USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 430 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 12 GLN : amide:sc= 0.112 X(o=0.11,f=0.46) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -0.163 X(o=-0.16,f=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N TYR A 2 1.101 1.570 -2.731 1.00 0.00 N ATOM 19 CA TYR A 2 -0.102 2.173 -3.364 1.00 0.00 C ATOM 20 C TYR A 2 -0.909 3.052 -2.346 1.00 0.00 C ATOM 21 O TYR A 2 -1.290 2.587 -1.267 1.00 0.00 O ATOM 22 CB TYR A 2 -0.998 1.055 -3.966 1.00 0.00 C ATOM 23 CG TYR A 2 -0.431 0.283 -5.176 1.00 0.00 C ATOM 24 CD1 TYR A 2 0.352 -0.862 -4.983 1.00 0.00 C ATOM 25 CD2 TYR A 2 -0.708 0.707 -6.477 1.00 0.00 C ATOM 26 CE1 TYR A 2 0.860 -1.559 -6.078 1.00 0.00 C ATOM 27 CE2 TYR A 2 -0.209 0.005 -7.572 1.00 0.00 C ATOM 28 CZ TYR A 2 0.579 -1.125 -7.370 1.00 0.00 C ATOM 29 OH TYR A 2 1.075 -1.803 -8.451 1.00 0.00 O ATOM 0 HA TYR A 2 0.228 2.832 -4.167 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -1.219 0.336 -3.178 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -1.946 1.503 -4.263 1.00 0.00 H new ATOM 0 HD1 TYR A 2 0.563 -1.206 -3.981 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -1.314 1.587 -6.636 1.00 0.00 H new ATOM 0 HE1 TYR A 2 1.472 -2.436 -5.924 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.433 0.337 -8.575 1.00 0.00 H new ATOM 0 HH TYR A 2 0.780 -1.364 -9.276 1.00 0.00 H new ATOM 39 N LEU A 3 -1.189 4.313 -2.718 1.00 0.00 N ATOM 40 CA LEU A 3 -2.050 5.251 -1.940 1.00 0.00 C ATOM 41 C LEU A 3 -3.474 5.475 -2.572 1.00 0.00 C ATOM 42 O LEU A 3 -3.765 5.070 -3.701 1.00 0.00 O ATOM 43 CB LEU A 3 -1.236 6.556 -1.656 1.00 0.00 C ATOM 44 CG LEU A 3 -1.054 7.643 -2.761 1.00 0.00 C ATOM 45 CD1 LEU A 3 -0.515 8.932 -2.127 1.00 0.00 C ATOM 46 CD2 LEU A 3 -0.114 7.248 -3.919 1.00 0.00 C ATOM 0 H LEU A 3 -0.824 4.725 -3.577 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.300 4.800 -0.980 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.703 7.044 -0.801 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.238 6.249 -1.342 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.045 7.775 -3.196 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.388 9.691 -2.899 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.220 9.291 -1.377 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.446 8.731 -1.654 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.053 8.068 -4.634 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.880 7.036 -3.525 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.504 6.360 -4.417 1.00 0.00 H new ATOM 58 N THR A 4 -4.383 6.129 -1.824 1.00 0.00 N ATOM 59 CA THR A 4 -5.775 6.437 -2.299 1.00 0.00 C ATOM 60 C THR A 4 -5.833 7.621 -3.334 1.00 0.00 C ATOM 61 O THR A 4 -4.966 8.495 -3.345 1.00 0.00 O ATOM 62 CB THR A 4 -6.631 6.684 -1.010 1.00 0.00 C ATOM 63 OG1 THR A 4 -6.615 5.525 -0.179 1.00 0.00 O ATOM 64 CG2 THR A 4 -8.120 7.001 -1.207 1.00 0.00 C ATOM 0 H THR A 4 -4.191 6.463 -0.879 1.00 0.00 H new ATOM 0 HA THR A 4 -6.182 5.602 -2.869 1.00 0.00 H new ATOM 0 HB THR A 4 -6.154 7.567 -0.584 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.151 5.691 0.624 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.592 7.149 -0.236 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.223 7.908 -1.803 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.604 6.171 -1.723 1.00 0.00 H new ATOM 72 N LEU A 5 -6.891 7.690 -4.172 1.00 0.00 N ATOM 73 CA LEU A 5 -7.131 8.823 -5.131 1.00 0.00 C ATOM 74 C LEU A 5 -7.126 10.264 -4.512 1.00 0.00 C ATOM 75 O LEU A 5 -6.403 11.142 -4.996 1.00 0.00 O ATOM 76 CB LEU A 5 -8.421 8.474 -5.942 1.00 0.00 C ATOM 77 CG LEU A 5 -8.761 9.337 -7.197 1.00 0.00 C ATOM 78 CD1 LEU A 5 -9.682 8.568 -8.167 1.00 0.00 C ATOM 79 CD2 LEU A 5 -9.467 10.663 -6.861 1.00 0.00 C ATOM 0 H LEU A 5 -7.610 6.968 -4.213 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.272 8.898 -5.797 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.341 7.436 -6.264 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.269 8.531 -5.259 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.795 9.556 -7.651 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.902 9.193 -9.032 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.184 7.656 -8.496 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -10.611 8.311 -7.659 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.672 11.209 -7.782 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.405 10.455 -6.346 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.825 11.264 -6.218 1.00 0.00 H new ATOM 91 N GLN A 6 -7.887 10.494 -3.426 1.00 0.00 N ATOM 92 CA GLN A 6 -7.778 11.734 -2.596 1.00 0.00 C ATOM 93 C GLN A 6 -6.355 12.025 -1.996 1.00 0.00 C ATOM 94 O GLN A 6 -5.877 13.159 -2.084 1.00 0.00 O ATOM 95 CB GLN A 6 -8.873 11.654 -1.494 1.00 0.00 C ATOM 96 CG GLN A 6 -9.138 12.974 -0.720 1.00 0.00 C ATOM 97 CD GLN A 6 -9.665 12.769 0.703 1.00 0.00 C ATOM 98 OE1 GLN A 6 -8.905 12.643 1.657 1.00 0.00 O ATOM 99 NE2 GLN A 6 -10.958 12.720 0.907 1.00 0.00 N ATOM 0 H GLN A 6 -8.593 9.838 -3.091 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.936 12.588 -3.254 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.806 11.330 -1.956 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.588 10.884 -0.777 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -8.212 13.548 -0.674 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.857 13.573 -1.279 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.602 12.823 0.123 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.321 12.579 1.850 1.00 0.00 H new ATOM 108 N GLU A 7 -5.679 11.009 -1.427 1.00 0.00 N ATOM 109 CA GLU A 7 -4.251 11.110 -1.001 1.00 0.00 C ATOM 110 C GLU A 7 -3.223 11.392 -2.155 1.00 0.00 C ATOM 111 O GLU A 7 -2.277 12.153 -1.945 1.00 0.00 O ATOM 112 CB GLU A 7 -3.863 9.827 -0.216 1.00 0.00 C ATOM 113 CG GLU A 7 -4.632 9.547 1.103 1.00 0.00 C ATOM 114 CD GLU A 7 -4.333 8.184 1.735 1.00 0.00 C ATOM 115 OE1 GLU A 7 -3.951 7.194 1.111 1.00 0.00 O ATOM 116 OE2 GLU A 7 -4.573 8.184 3.075 1.00 0.00 O ATOM 0 H GLU A 7 -6.095 10.096 -1.246 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.187 11.993 -0.365 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.001 8.971 -0.877 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.800 9.881 0.017 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.389 10.328 1.823 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -5.702 9.616 0.907 1.00 0.00 H new ATOM 123 N TRP A 8 -3.414 10.827 -3.366 1.00 0.00 N ATOM 124 CA TRP A 8 -2.695 11.249 -4.601 1.00 0.00 C ATOM 125 C TRP A 8 -2.923 12.749 -4.997 1.00 0.00 C ATOM 126 O TRP A 8 -1.937 13.463 -5.175 1.00 0.00 O ATOM 127 CB TRP A 8 -3.027 10.222 -5.718 1.00 0.00 C ATOM 128 CG TRP A 8 -2.225 10.410 -7.014 1.00 0.00 C ATOM 129 CD1 TRP A 8 -0.951 9.869 -7.296 1.00 0.00 C ATOM 130 CD2 TRP A 8 -2.569 11.153 -8.131 1.00 0.00 C ATOM 131 NE1 TRP A 8 -0.493 10.259 -8.571 1.00 0.00 N ATOM 132 CE2 TRP A 8 -1.508 11.059 -9.066 1.00 0.00 C ATOM 133 CE3 TRP A 8 -3.712 11.942 -8.421 1.00 0.00 C ATOM 134 CZ2 TRP A 8 -1.575 11.769 -10.290 1.00 0.00 C ATOM 135 CZ3 TRP A 8 -3.749 12.637 -9.628 1.00 0.00 C ATOM 136 CH2 TRP A 8 -2.697 12.557 -10.546 1.00 0.00 C ATOM 0 H TRP A 8 -4.071 10.063 -3.522 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.620 11.233 -4.419 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.846 9.217 -5.336 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -4.090 10.288 -5.950 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.397 9.236 -6.619 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.386 10.009 -9.025 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.534 12.002 -7.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.773 11.701 -11.011 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -4.608 13.250 -9.859 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -2.754 13.115 -11.469 1.00 0.00 H new ATOM 147 N ASN A 9 -4.173 13.245 -5.084 1.00 0.00 N ATOM 148 CA ASN A 9 -4.465 14.705 -5.247 1.00 0.00 C ATOM 149 C ASN A 9 -3.863 15.635 -4.134 1.00 0.00 C ATOM 150 O ASN A 9 -3.225 16.633 -4.470 1.00 0.00 O ATOM 151 CB ASN A 9 -6.011 14.821 -5.382 1.00 0.00 C ATOM 152 CG ASN A 9 -6.575 16.164 -5.874 1.00 0.00 C ATOM 153 OD1 ASN A 9 -5.939 16.970 -6.544 1.00 0.00 O ATOM 154 ND2 ASN A 9 -7.827 16.430 -5.591 1.00 0.00 N ATOM 0 H ASN A 9 -5.009 12.662 -5.045 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.960 15.080 -6.137 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -6.350 14.042 -6.065 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -6.452 14.606 -4.409 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -8.253 17.294 -5.927 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.375 15.773 -5.035 1.00 0.00 H new ATOM 161 N ALA A 10 -3.981 15.291 -2.835 1.00 0.00 N ATOM 162 CA ALA A 10 -3.166 15.921 -1.755 1.00 0.00 C ATOM 163 C ALA A 10 -1.598 15.810 -1.851 1.00 0.00 C ATOM 164 O ALA A 10 -0.899 16.700 -1.360 1.00 0.00 O ATOM 165 CB ALA A 10 -3.709 15.356 -0.430 1.00 0.00 C ATOM 0 H ALA A 10 -4.631 14.580 -2.500 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.288 17.000 -1.851 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.150 15.782 0.403 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.763 15.614 -0.329 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.599 14.272 -0.425 1.00 0.00 H new ATOM 171 N ARG A 11 -1.041 14.771 -2.504 1.00 0.00 N ATOM 172 CA ARG A 11 0.374 14.758 -2.988 1.00 0.00 C ATOM 173 C ARG A 11 0.768 15.793 -4.101 1.00 0.00 C ATOM 174 O ARG A 11 1.944 16.166 -4.155 1.00 0.00 O ATOM 175 CB ARG A 11 0.770 13.298 -3.394 1.00 0.00 C ATOM 176 CG ARG A 11 1.772 12.596 -2.450 1.00 0.00 C ATOM 177 CD ARG A 11 1.140 12.152 -1.118 1.00 0.00 C ATOM 178 NE ARG A 11 2.200 11.725 -0.160 1.00 0.00 N ATOM 179 CZ ARG A 11 2.603 12.419 0.908 1.00 0.00 C ATOM 180 NH1 ARG A 11 2.069 13.557 1.284 1.00 0.00 N ATOM 181 NH2 ARG A 11 3.584 11.944 1.619 1.00 0.00 N ATOM 0 H ARG A 11 -1.550 13.913 -2.716 1.00 0.00 H new ATOM 0 HA ARG A 11 0.958 15.107 -2.137 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.137 12.695 -3.447 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.197 13.321 -4.397 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.189 11.725 -2.956 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.602 13.272 -2.244 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.562 12.972 -0.690 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.446 11.330 -1.293 1.00 0.00 H new ATOM 0 HE ARG A 11 2.655 10.829 -0.335 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.300 13.961 0.750 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.423 14.038 2.111 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.025 11.063 1.356 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.912 12.453 2.440 1.00 0.00 H new ATOM 195 N GLN A 12 -0.154 16.284 -4.960 1.00 0.00 N ATOM 196 CA GLN A 12 0.103 17.498 -5.792 1.00 0.00 C ATOM 197 C GLN A 12 0.290 18.789 -4.919 1.00 0.00 C ATOM 198 O GLN A 12 -0.409 18.990 -3.921 1.00 0.00 O ATOM 199 CB GLN A 12 -1.034 17.712 -6.840 1.00 0.00 C ATOM 200 CG GLN A 12 -0.986 16.833 -8.118 1.00 0.00 C ATOM 201 CD GLN A 12 -1.777 15.531 -8.113 1.00 0.00 C ATOM 202 OE1 GLN A 12 -2.960 15.489 -8.432 1.00 0.00 O ATOM 203 NE2 GLN A 12 -1.134 14.430 -7.824 1.00 0.00 N ATOM 0 H GLN A 12 -1.075 15.869 -5.100 1.00 0.00 H new ATOM 0 HA GLN A 12 1.039 17.322 -6.321 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.989 17.538 -6.344 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.020 18.758 -7.147 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.340 17.437 -8.954 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.057 16.591 -8.319 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.150 14.469 -7.559 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.617 13.532 -7.864 1.00 0.00 H new ATOM 212 N ARG A 13 1.228 19.674 -5.322 1.00 0.00 N ATOM 213 CA ARG A 13 1.606 20.891 -4.531 1.00 0.00 C ATOM 214 C ARG A 13 0.445 21.843 -4.060 1.00 0.00 C ATOM 215 O ARG A 13 0.494 22.354 -2.939 1.00 0.00 O ATOM 216 CB ARG A 13 2.704 21.656 -5.330 1.00 0.00 C ATOM 217 CG ARG A 13 3.620 22.559 -4.466 1.00 0.00 C ATOM 218 CD ARG A 13 4.480 23.518 -5.311 1.00 0.00 C ATOM 219 NE ARG A 13 5.466 24.209 -4.433 1.00 0.00 N ATOM 220 CZ ARG A 13 6.174 25.291 -4.758 1.00 0.00 C ATOM 221 NH1 ARG A 13 6.032 25.942 -5.887 1.00 0.00 N ATOM 222 NH2 ARG A 13 7.056 25.728 -3.906 1.00 0.00 N ATOM 0 H ARG A 13 1.747 19.577 -6.195 1.00 0.00 H new ATOM 0 HA ARG A 13 1.975 20.523 -3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.324 20.930 -5.856 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.220 22.272 -6.088 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.006 23.140 -3.778 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.273 21.932 -3.859 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.999 22.964 -6.093 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.844 24.251 -5.808 1.00 0.00 H new ATOM 0 HE ARG A 13 5.612 23.820 -3.501 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.349 25.626 -6.575 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.605 26.764 -6.077 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.190 25.245 -3.018 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.613 26.554 -4.127 1.00 0.00 H new ATOM 236 N ARG A 14 -0.592 22.052 -4.891 1.00 0.00 N ATOM 237 CA ARG A 14 -1.932 22.484 -4.411 1.00 0.00 C ATOM 238 C ARG A 14 -3.041 21.584 -5.070 1.00 0.00 C ATOM 239 O ARG A 14 -3.110 21.570 -6.307 1.00 0.00 O ATOM 240 CB ARG A 14 -2.164 23.995 -4.707 1.00 0.00 C ATOM 241 CG ARG A 14 -1.754 24.929 -3.541 1.00 0.00 C ATOM 242 CD ARG A 14 -1.847 26.431 -3.866 1.00 0.00 C ATOM 243 NE ARG A 14 -0.655 26.862 -4.647 1.00 0.00 N ATOM 244 CZ ARG A 14 -0.420 28.100 -5.077 1.00 0.00 C ATOM 245 NH1 ARG A 14 -1.256 29.095 -4.917 1.00 0.00 N ATOM 246 NH2 ARG A 14 0.703 28.335 -5.692 1.00 0.00 N ATOM 0 H ARG A 14 -0.535 21.930 -5.902 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.986 22.359 -3.330 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.600 24.272 -5.598 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.218 24.154 -4.934 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.389 24.716 -2.681 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.730 24.696 -3.248 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.755 26.632 -4.434 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.914 27.007 -2.943 1.00 0.00 H new ATOM 0 HE ARG A 14 0.040 26.149 -4.871 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.145 28.943 -4.440 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.019 30.022 -5.269 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.375 27.581 -5.833 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.911 29.274 -6.033 1.00 0.00 H new ATOM 260 N PRO A 15 -3.952 20.873 -4.335 1.00 0.00 N ATOM 261 CA PRO A 15 -5.127 20.196 -4.955 1.00 0.00 C ATOM 262 C PRO A 15 -6.247 21.169 -5.462 1.00 0.00 C ATOM 263 O PRO A 15 -6.216 22.386 -5.246 1.00 0.00 O ATOM 264 CB PRO A 15 -5.575 19.261 -3.812 1.00 0.00 C ATOM 265 CG PRO A 15 -5.190 19.983 -2.522 1.00 0.00 C ATOM 266 CD PRO A 15 -3.880 20.690 -2.869 1.00 0.00 C ATOM 0 HA PRO A 15 -4.886 19.675 -5.881 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.648 19.076 -3.853 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.082 18.291 -3.882 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.958 20.694 -2.218 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.059 19.283 -1.697 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -3.792 21.645 -2.351 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.015 20.091 -2.583 1.00 0.00 H new ATOM 274 N ARG A 16 -7.235 20.606 -6.175 1.00 0.00 N ATOM 275 CA ARG A 16 -8.324 21.399 -6.823 1.00 0.00 C ATOM 276 C ARG A 16 -9.716 20.704 -6.714 1.00 0.00 C ATOM 277 O ARG A 16 -10.599 21.218 -6.023 1.00 0.00 O ATOM 278 CB ARG A 16 -7.878 21.870 -8.243 1.00 0.00 C ATOM 279 CG ARG A 16 -7.540 20.781 -9.304 1.00 0.00 C ATOM 280 CD ARG A 16 -6.480 21.188 -10.344 1.00 0.00 C ATOM 281 NE ARG A 16 -6.993 22.219 -11.289 1.00 0.00 N ATOM 282 CZ ARG A 16 -6.285 22.781 -12.270 1.00 0.00 C ATOM 283 NH1 ARG A 16 -5.028 22.495 -12.511 1.00 0.00 N ATOM 284 NH2 ARG A 16 -6.869 23.663 -13.028 1.00 0.00 N ATOM 0 H ARG A 16 -7.313 19.600 -6.325 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.490 22.322 -6.267 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.670 22.498 -8.650 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.999 22.503 -8.124 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.194 19.887 -8.786 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.456 20.511 -9.829 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.598 21.573 -9.832 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.165 20.308 -10.904 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.962 22.519 -11.177 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.541 21.810 -11.933 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.537 22.958 -13.276 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.845 23.909 -12.865 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.350 24.108 -13.785 1.00 0.00 H new ATOM 298 N SER A 17 -9.927 19.548 -7.371 1.00 0.00 N ATOM 299 CA SER A 17 -11.185 18.762 -7.259 1.00 0.00 C ATOM 300 C SER A 17 -10.926 17.265 -7.597 1.00 0.00 C ATOM 301 O SER A 17 -10.171 16.926 -8.518 1.00 0.00 O ATOM 302 CB SER A 17 -12.273 19.364 -8.189 1.00 0.00 C ATOM 303 OG SER A 17 -13.527 18.696 -8.023 1.00 0.00 O ATOM 0 H SER A 17 -9.237 19.128 -7.994 1.00 0.00 H new ATOM 0 HA SER A 17 -11.544 18.815 -6.231 1.00 0.00 H new ATOM 0 HB2 SER A 17 -12.393 20.426 -7.972 1.00 0.00 H new ATOM 0 HB3 SER A 17 -11.951 19.285 -9.227 1.00 0.00 H new ATOM 0 HG SER A 17 -14.193 19.097 -8.620 1.00 0.00 H new ATOM 309 N LEU A 18 -11.633 16.362 -6.893 1.00 0.00 N ATOM 310 CA LEU A 18 -11.726 14.926 -7.292 1.00 0.00 C ATOM 311 C LEU A 18 -12.366 14.661 -8.703 1.00 0.00 C ATOM 312 O LEU A 18 -11.886 13.774 -9.412 1.00 0.00 O ATOM 313 CB LEU A 18 -12.427 14.102 -6.172 1.00 0.00 C ATOM 314 CG LEU A 18 -11.612 13.871 -4.864 1.00 0.00 C ATOM 315 CD1 LEU A 18 -11.873 14.929 -3.778 1.00 0.00 C ATOM 316 CD2 LEU A 18 -11.923 12.491 -4.258 1.00 0.00 C ATOM 0 H LEU A 18 -12.151 16.591 -6.045 1.00 0.00 H new ATOM 0 HA LEU A 18 -10.697 14.585 -7.407 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -13.357 14.606 -5.910 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -12.696 13.129 -6.582 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.568 13.942 -5.168 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.271 14.703 -2.898 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.604 15.915 -4.158 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -12.929 14.920 -3.508 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -11.342 12.355 -3.346 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -12.986 12.428 -4.024 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -11.662 11.712 -4.974 1.00 0.00 H new ATOM 328 N GLU A 19 -13.379 15.440 -9.142 1.00 0.00 N ATOM 329 CA GLU A 19 -13.867 15.424 -10.557 1.00 0.00 C ATOM 330 C GLU A 19 -12.828 15.851 -11.654 1.00 0.00 C ATOM 331 O GLU A 19 -12.802 15.239 -12.725 1.00 0.00 O ATOM 332 CB GLU A 19 -15.178 16.255 -10.669 1.00 0.00 C ATOM 333 CG GLU A 19 -16.418 15.719 -9.900 1.00 0.00 C ATOM 334 CD GLU A 19 -16.933 14.332 -10.313 1.00 0.00 C ATOM 335 OE1 GLU A 19 -16.671 13.785 -11.383 1.00 0.00 O ATOM 336 OE2 GLU A 19 -17.720 13.777 -9.344 1.00 0.00 O ATOM 0 H GLU A 19 -13.882 16.093 -8.542 1.00 0.00 H new ATOM 0 HA GLU A 19 -14.054 14.374 -10.782 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -14.971 17.265 -10.316 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -15.441 16.334 -11.724 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -16.175 15.690 -8.838 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -17.231 16.435 -10.022 1.00 0.00 H new ATOM 343 N THR A 20 -11.948 16.839 -11.393 1.00 0.00 N ATOM 344 CA THR A 20 -10.762 17.137 -12.260 1.00 0.00 C ATOM 345 C THR A 20 -9.756 15.940 -12.401 1.00 0.00 C ATOM 346 O THR A 20 -9.404 15.575 -13.527 1.00 0.00 O ATOM 347 CB THR A 20 -10.077 18.458 -11.781 1.00 0.00 C ATOM 348 OG1 THR A 20 -11.014 19.526 -11.726 1.00 0.00 O ATOM 349 CG2 THR A 20 -8.946 18.963 -12.691 1.00 0.00 C ATOM 0 H THR A 20 -12.028 17.456 -10.584 1.00 0.00 H new ATOM 0 HA THR A 20 -11.130 17.285 -13.275 1.00 0.00 H new ATOM 0 HB THR A 20 -9.667 18.192 -10.807 1.00 0.00 H new ATOM 0 HG1 THR A 20 -10.563 20.341 -11.422 1.00 0.00 H new ATOM 0 HG21 THR A 20 -8.531 19.883 -12.279 1.00 0.00 H new ATOM 0 HG22 THR A 20 -8.163 18.207 -12.752 1.00 0.00 H new ATOM 0 HG23 THR A 20 -9.341 19.157 -13.688 1.00 0.00 H new ATOM 357 N VAL A 21 -9.352 15.291 -11.290 1.00 0.00 N ATOM 358 CA VAL A 21 -8.625 13.978 -11.319 1.00 0.00 C ATOM 359 C VAL A 21 -9.405 12.830 -12.062 1.00 0.00 C ATOM 360 O VAL A 21 -8.806 12.130 -12.881 1.00 0.00 O ATOM 361 CB VAL A 21 -8.150 13.586 -9.873 1.00 0.00 C ATOM 362 CG1 VAL A 21 -7.429 12.216 -9.793 1.00 0.00 C ATOM 363 CG2 VAL A 21 -7.199 14.635 -9.244 1.00 0.00 C ATOM 0 H VAL A 21 -9.512 15.648 -10.348 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.735 14.115 -11.933 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.086 13.535 -9.316 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.133 12.020 -8.762 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.103 11.430 -10.133 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.543 12.234 -10.427 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.906 14.308 -8.246 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.311 14.741 -9.867 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.711 15.595 -9.176 1.00 0.00 H new ATOM 373 N ARG A 22 -10.721 12.659 -11.830 1.00 0.00 N ATOM 374 CA ARG A 22 -11.585 11.739 -12.631 1.00 0.00 C ATOM 375 C ARG A 22 -11.640 12.024 -14.178 1.00 0.00 C ATOM 376 O ARG A 22 -11.561 11.078 -14.969 1.00 0.00 O ATOM 377 CB ARG A 22 -12.997 11.674 -11.966 1.00 0.00 C ATOM 378 CG ARG A 22 -13.583 10.259 -11.751 1.00 0.00 C ATOM 379 CD ARG A 22 -13.983 9.512 -13.036 1.00 0.00 C ATOM 380 NE ARG A 22 -14.554 8.188 -12.653 1.00 0.00 N ATOM 381 CZ ARG A 22 -15.622 7.604 -13.194 1.00 0.00 C ATOM 382 NH1 ARG A 22 -16.307 8.112 -14.187 1.00 0.00 N ATOM 383 NH2 ARG A 22 -16.011 6.461 -12.705 1.00 0.00 N ATOM 0 H ARG A 22 -11.223 13.147 -11.088 1.00 0.00 H new ATOM 0 HA ARG A 22 -11.115 10.756 -12.603 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -12.944 12.174 -10.999 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.693 12.244 -12.582 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -12.850 9.658 -11.214 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.460 10.340 -11.109 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.714 10.092 -13.600 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.116 9.378 -13.682 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.081 7.681 -11.905 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.031 9.007 -14.592 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -17.117 7.613 -14.556 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.501 6.038 -11.929 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.825 5.989 -13.098 1.00 0.00 H new ATOM 397 N ARG A 23 -11.697 13.302 -14.617 1.00 0.00 N ATOM 398 CA ARG A 23 -11.384 13.693 -16.025 1.00 0.00 C ATOM 399 C ARG A 23 -9.934 13.334 -16.509 1.00 0.00 C ATOM 400 O ARG A 23 -9.797 12.790 -17.605 1.00 0.00 O ATOM 401 CB ARG A 23 -11.721 15.197 -16.247 1.00 0.00 C ATOM 402 CG ARG A 23 -11.772 15.617 -17.743 1.00 0.00 C ATOM 403 CD ARG A 23 -11.870 17.134 -18.010 1.00 0.00 C ATOM 404 NE ARG A 23 -13.281 17.589 -18.168 1.00 0.00 N ATOM 405 CZ ARG A 23 -13.656 18.755 -18.703 1.00 0.00 C ATOM 406 NH1 ARG A 23 -12.812 19.693 -19.062 1.00 0.00 N ATOM 407 NH2 ARG A 23 -14.926 18.980 -18.881 1.00 0.00 N ATOM 0 H ARG A 23 -11.957 14.087 -14.020 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.025 13.080 -16.658 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -12.684 15.415 -15.785 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.976 15.806 -15.734 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.879 15.237 -18.239 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -12.628 15.129 -18.209 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.405 17.677 -17.187 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.308 17.379 -18.911 1.00 0.00 H new ATOM 0 HE ARG A 23 -14.017 16.962 -17.843 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.810 19.552 -18.938 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.158 20.563 -19.466 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -15.611 18.274 -18.614 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -15.235 19.863 -19.288 1.00 0.00 H new ATOM 421 N TRP A 24 -8.872 13.604 -15.727 1.00 0.00 N ATOM 422 CA TRP A 24 -7.482 13.133 -16.034 1.00 0.00 C ATOM 423 C TRP A 24 -7.290 11.579 -16.192 1.00 0.00 C ATOM 424 O TRP A 24 -6.549 11.147 -17.080 1.00 0.00 O ATOM 425 CB TRP A 24 -6.503 13.700 -14.970 1.00 0.00 C ATOM 426 CG TRP A 24 -6.313 15.225 -14.833 1.00 0.00 C ATOM 427 CD1 TRP A 24 -6.897 16.271 -15.590 1.00 0.00 C ATOM 428 CD2 TRP A 24 -5.535 15.858 -13.881 1.00 0.00 C ATOM 429 NE1 TRP A 24 -6.451 17.539 -15.168 1.00 0.00 N ATOM 430 CE2 TRP A 24 -5.626 17.256 -14.089 1.00 0.00 C ATOM 431 CE3 TRP A 24 -4.781 15.342 -12.795 1.00 0.00 C ATOM 432 CZ2 TRP A 24 -4.962 18.148 -13.214 1.00 0.00 C ATOM 433 CZ3 TRP A 24 -4.142 16.240 -11.939 1.00 0.00 C ATOM 434 CH2 TRP A 24 -4.230 17.622 -12.146 1.00 0.00 C ATOM 0 H TRP A 24 -8.938 14.150 -14.868 1.00 0.00 H new ATOM 0 HA TRP A 24 -7.262 13.521 -17.028 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.826 13.325 -13.999 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -5.522 13.267 -15.168 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.600 16.115 -16.395 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.681 18.451 -15.563 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -4.703 14.277 -12.634 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.020 19.215 -13.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.571 15.863 -11.104 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.723 18.293 -11.468 1.00 0.00 H new ATOM 445 N VAL A 25 -7.987 10.758 -15.378 1.00 0.00 N ATOM 446 CA VAL A 25 -8.148 9.285 -15.611 1.00 0.00 C ATOM 447 C VAL A 25 -8.888 8.962 -16.960 1.00 0.00 C ATOM 448 O VAL A 25 -8.353 8.214 -17.782 1.00 0.00 O ATOM 449 CB VAL A 25 -8.811 8.611 -14.351 1.00 0.00 C ATOM 450 CG1 VAL A 25 -9.065 7.090 -14.507 1.00 0.00 C ATOM 451 CG2 VAL A 25 -7.987 8.764 -13.046 1.00 0.00 C ATOM 0 H VAL A 25 -8.459 11.087 -14.536 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.158 8.845 -15.734 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.753 9.155 -14.280 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.523 6.702 -13.597 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.733 6.917 -15.351 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.118 6.579 -14.683 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.511 8.273 -12.225 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.008 8.304 -13.178 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.863 9.822 -12.816 1.00 0.00 H new ATOM 461 N ARG A 26 -10.079 9.541 -17.205 1.00 0.00 N ATOM 462 CA ARG A 26 -10.790 9.449 -18.519 1.00 0.00 C ATOM 463 C ARG A 26 -10.017 9.935 -19.798 1.00 0.00 C ATOM 464 O ARG A 26 -10.190 9.331 -20.858 1.00 0.00 O ATOM 465 CB ARG A 26 -12.151 10.184 -18.366 1.00 0.00 C ATOM 466 CG ARG A 26 -13.219 9.464 -17.499 1.00 0.00 C ATOM 467 CD ARG A 26 -13.968 8.325 -18.241 1.00 0.00 C ATOM 468 NE ARG A 26 -15.455 8.363 -18.091 1.00 0.00 N ATOM 469 CZ ARG A 26 -16.279 9.165 -18.776 1.00 0.00 C ATOM 470 NH1 ARG A 26 -15.860 10.121 -19.567 1.00 0.00 N ATOM 471 NH2 ARG A 26 -17.563 8.995 -18.651 1.00 0.00 N ATOM 0 H ARG A 26 -10.584 10.087 -16.507 1.00 0.00 H new ATOM 0 HA ARG A 26 -10.905 8.385 -18.724 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -11.964 11.167 -17.934 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -12.568 10.346 -19.360 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -12.736 9.051 -16.614 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -13.946 10.198 -17.152 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -13.721 8.375 -19.301 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -13.602 7.366 -17.873 1.00 0.00 H new ATOM 0 HE ARG A 26 -15.875 7.727 -17.413 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -14.860 10.284 -19.685 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -16.534 10.703 -20.065 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -17.923 8.262 -18.040 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -18.209 9.595 -19.164 1.00 0.00 H new ATOM 485 N GLU A 27 -9.158 10.970 -19.716 1.00 0.00 N ATOM 486 CA GLU A 27 -8.169 11.292 -20.792 1.00 0.00 C ATOM 487 C GLU A 27 -6.961 10.299 -20.982 1.00 0.00 C ATOM 488 O GLU A 27 -6.236 10.441 -21.971 1.00 0.00 O ATOM 489 CB GLU A 27 -7.618 12.735 -20.580 1.00 0.00 C ATOM 490 CG GLU A 27 -8.646 13.893 -20.678 1.00 0.00 C ATOM 491 CD GLU A 27 -8.037 15.237 -21.079 1.00 0.00 C ATOM 492 OE1 GLU A 27 -7.199 15.839 -20.410 1.00 0.00 O ATOM 493 OE2 GLU A 27 -8.513 15.681 -22.276 1.00 0.00 O ATOM 0 H GLU A 27 -9.121 11.605 -18.919 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.745 11.192 -21.712 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -7.148 12.779 -19.598 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.834 12.912 -21.317 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.413 13.623 -21.404 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.144 14.005 -19.715 1.00 0.00 H new ATOM 500 N SER A 28 -6.705 9.343 -20.061 1.00 0.00 N ATOM 501 CA SER A 28 -5.542 8.401 -20.114 1.00 0.00 C ATOM 502 C SER A 28 -4.114 9.058 -20.108 1.00 0.00 C ATOM 503 O SER A 28 -3.214 8.649 -20.847 1.00 0.00 O ATOM 504 CB SER A 28 -5.755 7.319 -21.207 1.00 0.00 C ATOM 505 OG SER A 28 -6.906 6.520 -20.927 1.00 0.00 O ATOM 0 H SER A 28 -7.301 9.194 -19.247 1.00 0.00 H new ATOM 0 HA SER A 28 -5.534 7.893 -19.150 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.870 7.798 -22.179 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.873 6.682 -21.268 1.00 0.00 H new ATOM 0 HG SER A 28 -7.017 5.848 -21.632 1.00 0.00 H new ATOM 511 N ARG A 29 -3.905 10.053 -19.227 1.00 0.00 N ATOM 512 CA ARG A 29 -2.588 10.749 -19.067 1.00 0.00 C ATOM 513 C ARG A 29 -1.807 10.386 -17.759 1.00 0.00 C ATOM 514 O ARG A 29 -0.580 10.501 -17.748 1.00 0.00 O ATOM 515 CB ARG A 29 -2.788 12.286 -19.208 1.00 0.00 C ATOM 516 CG ARG A 29 -3.308 12.760 -20.593 1.00 0.00 C ATOM 517 CD ARG A 29 -3.278 14.282 -20.840 1.00 0.00 C ATOM 518 NE ARG A 29 -4.321 15.039 -20.091 1.00 0.00 N ATOM 519 CZ ARG A 29 -4.140 15.722 -18.960 1.00 0.00 C ATOM 520 NH1 ARG A 29 -3.025 15.723 -18.276 1.00 0.00 N ATOM 521 NH2 ARG A 29 -5.137 16.424 -18.515 1.00 0.00 N ATOM 0 H ARG A 29 -4.631 10.405 -18.603 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.948 10.383 -19.869 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.489 12.617 -18.442 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.838 12.780 -19.006 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.715 12.274 -21.368 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.334 12.412 -20.712 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.296 14.665 -20.563 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.404 14.469 -21.906 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.264 15.034 -20.481 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.227 15.178 -18.601 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.954 16.269 -17.417 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.019 16.439 -19.027 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.039 16.960 -17.653 1.00 0.00 H new ATOM 535 N ILE A 30 -2.465 9.953 -16.665 1.00 0.00 N ATOM 536 CA ILE A 30 -1.769 9.471 -15.433 1.00 0.00 C ATOM 537 C ILE A 30 -1.224 8.024 -15.690 1.00 0.00 C ATOM 538 O ILE A 30 -2.006 7.094 -15.924 1.00 0.00 O ATOM 539 CB ILE A 30 -2.696 9.554 -14.169 1.00 0.00 C ATOM 540 CG1 ILE A 30 -3.269 10.978 -13.888 1.00 0.00 C ATOM 541 CG2 ILE A 30 -1.941 9.060 -12.903 1.00 0.00 C ATOM 542 CD1 ILE A 30 -4.579 10.994 -13.084 1.00 0.00 C ATOM 0 H ILE A 30 -3.482 9.923 -16.600 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.924 10.124 -15.215 1.00 0.00 H new ATOM 0 HB ILE A 30 -3.543 8.906 -14.395 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.520 11.557 -13.348 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.436 11.482 -14.840 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -2.600 9.125 -12.038 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.630 8.025 -13.045 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.062 9.683 -12.737 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -4.903 12.024 -12.936 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.348 10.447 -13.630 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.417 10.522 -12.115 1.00 0.00 H new ATOM 554 N PHE A 31 0.109 7.848 -15.643 1.00 0.00 N ATOM 555 CA PHE A 31 0.760 6.553 -15.988 1.00 0.00 C ATOM 556 C PHE A 31 1.944 6.203 -15.004 1.00 0.00 C ATOM 557 O PHE A 31 2.707 7.115 -14.652 1.00 0.00 O ATOM 558 CB PHE A 31 1.191 6.584 -17.489 1.00 0.00 C ATOM 559 CG PHE A 31 0.841 5.326 -18.296 1.00 0.00 C ATOM 560 CD1 PHE A 31 -0.463 5.147 -18.772 1.00 0.00 C ATOM 561 CD2 PHE A 31 1.815 4.363 -18.579 1.00 0.00 C ATOM 562 CE1 PHE A 31 -0.788 4.016 -19.519 1.00 0.00 C ATOM 563 CE2 PHE A 31 1.485 3.230 -19.320 1.00 0.00 C ATOM 564 CZ PHE A 31 0.185 3.058 -19.790 1.00 0.00 C ATOM 0 H PHE A 31 0.764 8.581 -15.370 1.00 0.00 H new ATOM 0 HA PHE A 31 0.044 5.741 -15.859 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.723 7.445 -17.967 1.00 0.00 H new ATOM 0 HB3 PHE A 31 2.269 6.739 -17.538 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.220 5.888 -18.560 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.825 4.498 -18.222 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -1.794 3.883 -19.887 1.00 0.00 H new ATOM 0 HE2 PHE A 31 2.238 2.485 -19.530 1.00 0.00 H new ATOM 0 HZ PHE A 31 -0.068 2.180 -20.366 1.00 0.00 H new ATOM 574 N PRO A 32 2.161 4.928 -14.541 1.00 0.00 N ATOM 575 CA PRO A 32 1.293 3.751 -14.843 1.00 0.00 C ATOM 576 C PRO A 32 -0.148 3.787 -14.207 1.00 0.00 C ATOM 577 O PRO A 32 -0.328 4.436 -13.169 1.00 0.00 O ATOM 578 CB PRO A 32 2.156 2.569 -14.356 1.00 0.00 C ATOM 579 CG PRO A 32 3.051 3.147 -13.261 1.00 0.00 C ATOM 580 CD PRO A 32 3.349 4.568 -13.738 1.00 0.00 C ATOM 0 HA PRO A 32 1.034 3.700 -15.900 1.00 0.00 H new ATOM 0 HB2 PRO A 32 1.534 1.761 -13.970 1.00 0.00 H new ATOM 0 HB3 PRO A 32 2.749 2.154 -15.170 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.548 3.148 -12.294 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.965 2.565 -13.144 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.487 5.251 -12.899 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.261 4.607 -14.334 1.00 0.00 H new ATOM 588 N PRO A 33 -1.208 3.174 -14.815 1.00 0.00 N ATOM 589 CA PRO A 33 -2.613 3.410 -14.391 1.00 0.00 C ATOM 590 C PRO A 33 -3.007 2.804 -12.993 1.00 0.00 C ATOM 591 O PRO A 33 -2.510 1.724 -12.649 1.00 0.00 O ATOM 592 CB PRO A 33 -3.410 2.814 -15.570 1.00 0.00 C ATOM 593 CG PRO A 33 -2.505 1.727 -16.155 1.00 0.00 C ATOM 594 CD PRO A 33 -1.095 2.298 -15.999 1.00 0.00 C ATOM 0 HA PRO A 33 -2.815 4.465 -14.208 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -4.359 2.397 -15.233 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -3.642 3.576 -16.314 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.616 0.784 -15.619 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -2.743 1.529 -17.200 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.357 1.510 -15.847 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -0.788 2.856 -16.883 1.00 0.00 H new ATOM 602 N PRO A 34 -3.887 3.438 -12.163 1.00 0.00 N ATOM 603 CA PRO A 34 -4.215 2.925 -10.805 1.00 0.00 C ATOM 604 C PRO A 34 -5.074 1.621 -10.768 1.00 0.00 C ATOM 605 O PRO A 34 -5.959 1.399 -11.602 1.00 0.00 O ATOM 606 CB PRO A 34 -4.935 4.138 -10.189 1.00 0.00 C ATOM 607 CG PRO A 34 -5.573 4.873 -11.368 1.00 0.00 C ATOM 608 CD PRO A 34 -4.537 4.728 -12.478 1.00 0.00 C ATOM 0 HA PRO A 34 -3.329 2.594 -10.262 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.689 3.823 -9.468 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.235 4.782 -9.657 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -6.528 4.429 -11.649 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -5.765 5.920 -11.132 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.002 4.715 -13.464 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -3.823 5.551 -12.473 1.00 0.00 H new ATOM 616 N VAL A 35 -4.820 0.772 -9.759 1.00 0.00 N ATOM 617 CA VAL A 35 -5.521 -0.538 -9.607 1.00 0.00 C ATOM 618 C VAL A 35 -6.934 -0.287 -8.978 1.00 0.00 C ATOM 619 O VAL A 35 -7.063 0.080 -7.805 1.00 0.00 O ATOM 620 CB VAL A 35 -4.640 -1.572 -8.815 1.00 0.00 C ATOM 621 CG1 VAL A 35 -5.341 -2.933 -8.583 1.00 0.00 C ATOM 622 CG2 VAL A 35 -3.276 -1.879 -9.482 1.00 0.00 C ATOM 0 H VAL A 35 -4.134 0.960 -9.028 1.00 0.00 H new ATOM 0 HA VAL A 35 -5.676 -0.999 -10.582 1.00 0.00 H new ATOM 0 HB VAL A 35 -4.479 -1.064 -7.864 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.675 -3.596 -8.031 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.255 -2.778 -8.010 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -5.587 -3.384 -9.544 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.728 -2.600 -8.875 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.442 -2.294 -10.476 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.696 -0.960 -9.565 1.00 0.00 H new ATOM 632 N LYS A 36 -7.999 -0.501 -9.770 1.00 0.00 N ATOM 633 CA LYS A 36 -9.399 -0.398 -9.282 1.00 0.00 C ATOM 634 C LYS A 36 -9.801 -1.661 -8.452 1.00 0.00 C ATOM 635 O LYS A 36 -10.100 -2.724 -9.004 1.00 0.00 O ATOM 636 CB LYS A 36 -10.310 -0.126 -10.509 1.00 0.00 C ATOM 637 CG LYS A 36 -11.806 0.122 -10.177 1.00 0.00 C ATOM 638 CD LYS A 36 -12.710 -1.058 -10.588 1.00 0.00 C ATOM 639 CE LYS A 36 -14.132 -0.941 -10.022 1.00 0.00 C ATOM 640 NZ LYS A 36 -14.955 -2.072 -10.488 1.00 0.00 N ATOM 0 H LYS A 36 -7.923 -0.748 -10.757 1.00 0.00 H new ATOM 0 HA LYS A 36 -9.515 0.433 -8.586 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -9.924 0.742 -11.043 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -10.241 -0.975 -11.189 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -11.912 0.300 -9.107 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -12.142 1.026 -10.685 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -12.760 -1.110 -11.676 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -12.262 -1.990 -10.244 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -14.099 -0.929 -8.933 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -14.581 0.001 -10.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -15.916 -1.985 -10.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -14.999 -2.064 -11.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -14.531 -2.966 -10.166 1.00 0.00 H new ATOM 653 N ASP A 37 -9.799 -1.523 -7.117 1.00 0.00 N ATOM 654 CA ASP A 37 -10.156 -2.639 -6.190 1.00 0.00 C ATOM 655 C ASP A 37 -11.697 -2.836 -5.971 1.00 0.00 C ATOM 656 O ASP A 37 -12.184 -3.968 -5.994 1.00 0.00 O ATOM 657 CB ASP A 37 -9.361 -2.428 -4.870 1.00 0.00 C ATOM 658 CG ASP A 37 -9.004 -3.724 -4.147 1.00 0.00 C ATOM 659 OD1 ASP A 37 -10.068 -4.273 -3.500 1.00 0.00 O ATOM 660 OD2 ASP A 37 -7.883 -4.222 -4.157 1.00 0.00 O ATOM 0 H ASP A 37 -9.556 -0.653 -6.643 1.00 0.00 H new ATOM 0 HA ASP A 37 -9.866 -3.584 -6.649 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.443 -1.884 -5.094 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.949 -1.800 -4.200 1.00 0.00 H new ATOM 665 N GLY A 38 -12.448 -1.744 -5.755 1.00 0.00 N ATOM 666 CA GLY A 38 -13.927 -1.791 -5.630 1.00 0.00 C ATOM 667 C GLY A 38 -14.551 -0.390 -5.744 1.00 0.00 C ATOM 668 O GLY A 38 -15.137 -0.053 -6.774 1.00 0.00 O ATOM 0 H GLY A 38 -12.057 -0.806 -5.662 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -14.338 -2.437 -6.406 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -14.198 -2.233 -4.671 1.00 0.00 H new ATOM 672 N ARG A 39 -14.404 0.437 -4.696 1.00 0.00 N ATOM 673 CA ARG A 39 -14.711 1.906 -4.782 1.00 0.00 C ATOM 674 C ARG A 39 -13.558 2.873 -4.319 1.00 0.00 C ATOM 675 O ARG A 39 -13.809 4.061 -4.099 1.00 0.00 O ATOM 676 CB ARG A 39 -16.081 2.209 -4.100 1.00 0.00 C ATOM 677 CG ARG A 39 -17.302 1.496 -4.736 1.00 0.00 C ATOM 678 CD ARG A 39 -18.665 2.060 -4.290 1.00 0.00 C ATOM 679 NE ARG A 39 -19.790 1.201 -4.764 1.00 0.00 N ATOM 680 CZ ARG A 39 -20.323 1.210 -5.989 1.00 0.00 C ATOM 681 NH1 ARG A 39 -19.914 1.997 -6.952 1.00 0.00 N ATOM 682 NH2 ARG A 39 -21.300 0.388 -6.242 1.00 0.00 N ATOM 0 H ARG A 39 -14.078 0.133 -3.779 1.00 0.00 H new ATOM 0 HA ARG A 39 -14.790 2.134 -5.845 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -16.018 1.922 -3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -16.253 3.285 -4.127 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -17.228 1.571 -5.821 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -17.261 0.436 -4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -18.693 2.132 -3.203 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -18.788 3.071 -4.679 1.00 0.00 H new ATOM 0 HE ARG A 39 -20.189 0.547 -4.090 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -19.148 2.650 -6.787 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -20.362 1.957 -7.868 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -21.639 -0.241 -5.514 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -21.727 0.373 -7.168 1.00 0.00 H new ATOM 696 N GLU A 40 -12.292 2.415 -4.258 1.00 0.00 N ATOM 697 CA GLU A 40 -11.098 3.297 -4.155 1.00 0.00 C ATOM 698 C GLU A 40 -10.064 2.831 -5.227 1.00 0.00 C ATOM 699 O GLU A 40 -9.642 1.668 -5.258 1.00 0.00 O ATOM 700 CB GLU A 40 -10.492 3.280 -2.723 1.00 0.00 C ATOM 701 CG GLU A 40 -11.280 4.117 -1.681 1.00 0.00 C ATOM 702 CD GLU A 40 -10.669 4.127 -0.278 1.00 0.00 C ATOM 703 OE1 GLU A 40 -10.247 3.131 0.300 1.00 0.00 O ATOM 704 OE2 GLU A 40 -10.663 5.373 0.273 1.00 0.00 O ATOM 0 H GLU A 40 -12.061 1.422 -4.278 1.00 0.00 H new ATOM 0 HA GLU A 40 -11.384 4.332 -4.344 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -10.440 2.248 -2.377 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.469 3.653 -2.771 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.352 5.144 -2.039 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -12.297 3.730 -1.617 1.00 0.00 H new ATOM 711 N TYR A 41 -9.638 3.765 -6.094 1.00 0.00 N ATOM 712 CA TYR A 41 -8.497 3.540 -7.023 1.00 0.00 C ATOM 713 C TYR A 41 -7.134 3.583 -6.260 1.00 0.00 C ATOM 714 O TYR A 41 -6.824 4.549 -5.553 1.00 0.00 O ATOM 715 CB TYR A 41 -8.526 4.624 -8.135 1.00 0.00 C ATOM 716 CG TYR A 41 -9.472 4.373 -9.317 1.00 0.00 C ATOM 717 CD1 TYR A 41 -9.033 3.623 -10.413 1.00 0.00 C ATOM 718 CD2 TYR A 41 -10.741 4.959 -9.350 1.00 0.00 C ATOM 719 CE1 TYR A 41 -9.840 3.491 -11.542 1.00 0.00 C ATOM 720 CE2 TYR A 41 -11.554 4.809 -10.472 1.00 0.00 C ATOM 721 CZ TYR A 41 -11.101 4.082 -11.569 1.00 0.00 C ATOM 722 OH TYR A 41 -11.898 3.952 -12.674 1.00 0.00 O ATOM 0 H TYR A 41 -10.063 4.689 -6.177 1.00 0.00 H new ATOM 0 HA TYR A 41 -8.595 2.551 -7.470 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -8.799 5.575 -7.677 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -7.515 4.737 -8.526 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -8.065 3.144 -10.384 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -11.092 5.530 -8.503 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -9.488 2.931 -12.395 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -12.536 5.257 -10.490 1.00 0.00 H new ATOM 0 HH TYR A 41 -12.744 4.424 -12.525 1.00 0.00 H new ATOM 732 N LEU A 42 -6.329 2.526 -6.432 1.00 0.00 N ATOM 733 CA LEU A 42 -5.019 2.384 -5.749 1.00 0.00 C ATOM 734 C LEU A 42 -3.890 2.931 -6.679 1.00 0.00 C ATOM 735 O LEU A 42 -3.484 2.288 -7.653 1.00 0.00 O ATOM 736 CB LEU A 42 -4.829 0.887 -5.371 1.00 0.00 C ATOM 737 CG LEU A 42 -5.824 0.244 -4.365 1.00 0.00 C ATOM 738 CD1 LEU A 42 -5.540 -1.263 -4.240 1.00 0.00 C ATOM 739 CD2 LEU A 42 -5.773 0.894 -2.970 1.00 0.00 C ATOM 0 H LEU A 42 -6.559 1.743 -7.045 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.977 2.968 -4.830 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.867 0.305 -6.292 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.825 0.773 -4.963 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.825 0.412 -4.762 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.241 -1.708 -3.533 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.657 -1.737 -5.214 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.521 -1.413 -3.883 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.490 0.402 -2.313 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.770 0.789 -2.556 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.023 1.952 -3.052 1.00 0.00 H new ATOM 751 N PHE A 43 -3.404 4.142 -6.378 1.00 0.00 N ATOM 752 CA PHE A 43 -2.350 4.835 -7.168 1.00 0.00 C ATOM 753 C PHE A 43 -0.945 4.485 -6.612 1.00 0.00 C ATOM 754 O PHE A 43 -0.707 4.616 -5.414 1.00 0.00 O ATOM 755 CB PHE A 43 -2.571 6.374 -7.060 1.00 0.00 C ATOM 756 CG PHE A 43 -3.666 6.976 -7.949 1.00 0.00 C ATOM 757 CD1 PHE A 43 -5.017 6.776 -7.651 1.00 0.00 C ATOM 758 CD2 PHE A 43 -3.319 7.789 -9.032 1.00 0.00 C ATOM 759 CE1 PHE A 43 -6.000 7.372 -8.433 1.00 0.00 C ATOM 760 CE2 PHE A 43 -4.308 8.429 -9.771 1.00 0.00 C ATOM 761 CZ PHE A 43 -5.649 8.219 -9.477 1.00 0.00 C ATOM 0 H PHE A 43 -3.727 4.682 -5.575 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.411 4.514 -8.208 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.806 6.612 -6.023 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -1.630 6.870 -7.296 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -5.298 6.157 -6.812 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.280 7.920 -9.295 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -7.042 7.176 -8.228 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -4.032 9.092 -10.577 1.00 0.00 H new ATOM 0 HZ PHE A 43 -6.415 8.712 -10.057 1.00 0.00 H new ATOM 771 N HIS A 44 0.020 4.103 -7.456 1.00 0.00 N ATOM 772 CA HIS A 44 1.423 3.887 -6.999 1.00 0.00 C ATOM 773 C HIS A 44 2.146 5.232 -6.625 1.00 0.00 C ATOM 774 O HIS A 44 1.993 6.234 -7.333 1.00 0.00 O ATOM 775 CB HIS A 44 2.114 3.083 -8.138 1.00 0.00 C ATOM 776 CG HIS A 44 3.541 2.573 -7.912 1.00 0.00 C ATOM 777 ND1 HIS A 44 4.162 2.366 -6.693 1.00 0.00 N ATOM 778 CD2 HIS A 44 4.446 2.300 -8.951 1.00 0.00 C ATOM 779 CE1 HIS A 44 5.430 2.076 -7.116 1.00 0.00 C ATOM 780 NE2 HIS A 44 5.703 1.986 -8.456 1.00 0.00 N ATOM 0 H HIS A 44 -0.129 3.935 -8.451 1.00 0.00 H new ATOM 0 HA HIS A 44 1.466 3.324 -6.067 1.00 0.00 H new ATOM 0 HB2 HIS A 44 1.486 2.221 -8.363 1.00 0.00 H new ATOM 0 HB3 HIS A 44 2.124 3.712 -9.028 1.00 0.00 H new ATOM 0 HD2 HIS A 44 4.195 2.331 -10.001 1.00 0.00 H new ATOM 0 HE1 HIS A 44 6.217 1.918 -6.393 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.570 1.757 -8.943 1.00 0.00 H new ATOM 788 N GLU A 45 2.972 5.244 -5.553 1.00 0.00 N ATOM 789 CA GLU A 45 3.932 6.363 -5.260 1.00 0.00 C ATOM 790 C GLU A 45 5.084 6.502 -6.332 1.00 0.00 C ATOM 791 O GLU A 45 6.257 6.198 -6.098 1.00 0.00 O ATOM 792 CB GLU A 45 4.483 6.173 -3.812 1.00 0.00 C ATOM 793 CG GLU A 45 3.550 6.573 -2.637 1.00 0.00 C ATOM 794 CD GLU A 45 3.363 8.079 -2.385 1.00 0.00 C ATOM 795 OE1 GLU A 45 3.573 8.959 -3.216 1.00 0.00 O ATOM 796 OE2 GLU A 45 2.925 8.326 -1.113 1.00 0.00 O ATOM 0 H GLU A 45 3.001 4.491 -4.865 1.00 0.00 H new ATOM 0 HA GLU A 45 3.393 7.308 -5.326 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.751 5.124 -3.688 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.404 6.750 -3.723 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.569 6.134 -2.817 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.939 6.121 -1.725 1.00 0.00 H new ATOM 803 N SER A 46 4.679 6.964 -7.524 1.00 0.00 N ATOM 804 CA SER A 46 5.440 6.912 -8.811 1.00 0.00 C ATOM 805 C SER A 46 4.531 7.326 -10.034 1.00 0.00 C ATOM 806 O SER A 46 5.032 7.970 -10.957 1.00 0.00 O ATOM 807 CB SER A 46 6.129 5.556 -9.129 1.00 0.00 C ATOM 808 OG SER A 46 7.120 5.709 -10.145 1.00 0.00 O ATOM 0 H SER A 46 3.768 7.409 -7.638 1.00 0.00 H new ATOM 0 HA SER A 46 6.243 7.634 -8.662 1.00 0.00 H new ATOM 0 HB2 SER A 46 6.589 5.158 -8.225 1.00 0.00 H new ATOM 0 HB3 SER A 46 5.381 4.832 -9.452 1.00 0.00 H new ATOM 0 HG SER A 46 7.540 4.842 -10.326 1.00 0.00 H new ATOM 814 N ALA A 47 3.222 6.957 -10.064 1.00 0.00 N ATOM 815 CA ALA A 47 2.263 7.347 -11.133 1.00 0.00 C ATOM 816 C ALA A 47 2.045 8.884 -11.301 1.00 0.00 C ATOM 817 O ALA A 47 1.630 9.575 -10.366 1.00 0.00 O ATOM 818 CB ALA A 47 0.949 6.605 -10.821 1.00 0.00 C ATOM 0 H ALA A 47 2.800 6.375 -9.340 1.00 0.00 H new ATOM 0 HA ALA A 47 2.677 7.061 -12.100 1.00 0.00 H new ATOM 0 HB1 ALA A 47 0.203 6.853 -11.576 1.00 0.00 H new ATOM 0 HB2 ALA A 47 1.128 5.530 -10.827 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.585 6.906 -9.839 1.00 0.00 H new ATOM 824 N VAL A 48 2.363 9.408 -12.496 1.00 0.00 N ATOM 825 CA VAL A 48 2.398 10.882 -12.765 1.00 0.00 C ATOM 826 C VAL A 48 1.704 11.228 -14.126 1.00 0.00 C ATOM 827 O VAL A 48 1.490 10.365 -14.986 1.00 0.00 O ATOM 828 CB VAL A 48 3.850 11.484 -12.655 1.00 0.00 C ATOM 829 CG1 VAL A 48 4.392 11.519 -11.209 1.00 0.00 C ATOM 830 CG2 VAL A 48 4.908 10.839 -13.581 1.00 0.00 C ATOM 0 H VAL A 48 2.604 8.839 -13.307 1.00 0.00 H new ATOM 0 HA VAL A 48 1.820 11.366 -11.978 1.00 0.00 H new ATOM 0 HB VAL A 48 3.701 12.505 -13.007 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.395 11.945 -11.207 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.737 12.131 -10.589 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.427 10.506 -10.809 1.00 0.00 H new ATOM 0 HG21 VAL A 48 5.871 11.325 -13.427 1.00 0.00 H new ATOM 0 HG22 VAL A 48 4.996 9.778 -13.349 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.603 10.959 -14.621 1.00 0.00 H new ATOM 840 N LYS A 49 1.359 12.517 -14.329 1.00 0.00 N ATOM 841 CA LYS A 49 0.701 12.996 -15.579 1.00 0.00 C ATOM 842 C LYS A 49 1.718 13.100 -16.770 1.00 0.00 C ATOM 843 O LYS A 49 2.341 14.143 -16.997 1.00 0.00 O ATOM 844 CB LYS A 49 -0.029 14.354 -15.339 1.00 0.00 C ATOM 845 CG LYS A 49 -1.045 14.460 -14.167 1.00 0.00 C ATOM 846 CD LYS A 49 -0.491 15.182 -12.917 1.00 0.00 C ATOM 847 CE LYS A 49 -0.431 16.713 -13.068 1.00 0.00 C ATOM 848 NZ LYS A 49 0.332 17.302 -11.951 1.00 0.00 N ATOM 0 H LYS A 49 1.523 13.254 -13.643 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.047 12.255 -15.860 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.734 15.116 -15.184 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.556 14.612 -16.257 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.932 14.989 -14.516 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -1.363 13.457 -13.883 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.114 14.934 -12.058 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.510 14.806 -12.704 1.00 0.00 H new ATOM 0 HE2 LYS A 49 0.037 16.975 -14.017 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -1.440 17.124 -13.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 0.367 18.336 -12.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.132 17.066 -11.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.300 16.921 -11.952 1.00 0.00 H new ATOM 861 N VAL A 50 1.878 12.006 -17.529 1.00 0.00 N ATOM 862 CA VAL A 50 2.765 11.948 -18.725 1.00 0.00 C ATOM 863 C VAL A 50 1.889 12.098 -20.011 1.00 0.00 C ATOM 864 O VAL A 50 1.096 11.220 -20.365 1.00 0.00 O ATOM 865 CB VAL A 50 3.692 10.684 -18.671 1.00 0.00 C ATOM 866 CG1 VAL A 50 2.974 9.318 -18.704 1.00 0.00 C ATOM 867 CG2 VAL A 50 4.778 10.694 -19.770 1.00 0.00 C ATOM 0 H VAL A 50 1.398 11.126 -17.339 1.00 0.00 H new ATOM 0 HA VAL A 50 3.467 12.782 -18.743 1.00 0.00 H new ATOM 0 HB VAL A 50 4.146 10.777 -17.685 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.713 8.518 -18.662 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.304 9.239 -17.848 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.398 9.232 -19.625 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.390 9.796 -19.685 1.00 0.00 H new ATOM 0 HG22 VAL A 50 4.303 10.718 -20.751 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.408 11.575 -19.651 1.00 0.00 H new