00 C ATOM 366 NE2 HIS A 46 1.700 -3.432 -2.959 1.00 0.00 N ATOM 0 H HIS A 46 -3.167 -5.974 -1.541 1.00 0.00 H new ATOM 0 HA HIS A 46 -1.850 -4.198 -2.080 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.542 -5.923 -4.393 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.806 -4.289 -4.969 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.341 -2.756 -2.554 1.00 0.00 H new ATOM 0 HE1 HIS A 46 3.091 -4.765 -3.863 1.00 0.00 H new ATOM 0 HE2 HIS A 46 2.303 -2.774 -2.465 1.00 0.00 H new ATOM 367 N ALA A 47 -3.092 -2.168 -3.057 1.00 0.00 N ATOM 368 CA ALA A 47 -4.056 -1.083 -3.215 1.00 0.00 C ATOM 369 C ALA A 47 -4.109 -0.615 -4.651 1.00 0.00 C ATOM 370 O ALA A 47 -3.095 -0.584 -5.363 1.00 0.00 O ATOM 371 CB ALA A 47 -3.659 0.038 -2.239 1.00 0.00 C ATOM 0 H ALA A 47 -2.161 -1.862 -2.774 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.065 -1.420 -2.978 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.361 0.867 -2.332 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.681 -0.344 -1.218 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.653 0.386 -2.475 1.00 0.00 H new ATOM 372 N LEU A 48 -5.440 -0.236 -5.171 1.00 0.00 N ATOM 373 CA LEU A 48 -5.600 0.391 -6.481 1.00 0.00 C ATOM 374 C LEU A 48 -4.976 1.768 -6.490 1.00 0.00 C ATOM 375 O LEU A 48 -5.062 2.525 -5.512 1.00 0.00 O ATOM 376 CB LEU A 48 -7.102 0.450 -6.878 1.00 0.00 C ATOM 377 CG LEU A 48 -8.091 -0.489 -6.136 1.00 0.00 C ATOM 378 CD1 LEU A 48 -8.595 0.184 -4.852 1.00 0.00 C ATOM 379 CD2 LEU A 48 -9.288 -0.903 -7.008 1.00 0.00 C ATOM 0 H LEU A 48 -6.313 -0.383 -4.664 1.00 0.00 H new ATOM 0 HA LEU A 48 -5.081 -0.216 -7.223 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.445 1.475 -6.736 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -7.174 0.235 -7.944 1.00 0.00 H new ATOM 0 HG LEU A 48 -7.540 -1.397 -5.892 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -9.288 -0.483 -4.339 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.750 0.401 -4.199 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -9.106 1.113 -5.105 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -9.945 -1.559 -6.437 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -9.840 -0.014 -7.314 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.929 -1.430 -7.892 1.00 0.00 H new ATOM 380 N ARG A 49 -4.294 2.175 -7.737 1.00 0.00 N ATOM 381 CA ARG A 49 -3.729 3.508 -7.920 1.00 0.00 C ATOM 382 C ARG A 49 -4.796 4.528 -8.241 1.00 0.00 C ATOM 383 O ARG A 49 -4.500 5.704 -8.512 1.00 0.00 O ATOM 384 CB ARG A 49 -2.664 3.444 -9.055 1.00 0.00 C ATOM 385 CG ARG A 49 -3.128 2.706 -10.338 1.00 0.00 C ATOM 386 CD ARG A 49 -2.554 3.322 -11.619 1.00 0.00 C ATOM 387 NE ARG A 49 -3.675 3.893 -12.408 1.00 0.00 N ATOM 388 CZ ARG A 49 -3.548 4.697 -13.456 1.00 0.00 C ATOM 389 NH1 ARG A 49 -2.410 5.093 -13.943 1.00 0.00 N ATOM 390 NH2 ARG A 49 -4.627 5.107 -14.022 1.00 0.00 N ATOM 0 H ARG A 49 -4.175 1.559 -8.541 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.261 3.827 -6.989 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -2.375 4.461 -9.321 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -1.772 2.950 -8.670 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.829 1.660 -10.278 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -4.217 2.724 -10.388 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -1.829 4.098 -11.375 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -2.028 2.565 -12.201 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.622 3.647 -12.120 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -1.537 4.784 -13.515 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -2.390 5.713 -14.753 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.535 4.813 -13.662 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.575 5.726 -14.831 1.00 0.00 H new ATOM 391 N GLU A 50 -6.201 4.068 -8.234 1.00 0.00 N ATOM 392 CA GLU A 50 -7.297 4.904 -8.708 1.00 0.00 C ATOM 393 C GLU A 50 -7.851 5.801 -7.627 1.00 0.00 C ATOM 394 O GLU A 50 -8.552 6.794 -7.924 1.00 0.00 O ATOM 395 CB GLU A 50 -8.406 3.975 -9.285 1.00 0.00 C ATOM 396 CG GLU A 50 -7.937 2.661 -9.992 1.00 0.00 C ATOM 397 CD GLU A 50 -8.146 2.530 -11.502 1.00 0.00 C ATOM 398 OE1 GLU A 50 -7.335 3.338 -12.240 1.00 0.00 O ATOM 399 OE2 GLU A 50 -8.966 1.769 -11.998 1.00 0.00 O ATOM 0 H GLU A 50 -6.492 3.149 -7.902 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.919 5.570 -9.484 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.075 3.700 -8.470 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.993 4.552 -9.999 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.872 2.539 -9.793 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.448 1.826 -9.513 1.00 0.00 H new ATOM 400 N ASN A 51 -7.514 5.495 -6.231 1.00 0.00 N ATOM 401 CA ASN A 51 -8.054 6.263 -5.080 1.00 0.00 C ATOM 402 C ASN A 51 -6.882 6.593 -4.175 1.00 0.00 C ATOM 403 O ASN A 51 -7.033 6.928 -2.991 1.00 0.00 O ATOM 404 CB ASN A 51 -8.957 5.256 -4.317 1.00 0.00 C ATOM 405 CG ASN A 51 -8.205 4.189 -3.488 1.00 0.00 C ATOM 406 OD1 ASN A 51 -7.475 3.356 -3.999 1.00 0.00 O ATOM 407 ND2 ASN A 51 -8.383 4.186 -2.196 1.00 0.00 N ATOM 0 H ASN A 51 -6.888 4.736 -5.961 1.00 0.00 H new ATOM 0 HA ASN A 51 -8.583 7.168 -5.379 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -9.613 5.815 -3.649 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -9.596 4.747 -5.039 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -7.913 3.489 -1.618 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -8.992 4.880 -1.764 1.00 0.00 H new ATOM 408 N VAL A 52 -5.540 6.426 -4.776 1.00 0.00 N ATOM 409 CA VAL A 52 -4.322 6.346 -3.969 1.00 0.00 C ATOM 410 C VAL A 52 -3.619 7.675 -3.946 1.00 0.00 C ATOM 411 O VAL A 52 -3.635 8.399 -4.981 1.00 0.00 O ATOM 412 CB VAL A 52 -3.399 5.188 -4.540 1.00 0.00 C ATOM 413 CG1 VAL A 52 -2.193 5.615 -5.416 1.00 0.00 C ATOM 414 CG2 VAL A 52 -2.811 4.273 -3.434 1.00 0.00 C ATOM 0 H VAL A 52 -5.378 6.356 -5.781 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.572 6.105 -2.936 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.118 4.669 -5.174 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.647 4.729 -5.740 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.552 6.160 -6.289 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.531 6.257 -4.835 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.190 3.503 -3.891 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.205 4.870 -2.752 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.624 3.803 -2.881 1.00 0.00 H new ATOM 415 N SER A 53 -2.948 8.150 -2.719 1.00 0.00 N ATOM 416 CA SER A 53 -2.302 9.465 -2.644 1.00 0.00 C ATOM 417 C SER A 53 -0.877 9.354 -2.163 1.00 0.00 C ATOM 418 O SER A 53 -0.561 8.599 -1.230 1.00 0.00 O ATOM 419 CB SER A 53 -3.136 10.447 -1.787 1.00 0.00 C ATOM 420 OG SER A 53 -2.753 11.815 -1.978 1.00 0.00 O ATOM 0 H SER A 53 -2.890 7.606 -1.858 1.00 0.00 H new ATOM 0 HA SER A 53 -2.260 9.877 -3.652 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.191 10.332 -2.035 1.00 0.00 H new ATOM 0 HB3 SER A 53 -3.026 10.187 -0.734 1.00 0.00 H new ATOM 0 HG SER A 53 -3.311 12.392 -1.416 1.00 0.00 H new ATOM 421 N PHE A 54 0.140 10.221 -2.817 1.00 0.00 N ATOM 422 CA PHE A 54 1.565 10.056 -2.565 1.00 0.00 C ATOM 423 C PHE A 54 2.170 11.187 -1.760 1.00 0.00 C ATOM 424 O PHE A 54 1.678 12.320 -1.707 1.00 0.00 O ATOM 425 CB PHE A 54 2.359 9.923 -3.900 1.00 0.00 C ATOM 426 CG PHE A 54 2.477 8.501 -4.475 1.00 0.00 C ATOM 427 CD1 PHE A 54 2.664 7.420 -3.607 1.00 0.00 C ATOM 428 CD2 PHE A 54 2.404 8.276 -5.851 1.00 0.00 C ATOM 429 CE1 PHE A 54 2.774 6.128 -4.109 1.00 0.00 C ATOM 430 CE2 PHE A 54 2.515 6.982 -6.353 1.00 0.00 C ATOM 431 CZ PHE A 54 2.699 5.909 -5.483 1.00 0.00 C ATOM 0 H PHE A 54 -0.087 10.971 -3.470 1.00 0.00 H new ATOM 0 HA PHE A 54 1.647 9.142 -1.978 1.00 0.00 H new ATOM 0 HB2 PHE A 54 1.883 10.558 -4.648 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.364 10.315 -3.743 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.723 7.590 -2.542 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.261 9.106 -6.527 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.917 5.296 -3.435 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.458 6.810 -7.418 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.784 4.906 -5.874 1.00 0.00 H new ATOM 432 N TYR A 55 3.399 10.837 -1.009 1.00 0.00 N ATOM 433 CA TYR A 55 4.137 11.775 -0.169 1.00 0.00 C ATOM 434 C TYR A 55 5.612 11.422 -0.172 1.00 0.00 C ATOM 435 O TYR A 55 5.986 10.274 -0.506 1.00 0.00 O ATOM 436 CB TYR A 55 3.634 11.675 1.302 1.00 0.00 C ATOM 437 CG TYR A 55 2.145 11.326 1.481 1.00 0.00 C ATOM 438 CD1 TYR A 55 1.662 10.018 1.484 1.00 0.00 C ATOM 439 CD2 TYR A 55 1.234 12.392 1.648 1.00 0.00 C ATOM 440 CE1 TYR A 55 0.304 9.767 1.656 1.00 0.00 C ATOM 441 CE2 TYR A 55 -0.122 12.137 1.817 1.00 0.00 C ATOM 442 CZ TYR A 55 -0.585 10.824 1.823 1.00 0.00 C ATOM 443 OH TYR A 55 -1.918 10.573 1.996 1.00 0.00 O ATOM 0 H TYR A 55 3.813 9.905 -1.032 1.00 0.00 H new ATOM 0 HA TYR A 55 3.983 12.780 -0.561 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.229 10.921 1.818 1.00 0.00 H new ATOM 0 HB3 TYR A 55 3.826 12.627 1.797 1.00 0.00 H new ATOM 0 HD1 TYR A 55 2.347 9.193 1.352 1.00 0.00 H new ATOM 0 HD2 TYR A 55 1.593 13.411 1.644 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.060 8.750 1.660 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.815 12.956 1.943 1.00 0.00 H new ATOM 0 HH TYR A 55 -2.400 11.420 2.099 1.00 0.00 H new ATOM 444 N ALA A 56 6.610 12.453 0.186 1.00 0.00 N ATOM 445 CA ALA A 56 8.043 12.175 0.265 1.00 0.00 C ATOM 446 C ALA A 56 8.407 11.413 1.516 1.00 0.00 C ATOM 447 O ALA A 56 9.495 10.813 1.609 1.00 0.00 O ATOM 448 CB ALA A 56 8.786 13.522 0.157 1.00 0.00 C ATOM 0 H ALA A 56 6.365 13.420 0.400 1.00 0.00 H new ATOM 0 HA ALA A 56 8.343 11.524 -0.556 1.00 0.00 H new ATOM 0 HB1 ALA A 56 9.861 13.350 0.213 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.543 13.996 -0.794 1.00 0.00 H new ATOM 0 HB3 ALA A 56 8.480 14.173 0.976 1.00 0.00 H new ATOM 449 N ASN A 57 7.451 11.441 2.645 1.00 0.00 N ATOM 450 CA ASN A 57 7.628 10.596 3.821 1.00 0.00 C ATOM 451 C ASN A 57 6.331 10.424 4.579 1.00 0.00 C ATOM 452 O ASN A 57 5.306 11.052 4.283 1.00 0.00 O ATOM 453 CB ASN A 57 8.731 11.182 4.749 1.00 0.00 C ATOM 454 CG ASN A 57 8.288 11.714 6.116 1.00 0.00 C ATOM 455 OD1 ASN A 57 7.253 12.508 6.174 1.00 0.00 O flip ATOM 456 ND2 ASN A 57 8.861 11.421 7.156 1.00 0.00 N flip ATOM 0 H ASN A 57 6.625 12.038 2.676 1.00 0.00 H new ATOM 0 HA ASN A 57 7.944 9.610 3.480 1.00 0.00 H new ATOM 0 HB2 ASN A 57 9.479 10.407 4.915 1.00 0.00 H new ATOM 0 HB3 ASN A 57 9.225 11.994 4.215 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.672 10.802 7.135 1.00 0.00 H new ATOM 0 HD22 ASN A 57 8.528 11.795 8.045 1.00 0.00 H new ATOM 457 N ALA A 58 6.376 9.485 5.723 1.00 0.00 N ATOM 458 CA ALA A 58 5.199 9.165 6.524 1.00 0.00 C ATOM 459 C ALA A 58 4.676 10.382 7.251 1.00 0.00 C ATOM 460 O ALA A 58 3.467 10.656 7.265 1.00 0.00 O ATOM 461 CB ALA A 58 5.575 8.021 7.485 1.00 0.00 C ATOM 0 H ALA A 58 7.224 9.005 6.023 1.00 0.00 H new ATOM 0 HA ALA A 58 4.383 8.838 5.880 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.711 7.761 8.097 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.887 7.150 6.909 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.393 8.342 8.130 1.00 0.00 H new ATOM 462 N SER A 59 5.670 11.200 7.978 1.00 0.00 N ATOM 463 CA SER A 59 5.269 12.295 8.857 1.00 0.00 C ATOM 464 C SER A 59 4.338 13.254 8.153 1.00 0.00 C ATOM 465 O SER A 59 3.660 14.080 8.787 1.00 0.00 O ATOM 466 CB SER A 59 6.503 13.024 9.445 1.00 0.00 C ATOM 467 OG SER A 59 6.241 13.622 10.720 1.00 0.00 O ATOM 0 H SER A 59 6.678 11.058 7.916 1.00 0.00 H new ATOM 0 HA SER A 59 4.717 11.864 9.692 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.325 12.315 9.544 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.830 13.795 8.748 1.00 0.00 H new ATOM 0 HG SER A 59 7.051 14.066 11.046 1.00 0.00 H new ATOM 468 N GLU A 60 4.259 13.154 6.680 1.00 0.00 N ATOM 469 CA GLU A 60 3.286 13.919 5.905 1.00 0.00 C ATOM 470 C GLU A 60 1.925 13.265 5.926 1.00 0.00 C ATOM 471 O GLU A 60 0.936 13.842 6.399 1.00 0.00 O ATOM 472 CB GLU A 60 3.807 14.074 4.448 1.00 0.00 C ATOM 473 CG GLU A 60 2.728 14.196 3.321 1.00 0.00 C ATOM 474 CD GLU A 60 2.557 15.541 2.613 1.00 0.00 C ATOM 475 OE1 GLU A 60 2.538 16.609 3.459 1.00 0.00 O ATOM 476 OE2 GLU A 60 2.447 15.646 1.398 1.00 0.00 O ATOM 0 H GLU A 60 4.866 12.557 6.118 1.00 0.00 H new ATOM 0 HA GLU A 60 3.171 14.905 6.356 1.00 0.00 H new ATOM 0 HB2 GLU A 60 4.442 14.959 4.407 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.440 13.216 4.221 1.00 0.00 H new ATOM 0 HG2 GLU A 60 2.957 13.449 2.561 1.00 0.00 H new ATOM 0 HG3 GLU A 60 1.765 13.925 3.754 1.00 0.00 H new ATOM 477 N ALA A 61 1.823 11.920 5.317 1.00 0.00 N ATOM 478 CA ALA A 61 0.608 11.118 5.419 1.00 0.00 C ATOM 479 C ALA A 61 0.099 11.033 6.838 1.00 0.00 C ATOM 480 O ALA A 61 -1.048 10.609 7.083 1.00 0.00 O ATOM 481 CB ALA A 61 0.900 9.741 4.801 1.00 0.00 C ATOM 0 H ALA A 61 2.578 11.473 4.797 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.202 11.594 4.866 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.008 9.118 4.863 1.00 0.00 H new ATOM 0 HB2 ALA A 61 1.185 9.864 3.756 1.00 0.00 H new ATOM 0 HB3 ALA A 61 1.715 9.263 5.345 1.00 0.00 H new ATOM 482 N LEU A 62 1.003 11.461 7.926 1.00 0.00 N ATOM 483 CA LEU A 62 0.543 11.583 9.310 1.00 0.00 C ATOM 484 C LEU A 62 -0.108 12.928 9.534 1.00 0.00 C ATOM 485 O LEU A 62 -1.198 13.039 10.112 1.00 0.00 O ATOM 486 CB LEU A 62 1.724 11.361 10.296 1.00 0.00 C ATOM 487 CG LEU A 62 1.414 10.796 11.708 1.00 0.00 C ATOM 488 CD1 LEU A 62 2.153 11.614 12.777 1.00 0.00 C ATOM 489 CD2 LEU A 62 -0.090 10.770 12.023 1.00 0.00 C ATOM 0 H LEU A 62 1.986 11.695 7.788 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.204 10.812 9.499 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.433 10.686 9.817 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.232 12.317 10.426 1.00 0.00 H new ATOM 0 HG LEU A 62 1.763 9.764 11.718 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.929 11.210 13.764 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.227 11.560 12.598 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.829 12.653 12.729 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.245 10.365 13.023 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.489 11.783 11.975 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.604 10.143 11.294 1.00 0.00 H new ATOM 490 N ALA A 63 0.652 14.106 9.064 1.00 0.00 N ATOM 491 CA ALA A 63 0.081 15.451 9.047 1.00 0.00 C ATOM 492 C ALA A 63 -1.263 15.468 8.359 1.00 0.00 C ATOM 493 O ALA A 63 -2.130 16.309 8.648 1.00 0.00 O ATOM 494 CB ALA A 63 1.102 16.392 8.383 1.00 0.00 C ATOM 0 H ALA A 63 1.613 14.058 8.725 1.00 0.00 H new ATOM 0 HA ALA A 63 -0.109 15.797 10.063 1.00 0.00 H new ATOM 0 HB1 ALA A 63 0.700 17.405 8.357 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.030 16.384 8.955 1.00 0.00 H new ATOM 0 HB3 ALA A 63 1.300 16.054 7.366 1.00 0.00 H new ATOM 495 N ALA A 64 -1.509 14.418 7.346 1.00 0.00 N ATOM 496 CA ALA A 64 -2.824 14.226 6.739 1.00 0.00 C ATOM 497 C ALA A 64 -3.781 13.662 7.774 1.00 0.00 C ATOM 498 O ALA A 64 -4.965 14.011 7.853 1.00 0.00 O ATOM 499 CB ALA A 64 -2.651 13.305 5.523 1.00 0.00 C ATOM 0 H ALA A 64 -0.794 13.773 7.011 1.00 0.00 H new ATOM 0 HA ALA A 64 -3.253 15.168 6.397 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -3.619 13.143 5.048 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -1.970 13.769 4.809 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -2.241 12.348 5.847 1.00 0.00 H new ATOM 500 N GLY A 65 -3.193 12.630 8.663 1.00 0.00 N ATOM 501 CA GLY A 65 -3.913 12.097 9.816 1.00 0.00 C ATOM 502 C GLY A 65 -4.371 10.679 9.521 1.00 0.00 C ATOM 503 O GLY A 65 -5.362 10.172 10.061 1.00 0.00 O ATOM 0 H GLY A 65 -2.264 12.232 8.530 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -3.269 12.106 10.695 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -4.773 12.727 10.044 1.00 0.00 H new ATOM 504 N PHE A 66 -3.564 9.961 8.509 1.00 0.00 N ATOM 505 CA PHE A 66 -3.951 8.663 7.970 1.00 0.00 C ATOM 506 C PHE A 66 -3.401 7.523 8.790 1.00 0.00 C ATOM 507 O PHE A 66 -2.789 7.738 9.859 1.00 0.00 O ATOM 508 CB PHE A 66 -3.430 8.533 6.502 1.00 0.00 C ATOM 509 CG PHE A 66 -4.263 7.610 5.599 1.00 0.00 C ATOM 510 CD1 PHE A 66 -5.618 7.408 5.916 1.00 0.00 C ATOM 511 CD2 PHE A 66 -3.704 6.949 4.505 1.00 0.00 C ATOM 512 CE1 PHE A 66 -6.398 6.560 5.139 1.00 0.00 C ATOM 513 CE2 PHE A 66 -4.489 6.099 3.730 1.00 0.00 C ATOM 514 CZ PHE A 66 -5.832 5.904 4.048 1.00 0.00 C ATOM 0 H PHE A 66 -2.691 10.324 8.126 1.00 0.00 H new ATOM 0 HA PHE A 66 -5.039 8.605 7.999 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -3.400 9.526 6.053 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -2.405 8.164 6.527 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -6.054 7.913 6.765 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -2.663 7.096 4.259 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -7.440 6.410 5.380 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -4.057 5.590 2.881 1.00 0.00 H new ATOM 0 HZ PHE A 66 -6.436 5.242 3.446 1.00 0.00 H new ATOM 515 N ARG A 67 -3.578 6.148 8.276 1.00 0.00 N ATOM 516 CA ARG A 67 -3.225 4.980 9.088 1.00 0.00 C ATOM 517 C ARG A 67 -1.842 4.472 8.765 1.00 0.00 C ATOM 518 O ARG A 67 -1.566 3.964 7.671 1.00 0.00 O ATOM 519 CB ARG A 67 -4.325 3.900 8.915 1.00 0.00 C ATOM 520 CG ARG A 67 -3.823 2.437 8.806 1.00 0.00 C ATOM 521 CD ARG A 67 -3.112 1.957 10.078 1.00 0.00 C ATOM 522 NE ARG A 67 -3.638 0.612 10.426 1.00 0.00 N ATOM 523 CZ ARG A 67 -4.233 0.289 11.567 1.00 0.00 C ATOM 524 NH1 ARG A 67 -4.434 1.116 12.550 1.00 0.00 N ATOM 525 NH2 ARG A 67 -4.636 -0.925 11.703 1.00 0.00 N ATOM 0 H ARG A 67 -3.946 5.926 7.351 1.00 0.00 H new ATOM 0 HA ARG A 67 -3.185 5.262 10.140 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.010 3.967 9.760 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.900 4.135 8.019 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -4.669 1.782 8.599 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -3.141 2.354 7.960 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.035 1.914 9.918 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.285 2.656 10.896 1.00 0.00 H new ATOM 0 HE ARG A 67 -3.533 -0.125 9.729 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.126 2.085 12.472 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -4.899 0.795 13.399 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -4.493 -1.597 10.949 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -5.098 -1.215 12.565 1.00 0.00 H new ATOM 526 N PRO A 68 -0.818 4.645 9.823 1.00 0.00 N ATOM 527 CA PRO A 68 0.654 4.245 9.755 1.00 0.00 C ATOM 528 C PRO A 68 0.916 2.798 9.393 1.00 0.00 C ATOM 529 O PRO A 68 0.688 1.890 10.219 1.00 0.00 O ATOM 530 CB PRO A 68 1.237 4.482 11.151 1.00 0.00 C ATOM 531 CG PRO A 68 0.358 5.635 11.657 1.00 0.00 C ATOM 532 CD PRO A 68 -1.042 5.256 11.160 1.00 0.00 C ATOM 0 HA PRO A 68 1.107 4.840 8.962 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.159 3.598 11.784 1.00 0.00 H new ATOM 0 HB3 PRO A 68 2.292 4.755 11.114 1.00 0.00 H new ATOM 0 HG2 PRO A 68 0.390 5.718 12.743 1.00 0.00 H new ATOM 0 HG3 PRO A 68 0.682 6.595 11.254 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.526 4.555 11.839 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.688 6.131 11.092 1.00 0.00 H new ATOM 533 N CYS A 69 1.444 2.489 8.048 1.00 0.00 N ATOM 534 CA CYS A 69 1.905 1.156 7.657 1.00 0.00 C ATOM 535 C CYS A 69 3.390 1.193 7.355 1.00 0.00 C ATOM 536 O CYS A 69 3.879 1.553 6.276 1.00 0.00 O ATOM 537 CB CYS A 69 1.003 0.655 6.518 1.00 0.00 C ATOM 538 SG CYS A 69 1.066 -1.129 6.267 1.00 0.00 S ATOM 0 H CYS A 69 1.521 3.184 7.305 1.00 0.00 H new ATOM 0 HA CYS A 69 1.812 0.427 8.462 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -0.026 0.946 6.728 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.293 1.153 5.593 1.00 0.00 H new ATOM 0 HG CYS A 69 1.757 -1.393 5.198 1.00 0.00 H new ATOM 539 N LYS A 70 4.262 0.796 8.506 1.00 0.00 N ATOM 540 CA LYS A 70 5.714 0.917 8.493 1.00 0.00 C ATOM 541 C LYS A 70 6.328 -0.195 7.673 1.00 0.00 C ATOM 542 O LYS A 70 6.526 -0.060 6.453 1.00 0.00 O ATOM 543 CB LYS A 70 6.251 0.885 9.950 1.00 0.00 C ATOM 544 CG LYS A 70 5.867 2.136 10.779 1.00 0.00 C ATOM 545 CD LYS A 70 6.572 3.429 10.358 1.00 0.00 C ATOM 546 CE LYS A 70 6.127 4.570 11.282 1.00 0.00 C ATOM 547 NZ LYS A 70 5.996 5.811 10.497 1.00 0.00 N ATOM 0 H LYS A 70 3.893 0.414 9.377 1.00 0.00 H new ATOM 0 HA LYS A 70 5.991 1.867 8.035 1.00 0.00 H new ATOM 0 HB2 LYS A 70 5.868 -0.004 10.450 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.337 0.794 9.926 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.790 2.286 10.706 1.00 0.00 H new ATOM 0 HG3 LYS A 70 6.091 1.942 11.828 1.00 0.00 H new ATOM 0 HD2 LYS A 70 7.653 3.302 10.412 1.00 0.00 H new ATOM 0 HD3 LYS A 70 6.331 3.668 9.322 1.00 0.00 H new ATOM 0 HE2 LYS A 70 5.176 4.322 11.753 1.00 0.00 H new ATOM 0 HE3 LYS A 70 6.853 4.708 12.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 5.694 6.586 11.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 6.913 6.049 10.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 5.288 5.675 9.747 1.00 0.00 H new ATOM 548 N ARG A 71 6.712 -1.426 8.397 1.00 0.00 N ATOM 549 CA ARG A 71 7.122 -2.630 7.659 1.00 0.00 C ATOM 550 C ARG A 71 5.972 -3.032 6.751 1.00 0.00 C ATOM 551 O ARG A 71 6.064 -2.941 5.523 1.00 0.00 O ATOM 552 CB ARG A 71 7.497 -3.755 8.651 1.00 0.00 C ATOM 553 CG ARG A 71 8.044 -3.276 10.023 1.00 0.00 C ATOM 554 CD ARG A 71 9.523 -2.875 9.958 1.00 0.00 C ATOM 555 NE ARG A 71 10.083 -2.930 11.332 1.00 0.00 N ATOM 556 CZ ARG A 71 10.648 -3.992 11.892 1.00 0.00 C ATOM 557 NH1 ARG A 71 10.794 -5.141 11.302 1.00 0.00 N ATOM 558 NH2 ARG A 71 11.077 -3.869 13.098 1.00 0.00 N ATOM 0 H ARG A 71 6.719 -1.521 9.413 1.00 0.00 H new ATOM 0 HA ARG A 71 8.006 -2.437 7.051 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.615 -4.372 8.825 1.00 0.00 H new ATOM 0 HB3 ARG A 71 8.246 -4.394 8.183 1.00 0.00 H new ATOM 0 HG2 ARG A 71 7.455 -2.426 10.369 1.00 0.00 H new ATOM 0 HG3 ARG A 71 7.918 -4.071 10.758 1.00 0.00 H new ATOM 0 HD2 ARG A 71 10.070 -3.548 9.298 1.00 0.00 H new ATOM 0 HD3 ARG A 71 9.626 -1.871 9.546 1.00 0.00 H new ATOM 0 HE ARG A 71 10.029 -2.080 11.893 1.00 0.00 H new ATOM 0 HH11 ARG A 71 10.464 -5.269 10.345 1.00 0.00 H new ATOM 0 HH12 ARG A 71 11.239 -5.915 11.796 1.00 0.00 H new ATOM 0 HH21 ARG A 71 10.976 -2.979 13.587 1.00 0.00 H new ATOM 0 HH22 ARG A 71 11.518 -4.661 13.566 1.00 0.00 H new ATOM 559 N CYS A 72 4.777 -3.570 7.434 1.00 0.00 N ATOM 560 CA CYS A 72 3.499 -3.805 6.782 1.00 0.00 C ATOM 561 C CYS A 72 2.500 -4.394 7.777 1.00 0.00 C ATOM 562 O CYS A 72 2.158 -5.581 7.788 1.00 0.00 O ATOM 563 CB CYS A 72 3.683 -4.606 5.482 1.00 0.00 C ATOM 564 SG CYS A 72 3.594 -3.479 4.048 1.00 0.00 S ATOM 0 H CYS A 72 4.773 -3.815 8.424 1.00 0.00 H new ATOM 0 HA CYS A 72 3.061 -2.860 6.459 1.00 0.00 H new ATOM 0 HB2 CYS A 72 4.644 -5.121 5.493 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.912 -5.372 5.403 1.00 0.00 H new ATOM 0 HG CYS A 72 3.389 -2.264 4.463 1.00 0.00 H new