USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 464 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 17 TYR OH : rot 169:sc= 0.688 USER MOD Set 1.2: A 19 HIS :FLIP no HE2:sc= -2.48! C(o=-12!,f=-5.4!) USER MOD Set 1.3: A 21 SER OG : rot 121:sc= -0.883! USER MOD Set 1.4: A 22 LYS NZ :NH3+ 164:sc= -2.68 (180deg=-3.2!) USER MOD Single : A 3 THR OG1 : rot 26:sc= 0.447 USER MOD Single : A 5 GLN : amide:sc= -1.11! X(o=-1.1!,f=-0.91) USER MOD Single : A 6 HIS : no HE2:sc= -0.175 X(o=-0.17,f=-0.66) USER MOD Single : A 8 TYR OH : rot 70:sc= -2.63 USER MOD Single : A 11 SER OG : rot 86:sc= -3.63! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.392 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.84 K(o=-1.8,f=-5.1!) USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.145 F(o=-2.5,f=0.14) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -3.75! X(o=-3.7!,f=-3.9) USER MOD Single : A 25 SER OG : rot -116:sc= 0.382 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -3.32! C(o=-3.3!,f=-2.9!) USER MOD Single : A 31 ASN : amide:sc= -0.0762 K(o=-0.076,f=-1.8!) USER MOD Single : A 32 ASN : amide:sc= -5.68! C(o=-5.7!,f=-7.5!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -4.44! C(o=-4.4!,f=-7.3!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 41 GLN : amide:sc= -3.99! C(o=-4!,f=-7.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 49:sc= 0.0192 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.198 F(o=-0.88,f=-0.2) USER MOD Single : A 56 THR OG1 : rot 15:sc= 0.725 USER MOD Single : A 58 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0699) USER MOD Single : A 60 SER OG : rot 180:sc=-0.00398 USER MOD Single : A 62 TYR OH : rot 180:sc= -0.625 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -2.84 K(o=-2.8,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 10.716 3.473 -5.409 1.00 0.00 N ATOM 25 CA THR A 3 9.714 3.383 -6.458 1.00 0.00 C ATOM 26 C THR A 3 8.323 3.190 -5.852 1.00 0.00 C ATOM 27 O THR A 3 8.020 2.129 -5.309 1.00 0.00 O ATOM 28 CB THR A 3 10.125 2.257 -7.409 1.00 0.00 C ATOM 29 OG1 THR A 3 11.463 2.581 -7.774 1.00 0.00 O ATOM 30 CG2 THR A 3 9.357 2.298 -8.732 1.00 0.00 C ATOM 0 HA THR A 3 9.658 4.308 -7.032 1.00 0.00 H new ATOM 0 HB THR A 3 9.961 1.295 -6.924 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.872 3.125 -7.069 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.687 1.478 -9.370 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.289 2.199 -8.536 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.547 3.247 -9.234 1.00 0.00 H new ATOM 38 N TRP A 4 7.513 4.233 -5.966 1.00 0.00 N ATOM 39 CA TRP A 4 6.161 4.192 -5.436 1.00 0.00 C ATOM 40 C TRP A 4 5.195 4.048 -6.614 1.00 0.00 C ATOM 41 O TRP A 4 5.373 4.688 -7.649 1.00 0.00 O ATOM 42 CB TRP A 4 5.872 5.422 -4.574 1.00 0.00 C ATOM 43 CG TRP A 4 4.647 5.275 -3.670 1.00 0.00 C ATOM 44 CD1 TRP A 4 4.211 4.173 -3.043 1.00 0.00 C ATOM 45 CD2 TRP A 4 3.710 6.314 -3.315 1.00 0.00 C ATOM 46 NE1 TRP A 4 3.067 4.425 -2.313 1.00 0.00 N ATOM 47 CE2 TRP A 4 2.753 5.768 -2.484 1.00 0.00 C ATOM 48 CE3 TRP A 4 3.673 7.670 -3.684 1.00 0.00 C ATOM 49 CZ2 TRP A 4 1.689 6.507 -1.952 1.00 0.00 C ATOM 50 CZ3 TRP A 4 2.604 8.394 -3.144 1.00 0.00 C ATOM 51 CH2 TRP A 4 1.632 7.860 -2.306 1.00 0.00 C ATOM 0 H TRP A 4 7.768 5.111 -6.418 1.00 0.00 H new ATOM 0 HA TRP A 4 6.033 3.336 -4.774 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.744 5.632 -3.955 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.728 6.284 -5.226 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.694 3.209 -3.102 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.548 3.750 -1.752 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.411 8.118 -4.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.952 6.057 -1.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.529 9.441 -3.396 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.837 8.486 -1.930 1.00 0.00 H new ATOM 62 N GLN A 5 4.194 3.203 -6.418 1.00 0.00 N ATOM 63 CA GLN A 5 3.200 2.967 -7.451 1.00 0.00 C ATOM 64 C GLN A 5 1.819 2.765 -6.824 1.00 0.00 C ATOM 65 O GLN A 5 1.314 1.645 -6.772 1.00 0.00 O ATOM 66 CB GLN A 5 3.587 1.769 -8.321 1.00 0.00 C ATOM 67 CG GLN A 5 4.076 2.225 -9.697 1.00 0.00 C ATOM 68 CD GLN A 5 3.219 3.374 -10.230 1.00 0.00 C ATOM 69 OE1 GLN A 5 2.099 3.191 -10.679 1.00 0.00 O ATOM 70 NE2 GLN A 5 3.805 4.566 -10.156 1.00 0.00 N ATOM 0 H GLN A 5 4.050 2.673 -5.559 1.00 0.00 H new ATOM 0 HA GLN A 5 3.160 3.845 -8.096 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.369 1.193 -7.826 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.729 1.107 -8.437 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.116 2.543 -9.630 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.043 1.388 -10.394 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.745 4.649 -9.769 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.314 5.397 -10.486 1.00 0.00 H new ATOM 79 N HIS A 6 1.248 3.868 -6.363 1.00 0.00 N ATOM 80 CA HIS A 6 -0.065 3.827 -5.740 1.00 0.00 C ATOM 81 C HIS A 6 -1.145 3.987 -6.811 1.00 0.00 C ATOM 82 O HIS A 6 -1.053 4.869 -7.664 1.00 0.00 O ATOM 83 CB HIS A 6 -0.172 4.872 -4.628 1.00 0.00 C ATOM 84 CG HIS A 6 -1.137 5.993 -4.930 1.00 0.00 C ATOM 85 ND1 HIS A 6 -2.395 6.074 -4.357 1.00 0.00 N ATOM 86 CD2 HIS A 6 -1.017 7.077 -5.748 1.00 0.00 C ATOM 87 CE1 HIS A 6 -2.995 7.161 -4.818 1.00 0.00 C ATOM 88 NE2 HIS A 6 -2.140 7.781 -5.680 1.00 0.00 N ATOM 0 H HIS A 6 1.670 4.796 -6.408 1.00 0.00 H new ATOM 0 HA HIS A 6 -0.216 2.859 -5.263 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.482 4.378 -3.707 1.00 0.00 H new ATOM 0 HB3 HIS A 6 0.816 5.296 -4.445 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.792 5.409 -3.693 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -0.154 7.321 -6.350 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -3.988 7.497 -4.557 1.00 0.00 H new ATOM 96 N GLY A 7 -2.145 3.121 -6.732 1.00 0.00 N ATOM 97 CA GLY A 7 -3.242 3.156 -7.684 1.00 0.00 C ATOM 98 C GLY A 7 -4.575 2.854 -6.996 1.00 0.00 C ATOM 99 O GLY A 7 -4.671 2.751 -5.775 1.00 0.00 O ATOM 0 H GLY A 7 -2.218 2.391 -6.023 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.287 4.137 -8.157 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.064 2.428 -8.476 1.00 0.00 H new ATOM 103 N TYR A 8 -5.616 2.713 -7.820 1.00 0.00 N ATOM 104 CA TYR A 8 -6.947 2.426 -7.325 1.00 0.00 C ATOM 105 C TYR A 8 -7.770 1.754 -8.415 1.00 0.00 C ATOM 106 O TYR A 8 -8.194 2.436 -9.346 1.00 0.00 O ATOM 107 CB TYR A 8 -7.609 3.724 -6.870 1.00 0.00 C ATOM 108 CG TYR A 8 -8.517 3.551 -5.676 1.00 0.00 C ATOM 109 CD1 TYR A 8 -9.343 2.424 -5.581 1.00 0.00 C ATOM 110 CD2 TYR A 8 -8.532 4.517 -4.663 1.00 0.00 C ATOM 111 CE1 TYR A 8 -10.185 2.265 -4.474 1.00 0.00 C ATOM 112 CE2 TYR A 8 -9.374 4.357 -3.556 1.00 0.00 C ATOM 113 CZ TYR A 8 -10.201 3.231 -3.461 1.00 0.00 C ATOM 114 OH TYR A 8 -11.021 3.076 -2.383 1.00 0.00 O ATOM 0 H TYR A 8 -5.553 2.795 -8.835 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.885 1.747 -6.475 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.835 4.451 -6.625 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.185 4.138 -7.697 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.330 1.678 -6.362 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.894 5.386 -4.735 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.823 1.396 -4.401 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.386 5.103 -2.775 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.694 2.339 -1.827 1.00 0.00 H new ATOM 124 N GLY A 9 -7.978 0.452 -8.283 1.00 0.00 N ATOM 125 CA GLY A 9 -8.750 -0.286 -9.268 1.00 0.00 C ATOM 126 C GLY A 9 -10.250 -0.057 -9.072 1.00 0.00 C ATOM 127 O GLY A 9 -11.027 -1.010 -9.029 1.00 0.00 O ATOM 0 H GLY A 9 -7.625 -0.111 -7.509 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.459 0.025 -10.271 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.527 -1.350 -9.187 1.00 0.00 H new ATOM 131 N VAL A 10 -10.613 1.212 -8.959 1.00 0.00 N ATOM 132 CA VAL A 10 -12.006 1.578 -8.769 1.00 0.00 C ATOM 133 C VAL A 10 -12.763 0.392 -8.169 1.00 0.00 C ATOM 134 O VAL A 10 -13.581 -0.232 -8.843 1.00 0.00 O ATOM 135 CB VAL A 10 -12.605 2.063 -10.090 1.00 0.00 C ATOM 136 CG1 VAL A 10 -12.082 1.236 -11.266 1.00 0.00 C ATOM 137 CG2 VAL A 10 -14.134 2.040 -10.040 1.00 0.00 C ATOM 0 H VAL A 10 -9.966 2.000 -8.995 1.00 0.00 H new ATOM 0 HA VAL A 10 -12.090 2.407 -8.066 1.00 0.00 H new ATOM 0 HB VAL A 10 -12.290 3.096 -10.241 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.524 1.602 -12.193 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -10.997 1.327 -11.321 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.352 0.190 -11.124 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -14.534 2.390 -10.992 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -14.477 1.022 -9.854 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -14.482 2.692 -9.239 1.00 0.00 H new ATOM 147 N SER A 11 -12.464 0.116 -6.908 1.00 0.00 N ATOM 148 CA SER A 11 -13.106 -0.985 -6.210 1.00 0.00 C ATOM 149 C SER A 11 -12.219 -1.463 -5.059 1.00 0.00 C ATOM 150 O SER A 11 -12.719 -1.832 -3.997 1.00 0.00 O ATOM 151 CB SER A 11 -13.406 -2.142 -7.165 1.00 0.00 C ATOM 152 OG SER A 11 -14.778 -2.178 -7.546 1.00 0.00 O ATOM 0 H SER A 11 -11.786 0.636 -6.351 1.00 0.00 H new ATOM 0 HA SER A 11 -14.053 -0.628 -5.806 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.785 -2.047 -8.056 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.137 -3.085 -6.688 1.00 0.00 H new ATOM 0 HG SER A 11 -14.921 -1.582 -8.311 1.00 0.00 H new ATOM 158 N SER A 12 -10.918 -1.441 -5.308 1.00 0.00 N ATOM 159 CA SER A 12 -9.956 -1.868 -4.305 1.00 0.00 C ATOM 160 C SER A 12 -8.788 -0.882 -4.247 1.00 0.00 C ATOM 161 O SER A 12 -8.689 0.018 -5.080 1.00 0.00 O ATOM 162 CB SER A 12 -9.445 -3.280 -4.599 1.00 0.00 C ATOM 163 OG SER A 12 -9.835 -3.731 -5.893 1.00 0.00 O ATOM 0 H SER A 12 -10.507 -1.134 -6.190 1.00 0.00 H new ATOM 0 HA SER A 12 -10.456 -1.886 -3.337 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.358 -3.295 -4.522 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.827 -3.968 -3.845 1.00 0.00 H new ATOM 0 HG SER A 12 -9.488 -4.635 -6.043 1.00 0.00 H new ATOM 169 N ALA A 13 -7.933 -1.085 -3.256 1.00 0.00 N ATOM 170 CA ALA A 13 -6.775 -0.225 -3.078 1.00 0.00 C ATOM 171 C ALA A 13 -5.515 -1.087 -2.980 1.00 0.00 C ATOM 172 O ALA A 13 -5.455 -2.076 -2.253 1.00 0.00 O ATOM 173 CB ALA A 13 -6.978 0.655 -1.843 1.00 0.00 C ATOM 0 H ALA A 13 -8.019 -1.833 -2.568 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.654 0.438 -3.934 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.110 1.300 -1.709 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.869 1.269 -1.976 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.100 0.024 -0.963 1.00 0.00 H new ATOM 179 N TYR A 14 -4.495 -0.683 -3.740 1.00 0.00 N ATOM 180 CA TYR A 14 -3.231 -1.392 -3.761 1.00 0.00 C ATOM 181 C TYR A 14 -2.081 -0.401 -3.666 1.00 0.00 C ATOM 182 O TYR A 14 -2.214 0.715 -4.166 1.00 0.00 O ATOM 183 CB TYR A 14 -3.133 -2.213 -5.044 1.00 0.00 C ATOM 184 CG TYR A 14 -2.785 -1.391 -6.261 1.00 0.00 C ATOM 185 CD1 TYR A 14 -1.494 -0.869 -6.408 1.00 0.00 C ATOM 186 CD2 TYR A 14 -3.753 -1.150 -7.243 1.00 0.00 C ATOM 187 CE1 TYR A 14 -1.172 -0.107 -7.537 1.00 0.00 C ATOM 188 CE2 TYR A 14 -3.431 -0.388 -8.372 1.00 0.00 C ATOM 189 CZ TYR A 14 -2.140 0.134 -8.519 1.00 0.00 C ATOM 190 OH TYR A 14 -1.825 0.876 -9.619 1.00 0.00 O ATOM 0 H TYR A 14 -4.528 0.135 -4.348 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.173 -2.066 -2.907 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.379 -2.989 -4.912 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.084 -2.718 -5.216 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.747 -1.054 -5.650 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.749 -1.552 -7.129 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.176 0.295 -7.651 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.178 -0.203 -9.130 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.610 0.947 -10.202 1.00 0.00 H new ATOM 200 N SER A 15 -0.990 -0.816 -3.037 1.00 0.00 N ATOM 201 CA SER A 15 0.165 0.053 -2.891 1.00 0.00 C ATOM 202 C SER A 15 1.451 -0.776 -2.933 1.00 0.00 C ATOM 203 O SER A 15 1.668 -1.635 -2.080 1.00 0.00 O ATOM 204 CB SER A 15 0.092 0.853 -1.589 1.00 0.00 C ATOM 205 OG SER A 15 0.409 2.228 -1.788 1.00 0.00 O ATOM 0 H SER A 15 -0.882 -1.742 -2.623 1.00 0.00 H new ATOM 0 HA SER A 15 0.168 0.760 -3.720 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.910 0.769 -1.168 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.781 0.424 -0.861 1.00 0.00 H new ATOM 0 HG SER A 15 0.350 2.704 -0.934 1.00 0.00 H new ATOM 211 N ASN A 16 2.270 -0.488 -3.934 1.00 0.00 N ATOM 212 CA ASN A 16 3.528 -1.196 -4.098 1.00 0.00 C ATOM 213 C ASN A 16 4.686 -0.201 -3.993 1.00 0.00 C ATOM 214 O ASN A 16 4.766 0.787 -4.720 1.00 0.00 O ATOM 215 CB ASN A 16 3.606 -1.869 -5.469 1.00 0.00 C ATOM 216 CG ASN A 16 2.277 -2.534 -5.831 1.00 0.00 C ATOM 217 OD1 ASN A 16 1.481 -2.893 -4.978 1.00 0.00 O ATOM 218 ND2 ASN A 16 2.081 -2.677 -7.138 1.00 0.00 N ATOM 0 H ASN A 16 2.087 0.226 -4.639 1.00 0.00 H new ATOM 0 HA ASN A 16 3.591 -1.956 -3.319 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.865 -1.129 -6.227 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.401 -2.615 -5.467 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.223 -3.109 -7.481 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.789 -2.354 -7.798 1.00 0.00 H new ATOM 225 N TYR A 17 5.594 -0.488 -3.058 1.00 0.00 N ATOM 226 CA TYR A 17 6.750 0.356 -2.832 1.00 0.00 C ATOM 227 C TYR A 17 8.012 -0.493 -2.803 1.00 0.00 C ATOM 228 O TYR A 17 8.021 -1.524 -2.132 1.00 0.00 O ATOM 229 CB TYR A 17 6.576 1.111 -1.517 1.00 0.00 C ATOM 230 CG TYR A 17 7.598 2.204 -1.310 1.00 0.00 C ATOM 231 CD1 TYR A 17 7.827 3.148 -2.318 1.00 0.00 C ATOM 232 CD2 TYR A 17 8.317 2.273 -0.111 1.00 0.00 C ATOM 233 CE1 TYR A 17 8.773 4.162 -2.126 1.00 0.00 C ATOM 234 CE2 TYR A 17 9.263 3.286 0.081 1.00 0.00 C ATOM 235 CZ TYR A 17 9.492 4.231 -0.927 1.00 0.00 C ATOM 236 OH TYR A 17 10.414 5.218 -0.740 1.00 0.00 O ATOM 0 H TYR A 17 5.543 -1.303 -2.447 1.00 0.00 H new ATOM 0 HA TYR A 17 6.842 1.079 -3.643 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.578 1.548 -1.487 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.639 0.404 -0.690 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.274 3.094 -3.244 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.142 1.544 0.666 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.948 4.891 -2.903 1.00 0.00 H new ATOM 0 HE2 TYR A 17 9.817 3.339 1.007 1.00 0.00 H new ATOM 0 HH TYR A 17 10.693 5.231 0.199 1.00 0.00 H new ATOM 246 N HIS A 18 9.038 -0.056 -3.519 1.00 0.00 N ATOM 247 CA HIS A 18 10.290 -0.792 -3.561 1.00 0.00 C ATOM 248 C HIS A 18 11.385 0.017 -2.863 1.00 0.00 C ATOM 249 O HIS A 18 11.425 1.241 -2.978 1.00 0.00 O ATOM 250 CB HIS A 18 10.653 -1.165 -5.000 1.00 0.00 C ATOM 251 CG HIS A 18 11.913 -1.988 -5.121 1.00 0.00 C ATOM 252 ND1 HIS A 18 12.117 -3.331 -4.994 1.00 0.00 N flip ATOM 253 CD2 HIS A 18 13.148 -1.431 -5.405 1.00 0.00 C flip ATOM 254 CE1 HIS A 18 13.405 -3.581 -5.190 1.00 0.00 C flip ATOM 255 NE2 HIS A 18 14.047 -2.404 -5.445 1.00 0.00 N flip ATOM 0 H HIS A 18 9.027 0.799 -4.075 1.00 0.00 H new ATOM 0 HA HIS A 18 10.182 -1.732 -3.020 1.00 0.00 H new ATOM 0 HB2 HIS A 18 9.825 -1.720 -5.441 1.00 0.00 H new ATOM 0 HB3 HIS A 18 10.770 -0.251 -5.583 1.00 0.00 H new ATOM 0 HD1 HIS A 18 11.400 -4.026 -4.784 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.345 -0.382 -5.567 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.869 -4.556 -5.154 1.00 0.00 H new ATOM 263 N HIS A 19 12.246 -0.699 -2.156 1.00 0.00 N ATOM 264 CA HIS A 19 13.338 -0.063 -1.440 1.00 0.00 C ATOM 265 C HIS A 19 14.487 -1.059 -1.266 1.00 0.00 C ATOM 266 O HIS A 19 14.278 -2.179 -0.802 1.00 0.00 O ATOM 267 CB HIS A 19 12.851 0.518 -0.111 1.00 0.00 C ATOM 268 CG HIS A 19 13.361 1.911 0.174 1.00 0.00 C ATOM 269 ND1 HIS A 19 12.729 3.118 0.125 1.00 0.00 N flip ATOM 270 CD2 HIS A 19 14.665 2.167 0.560 1.00 0.00 C flip ATOM 271 CE1 HIS A 19 13.599 4.061 0.464 1.00 0.00 C flip ATOM 272 NE2 HIS A 19 14.801 3.474 0.733 1.00 0.00 N flip ATOM 0 H HIS A 19 12.210 -1.714 -2.064 1.00 0.00 H new ATOM 0 HA HIS A 19 13.717 0.778 -2.021 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.761 0.534 -0.111 1.00 0.00 H new ATOM 0 HB3 HIS A 19 13.160 -0.144 0.698 1.00 0.00 H new ATOM 0 HD1 HIS A 19 11.753 3.270 -0.129 1.00 0.00 H new ATOM 0 HD2 HIS A 19 15.440 1.428 0.697 1.00 0.00 H new ATOM 0 HE1 HIS A 19 13.390 5.119 0.518 1.00 0.00 H new ATOM 280 N GLY A 20 15.675 -0.614 -1.647 1.00 0.00 N ATOM 281 CA GLY A 20 16.857 -1.453 -1.540 1.00 0.00 C ATOM 282 C GLY A 20 17.970 -0.736 -0.772 1.00 0.00 C ATOM 283 O GLY A 20 19.146 -0.870 -1.106 1.00 0.00 O ATOM 0 H GLY A 20 15.845 0.316 -2.030 1.00 0.00 H new ATOM 0 HA2 GLY A 20 16.602 -2.384 -1.034 1.00 0.00 H new ATOM 0 HA3 GLY A 20 17.210 -1.719 -2.536 1.00 0.00 H new ATOM 287 N SER A 21 17.559 0.011 0.243 1.00 0.00 N ATOM 288 CA SER A 21 18.506 0.749 1.061 1.00 0.00 C ATOM 289 C SER A 21 18.218 0.506 2.543 1.00 0.00 C ATOM 290 O SER A 21 19.120 0.163 3.306 1.00 0.00 O ATOM 291 CB SER A 21 18.453 2.246 0.748 1.00 0.00 C ATOM 292 OG SER A 21 17.257 2.607 0.062 1.00 0.00 O ATOM 0 H SER A 21 16.583 0.121 0.517 1.00 0.00 H new ATOM 0 HA SER A 21 19.510 0.392 0.830 1.00 0.00 H new ATOM 0 HB2 SER A 21 18.523 2.813 1.676 1.00 0.00 H new ATOM 0 HB3 SER A 21 19.316 2.520 0.141 1.00 0.00 H new ATOM 0 HG SER A 21 16.768 3.275 0.587 1.00 0.00 H new ATOM 298 N LYS A 22 16.958 0.693 2.907 1.00 0.00 N ATOM 299 CA LYS A 22 16.540 0.498 4.285 1.00 0.00 C ATOM 300 C LYS A 22 15.140 -0.117 4.307 1.00 0.00 C ATOM 301 O LYS A 22 14.385 0.015 3.345 1.00 0.00 O ATOM 302 CB LYS A 22 16.648 1.809 5.068 1.00 0.00 C ATOM 303 CG LYS A 22 16.107 2.982 4.250 1.00 0.00 C ATOM 304 CD LYS A 22 15.545 4.074 5.162 1.00 0.00 C ATOM 305 CE LYS A 22 15.088 5.287 4.349 1.00 0.00 C ATOM 306 NZ LYS A 22 14.410 4.853 3.107 1.00 0.00 N ATOM 0 H LYS A 22 16.213 0.978 2.271 1.00 0.00 H new ATOM 0 HA LYS A 22 17.205 -0.204 4.789 1.00 0.00 H new ATOM 0 HB2 LYS A 22 16.093 1.726 6.002 1.00 0.00 H new ATOM 0 HB3 LYS A 22 17.689 1.994 5.332 1.00 0.00 H new ATOM 0 HG2 LYS A 22 16.903 3.395 3.630 1.00 0.00 H new ATOM 0 HG3 LYS A 22 15.327 2.630 3.575 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.706 3.678 5.734 1.00 0.00 H new ATOM 0 HD3 LYS A 22 16.305 4.379 5.881 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.411 5.898 4.946 1.00 0.00 H new ATOM 0 HE3 LYS A 22 15.947 5.911 4.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.875 5.650 2.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.120 4.532 2.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.758 4.072 3.322 1.00 0.00 H new ATOM 319 N THR A 23 14.835 -0.777 5.415 1.00 0.00 N ATOM 320 CA THR A 23 13.539 -1.414 5.575 1.00 0.00 C ATOM 321 C THR A 23 12.422 -0.471 5.122 1.00 0.00 C ATOM 322 O THR A 23 12.585 0.748 5.149 1.00 0.00 O ATOM 323 CB THR A 23 13.406 -1.857 7.033 1.00 0.00 C ATOM 324 OG1 THR A 23 14.417 -2.849 7.188 1.00 0.00 O ATOM 325 CG2 THR A 23 12.101 -2.609 7.300 1.00 0.00 C ATOM 0 H THR A 23 15.464 -0.884 6.211 1.00 0.00 H new ATOM 0 HA THR A 23 13.452 -2.298 4.943 1.00 0.00 H new ATOM 0 HB THR A 23 13.461 -0.984 7.684 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.403 -3.190 8.107 1.00 0.00 H new ATOM 0 HG21 THR A 23 12.057 -2.901 8.349 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.255 -1.963 7.067 1.00 0.00 H new ATOM 0 HG23 THR A 23 12.060 -3.500 6.674 1.00 0.00 H new ATOM 333 N HIS A 24 11.313 -1.071 4.716 1.00 0.00 N ATOM 334 CA HIS A 24 10.170 -0.300 4.258 1.00 0.00 C ATOM 335 C HIS A 24 8.886 -1.098 4.494 1.00 0.00 C ATOM 336 O HIS A 24 8.914 -2.326 4.544 1.00 0.00 O ATOM 337 CB HIS A 24 10.348 0.118 2.797 1.00 0.00 C ATOM 338 CG HIS A 24 10.556 -1.037 1.848 1.00 0.00 C ATOM 339 ND1 HIS A 24 11.650 -1.882 1.923 1.00 0.00 N ATOM 340 CD2 HIS A 24 9.799 -1.480 0.803 1.00 0.00 C ATOM 341 CE1 HIS A 24 11.546 -2.787 0.961 1.00 0.00 C ATOM 342 NE2 HIS A 24 10.399 -2.536 0.268 1.00 0.00 N ATOM 0 H HIS A 24 11.182 -2.082 4.695 1.00 0.00 H new ATOM 0 HA HIS A 24 10.094 0.623 4.833 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.469 0.680 2.481 1.00 0.00 H new ATOM 0 HB3 HIS A 24 11.201 0.793 2.724 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.869 -1.045 0.468 1.00 0.00 H new ATOM 0 HE1 HIS A 24 12.247 -3.584 0.761 1.00 0.00 H new ATOM 0 HE2 HIS A 24 10.058 -3.072 -0.530 1.00 0.00 H new ATOM 351 N SER A 25 7.790 -0.366 4.633 1.00 0.00 N ATOM 352 CA SER A 25 6.498 -0.989 4.863 1.00 0.00 C ATOM 353 C SER A 25 5.407 -0.224 4.111 1.00 0.00 C ATOM 354 O SER A 25 5.417 1.006 4.078 1.00 0.00 O ATOM 355 CB SER A 25 6.172 -1.047 6.357 1.00 0.00 C ATOM 356 OG SER A 25 6.238 0.239 6.968 1.00 0.00 O ATOM 0 H SER A 25 7.771 0.653 4.591 1.00 0.00 H new ATOM 0 HA SER A 25 6.540 -2.012 4.488 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.174 -1.463 6.494 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.869 -1.721 6.854 1.00 0.00 H new ATOM 0 HG SER A 25 6.952 0.246 7.639 1.00 0.00 H new ATOM 362 N ALA A 26 4.492 -0.983 3.527 1.00 0.00 N ATOM 363 CA ALA A 26 3.396 -0.392 2.778 1.00 0.00 C ATOM 364 C ALA A 26 2.070 -0.755 3.450 1.00 0.00 C ATOM 365 O ALA A 26 1.689 -1.923 3.489 1.00 0.00 O ATOM 366 CB ALA A 26 3.460 -0.863 1.324 1.00 0.00 C ATOM 0 H ALA A 26 4.487 -2.003 3.557 1.00 0.00 H new ATOM 0 HA ALA A 26 3.476 0.695 2.773 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.638 -0.420 0.762 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.408 -0.556 0.883 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.379 -1.949 1.290 1.00 0.00 H new ATOM 372 N THR A 27 1.404 0.270 3.963 1.00 0.00 N ATOM 373 CA THR A 27 0.129 0.074 4.632 1.00 0.00 C ATOM 374 C THR A 27 -0.993 0.765 3.855 1.00 0.00 C ATOM 375 O THR A 27 -0.850 1.915 3.442 1.00 0.00 O ATOM 376 CB THR A 27 0.269 0.574 6.071 1.00 0.00 C ATOM 377 OG1 THR A 27 1.555 0.113 6.476 1.00 0.00 O ATOM 378 CG2 THR A 27 -0.697 -0.125 7.030 1.00 0.00 C ATOM 0 H THR A 27 1.723 1.238 3.929 1.00 0.00 H new ATOM 0 HA THR A 27 -0.143 -0.981 4.664 1.00 0.00 H new ATOM 0 HB THR A 27 0.094 1.650 6.100 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.728 0.395 7.398 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.556 0.266 8.038 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.723 0.057 6.710 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.501 -1.197 7.027 1.00 0.00 H new ATOM 386 N VAL A 28 -2.084 0.034 3.677 1.00 0.00 N ATOM 387 CA VAL A 28 -3.229 0.562 2.956 1.00 0.00 C ATOM 388 C VAL A 28 -4.513 0.180 3.696 1.00 0.00 C ATOM 389 O VAL A 28 -4.743 -0.995 3.981 1.00 0.00 O ATOM 390 CB VAL A 28 -3.206 0.072 1.507 1.00 0.00 C ATOM 391 CG1 VAL A 28 -3.193 -1.456 1.445 1.00 0.00 C ATOM 392 CG2 VAL A 28 -4.386 0.643 0.717 1.00 0.00 C ATOM 0 H VAL A 28 -2.199 -0.920 4.020 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.187 1.651 2.918 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.287 0.433 1.045 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.177 -1.778 0.404 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.307 -1.833 1.955 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.086 -1.848 1.932 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.346 0.279 -0.310 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.321 0.325 1.179 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.332 1.732 0.719 1.00 0.00 H new ATOM 402 N VAL A 29 -5.315 1.193 3.987 1.00 0.00 N ATOM 403 CA VAL A 29 -6.569 0.978 4.688 1.00 0.00 C ATOM 404 C VAL A 29 -7.734 1.303 3.752 1.00 0.00 C ATOM 405 O VAL A 29 -7.691 2.292 3.021 1.00 0.00 O ATOM 406 CB VAL A 29 -6.593 1.798 5.980 1.00 0.00 C ATOM 407 CG1 VAL A 29 -7.941 1.661 6.691 1.00 0.00 C ATOM 408 CG2 VAL A 29 -5.442 1.398 6.905 1.00 0.00 C ATOM 0 H VAL A 29 -5.121 2.166 3.750 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.669 -0.067 4.980 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.459 2.847 5.714 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.932 2.253 7.606 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.736 2.018 6.036 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.117 0.614 6.938 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.482 1.996 7.816 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.530 0.342 7.160 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.492 1.571 6.399 1.00 0.00 H new ATOM 418 N ASN A 30 -8.749 0.452 3.804 1.00 0.00 N ATOM 419 CA ASN A 30 -9.924 0.637 2.970 1.00 0.00 C ATOM 420 C ASN A 30 -11.031 1.296 3.794 1.00 0.00 C ATOM 421 O ASN A 30 -11.600 0.671 4.688 1.00 0.00 O ATOM 422 CB ASN A 30 -10.451 -0.705 2.457 1.00 0.00 C ATOM 423 CG ASN A 30 -11.395 -0.506 1.270 1.00 0.00 C ATOM 424 OD1 ASN A 30 -11.443 0.545 0.651 1.00 0.00 O ATOM 425 ND2 ASN A 30 -12.142 -1.569 0.988 1.00 0.00 N ATOM 0 H ASN A 30 -8.781 -0.367 4.411 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.641 1.262 2.123 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.615 -1.338 2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.975 -1.225 3.259 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.805 -1.536 0.213 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.052 -2.418 1.546 1.00 0.00 H new ATOM 432 N ASN A 31 -11.304 2.550 3.464 1.00 0.00 N ATOM 433 CA ASN A 31 -12.333 3.301 4.163 1.00 0.00 C ATOM 434 C ASN A 31 -13.650 3.193 3.391 1.00 0.00 C ATOM 435 O ASN A 31 -13.984 4.074 2.600 1.00 0.00 O ATOM 436 CB ASN A 31 -11.963 4.782 4.262 1.00 0.00 C ATOM 437 CG ASN A 31 -12.705 5.456 5.417 1.00 0.00 C ATOM 438 OD1 ASN A 31 -13.395 4.824 6.200 1.00 0.00 O ATOM 439 ND2 ASN A 31 -12.525 6.773 5.481 1.00 0.00 N ATOM 0 H ASN A 31 -10.830 3.065 2.722 1.00 0.00 H new ATOM 0 HA ASN A 31 -12.430 2.886 5.166 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.888 4.883 4.408 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -12.206 5.285 3.326 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.978 7.314 6.217 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.934 7.241 4.794 1.00 0.00 H new ATOM 446 N ASN A 32 -14.362 2.106 3.648 1.00 0.00 N ATOM 447 CA ASN A 32 -15.635 1.872 2.987 1.00 0.00 C ATOM 448 C ASN A 32 -16.362 0.720 3.683 1.00 0.00 C ATOM 449 O ASN A 32 -17.475 0.892 4.177 1.00 0.00 O ATOM 450 CB ASN A 32 -15.431 1.485 1.521 1.00 0.00 C ATOM 451 CG ASN A 32 -16.661 0.762 0.968 1.00 0.00 C ATOM 452 OD1 ASN A 32 -16.567 -0.251 0.295 1.00 0.00 O ATOM 453 ND2 ASN A 32 -17.816 1.338 1.289 1.00 0.00 N ATOM 0 H ASN A 32 -14.082 1.377 4.305 1.00 0.00 H new ATOM 0 HA ASN A 32 -16.217 2.792 3.040 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -15.234 2.379 0.929 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.555 0.842 1.429 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -18.695 0.932 0.968 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -17.823 2.186 1.856 1.00 0.00 H new ATOM 460 N THR A 33 -15.703 -0.430 3.699 1.00 0.00 N ATOM 461 CA THR A 33 -16.273 -1.610 4.326 1.00 0.00 C ATOM 462 C THR A 33 -15.528 -1.938 5.622 1.00 0.00 C ATOM 463 O THR A 33 -16.011 -2.721 6.439 1.00 0.00 O ATOM 464 CB THR A 33 -16.245 -2.749 3.304 1.00 0.00 C ATOM 465 OG1 THR A 33 -14.862 -3.071 3.182 1.00 0.00 O ATOM 466 CG2 THR A 33 -16.645 -2.286 1.902 1.00 0.00 C ATOM 0 H THR A 33 -14.780 -0.569 3.288 1.00 0.00 H new ATOM 0 HA THR A 33 -17.310 -1.441 4.618 1.00 0.00 H new ATOM 0 HB THR A 33 -16.915 -3.545 3.628 1.00 0.00 H new ATOM 0 HG1 THR A 33 -14.752 -3.802 2.539 1.00 0.00 H new ATOM 0 HG21 THR A 33 -16.609 -3.132 1.215 1.00 0.00 H new ATOM 0 HG22 THR A 33 -17.657 -1.882 1.927 1.00 0.00 H new ATOM 0 HG23 THR A 33 -15.955 -1.514 1.563 1.00 0.00 H new ATOM 474 N GLY A 34 -14.364 -1.323 5.769 1.00 0.00 N ATOM 475 CA GLY A 34 -13.547 -1.540 6.951 1.00 0.00 C ATOM 476 C GLY A 34 -12.456 -2.578 6.681 1.00 0.00 C ATOM 477 O GLY A 34 -12.400 -3.612 7.345 1.00 0.00 O ATOM 0 H GLY A 34 -13.967 -0.674 5.089 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.091 -0.599 7.260 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.176 -1.875 7.776 1.00 0.00 H new ATOM 481 N ARG A 35 -11.616 -2.266 5.705 1.00 0.00 N ATOM 482 CA ARG A 35 -10.530 -3.160 5.338 1.00 0.00 C ATOM 483 C ARG A 35 -9.182 -2.529 5.692 1.00 0.00 C ATOM 484 O ARG A 35 -9.094 -1.320 5.901 1.00 0.00 O ATOM 485 CB ARG A 35 -10.560 -3.477 3.842 1.00 0.00 C ATOM 486 CG ARG A 35 -10.436 -4.983 3.599 1.00 0.00 C ATOM 487 CD ARG A 35 -11.815 -5.635 3.488 1.00 0.00 C ATOM 488 NE ARG A 35 -12.098 -6.432 4.703 1.00 0.00 N ATOM 489 CZ ARG A 35 -11.657 -7.692 4.901 1.00 0.00 C ATOM 490 NH1 ARG A 35 -10.909 -8.312 3.964 1.00 0.00 N ATOM 491 NH2 ARG A 35 -11.970 -8.310 6.025 1.00 0.00 N ATOM 0 H ARG A 35 -11.665 -1.407 5.157 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.659 -4.087 5.897 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.490 -3.110 3.407 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.745 -2.955 3.339 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.870 -5.162 2.685 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.877 -5.442 4.415 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -12.579 -4.869 3.360 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.854 -6.275 2.606 1.00 0.00 H new ATOM 0 HE ARG A 35 -12.662 -6.002 5.436 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.673 -7.828 3.098 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.580 -9.264 4.122 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.537 -7.835 6.727 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.645 -9.263 6.191 1.00 0.00 H new ATOM 504 N GLN A 36 -8.165 -3.377 5.749 1.00 0.00 N ATOM 505 CA GLN A 36 -6.826 -2.917 6.075 1.00 0.00 C ATOM 506 C GLN A 36 -5.797 -3.999 5.738 1.00 0.00 C ATOM 507 O GLN A 36 -6.046 -5.185 5.952 1.00 0.00 O ATOM 508 CB GLN A 36 -6.729 -2.508 7.546 1.00 0.00 C ATOM 509 CG GLN A 36 -6.268 -3.681 8.413 1.00 0.00 C ATOM 510 CD GLN A 36 -4.750 -3.859 8.333 1.00 0.00 C ATOM 511 OE1 GLN A 36 -4.047 -3.118 7.666 1.00 0.00 O ATOM 512 NE2 GLN A 36 -4.287 -4.881 9.047 1.00 0.00 N ATOM 0 H GLN A 36 -8.242 -4.379 5.575 1.00 0.00 H new ATOM 0 HA GLN A 36 -6.609 -2.035 5.472 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -6.031 -1.678 7.651 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -7.700 -2.154 7.893 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.564 -3.511 9.448 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.763 -4.596 8.086 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.931 -5.462 9.583 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.287 -5.084 9.058 1.00 0.00 H new ATOM 521 N GLY A 37 -4.664 -3.552 5.217 1.00 0.00 N ATOM 522 CA GLY A 37 -3.598 -4.467 4.848 1.00 0.00 C ATOM 523 C GLY A 37 -2.225 -3.827 5.070 1.00 0.00 C ATOM 524 O GLY A 37 -2.133 -2.645 5.398 1.00 0.00 O ATOM 0 H GLY A 37 -4.461 -2.568 5.042 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.677 -5.380 5.438 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.705 -4.753 3.802 1.00 0.00 H new ATOM 528 N LYS A 38 -1.193 -4.636 4.882 1.00 0.00 N ATOM 529 CA LYS A 38 0.170 -4.164 5.057 1.00 0.00 C ATOM 530 C LYS A 38 1.144 -5.278 4.670 1.00 0.00 C ATOM 531 O LYS A 38 0.894 -6.451 4.946 1.00 0.00 O ATOM 532 CB LYS A 38 0.374 -3.634 6.478 1.00 0.00 C ATOM 533 CG LYS A 38 0.485 -4.784 7.481 1.00 0.00 C ATOM 534 CD LYS A 38 1.849 -4.776 8.175 1.00 0.00 C ATOM 535 CE LYS A 38 2.399 -6.197 8.318 1.00 0.00 C ATOM 536 NZ LYS A 38 2.828 -6.448 9.712 1.00 0.00 N ATOM 0 H LYS A 38 -1.273 -5.616 4.610 1.00 0.00 H new ATOM 0 HA LYS A 38 0.370 -3.321 4.395 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.277 -3.025 6.517 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.459 -2.987 6.752 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.306 -4.700 8.226 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.340 -5.734 6.968 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.549 -4.167 7.603 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.758 -4.317 9.159 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.635 -6.920 8.030 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.242 -6.337 7.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.199 -7.416 9.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.572 -5.770 9.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.015 -6.334 10.351 1.00 0.00 H new ATOM 549 N ASP A 39 2.235 -4.873 4.037 1.00 0.00 N ATOM 550 CA ASP A 39 3.249 -5.822 3.609 1.00 0.00 C ATOM 551 C ASP A 39 4.628 -5.315 4.035 1.00 0.00 C ATOM 552 O ASP A 39 5.360 -4.745 3.227 1.00 0.00 O ATOM 553 CB ASP A 39 3.251 -5.977 2.087 1.00 0.00 C ATOM 554 CG ASP A 39 2.072 -6.767 1.516 1.00 0.00 C ATOM 555 OD1 ASP A 39 0.902 -6.419 1.738 1.00 0.00 O ATOM 556 OD2 ASP A 39 2.396 -7.793 0.805 1.00 0.00 O ATOM 0 H ASP A 39 2.439 -3.900 3.810 1.00 0.00 H new ATOM 0 HA ASP A 39 3.026 -6.785 4.069 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.257 -4.985 1.636 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.177 -6.468 1.788 1.00 0.00 H new ATOM 562 N THR A 40 4.942 -5.541 5.302 1.00 0.00 N ATOM 563 CA THR A 40 6.220 -5.114 5.845 1.00 0.00 C ATOM 564 C THR A 40 7.341 -6.031 5.352 1.00 0.00 C ATOM 565 O THR A 40 7.196 -7.253 5.356 1.00 0.00 O ATOM 566 CB THR A 40 6.096 -5.071 7.369 1.00 0.00 C ATOM 567 OG1 THR A 40 5.016 -4.172 7.604 1.00 0.00 O ATOM 568 CG2 THR A 40 7.296 -4.394 8.035 1.00 0.00 C ATOM 0 H THR A 40 4.333 -6.015 5.969 1.00 0.00 H new ATOM 0 HA THR A 40 6.483 -4.115 5.498 1.00 0.00 H new ATOM 0 HB THR A 40 5.992 -6.086 7.754 1.00 0.00 H new ATOM 0 HG1 THR A 40 4.866 -4.087 8.569 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.158 -4.390 9.116 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.206 -4.941 7.788 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.380 -3.368 7.676 1.00 0.00 H new ATOM 576 N GLN A 41 8.435 -5.407 4.940 1.00 0.00 N ATOM 577 CA GLN A 41 9.580 -6.152 4.445 1.00 0.00 C ATOM 578 C GLN A 41 10.877 -5.403 4.761 1.00 0.00 C ATOM 579 O GLN A 41 10.843 -4.260 5.213 1.00 0.00 O ATOM 580 CB GLN A 41 9.453 -6.420 2.944 1.00 0.00 C ATOM 581 CG GLN A 41 8.104 -7.060 2.614 1.00 0.00 C ATOM 582 CD GLN A 41 7.999 -8.462 3.219 1.00 0.00 C ATOM 583 OE1 GLN A 41 8.846 -8.902 3.979 1.00 0.00 O ATOM 584 NE2 GLN A 41 6.917 -9.135 2.840 1.00 0.00 N ATOM 0 H GLN A 41 8.553 -4.394 4.939 1.00 0.00 H new ATOM 0 HA GLN A 41 9.608 -7.117 4.951 1.00 0.00 H new ATOM 0 HB2 GLN A 41 9.560 -5.485 2.394 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.260 -7.076 2.618 1.00 0.00 H new ATOM 0 HG2 GLN A 41 7.297 -6.434 2.996 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.979 -7.116 1.533 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.248 -8.706 2.201 1.00 0.00 H new ATOM 0 HE22 GLN A 41 6.756 -10.080 3.189 1.00 0.00 H new ATOM 593 N ARG A 42 11.989 -6.079 4.510 1.00 0.00 N ATOM 594 CA ARG A 42 13.294 -5.492 4.762 1.00 0.00 C ATOM 595 C ARG A 42 13.796 -4.759 3.517 1.00 0.00 C ATOM 596 O ARG A 42 13.045 -4.563 2.562 1.00 0.00 O ATOM 597 CB ARG A 42 14.311 -6.562 5.160 1.00 0.00 C ATOM 598 CG ARG A 42 14.638 -7.475 3.977 1.00 0.00 C ATOM 599 CD ARG A 42 14.146 -8.901 4.232 1.00 0.00 C ATOM 600 NE ARG A 42 15.294 -9.834 4.275 1.00 0.00 N ATOM 601 CZ ARG A 42 16.143 -9.940 5.319 1.00 0.00 C ATOM 602 NH1 ARG A 42 15.980 -9.172 6.417 1.00 0.00 N ATOM 603 NH2 ARG A 42 17.136 -10.807 5.250 1.00 0.00 N ATOM 0 H ARG A 42 12.013 -7.027 4.135 1.00 0.00 H new ATOM 0 HA ARG A 42 13.186 -4.785 5.585 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.223 -6.086 5.519 1.00 0.00 H new ATOM 0 HB3 ARG A 42 13.916 -7.156 5.984 1.00 0.00 H new ATOM 0 HG2 ARG A 42 14.174 -7.083 3.072 1.00 0.00 H new ATOM 0 HG3 ARG A 42 15.714 -7.483 3.806 1.00 0.00 H new ATOM 0 HD2 ARG A 42 13.598 -8.942 5.173 1.00 0.00 H new ATOM 0 HD3 ARG A 42 13.453 -9.201 3.446 1.00 0.00 H new ATOM 0 HE ARG A 42 15.454 -10.434 3.466 1.00 0.00 H new ATOM 0 HH11 ARG A 42 15.210 -8.504 6.463 1.00 0.00 H new ATOM 0 HH12 ARG A 42 16.627 -9.259 7.201 1.00 0.00 H new ATOM 0 HH21 ARG A 42 17.252 -11.384 4.417 1.00 0.00 H new ATOM 0 HH22 ARG A 42 17.787 -10.900 6.030 1.00 0.00 H new ATOM 616 N ALA A 43 15.062 -4.373 3.566 1.00 0.00 N ATOM 617 CA ALA A 43 15.674 -3.666 2.453 1.00 0.00 C ATOM 618 C ALA A 43 15.864 -4.633 1.283 1.00 0.00 C ATOM 619 O ALA A 43 16.460 -5.697 1.442 1.00 0.00 O ATOM 620 CB ALA A 43 16.991 -3.037 2.910 1.00 0.00 C ATOM 0 H ALA A 43 15.682 -4.536 4.360 1.00 0.00 H new ATOM 0 HA ALA A 43 15.029 -2.857 2.110 1.00 0.00 H new ATOM 0 HB1 ALA A 43 17.450 -2.507 2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 43 16.797 -2.337 3.722 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.666 -3.819 3.258 1.00 0.00 H new ATOM 626 N GLY A 44 15.346 -4.228 0.133 1.00 0.00 N ATOM 627 CA GLY A 44 15.451 -5.045 -1.064 1.00 0.00 C ATOM 628 C GLY A 44 14.263 -6.003 -1.180 1.00 0.00 C ATOM 629 O GLY A 44 14.393 -7.194 -0.904 1.00 0.00 O ATOM 0 H GLY A 44 14.852 -3.345 0.005 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.493 -4.403 -1.944 1.00 0.00 H new ATOM 0 HA3 GLY A 44 16.380 -5.614 -1.040 1.00 0.00 H new ATOM 633 N VAL A 45 13.133 -5.446 -1.589 1.00 0.00 N ATOM 634 CA VAL A 45 11.923 -6.236 -1.744 1.00 0.00 C ATOM 635 C VAL A 45 10.796 -5.339 -2.259 1.00 0.00 C ATOM 636 O VAL A 45 10.896 -4.114 -2.200 1.00 0.00 O ATOM 637 CB VAL A 45 11.579 -6.931 -0.425 1.00 0.00 C ATOM 638 CG1 VAL A 45 10.746 -6.017 0.475 1.00 0.00 C ATOM 639 CG2 VAL A 45 10.859 -8.258 -0.676 1.00 0.00 C ATOM 0 H VAL A 45 13.029 -4.457 -1.818 1.00 0.00 H new ATOM 0 HA VAL A 45 12.074 -7.024 -2.481 1.00 0.00 H new ATOM 0 HB VAL A 45 12.513 -7.149 0.092 1.00 0.00 H new ATOM 0 HG11 VAL A 45 10.515 -6.535 1.406 1.00 0.00 H new ATOM 0 HG12 VAL A 45 11.310 -5.110 0.695 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.818 -5.753 -0.033 1.00 0.00 H new ATOM 0 HG21 VAL A 45 10.626 -8.732 0.278 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.935 -8.073 -1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.502 -8.916 -1.260 1.00 0.00 H new ATOM 649 N TRP A 46 9.748 -5.983 -2.752 1.00 0.00 N ATOM 650 CA TRP A 46 8.603 -5.259 -3.277 1.00 0.00 C ATOM 651 C TRP A 46 7.436 -5.453 -2.307 1.00 0.00 C ATOM 652 O TRP A 46 6.877 -6.544 -2.212 1.00 0.00 O ATOM 653 CB TRP A 46 8.276 -5.708 -4.702 1.00 0.00 C ATOM 654 CG TRP A 46 8.967 -4.881 -5.789 1.00 0.00 C ATOM 655 CD1 TRP A 46 10.094 -5.170 -6.454 1.00 0.00 C ATOM 656 CD2 TRP A 46 8.527 -3.610 -6.312 1.00 0.00 C ATOM 657 NE1 TRP A 46 10.411 -4.182 -7.364 1.00 0.00 N ATOM 658 CE2 TRP A 46 9.428 -3.204 -7.275 1.00 0.00 C ATOM 659 CE3 TRP A 46 7.405 -2.829 -5.982 1.00 0.00 C ATOM 660 CZ2 TRP A 46 9.300 -2.005 -7.987 1.00 0.00 C ATOM 661 CZ3 TRP A 46 7.292 -1.635 -6.703 1.00 0.00 C ATOM 662 CH2 TRP A 46 8.190 -1.211 -7.675 1.00 0.00 C ATOM 0 H TRP A 46 9.668 -6.999 -2.799 1.00 0.00 H new ATOM 0 HA TRP A 46 8.822 -4.194 -3.351 1.00 0.00 H new ATOM 0 HB2 TRP A 46 8.563 -6.753 -4.818 1.00 0.00 H new ATOM 0 HB3 TRP A 46 7.197 -5.655 -4.850 1.00 0.00 H new ATOM 0 HD1 TRP A 46 10.680 -6.063 -6.298 1.00 0.00 H new ATOM 0 HE1 TRP A 46 11.218 -4.172 -7.987 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.688 -3.127 -5.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 10.019 -1.709 -8.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 6.447 -0.998 -6.489 1.00 0.00 H new ATOM 0 HH2 TRP A 46 8.032 -0.273 -8.187 1.00 0.00 H new ATOM 673 N ALA A 47 7.102 -4.376 -1.610 1.00 0.00 N ATOM 674 CA ALA A 47 6.011 -4.414 -0.650 1.00 0.00 C ATOM 675 C ALA A 47 4.706 -4.036 -1.353 1.00 0.00 C ATOM 676 O ALA A 47 4.455 -2.861 -1.614 1.00 0.00 O ATOM 677 CB ALA A 47 6.331 -3.486 0.523 1.00 0.00 C ATOM 0 H ALA A 47 7.568 -3.472 -1.691 1.00 0.00 H new ATOM 0 HA ALA A 47 5.889 -5.419 -0.247 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.513 -3.514 1.243 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.251 -3.814 1.006 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.457 -2.467 0.157 1.00 0.00 H new ATOM 683 N LYS A 48 3.909 -5.055 -1.639 1.00 0.00 N ATOM 684 CA LYS A 48 2.636 -4.844 -2.307 1.00 0.00 C ATOM 685 C LYS A 48 1.497 -5.172 -1.339 1.00 0.00 C ATOM 686 O LYS A 48 1.351 -6.316 -0.911 1.00 0.00 O ATOM 687 CB LYS A 48 2.579 -5.637 -3.614 1.00 0.00 C ATOM 688 CG LYS A 48 3.955 -5.696 -4.280 1.00 0.00 C ATOM 689 CD LYS A 48 3.852 -5.408 -5.779 1.00 0.00 C ATOM 690 CE LYS A 48 4.059 -6.683 -6.598 1.00 0.00 C ATOM 691 NZ LYS A 48 2.946 -6.870 -7.556 1.00 0.00 N ATOM 0 H LYS A 48 4.120 -6.029 -1.420 1.00 0.00 H new ATOM 0 HA LYS A 48 2.523 -3.798 -2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.224 -6.648 -3.415 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.862 -5.175 -4.293 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.621 -4.971 -3.812 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.396 -6.681 -4.125 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.875 -4.981 -6.005 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.597 -4.665 -6.062 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.005 -6.627 -7.137 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.122 -7.544 -5.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.102 -7.740 -8.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.049 -6.945 -7.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.904 -6.056 -8.203 1.00 0.00 H new ATOM 704 N ALA A 49 0.718 -4.148 -1.023 1.00 0.00 N ATOM 705 CA ALA A 49 -0.403 -4.312 -0.113 1.00 0.00 C ATOM 706 C ALA A 49 -1.711 -4.155 -0.890 1.00 0.00 C ATOM 707 O ALA A 49 -1.765 -3.432 -1.884 1.00 0.00 O ATOM 708 CB ALA A 49 -0.282 -3.307 1.034 1.00 0.00 C ATOM 0 H ALA A 49 0.841 -3.201 -1.381 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.398 -5.309 0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.123 -3.430 1.716 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.650 -3.480 1.572 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.287 -2.294 0.632 1.00 0.00 H new ATOM 714 N THR A 50 -2.735 -4.845 -0.408 1.00 0.00 N ATOM 715 CA THR A 50 -4.040 -4.792 -1.045 1.00 0.00 C ATOM 716 C THR A 50 -5.149 -4.913 0.001 1.00 0.00 C ATOM 717 O THR A 50 -4.972 -5.569 1.026 1.00 0.00 O ATOM 718 CB THR A 50 -4.089 -5.886 -2.113 1.00 0.00 C ATOM 719 OG1 THR A 50 -3.988 -5.175 -3.344 1.00 0.00 O ATOM 720 CG2 THR A 50 -5.457 -6.569 -2.189 1.00 0.00 C ATOM 0 H THR A 50 -2.687 -5.444 0.416 1.00 0.00 H new ATOM 0 HA THR A 50 -4.203 -3.832 -1.535 1.00 0.00 H new ATOM 0 HB THR A 50 -3.322 -6.631 -1.904 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.239 -4.545 -3.297 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.438 -7.337 -2.962 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.689 -7.028 -1.228 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.220 -5.829 -2.431 1.00 0.00 H new ATOM 728 N VAL A 51 -6.270 -4.270 -0.294 1.00 0.00 N ATOM 729 CA VAL A 51 -7.408 -4.298 0.608 1.00 0.00 C ATOM 730 C VAL A 51 -8.620 -3.675 -0.087 1.00 0.00 C ATOM 731 O VAL A 51 -8.483 -2.701 -0.827 1.00 0.00 O ATOM 732 CB VAL A 51 -7.050 -3.601 1.923 1.00 0.00 C ATOM 733 CG1 VAL A 51 -6.605 -4.617 2.978 1.00 0.00 C ATOM 734 CG2 VAL A 51 -5.977 -2.533 1.704 1.00 0.00 C ATOM 0 H VAL A 51 -6.414 -3.727 -1.145 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.670 -5.326 0.860 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.946 -3.103 2.293 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -6.356 -4.096 3.903 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.413 -5.324 3.166 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -5.728 -5.155 2.618 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.742 -2.054 2.654 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -5.078 -2.998 1.300 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.346 -1.785 1.002 1.00 0.00 H new ATOM 744 N GLY A 52 -9.779 -4.262 0.175 1.00 0.00 N ATOM 745 CA GLY A 52 -11.014 -3.777 -0.417 1.00 0.00 C ATOM 746 C GLY A 52 -11.271 -4.442 -1.771 1.00 0.00 C ATOM 747 O GLY A 52 -10.509 -5.309 -2.196 1.00 0.00 O ATOM 0 H GLY A 52 -9.889 -5.069 0.789 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.848 -3.979 0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.961 -2.696 -0.543 1.00 0.00 H new ATOM 751 N ARG A 53 -12.348 -4.010 -2.411 1.00 0.00 N ATOM 752 CA ARG A 53 -12.715 -4.553 -3.708 1.00 0.00 C ATOM 753 C ARG A 53 -14.237 -4.654 -3.829 1.00 0.00 C ATOM 754 O ARG A 53 -14.838 -5.620 -3.361 1.00 0.00 O ATOM 755 CB ARG A 53 -12.100 -5.938 -3.920 1.00 0.00 C ATOM 756 CG ARG A 53 -12.844 -6.707 -5.014 1.00 0.00 C ATOM 757 CD ARG A 53 -13.074 -5.826 -6.243 1.00 0.00 C ATOM 758 NE ARG A 53 -14.516 -5.521 -6.385 1.00 0.00 N ATOM 759 CZ ARG A 53 -15.452 -6.433 -6.724 1.00 0.00 C ATOM 760 NH1 ARG A 53 -15.105 -7.716 -6.960 1.00 0.00 N ATOM 761 NH2 ARG A 53 -16.712 -6.050 -6.822 1.00 0.00 N ATOM 0 H ARG A 53 -12.978 -3.291 -2.056 1.00 0.00 H new ATOM 0 HA ARG A 53 -12.330 -3.877 -4.472 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.050 -5.836 -4.193 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -12.134 -6.501 -2.987 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.271 -7.590 -5.297 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.802 -7.058 -4.630 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -12.506 -4.901 -6.149 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -12.711 -6.333 -7.137 1.00 0.00 H new ATOM 0 HE ARG A 53 -14.821 -4.562 -6.216 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -14.129 -8.003 -6.883 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -15.819 -8.399 -7.216 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -16.965 -5.078 -6.643 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -17.432 -6.726 -7.077 1.00 0.00 H new ATOM 774 N ASN A 54 -14.817 -3.644 -4.460 1.00 0.00 N ATOM 775 CA ASN A 54 -16.257 -3.607 -4.649 1.00 0.00 C ATOM 776 C ASN A 54 -16.595 -2.624 -5.771 1.00 0.00 C ATOM 777 O ASN A 54 -16.957 -3.035 -6.873 1.00 0.00 O ATOM 778 CB ASN A 54 -16.967 -3.136 -3.378 1.00 0.00 C ATOM 779 CG ASN A 54 -17.529 -4.322 -2.591 1.00 0.00 C ATOM 780 OD1 ASN A 54 -18.198 -5.196 -3.336 1.00 0.00 O flip ATOM 781 ND2 ASN A 54 -17.364 -4.435 -1.388 1.00 0.00 N flip ATOM 0 H ASN A 54 -14.316 -2.845 -4.847 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.591 -4.615 -4.896 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -16.269 -2.578 -2.753 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -17.775 -2.454 -3.641 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -16.839 -3.726 -0.876 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -17.751 -5.239 -0.893 1.00 0.00 H new ATOM 788 N LEU A 55 -16.465 -1.344 -5.453 1.00 0.00 N ATOM 789 CA LEU A 55 -16.753 -0.300 -6.421 1.00 0.00 C ATOM 790 C LEU A 55 -16.989 1.021 -5.685 1.00 0.00 C ATOM 791 O LEU A 55 -17.699 1.058 -4.682 1.00 0.00 O ATOM 792 CB LEU A 55 -17.914 -0.714 -7.328 1.00 0.00 C ATOM 793 CG LEU A 55 -18.688 0.427 -7.990 1.00 0.00 C ATOM 794 CD1 LEU A 55 -18.215 0.649 -9.428 1.00 0.00 C ATOM 795 CD2 LEU A 55 -20.197 0.183 -7.914 1.00 0.00 C ATOM 0 H LEU A 55 -16.164 -1.007 -4.539 1.00 0.00 H new ATOM 0 HA LEU A 55 -15.900 -0.149 -7.083 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -17.523 -1.364 -8.111 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -18.614 -1.308 -6.740 1.00 0.00 H new ATOM 0 HG LEU A 55 -18.482 1.344 -7.438 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -18.782 1.466 -9.875 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -17.154 0.901 -9.427 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -18.372 -0.261 -10.007 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -20.724 1.009 -8.392 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -20.441 -0.748 -8.426 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -20.502 0.114 -6.870 1.00 0.00 H new ATOM 807 N THR A 56 -16.379 2.072 -6.212 1.00 0.00 N ATOM 808 CA THR A 56 -16.513 3.391 -5.618 1.00 0.00 C ATOM 809 C THR A 56 -16.253 3.326 -4.111 1.00 0.00 C ATOM 810 O THR A 56 -17.107 2.876 -3.349 1.00 0.00 O ATOM 811 CB THR A 56 -17.900 3.930 -5.972 1.00 0.00 C ATOM 812 OG1 THR A 56 -18.798 3.043 -5.310 1.00 0.00 O ATOM 813 CG2 THR A 56 -18.234 3.760 -7.455 1.00 0.00 C ATOM 0 H THR A 56 -15.790 2.037 -7.044 1.00 0.00 H new ATOM 0 HA THR A 56 -15.769 4.081 -6.015 1.00 0.00 H new ATOM 0 HB THR A 56 -17.957 4.986 -5.706 1.00 0.00 H new ATOM 0 HG1 THR A 56 -18.307 2.515 -4.647 1.00 0.00 H new ATOM 0 HG21 THR A 56 -19.229 4.159 -7.652 1.00 0.00 H new ATOM 0 HG22 THR A 56 -17.502 4.298 -8.057 1.00 0.00 H new ATOM 0 HG23 THR A 56 -18.210 2.702 -7.714 1.00 0.00 H new ATOM 821 N GLU A 57 -15.070 3.782 -3.727 1.00 0.00 N ATOM 822 CA GLU A 57 -14.687 3.781 -2.326 1.00 0.00 C ATOM 823 C GLU A 57 -13.361 4.522 -2.138 1.00 0.00 C ATOM 824 O GLU A 57 -12.611 4.713 -3.094 1.00 0.00 O ATOM 825 CB GLU A 57 -14.599 2.354 -1.782 1.00 0.00 C ATOM 826 CG GLU A 57 -13.677 1.493 -2.649 1.00 0.00 C ATOM 827 CD GLU A 57 -14.380 0.207 -3.088 1.00 0.00 C ATOM 828 OE1 GLU A 57 -15.118 0.214 -4.084 1.00 0.00 O ATOM 829 OE2 GLU A 57 -14.136 -0.825 -2.354 1.00 0.00 O ATOM 0 H GLU A 57 -14.364 4.155 -4.362 1.00 0.00 H new ATOM 0 HA GLU A 57 -15.457 4.304 -1.759 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -14.227 2.374 -0.758 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -15.594 1.911 -1.751 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -13.365 2.059 -3.527 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.774 1.246 -2.091 1.00 0.00 H new ATOM 837 N LYS A 58 -13.113 4.920 -0.898 1.00 0.00 N ATOM 838 CA LYS A 58 -11.891 5.636 -0.573 1.00 0.00 C ATOM 839 C LYS A 58 -10.897 4.671 0.075 1.00 0.00 C ATOM 840 O LYS A 58 -11.272 3.579 0.499 1.00 0.00 O ATOM 841 CB LYS A 58 -12.203 6.865 0.284 1.00 0.00 C ATOM 842 CG LYS A 58 -13.141 7.823 -0.453 1.00 0.00 C ATOM 843 CD LYS A 58 -13.998 8.618 0.535 1.00 0.00 C ATOM 844 CE LYS A 58 -13.358 9.972 0.849 1.00 0.00 C ATOM 845 NZ LYS A 58 -12.311 9.823 1.884 1.00 0.00 N ATOM 0 H LYS A 58 -13.737 4.760 -0.107 1.00 0.00 H new ATOM 0 HA LYS A 58 -11.420 6.018 -1.479 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -12.661 6.552 1.222 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.277 7.381 0.538 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -12.557 8.508 -1.068 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -13.785 7.260 -1.128 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -14.994 8.770 0.118 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -14.122 8.048 1.456 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -12.924 10.395 -0.057 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -14.121 10.670 1.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -12.006 10.763 2.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.693 9.287 2.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.497 9.314 1.484 1.00 0.00 H new ATOM 858 N ALA A 59 -9.648 5.109 0.133 1.00 0.00 N ATOM 859 CA ALA A 59 -8.597 4.297 0.722 1.00 0.00 C ATOM 860 C ALA A 59 -7.492 5.210 1.257 1.00 0.00 C ATOM 861 O ALA A 59 -7.349 6.346 0.808 1.00 0.00 O ATOM 862 CB ALA A 59 -8.077 3.302 -0.317 1.00 0.00 C ATOM 0 H ALA A 59 -9.340 6.016 -0.218 1.00 0.00 H new ATOM 0 HA ALA A 59 -8.984 3.720 1.562 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -7.289 2.693 0.125 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -8.893 2.658 -0.644 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -7.678 3.845 -1.174 1.00 0.00 H new ATOM 868 N SER A 60 -6.740 4.680 2.211 1.00 0.00 N ATOM 869 CA SER A 60 -5.653 5.434 2.812 1.00 0.00 C ATOM 870 C SER A 60 -4.330 4.692 2.615 1.00 0.00 C ATOM 871 O SER A 60 -4.165 3.571 3.094 1.00 0.00 O ATOM 872 CB SER A 60 -5.909 5.676 4.301 1.00 0.00 C ATOM 873 OG SER A 60 -7.140 5.101 4.732 1.00 0.00 O ATOM 0 H SER A 60 -6.862 3.738 2.582 1.00 0.00 H new ATOM 0 HA SER A 60 -5.595 6.404 2.318 1.00 0.00 H new ATOM 0 HB2 SER A 60 -5.089 5.255 4.883 1.00 0.00 H new ATOM 0 HB3 SER A 60 -5.921 6.748 4.497 1.00 0.00 H new ATOM 0 HG SER A 60 -7.266 5.276 5.688 1.00 0.00 H new ATOM 879 N PHE A 61 -3.420 5.347 1.909 1.00 0.00 N ATOM 880 CA PHE A 61 -2.116 4.763 1.643 1.00 0.00 C ATOM 881 C PHE A 61 -1.043 5.386 2.538 1.00 0.00 C ATOM 882 O PHE A 61 -0.897 6.602 2.633 1.00 0.00 O ATOM 883 CB PHE A 61 -1.782 5.065 0.181 1.00 0.00 C ATOM 884 CG PHE A 61 -2.907 4.724 -0.799 1.00 0.00 C ATOM 885 CD1 PHE A 61 -3.049 3.451 -1.254 1.00 0.00 C ATOM 886 CD2 PHE A 61 -3.764 5.694 -1.214 1.00 0.00 C ATOM 887 CE1 PHE A 61 -4.093 3.134 -2.163 1.00 0.00 C ATOM 888 CE2 PHE A 61 -4.809 5.378 -2.123 1.00 0.00 C ATOM 889 CZ PHE A 61 -4.951 4.104 -2.578 1.00 0.00 C ATOM 0 H PHE A 61 -3.560 6.277 1.513 1.00 0.00 H new ATOM 0 HA PHE A 61 -2.140 3.692 1.843 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -1.540 6.123 0.086 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -0.889 4.507 -0.099 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -2.368 2.681 -0.924 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -3.650 6.705 -0.853 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -4.206 2.123 -2.525 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -5.490 6.149 -2.453 1.00 0.00 H new ATOM 0 HZ PHE A 61 -5.745 3.863 -3.269 1.00 0.00 H new ATOM 899 N TYR A 62 -0.286 4.510 3.202 1.00 0.00 N ATOM 900 CA TYR A 62 0.774 4.939 4.093 1.00 0.00 C ATOM 901 C TYR A 62 2.055 4.184 3.773 1.00 0.00 C ATOM 902 O TYR A 62 2.020 3.145 3.117 1.00 0.00 O ATOM 903 CB TYR A 62 0.350 4.697 5.539 1.00 0.00 C ATOM 904 CG TYR A 62 -1.027 5.229 5.861 1.00 0.00 C ATOM 905 CD1 TYR A 62 -1.320 6.582 5.655 1.00 0.00 C ATOM 906 CD2 TYR A 62 -2.009 4.368 6.365 1.00 0.00 C ATOM 907 CE1 TYR A 62 -2.596 7.075 5.954 1.00 0.00 C ATOM 908 CE2 TYR A 62 -3.285 4.861 6.664 1.00 0.00 C ATOM 909 CZ TYR A 62 -3.578 6.214 6.458 1.00 0.00 C ATOM 910 OH TYR A 62 -4.821 6.695 6.750 1.00 0.00 O ATOM 0 H TYR A 62 -0.394 3.498 3.134 1.00 0.00 H new ATOM 0 HA TYR A 62 0.961 6.004 3.956 1.00 0.00 H new ATOM 0 HB2 TYR A 62 0.374 3.626 5.742 1.00 0.00 H new ATOM 0 HB3 TYR A 62 1.076 5.164 6.205 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -0.562 7.246 5.266 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -1.783 3.324 6.523 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.822 8.119 5.796 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -4.043 4.197 7.053 1.00 0.00 H new ATOM 0 HH TYR A 62 -5.382 5.967 7.089 1.00 0.00 H new ATOM 920 N TYR A 63 3.191 4.709 4.239 1.00 0.00 N ATOM 921 CA TYR A 63 4.476 4.083 3.999 1.00 0.00 C ATOM 922 C TYR A 63 5.513 4.649 4.958 1.00 0.00 C ATOM 923 O TYR A 63 5.202 5.595 5.680 1.00 0.00 O ATOM 924 CB TYR A 63 4.892 4.320 2.550 1.00 0.00 C ATOM 925 CG TYR A 63 4.496 5.678 2.023 1.00 0.00 C ATOM 926 CD1 TYR A 63 4.349 6.756 2.905 1.00 0.00 C ATOM 927 CD2 TYR A 63 4.275 5.861 0.653 1.00 0.00 C ATOM 928 CE1 TYR A 63 3.980 8.015 2.417 1.00 0.00 C ATOM 929 CE2 TYR A 63 3.907 7.120 0.165 1.00 0.00 C ATOM 930 CZ TYR A 63 3.759 8.197 1.047 1.00 0.00 C ATOM 931 OH TYR A 63 3.400 9.424 0.571 1.00 0.00 O ATOM 0 H TYR A 63 3.238 5.569 4.785 1.00 0.00 H new ATOM 0 HA TYR A 63 4.400 3.009 4.171 1.00 0.00 H new ATOM 0 HB2 TYR A 63 5.973 4.209 2.468 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.444 3.551 1.921 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.520 6.616 3.962 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.389 5.030 -0.028 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.866 8.846 3.098 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.737 7.261 -0.892 1.00 0.00 H new ATOM 0 HH TYR A 63 3.287 9.377 -0.401 1.00 0.00 H new ATOM 941 N ASN A 64 6.706 4.072 4.950 1.00 0.00 N ATOM 942 CA ASN A 64 7.767 4.536 5.827 1.00 0.00 C ATOM 943 C ASN A 64 9.032 3.715 5.568 1.00 0.00 C ATOM 944 O ASN A 64 9.026 2.803 4.743 1.00 0.00 O ATOM 945 CB ASN A 64 7.383 4.360 7.297 1.00 0.00 C ATOM 946 CG ASN A 64 6.786 5.650 7.865 1.00 0.00 C ATOM 947 OD1 ASN A 64 6.706 6.671 7.204 1.00 0.00 O ATOM 948 ND2 ASN A 64 6.374 5.545 9.125 1.00 0.00 N ATOM 0 H ASN A 64 6.961 3.287 4.350 1.00 0.00 H new ATOM 0 HA ASN A 64 7.935 5.593 5.622 1.00 0.00 H new ATOM 0 HB2 ASN A 64 6.662 3.548 7.394 1.00 0.00 H new ATOM 0 HB3 ASN A 64 8.262 4.076 7.875 1.00 0.00 H new ATOM 0 HD21 ASN A 64 5.961 6.350 9.595 1.00 0.00 H new ATOM 0 HD22 ASN A 64 6.471 4.659 9.621 1.00 0.00 H new ATOM 955 N PHE A 65 10.087 4.069 6.287 1.00 0.00 N ATOM 956 CA PHE A 65 11.356 3.377 6.145 1.00 0.00 C ATOM 957 C PHE A 65 12.175 3.463 7.435 1.00 0.00 C ATOM 958 O PHE A 65 11.992 4.383 8.231 1.00 0.00 O ATOM 959 CB PHE A 65 12.123 4.075 5.021 1.00 0.00 C ATOM 960 CG PHE A 65 11.279 5.061 4.211 1.00 0.00 C ATOM 961 CD1 PHE A 65 11.105 6.334 4.657 1.00 0.00 C ATOM 962 CD2 PHE A 65 10.703 4.665 3.044 1.00 0.00 C ATOM 963 CE1 PHE A 65 10.322 7.249 3.905 1.00 0.00 C ATOM 964 CE2 PHE A 65 9.920 5.580 2.292 1.00 0.00 C ATOM 965 CZ PHE A 65 9.746 6.853 2.739 1.00 0.00 C ATOM 0 H PHE A 65 10.089 4.827 6.970 1.00 0.00 H new ATOM 0 HA PHE A 65 11.182 2.323 5.926 1.00 0.00 H new ATOM 0 HB2 PHE A 65 12.972 4.607 5.450 1.00 0.00 H new ATOM 0 HB3 PHE A 65 12.527 3.320 4.347 1.00 0.00 H new ATOM 0 HD1 PHE A 65 11.562 6.649 5.583 1.00 0.00 H new ATOM 0 HD2 PHE A 65 10.841 3.654 2.689 1.00 0.00 H new ATOM 0 HE1 PHE A 65 10.184 8.260 4.259 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.463 5.266 1.365 1.00 0.00 H new ATOM 0 HZ PHE A 65 9.150 7.549 2.167 1.00 0.00 H new ATOM 975 N TRP A 66 13.061 2.491 7.602 1.00 0.00 N ATOM 976 CA TRP A 66 13.908 2.446 8.782 1.00 0.00 C ATOM 977 C TRP A 66 14.940 1.334 8.580 1.00 0.00 C ATOM 978 O TRP A 66 16.060 1.424 9.080 1.00 0.00 O ATOM 979 CB TRP A 66 13.072 2.263 10.050 1.00 0.00 C ATOM 980 CG TRP A 66 12.413 0.887 10.168 1.00 0.00 C ATOM 981 CD1 TRP A 66 12.961 -0.256 10.603 1.00 0.00 C ATOM 982 CD2 TRP A 66 11.051 0.554 9.825 1.00 0.00 C ATOM 983 NE1 TRP A 66 12.055 -1.297 10.567 1.00 0.00 N ATOM 984 CE2 TRP A 66 10.857 -0.789 10.079 1.00 0.00 C ATOM 985 CE3 TRP A 66 10.017 1.360 9.318 1.00 0.00 C ATOM 986 CZ2 TRP A 66 9.640 -1.443 9.856 1.00 0.00 C ATOM 987 CZ3 TRP A 66 8.806 0.691 9.101 1.00 0.00 C ATOM 988 CH2 TRP A 66 8.595 -0.659 9.351 1.00 0.00 C ATOM 0 H TRP A 66 13.210 1.729 6.940 1.00 0.00 H new ATOM 0 HA TRP A 66 14.435 3.391 8.915 1.00 0.00 H new ATOM 0 HB2 TRP A 66 13.709 2.425 10.919 1.00 0.00 H new ATOM 0 HB3 TRP A 66 12.297 3.029 10.076 1.00 0.00 H new ATOM 0 HD1 TRP A 66 13.983 -0.351 10.939 1.00 0.00 H new ATOM 0 HE1 TRP A 66 12.232 -2.262 10.847 1.00 0.00 H new ATOM 0 HE3 TRP A 66 10.146 2.412 9.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 9.513 -2.496 10.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 7.978 1.265 8.712 1.00 0.00 H new ATOM 0 HH2 TRP A 66 7.629 -1.102 9.157 1.00 0.00 H new