USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 338 hydrogens (2 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 48 SER OG : rot 13:sc= 0.385 USER MOD Set 1.2: A 50 GLN :FLIP amide:sc= 0.176 F(o=-2.8,f=0.56) USER MOD Set 2.1: A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 32 GLN :FLIP amide:sc= 0.433 F(o=-1.3,f=0.43) USER MOD Set 3.1: A 6 ASN : amide:sc= -0.813 K(o=-1.1,f=-3.1) USER MOD Set 3.2: A 29 GLN :FLIP amide:sc= -0.248 F(o=-3.1,f=-1.1) USER MOD Set 4.1: A 28 HIS : no HD1:sc= -1 X(o=-1.3,f=-1.8) USER MOD Set 4.2: A 31 TYR OH : rot 165:sc= -0.345 USER MOD Single : A 1 TYR N :NH3+ 158:sc= -0.308 (180deg=-0.523) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.651 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 136:sc= 1.1 USER MOD Single : A 24 GLN : amide:sc= -0.495 X(o=-0.49,f=-0.06) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 150:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.64 K(o=-1.6,f=-2.4!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -7.542 2.389 12.946 1.00 13.33 N1+ ATOM 2 CA TYR A 1 -6.335 1.782 13.491 1.00 64.41 C ATOM 3 C TYR A 1 -5.142 2.018 12.568 1.00 21.02 C ATOM 4 O TYR A 1 -5.308 2.268 11.375 1.00 45.14 O ATOM 5 CB TYR A 1 -6.542 0.281 13.701 1.00 41.44 C ATOM 6 CG TYR A 1 -6.490 -0.522 12.421 1.00 60.03 C ATOM 7 CD1 TYR A 1 -7.384 -0.276 11.386 1.00 11.43 C ATOM 8 CD2 TYR A 1 -5.545 -1.527 12.245 1.00 14.54 C ATOM 9 CE1 TYR A 1 -7.340 -1.008 10.215 1.00 54.13 C ATOM 10 CE2 TYR A 1 -5.493 -2.262 11.077 1.00 12.33 C ATOM 11 CZ TYR A 1 -6.393 -1.999 10.065 1.00 71.42 C ATOM 12 OH TYR A 1 -6.346 -2.730 8.901 1.00 61.02 O ATOM 0 H1 TYR A 1 -8.379 1.927 13.356 1.00 13.33 H new ATOM 0 H2 TYR A 1 -7.557 3.402 13.180 1.00 13.33 H new ATOM 0 H3 TYR A 1 -7.553 2.272 11.913 1.00 13.33 H new ATOM 0 HA TYR A 1 -6.126 2.251 14.453 1.00 64.41 H new ATOM 0 HB2 TYR A 1 -5.778 -0.090 14.384 1.00 41.44 H new ATOM 0 HB3 TYR A 1 -7.506 0.120 14.182 1.00 41.44 H new ATOM 0 HD1 TYR A 1 -8.126 0.501 11.499 1.00 11.43 H new ATOM 0 HD2 TYR A 1 -4.840 -1.736 13.035 1.00 14.54 H new ATOM 0 HE1 TYR A 1 -8.044 -0.805 9.421 1.00 54.13 H new ATOM 0 HE2 TYR A 1 -4.752 -3.038 10.956 1.00 12.33 H new ATOM 0 HH TYR A 1 -5.621 -3.387 8.956 1.00 61.02 H new ATOM 21 N ARG A 2 -3.942 1.935 13.132 1.00 43.24 N ATOM 22 CA ARG A 2 -2.720 2.141 12.361 1.00 15.23 C ATOM 23 C ARG A 2 -2.676 1.207 11.156 1.00 65.42 C ATOM 24 O ARG A 2 -3.539 0.344 10.995 1.00 22.40 O ATOM 25 CB ARG A 2 -1.492 1.912 13.243 1.00 64.22 C ATOM 26 CG ARG A 2 -1.106 0.449 13.383 1.00 34.14 C ATOM 27 CD ARG A 2 -2.224 -0.364 14.018 1.00 50.22 C ATOM 28 NE ARG A 2 -1.717 -1.536 14.725 1.00 43.05 N ATOM 29 CZ ARG A 2 -1.084 -1.475 15.890 1.00 0.15 C ATOM 30 NH1 ARG A 2 -0.884 -0.304 16.479 1.00 3.31 N ATOM 31 NH2 ARG A 2 -0.651 -2.586 16.471 1.00 34.51 N ATOM 0 H ARG A 2 -3.789 1.727 14.119 1.00 43.24 H new ATOM 0 HA ARG A 2 -2.714 3.170 12.002 1.00 15.23 H new ATOM 0 HB2 ARG A 2 -0.649 2.463 12.827 1.00 64.22 H new ATOM 0 HB3 ARG A 2 -1.685 2.324 14.233 1.00 64.22 H new ATOM 0 HG2 ARG A 2 -0.869 0.039 12.401 1.00 34.14 H new ATOM 0 HG3 ARG A 2 -0.204 0.366 13.990 1.00 34.14 H new ATOM 0 HD2 ARG A 2 -2.780 0.266 14.713 1.00 50.22 H new ATOM 0 HD3 ARG A 2 -2.924 -0.682 13.246 1.00 50.22 H new ATOM 0 HE ARG A 2 -1.857 -2.453 14.300 1.00 43.05 H new ATOM 0 HH11 ARG A 2 -1.217 0.553 16.037 1.00 3.31 H new ATOM 0 HH12 ARG A 2 -0.397 -0.260 17.374 1.00 3.31 H new ATOM 0 HH21 ARG A 2 -0.804 -3.489 16.022 1.00 34.51 H new ATOM 0 HH22 ARG A 2 -0.165 -2.537 17.366 1.00 34.51 H new ATOM 42 N GLN A 3 -1.664 1.386 10.312 1.00 55.31 N ATOM 43 CA GLN A 3 -1.508 0.560 9.121 1.00 50.21 C ATOM 44 C GLN A 3 -0.249 0.947 8.351 1.00 11.21 C ATOM 45 O GLN A 3 0.409 1.934 8.676 1.00 44.41 O ATOM 46 CB GLN A 3 -2.734 0.695 8.216 1.00 14.01 C ATOM 47 CG GLN A 3 -3.194 2.131 8.025 1.00 40.30 C ATOM 48 CD GLN A 3 -4.095 2.300 6.818 1.00 44.22 C ATOM 49 OE1 GLN A 3 -3.829 3.123 5.941 1.00 63.42 O ATOM 50 NE2 GLN A 3 -5.167 1.520 6.765 1.00 55.15 N ATOM 0 H GLN A 3 -0.941 2.095 10.431 1.00 55.31 H new ATOM 0 HA GLN A 3 -1.413 -0.478 9.440 1.00 50.21 H new ATOM 0 HB2 GLN A 3 -2.505 0.263 7.242 1.00 14.01 H new ATOM 0 HB3 GLN A 3 -3.553 0.113 8.639 1.00 14.01 H new ATOM 0 HG2 GLN A 3 -3.725 2.460 8.918 1.00 40.30 H new ATOM 0 HG3 GLN A 3 -2.322 2.776 7.916 1.00 40.30 H new ATOM 0 HE21 GLN A 3 -5.349 0.852 7.514 1.00 55.15 H new ATOM 0 HE22 GLN A 3 -5.809 1.589 5.975 1.00 55.15 H new ATOM 57 N SER A 4 0.079 0.161 7.330 1.00 24.05 N ATOM 58 CA SER A 4 1.263 0.419 6.518 1.00 54.52 C ATOM 59 C SER A 4 1.184 -0.332 5.192 1.00 24.32 C ATOM 60 O SER A 4 0.389 -1.258 5.037 1.00 2.23 O ATOM 61 CB SER A 4 2.526 0.010 7.275 1.00 64.11 C ATOM 62 OG SER A 4 3.660 0.710 6.791 1.00 52.25 O ATOM 0 H SER A 4 -0.458 -0.659 7.046 1.00 24.05 H new ATOM 0 HA SER A 4 1.305 1.488 6.309 1.00 54.52 H new ATOM 0 HB2 SER A 4 2.397 0.211 8.339 1.00 64.11 H new ATOM 0 HB3 SER A 4 2.685 -1.063 7.170 1.00 64.11 H new ATOM 0 HG SER A 4 4.455 0.432 7.293 1.00 52.25 H new ATOM 67 N MET A 5 2.016 0.075 4.239 1.00 64.43 N ATOM 68 CA MET A 5 2.042 -0.560 2.926 1.00 24.30 C ATOM 69 C MET A 5 3.052 -1.704 2.896 1.00 44.44 C ATOM 70 O MET A 5 2.679 -2.875 2.919 1.00 12.40 O ATOM 71 CB MET A 5 2.386 0.468 1.846 1.00 31.53 C ATOM 72 CG MET A 5 1.187 1.273 1.371 1.00 74.13 C ATOM 73 SD MET A 5 1.639 2.563 0.196 1.00 4.20 S ATOM 74 CE MET A 5 0.794 3.976 0.904 1.00 52.12 C ATOM 0 H MET A 5 2.680 0.841 4.351 1.00 64.43 H new ATOM 0 HA MET A 5 1.051 -0.968 2.727 1.00 24.30 H new ATOM 0 HB2 MET A 5 3.142 1.151 2.233 1.00 31.53 H new ATOM 0 HB3 MET A 5 2.829 -0.047 0.993 1.00 31.53 H new ATOM 0 HG2 MET A 5 0.464 0.602 0.907 1.00 74.13 H new ATOM 0 HG3 MET A 5 0.695 1.727 2.231 1.00 74.13 H new ATOM 0 HE1 MET A 5 0.978 4.856 0.288 1.00 52.12 H new ATOM 0 HE2 MET A 5 -0.277 3.777 0.943 1.00 52.12 H new ATOM 0 HE3 MET A 5 1.167 4.155 1.913 1.00 52.12 H new ATOM 82 N ASN A 6 4.334 -1.354 2.844 1.00 31.33 N ATOM 83 CA ASN A 6 5.397 -2.351 2.809 1.00 31.31 C ATOM 84 C ASN A 6 6.758 -1.705 3.049 1.00 2.30 C ATOM 85 O ASN A 6 6.857 -0.491 3.229 1.00 32.12 O ATOM 86 CB ASN A 6 5.396 -3.082 1.465 1.00 64.15 C ATOM 87 CG ASN A 6 5.026 -2.169 0.312 1.00 54.00 C ATOM 88 OD1 ASN A 6 4.043 -2.408 -0.392 1.00 63.44 O ATOM 89 ND2 ASN A 6 5.812 -1.118 0.113 1.00 53.23 N ATOM 0 H ASN A 6 4.661 -0.388 2.825 1.00 31.33 H new ATOM 0 HA ASN A 6 5.211 -3.071 3.606 1.00 31.31 H new ATOM 0 HB2 ASN A 6 6.383 -3.508 1.285 1.00 64.15 H new ATOM 0 HB3 ASN A 6 4.692 -3.914 1.507 1.00 64.15 H new ATOM 0 HD21 ASN A 6 5.613 -0.469 -0.648 1.00 53.23 H new ATOM 0 HD22 ASN A 6 6.615 -0.960 0.721 1.00 53.23 H new ATOM 95 N ASN A 7 7.805 -2.523 3.048 1.00 14.03 N ATOM 96 CA ASN A 7 9.160 -2.031 3.265 1.00 32.45 C ATOM 97 C ASN A 7 10.187 -2.970 2.638 1.00 21.45 C ATOM 98 O ASN A 7 11.259 -3.198 3.199 1.00 3.22 O ATOM 99 CB ASN A 7 9.437 -1.881 4.762 1.00 30.22 C ATOM 100 CG ASN A 7 10.503 -0.842 5.052 1.00 22.42 C ATOM 101 OD1 ASN A 7 11.673 -1.175 5.243 1.00 5.23 O ATOM 102 ND2 ASN A 7 10.102 0.424 5.085 1.00 31.50 N ATOM 0 H ASN A 7 7.741 -3.530 2.899 1.00 14.03 H new ATOM 0 HA ASN A 7 9.246 -1.055 2.787 1.00 32.45 H new ATOM 0 HB2 ASN A 7 8.515 -1.604 5.273 1.00 30.22 H new ATOM 0 HB3 ASN A 7 9.751 -2.842 5.169 1.00 30.22 H new ATOM 0 HD21 ASN A 7 10.774 1.167 5.275 1.00 31.50 H new ATOM 0 HD22 ASN A 7 9.122 0.653 4.921 1.00 31.50 H new ATOM 108 N PHE A 8 9.850 -3.513 1.474 1.00 64.34 N ATOM 109 CA PHE A 8 10.742 -4.428 0.770 1.00 20.24 C ATOM 110 C PHE A 8 10.457 -4.421 -0.729 1.00 10.52 C ATOM 111 O PHE A 8 9.630 -3.646 -1.210 1.00 32.54 O ATOM 112 CB PHE A 8 10.590 -5.847 1.322 1.00 2.02 C ATOM 113 CG PHE A 8 9.165 -6.240 1.581 1.00 13.35 C ATOM 114 CD1 PHE A 8 8.238 -6.253 0.551 1.00 31.53 C ATOM 115 CD2 PHE A 8 8.750 -6.597 2.855 1.00 51.31 C ATOM 116 CE1 PHE A 8 6.925 -6.615 0.785 1.00 14.33 C ATOM 117 CE2 PHE A 8 7.438 -6.960 3.094 1.00 24.25 C ATOM 118 CZ PHE A 8 6.524 -6.968 2.059 1.00 5.15 C ATOM 0 H PHE A 8 8.966 -3.336 0.997 1.00 64.34 H new ATOM 0 HA PHE A 8 11.766 -4.091 0.929 1.00 20.24 H new ATOM 0 HB2 PHE A 8 11.030 -6.552 0.617 1.00 2.02 H new ATOM 0 HB3 PHE A 8 11.156 -5.930 2.250 1.00 2.02 H new ATOM 0 HD1 PHE A 8 8.545 -5.977 -0.447 1.00 31.53 H new ATOM 0 HD2 PHE A 8 9.460 -6.591 3.669 1.00 51.31 H new ATOM 0 HE1 PHE A 8 6.213 -6.622 -0.027 1.00 14.33 H new ATOM 0 HE2 PHE A 8 7.128 -7.237 4.091 1.00 24.25 H new ATOM 0 HZ PHE A 8 5.498 -7.250 2.245 1.00 5.15 H new ATOM 127 N GLN A 9 11.149 -5.287 -1.461 1.00 70.05 N ATOM 128 CA GLN A 9 10.971 -5.379 -2.905 1.00 64.54 C ATOM 129 C GLN A 9 9.603 -5.958 -3.250 1.00 42.32 C ATOM 130 O GLN A 9 8.911 -5.456 -4.134 1.00 15.33 O ATOM 131 CB GLN A 9 12.074 -6.243 -3.522 1.00 72.20 C ATOM 132 CG GLN A 9 12.170 -7.632 -2.913 1.00 62.00 C ATOM 133 CD GLN A 9 13.599 -8.130 -2.818 1.00 74.02 C ATOM 134 OE1 GLN A 9 14.062 -8.886 -3.673 1.00 50.25 O ATOM 135 NE2 GLN A 9 14.305 -7.709 -1.777 1.00 2.42 N ATOM 0 H GLN A 9 11.838 -5.935 -1.078 1.00 70.05 H new ATOM 0 HA GLN A 9 11.033 -4.372 -3.318 1.00 64.54 H new ATOM 0 HB2 GLN A 9 11.895 -6.336 -4.593 1.00 72.20 H new ATOM 0 HB3 GLN A 9 13.031 -5.736 -3.402 1.00 72.20 H new ATOM 0 HG2 GLN A 9 11.727 -7.619 -1.917 1.00 62.00 H new ATOM 0 HG3 GLN A 9 11.585 -8.329 -3.513 1.00 62.00 H new ATOM 0 HE21 GLN A 9 13.881 -7.083 -1.093 1.00 2.42 H new ATOM 0 HE22 GLN A 9 15.272 -8.011 -1.661 1.00 2.42 H new ATOM 142 N GLY A 10 9.220 -7.018 -2.545 1.00 30.22 N ATOM 143 CA GLY A 10 7.936 -7.648 -2.791 1.00 3.31 C ATOM 144 C GLY A 10 7.933 -9.120 -2.429 1.00 50.04 C ATOM 145 O GLY A 10 8.037 -9.982 -3.303 1.00 54.24 O ATOM 0 H GLY A 10 9.776 -7.452 -1.808 1.00 30.22 H new ATOM 0 HA2 GLY A 10 7.166 -7.134 -2.215 1.00 3.31 H new ATOM 0 HA3 GLY A 10 7.675 -7.535 -3.843 1.00 3.31 H new ATOM 149 N LEU A 11 7.817 -9.410 -1.138 1.00 61.42 N ATOM 150 CA LEU A 11 7.803 -10.789 -0.663 1.00 30.14 C ATOM 151 C LEU A 11 6.441 -11.149 -0.078 1.00 73.42 C ATOM 152 O LEU A 11 5.877 -12.198 -0.392 1.00 71.32 O ATOM 153 CB LEU A 11 8.893 -10.997 0.390 1.00 22.13 C ATOM 154 CG LEU A 11 9.191 -9.800 1.294 1.00 41.12 C ATOM 155 CD1 LEU A 11 9.390 -10.252 2.732 1.00 34.21 C ATOM 156 CD2 LEU A 11 10.417 -9.048 0.795 1.00 24.34 C ATOM 0 H LEU A 11 7.731 -8.709 -0.402 1.00 61.42 H new ATOM 0 HA LEU A 11 7.998 -11.443 -1.513 1.00 30.14 H new ATOM 0 HB2 LEU A 11 8.606 -11.839 1.019 1.00 22.13 H new ATOM 0 HB3 LEU A 11 9.814 -11.279 -0.120 1.00 22.13 H new ATOM 0 HG LEU A 11 8.336 -9.124 1.263 1.00 41.12 H new ATOM 0 HD11 LEU A 11 9.601 -9.386 3.360 1.00 34.21 H new ATOM 0 HD12 LEU A 11 8.485 -10.746 3.087 1.00 34.21 H new ATOM 0 HD13 LEU A 11 10.227 -10.949 2.782 1.00 34.21 H new ATOM 0 HD21 LEU A 11 10.615 -8.199 1.450 1.00 24.34 H new ATOM 0 HD22 LEU A 11 11.279 -9.716 0.796 1.00 24.34 H new ATOM 0 HD23 LEU A 11 10.237 -8.690 -0.219 1.00 24.34 H new ATOM 167 N ARG A 12 5.917 -10.273 0.773 1.00 55.14 N ATOM 168 CA ARG A 12 4.620 -10.499 1.400 1.00 41.33 C ATOM 169 C ARG A 12 3.503 -9.847 0.590 1.00 64.33 C ATOM 170 O ARG A 12 2.347 -9.828 1.012 1.00 43.24 O ATOM 171 CB ARG A 12 4.618 -9.947 2.827 1.00 35.41 C ATOM 172 CG ARG A 12 5.898 -10.237 3.595 1.00 53.35 C ATOM 173 CD ARG A 12 5.656 -10.254 5.096 1.00 52.53 C ATOM 174 NE ARG A 12 6.860 -10.608 5.840 1.00 34.31 N ATOM 175 CZ ARG A 12 6.997 -10.422 7.148 1.00 32.44 C ATOM 176 NH1 ARG A 12 6.009 -9.887 7.852 1.00 72.21 N ATOM 177 NH2 ARG A 12 8.125 -10.771 7.754 1.00 12.54 N ATOM 0 H ARG A 12 6.370 -9.400 1.044 1.00 55.14 H new ATOM 0 HA ARG A 12 4.442 -11.574 1.432 1.00 41.33 H new ATOM 0 HB2 ARG A 12 4.463 -8.869 2.790 1.00 35.41 H new ATOM 0 HB3 ARG A 12 3.774 -10.372 3.371 1.00 35.41 H new ATOM 0 HG2 ARG A 12 6.303 -11.199 3.280 1.00 53.35 H new ATOM 0 HG3 ARG A 12 6.647 -9.482 3.355 1.00 53.35 H new ATOM 0 HD2 ARG A 12 5.306 -9.273 5.418 1.00 52.53 H new ATOM 0 HD3 ARG A 12 4.864 -10.966 5.327 1.00 52.53 H new ATOM 0 HE ARG A 12 7.639 -11.021 5.328 1.00 34.31 H new ATOM 0 HH11 ARG A 12 5.141 -9.617 7.389 1.00 72.21 H new ATOM 0 HH12 ARG A 12 6.117 -9.745 8.856 1.00 72.21 H new ATOM 0 HH21 ARG A 12 8.887 -11.182 7.215 1.00 12.54 H new ATOM 0 HH22 ARG A 12 8.230 -10.628 8.758 1.00 12.54 H new ATOM 188 N SER A 13 3.858 -9.315 -0.576 1.00 12.34 N ATOM 189 CA SER A 13 2.886 -8.660 -1.444 1.00 45.32 C ATOM 190 C SER A 13 1.681 -9.562 -1.689 1.00 3.53 C ATOM 191 O SER A 13 0.534 -9.121 -1.602 1.00 71.24 O ATOM 192 CB SER A 13 3.535 -8.283 -2.777 1.00 42.42 C ATOM 193 OG SER A 13 3.051 -9.099 -3.829 1.00 12.10 O ATOM 0 H SER A 13 4.810 -9.325 -0.941 1.00 12.34 H new ATOM 0 HA SER A 13 2.543 -7.754 -0.945 1.00 45.32 H new ATOM 0 HB2 SER A 13 3.331 -7.236 -3.001 1.00 42.42 H new ATOM 0 HB3 SER A 13 4.617 -8.387 -2.700 1.00 42.42 H new ATOM 0 HG SER A 13 3.480 -8.837 -4.670 1.00 12.10 H new ATOM 198 N PHE A 14 1.949 -10.826 -1.994 1.00 52.25 N ATOM 199 CA PHE A 14 0.886 -11.792 -2.254 1.00 10.45 C ATOM 200 C PHE A 14 0.242 -12.253 -0.950 1.00 14.24 C ATOM 201 O PHE A 14 -0.873 -11.852 -0.620 1.00 24.25 O ATOM 202 CB PHE A 14 1.438 -12.997 -3.018 1.00 11.40 C ATOM 203 CG PHE A 14 0.493 -14.163 -3.061 1.00 2.14 C ATOM 204 CD1 PHE A 14 -0.453 -14.269 -4.067 1.00 43.32 C ATOM 205 CD2 PHE A 14 0.552 -15.155 -2.095 1.00 12.35 C ATOM 206 CE1 PHE A 14 -1.324 -15.341 -4.108 1.00 53.14 C ATOM 207 CE2 PHE A 14 -0.317 -16.229 -2.130 1.00 41.13 C ATOM 208 CZ PHE A 14 -1.254 -16.323 -3.140 1.00 55.51 C ATOM 0 H PHE A 14 2.892 -11.207 -2.068 1.00 52.25 H new ATOM 0 HA PHE A 14 0.125 -11.304 -2.863 1.00 10.45 H new ATOM 0 HB2 PHE A 14 1.674 -12.693 -4.038 1.00 11.40 H new ATOM 0 HB3 PHE A 14 2.373 -13.314 -2.555 1.00 11.40 H new ATOM 0 HD1 PHE A 14 -0.511 -13.505 -4.828 1.00 43.32 H new ATOM 0 HD2 PHE A 14 1.286 -15.088 -1.305 1.00 12.35 H new ATOM 0 HE1 PHE A 14 -2.059 -15.411 -4.896 1.00 53.14 H new ATOM 0 HE2 PHE A 14 -0.263 -16.993 -1.369 1.00 41.13 H new ATOM 0 HZ PHE A 14 -1.931 -17.164 -3.173 1.00 55.51 H new ATOM 217 N GLY A 15 0.953 -13.102 -0.213 1.00 51.21 N ATOM 218 CA GLY A 15 0.435 -13.606 1.046 1.00 51.21 C ATOM 219 C GLY A 15 -0.639 -14.658 0.851 1.00 51.02 C ATOM 220 O GLY A 15 -0.452 -15.820 1.213 1.00 32.42 O ATOM 0 H GLY A 15 1.878 -13.450 -0.465 1.00 51.21 H new ATOM 0 HA2 GLY A 15 1.253 -14.030 1.628 1.00 51.21 H new ATOM 0 HA3 GLY A 15 0.027 -12.778 1.625 1.00 51.21 H new ATOM 224 N CYS A 16 -1.767 -14.251 0.278 1.00 33.11 N ATOM 225 CA CYS A 16 -2.876 -15.167 0.038 1.00 22.04 C ATOM 226 C CYS A 16 -3.354 -15.074 -1.408 1.00 24.02 C ATOM 227 O CYS A 16 -3.035 -14.119 -2.118 1.00 34.20 O ATOM 228 CB CYS A 16 -4.033 -14.860 0.991 1.00 53.53 C ATOM 229 SG CYS A 16 -3.510 -14.390 2.670 1.00 45.32 S ATOM 0 H CYS A 16 -1.937 -13.293 -0.029 1.00 33.11 H new ATOM 0 HA CYS A 16 -2.524 -16.182 0.221 1.00 22.04 H new ATOM 0 HB2 CYS A 16 -4.632 -14.053 0.570 1.00 53.53 H new ATOM 0 HB3 CYS A 16 -4.679 -15.736 1.055 1.00 53.53 H new ATOM 233 N ARG A 17 -4.121 -16.071 -1.838 1.00 0.22 N ATOM 234 CA ARG A 17 -4.642 -16.102 -3.199 1.00 33.43 C ATOM 235 C ARG A 17 -5.863 -15.197 -3.334 1.00 22.24 C ATOM 236 O ARG A 17 -6.057 -14.546 -4.362 1.00 70.51 O ATOM 237 CB ARG A 17 -5.009 -17.534 -3.594 1.00 63.20 C ATOM 238 CG ARG A 17 -4.656 -17.877 -5.032 1.00 33.40 C ATOM 239 CD ARG A 17 -5.368 -16.962 -6.015 1.00 13.41 C ATOM 240 NE ARG A 17 -5.593 -17.610 -7.304 1.00 71.12 N ATOM 241 CZ ARG A 17 -4.664 -17.708 -8.248 1.00 30.41 C ATOM 242 NH1 ARG A 17 -3.454 -17.204 -8.048 1.00 10.42 N ATOM 243 NH2 ARG A 17 -4.944 -18.314 -9.395 1.00 61.05 N ATOM 0 H ARG A 17 -4.395 -16.868 -1.263 1.00 0.22 H new ATOM 0 HA ARG A 17 -3.864 -15.735 -3.868 1.00 33.43 H new ATOM 0 HB2 ARG A 17 -4.498 -18.228 -2.927 1.00 63.20 H new ATOM 0 HB3 ARG A 17 -6.079 -17.680 -3.446 1.00 63.20 H new ATOM 0 HG2 ARG A 17 -3.578 -17.795 -5.172 1.00 33.40 H new ATOM 0 HG3 ARG A 17 -4.926 -18.913 -5.237 1.00 33.40 H new ATOM 0 HD2 ARG A 17 -6.324 -16.652 -5.594 1.00 13.41 H new ATOM 0 HD3 ARG A 17 -4.777 -16.058 -6.162 1.00 13.41 H new ATOM 0 HE ARG A 17 -6.513 -18.009 -7.489 1.00 71.12 H new ATOM 0 HH11 ARG A 17 -3.234 -16.739 -7.167 1.00 10.42 H new ATOM 0 HH12 ARG A 17 -2.743 -17.281 -8.775 1.00 10.42 H new ATOM 0 HH21 ARG A 17 -5.873 -18.705 -9.552 1.00 61.05 H new ATOM 0 HH22 ARG A 17 -4.230 -18.389 -10.120 1.00 61.05 H new ATOM 254 N PHE A 18 -6.684 -15.160 -2.290 1.00 15.04 N ATOM 255 CA PHE A 18 -7.888 -14.336 -2.293 1.00 12.02 C ATOM 256 C PHE A 18 -8.401 -14.117 -0.872 1.00 71.43 C ATOM 257 O PHE A 18 -8.248 -14.978 -0.006 1.00 4.41 O ATOM 258 CB PHE A 18 -8.978 -14.990 -3.145 1.00 73.45 C ATOM 259 CG PHE A 18 -8.905 -14.621 -4.599 1.00 5.30 C ATOM 260 CD1 PHE A 18 -8.882 -13.291 -4.988 1.00 51.22 C ATOM 261 CD2 PHE A 18 -8.858 -15.602 -5.576 1.00 0.42 C ATOM 262 CE1 PHE A 18 -8.814 -12.946 -6.326 1.00 31.32 C ATOM 263 CE2 PHE A 18 -8.791 -15.263 -6.915 1.00 20.45 C ATOM 264 CZ PHE A 18 -8.769 -13.935 -7.289 1.00 54.24 C ATOM 0 H PHE A 18 -6.538 -15.691 -1.431 1.00 15.04 H new ATOM 0 HA PHE A 18 -7.633 -13.367 -2.722 1.00 12.02 H new ATOM 0 HB2 PHE A 18 -8.902 -16.073 -3.049 1.00 73.45 H new ATOM 0 HB3 PHE A 18 -9.954 -14.703 -2.754 1.00 73.45 H new ATOM 0 HD1 PHE A 18 -8.918 -12.515 -4.238 1.00 51.22 H new ATOM 0 HD2 PHE A 18 -8.874 -16.643 -5.289 1.00 0.42 H new ATOM 0 HE1 PHE A 18 -8.796 -11.906 -6.617 1.00 31.32 H new ATOM 0 HE2 PHE A 18 -8.756 -16.037 -7.667 1.00 20.45 H new ATOM 0 HZ PHE A 18 -8.717 -13.669 -8.334 1.00 54.24 H new ATOM 273 N GLY A 19 -9.010 -12.958 -0.641 1.00 61.54 N ATOM 274 CA GLY A 19 -9.535 -12.645 0.675 1.00 62.41 C ATOM 275 C GLY A 19 -9.148 -11.255 1.138 1.00 2.21 C ATOM 276 O GLY A 19 -9.561 -10.257 0.546 1.00 13.13 O ATOM 0 H GLY A 19 -9.149 -12.230 -1.342 1.00 61.54 H new ATOM 0 HA2 GLY A 19 -10.622 -12.730 0.659 1.00 62.41 H new ATOM 0 HA3 GLY A 19 -9.169 -13.379 1.393 1.00 62.41 H new ATOM 280 N THR A 20 -8.353 -11.187 2.203 1.00 72.54 N ATOM 281 CA THR A 20 -7.913 -9.908 2.747 1.00 73.23 C ATOM 282 C THR A 20 -6.471 -9.610 2.352 1.00 32.34 C ATOM 283 O THR A 20 -6.023 -8.465 2.416 1.00 54.24 O ATOM 284 CB THR A 20 -8.029 -9.883 4.282 1.00 20.02 C ATOM 285 OG1 THR A 20 -7.335 -11.002 4.846 1.00 51.44 O ATOM 286 CG2 THR A 20 -9.487 -9.913 4.716 1.00 23.41 C ATOM 0 H THR A 20 -8.001 -12.002 2.705 1.00 72.54 H new ATOM 0 HA THR A 20 -8.567 -9.143 2.328 1.00 73.23 H new ATOM 0 HB THR A 20 -7.578 -8.958 4.642 1.00 20.02 H new ATOM 0 HG1 THR A 20 -7.413 -10.977 5.823 1.00 51.44 H new ATOM 0 HG21 THR A 20 -9.543 -9.895 5.804 1.00 23.41 H new ATOM 0 HG22 THR A 20 -10.005 -9.044 4.311 1.00 23.41 H new ATOM 0 HG23 THR A 20 -9.959 -10.822 4.344 1.00 23.41 H new ATOM 294 N CYS A 21 -5.748 -10.647 1.943 1.00 64.00 N ATOM 295 CA CYS A 21 -4.356 -10.497 1.537 1.00 51.32 C ATOM 296 C CYS A 21 -4.124 -11.101 0.155 1.00 24.24 C ATOM 297 O CYS A 21 -3.480 -12.142 0.020 1.00 64.22 O ATOM 298 CB CYS A 21 -3.430 -11.161 2.558 1.00 42.11 C ATOM 299 SG CYS A 21 -4.093 -12.700 3.272 1.00 72.22 S ATOM 0 H CYS A 21 -6.104 -11.601 1.884 1.00 64.00 H new ATOM 0 HA CYS A 21 -4.130 -9.432 1.491 1.00 51.32 H new ATOM 0 HB2 CYS A 21 -2.475 -11.377 2.080 1.00 42.11 H new ATOM 0 HB3 CYS A 21 -3.230 -10.455 3.364 1.00 42.11 H new ATOM 303 N THR A 22 -4.653 -10.440 -0.870 1.00 3.13 N ATOM 304 CA THR A 22 -4.504 -10.911 -2.241 1.00 41.11 C ATOM 305 C THR A 22 -3.920 -9.824 -3.136 1.00 23.54 C ATOM 306 O THR A 22 -3.603 -8.728 -2.673 1.00 20.32 O ATOM 307 CB THR A 22 -5.853 -11.371 -2.826 1.00 1.10 C ATOM 308 OG1 THR A 22 -5.643 -12.050 -4.069 1.00 23.23 O ATOM 309 CG2 THR A 22 -6.782 -10.186 -3.042 1.00 25.25 C ATOM 0 H THR A 22 -5.188 -9.577 -0.776 1.00 3.13 H new ATOM 0 HA THR A 22 -3.820 -11.759 -2.211 1.00 41.11 H new ATOM 0 HB THR A 22 -6.318 -12.053 -2.114 1.00 1.10 H new ATOM 0 HG1 THR A 22 -6.192 -12.861 -4.095 1.00 23.23 H new ATOM 0 HG21 THR A 22 -7.728 -10.536 -3.456 1.00 25.25 H new ATOM 0 HG22 THR A 22 -6.964 -9.688 -2.090 1.00 25.25 H new ATOM 0 HG23 THR A 22 -6.320 -9.483 -3.736 1.00 25.25 H new ATOM 317 N VAL A 23 -3.778 -10.135 -4.420 1.00 51.55 N ATOM 318 CA VAL A 23 -3.233 -9.183 -5.381 1.00 53.00 C ATOM 319 C VAL A 23 -4.063 -7.905 -5.421 1.00 1.12 C ATOM 320 O VAL A 23 -3.538 -6.820 -5.671 1.00 63.25 O ATOM 321 CB VAL A 23 -3.173 -9.786 -6.798 1.00 32.54 C ATOM 322 CG1 VAL A 23 -2.494 -11.148 -6.769 1.00 5.21 C ATOM 323 CG2 VAL A 23 -4.569 -9.890 -7.391 1.00 52.11 C ATOM 0 H VAL A 23 -4.033 -11.038 -4.819 1.00 51.55 H new ATOM 0 HA VAL A 23 -2.221 -8.946 -5.051 1.00 53.00 H new ATOM 0 HB VAL A 23 -2.582 -9.125 -7.432 1.00 32.54 H new ATOM 0 HG11 VAL A 23 -2.460 -11.559 -7.778 1.00 5.21 H new ATOM 0 HG12 VAL A 23 -1.479 -11.040 -6.387 1.00 5.21 H new ATOM 0 HG13 VAL A 23 -3.056 -11.821 -6.121 1.00 5.21 H new ATOM 0 HG21 VAL A 23 -4.508 -10.318 -8.392 1.00 52.11 H new ATOM 0 HG22 VAL A 23 -5.186 -10.530 -6.760 1.00 52.11 H new ATOM 0 HG23 VAL A 23 -5.015 -8.897 -7.447 1.00 52.11 H new ATOM 333 N GLN A 24 -5.361 -8.040 -5.171 1.00 74.34 N ATOM 334 CA GLN A 24 -6.264 -6.896 -5.179 1.00 14.32 C ATOM 335 C GLN A 24 -5.940 -5.940 -4.035 1.00 43.34 C ATOM 336 O GLN A 24 -5.618 -4.772 -4.261 1.00 64.44 O ATOM 337 CB GLN A 24 -7.716 -7.364 -5.070 1.00 10.12 C ATOM 338 CG GLN A 24 -8.385 -7.588 -6.417 1.00 10.21 C ATOM 339 CD GLN A 24 -9.563 -8.539 -6.332 1.00 62.33 C ATOM 340 OE1 GLN A 24 -10.659 -8.232 -6.800 1.00 1.15 O ATOM 341 NE2 GLN A 24 -9.341 -9.704 -5.734 1.00 22.01 N ATOM 0 H GLN A 24 -5.811 -8.931 -4.960 1.00 74.34 H new ATOM 0 HA GLN A 24 -6.130 -6.366 -6.122 1.00 14.32 H new ATOM 0 HB2 GLN A 24 -7.748 -8.292 -4.499 1.00 10.12 H new ATOM 0 HB3 GLN A 24 -8.287 -6.624 -4.509 1.00 10.12 H new ATOM 0 HG2 GLN A 24 -8.723 -6.631 -6.814 1.00 10.21 H new ATOM 0 HG3 GLN A 24 -7.653 -7.984 -7.121 1.00 10.21 H new ATOM 0 HE21 GLN A 24 -8.416 -9.917 -5.360 1.00 22.01 H new ATOM 0 HE22 GLN A 24 -10.095 -10.385 -5.649 1.00 22.01 H new ATOM 348 N LYS A 25 -6.025 -6.440 -2.809 1.00 34.14 N ATOM 349 CA LYS A 25 -5.740 -5.632 -1.629 1.00 51.30 C ATOM 350 C LYS A 25 -4.335 -5.043 -1.701 1.00 2.42 C ATOM 351 O LYS A 25 -4.051 -4.014 -1.086 1.00 4.24 O ATOM 352 CB LYS A 25 -5.887 -6.475 -0.360 1.00 53.41 C ATOM 353 CG LYS A 25 -7.317 -6.568 0.145 1.00 72.41 C ATOM 354 CD LYS A 25 -8.251 -7.112 -0.922 1.00 60.34 C ATOM 355 CE LYS A 25 -9.640 -7.383 -0.363 1.00 23.30 C ATOM 356 NZ LYS A 25 -10.487 -6.159 -0.369 1.00 14.11 N1+ ATOM 0 H LYS A 25 -6.290 -7.404 -2.605 1.00 34.14 H new ATOM 0 HA LYS A 25 -6.458 -4.813 -1.598 1.00 51.30 H new ATOM 0 HB2 LYS A 25 -5.513 -7.480 -0.556 1.00 53.41 H new ATOM 0 HB3 LYS A 25 -5.260 -6.049 0.424 1.00 53.41 H new ATOM 0 HG2 LYS A 25 -7.352 -7.212 1.023 1.00 72.41 H new ATOM 0 HG3 LYS A 25 -7.658 -5.581 0.459 1.00 72.41 H new ATOM 0 HD2 LYS A 25 -8.321 -6.399 -1.743 1.00 60.34 H new ATOM 0 HD3 LYS A 25 -7.838 -8.033 -1.334 1.00 60.34 H new ATOM 0 HE2 LYS A 25 -10.123 -8.162 -0.952 1.00 23.30 H new ATOM 0 HE3 LYS A 25 -9.554 -7.761 0.656 1.00 23.30 H new ATOM 0 HZ1 LYS A 25 -11.425 -6.384 0.019 1.00 14.11 H new ATOM 0 HZ2 LYS A 25 -10.039 -5.424 0.214 1.00 14.11 H new ATOM 0 HZ3 LYS A 25 -10.590 -5.813 -1.344 1.00 14.11 H new ATOM 366 N LEU A 26 -3.462 -5.699 -2.456 1.00 5.41 N ATOM 367 CA LEU A 26 -2.086 -5.238 -2.610 1.00 0.34 C ATOM 368 C LEU A 26 -1.995 -4.134 -3.659 1.00 41.01 C ATOM 369 O LEU A 26 -1.533 -3.030 -3.374 1.00 1.04 O ATOM 370 CB LEU A 26 -1.177 -6.405 -3.001 1.00 5.43 C ATOM 371 CG LEU A 26 0.255 -6.038 -3.394 1.00 14.41 C ATOM 372 CD1 LEU A 26 1.081 -5.716 -2.159 1.00 71.44 C ATOM 373 CD2 LEU A 26 0.894 -7.167 -4.189 1.00 24.24 C ATOM 0 H LEU A 26 -3.681 -6.551 -2.971 1.00 5.41 H new ATOM 0 HA LEU A 26 -1.756 -4.833 -1.654 1.00 0.34 H new ATOM 0 HB2 LEU A 26 -1.135 -7.103 -2.165 1.00 5.43 H new ATOM 0 HB3 LEU A 26 -1.637 -6.934 -3.835 1.00 5.43 H new ATOM 0 HG LEU A 26 0.224 -5.150 -4.025 1.00 14.41 H new ATOM 0 HD11 LEU A 26 2.097 -5.457 -2.458 1.00 71.44 H new ATOM 0 HD12 LEU A 26 0.633 -4.875 -1.631 1.00 71.44 H new ATOM 0 HD13 LEU A 26 1.107 -6.585 -1.502 1.00 71.44 H new ATOM 0 HD21 LEU A 26 1.912 -6.890 -4.461 1.00 24.24 H new ATOM 0 HD22 LEU A 26 0.914 -8.073 -3.583 1.00 24.24 H new ATOM 0 HD23 LEU A 26 0.314 -7.349 -5.094 1.00 24.24 H new ATOM 384 N ALA A 27 -2.440 -4.440 -4.873 1.00 15.10 N ATOM 385 CA ALA A 27 -2.413 -3.473 -5.963 1.00 14.02 C ATOM 386 C ALA A 27 -3.066 -2.159 -5.547 1.00 72.22 C ATOM 387 O ALA A 27 -2.773 -1.104 -6.110 1.00 54.03 O ATOM 388 CB ALA A 27 -3.106 -4.044 -7.192 1.00 12.52 C ATOM 0 H ALA A 27 -2.824 -5.350 -5.126 1.00 15.10 H new ATOM 0 HA ALA A 27 -1.371 -3.268 -6.209 1.00 14.02 H new ATOM 0 HB1 ALA A 27 -3.079 -3.311 -7.999 1.00 12.52 H new ATOM 0 HB2 ALA A 27 -2.594 -4.952 -7.509 1.00 12.52 H new ATOM 0 HB3 ALA A 27 -4.143 -4.278 -6.949 1.00 12.52 H new ATOM 394 N HIS A 28 -3.952 -2.230 -4.560 1.00 1.14 N ATOM 395 CA HIS A 28 -4.647 -1.045 -4.068 1.00 51.33 C ATOM 396 C HIS A 28 -3.655 0.062 -3.725 1.00 34.01 C ATOM 397 O HIS A 28 -3.986 1.245 -3.790 1.00 11.41 O ATOM 398 CB HIS A 28 -5.487 -1.393 -2.839 1.00 71.14 C ATOM 399 CG HIS A 28 -6.746 -2.135 -3.166 1.00 54.32 C ATOM 400 ND1 HIS A 28 -7.574 -2.674 -2.203 1.00 73.40 N ATOM 401 CD2 HIS A 28 -7.320 -2.426 -4.358 1.00 24.20 C ATOM 402 CE1 HIS A 28 -8.600 -3.265 -2.788 1.00 70.12 C ATOM 403 NE2 HIS A 28 -8.470 -3.129 -4.096 1.00 23.33 N ATOM 0 H HIS A 28 -4.206 -3.096 -4.084 1.00 1.14 H new ATOM 0 HA HIS A 28 -5.306 -0.686 -4.858 1.00 51.33 H new ATOM 0 HB2 HIS A 28 -4.887 -1.995 -2.157 1.00 71.14 H new ATOM 0 HB3 HIS A 28 -5.743 -0.474 -2.312 1.00 71.14 H new ATOM 0 HD2 HIS A 28 -6.943 -2.155 -5.333 1.00 24.20 H new ATOM 0 HE1 HIS A 28 -9.408 -3.773 -2.283 1.00 70.12 H new ATOM 0 HE2 HIS A 28 -9.118 -3.488 -4.797 1.00 23.33 H new ATOM 410 N GLN A 29 -2.439 -0.331 -3.358 1.00 14.03 N ATOM 411 CA GLN A 29 -1.401 0.629 -3.002 1.00 14.12 C ATOM 412 C GLN A 29 -0.411 0.808 -4.147 1.00 43.42 C ATOM 413 O GLN A 29 0.318 1.799 -4.201 1.00 31.40 O ATOM 414 CB GLN A 29 -0.665 0.171 -1.742 1.00 0.24 C ATOM 415 CG GLN A 29 0.095 -1.134 -1.920 1.00 55.04 C ATOM 416 CD GLN A 29 1.361 -1.191 -1.091 1.00 23.02 C ATOM 417 OE1 GLN A 29 1.264 -1.770 0.100 1.00 3.53 O flip ATOM 418 NE2 GLN A 29 2.417 -0.719 -1.515 1.00 60.33 N flip ATOM 0 H GLN A 29 -2.149 -1.307 -3.300 1.00 14.03 H new ATOM 0 HA GLN A 29 -1.879 1.589 -2.806 1.00 14.12 H new ATOM 0 HB2 GLN A 29 0.034 0.950 -1.437 1.00 0.24 H new ATOM 0 HB3 GLN A 29 -1.386 0.054 -0.933 1.00 0.24 H new ATOM 0 HG2 GLN A 29 -0.552 -1.967 -1.645 1.00 55.04 H new ATOM 0 HG3 GLN A 29 0.349 -1.261 -2.972 1.00 55.04 H new ATOM 0 HE21 GLN A 29 2.447 -0.283 -2.437 1.00 60.33 H new ATOM 0 HE22 GLN A 29 3.261 -0.764 -0.945 1.00 60.33 H new ATOM 425 N ILE A 30 -0.390 -0.155 -5.062 1.00 32.02 N ATOM 426 CA ILE A 30 0.511 -0.102 -6.207 1.00 34.03 C ATOM 427 C ILE A 30 0.349 1.206 -6.973 1.00 70.21 C ATOM 428 O ILE A 30 1.307 1.721 -7.551 1.00 32.13 O ATOM 429 CB ILE A 30 0.269 -1.281 -7.169 1.00 14.21 C ATOM 430 CG1 ILE A 30 1.130 -2.480 -6.768 1.00 65.32 C ATOM 431 CG2 ILE A 30 0.565 -0.864 -8.602 1.00 31.34 C ATOM 432 CD1 ILE A 30 1.119 -2.763 -5.282 1.00 14.23 C ATOM 0 H ILE A 30 -0.987 -0.982 -5.033 1.00 32.02 H new ATOM 0 HA ILE A 30 1.526 -0.167 -5.814 1.00 34.03 H new ATOM 0 HB ILE A 30 -0.779 -1.574 -7.106 1.00 14.21 H new ATOM 0 HG12 ILE A 30 0.778 -3.364 -7.300 1.00 65.32 H new ATOM 0 HG13 ILE A 30 2.157 -2.303 -7.088 1.00 65.32 H new ATOM 0 HG21 ILE A 30 0.390 -1.707 -9.270 1.00 31.34 H new ATOM 0 HG22 ILE A 30 -0.087 -0.037 -8.882 1.00 31.34 H new ATOM 0 HG23 ILE A 30 1.605 -0.548 -8.682 1.00 31.34 H new ATOM 0 HD11 ILE A 30 1.751 -3.626 -5.071 1.00 14.23 H new ATOM 0 HD12 ILE A 30 1.499 -1.895 -4.743 1.00 14.23 H new ATOM 0 HD13 ILE A 30 0.099 -2.972 -4.959 1.00 14.23 H new ATOM 443 N TYR A 31 -0.867 1.739 -6.972 1.00 22.10 N ATOM 444 CA TYR A 31 -1.154 2.988 -7.668 1.00 2.43 C ATOM 445 C TYR A 31 -1.354 4.130 -6.677 1.00 1.34 C ATOM 446 O TYR A 31 -1.893 5.181 -7.024 1.00 64.24 O ATOM 447 CB TYR A 31 -2.400 2.834 -8.543 1.00 13.04 C ATOM 448 CG TYR A 31 -3.599 2.291 -7.799 1.00 4.24 C ATOM 449 CD1 TYR A 31 -4.389 3.122 -7.014 1.00 12.52 C ATOM 450 CD2 TYR A 31 -3.941 0.947 -7.880 1.00 34.34 C ATOM 451 CE1 TYR A 31 -5.485 2.631 -6.332 1.00 72.50 C ATOM 452 CE2 TYR A 31 -5.037 0.446 -7.202 1.00 42.33 C ATOM 453 CZ TYR A 31 -5.805 1.292 -6.429 1.00 12.30 C ATOM 454 OH TYR A 31 -6.896 0.798 -5.752 1.00 12.44 O ATOM 0 H TYR A 31 -1.670 1.326 -6.497 1.00 22.10 H new ATOM 0 HA TYR A 31 -0.300 3.226 -8.302 1.00 2.43 H new ATOM 0 HB2 TYR A 31 -2.656 3.804 -8.970 1.00 13.04 H new ATOM 0 HB3 TYR A 31 -2.169 2.170 -9.376 1.00 13.04 H new ATOM 0 HD1 TYR A 31 -4.142 4.170 -6.936 1.00 12.52 H new ATOM 0 HD2 TYR A 31 -3.340 0.282 -8.483 1.00 34.34 H new ATOM 0 HE1 TYR A 31 -6.088 3.291 -5.726 1.00 72.50 H new ATOM 0 HE2 TYR A 31 -5.290 -0.601 -7.277 1.00 42.33 H new ATOM 0 HH TYR A 31 -7.127 -0.086 -6.105 1.00 12.44 H new ATOM 463 N GLN A 32 -0.915 3.916 -5.441 1.00 24.34 N ATOM 464 CA GLN A 32 -1.045 4.927 -4.398 1.00 62.42 C ATOM 465 C GLN A 32 0.249 5.720 -4.244 1.00 60.12 C ATOM 466 O GLN A 32 0.229 6.899 -3.888 1.00 33.43 O ATOM 467 CB GLN A 32 -1.417 4.272 -3.067 1.00 2.32 C ATOM 468 CG GLN A 32 -2.912 4.063 -2.889 1.00 14.34 C ATOM 469 CD GLN A 32 -3.259 3.425 -1.558 1.00 43.15 C ATOM 470 OE1 GLN A 32 -2.690 3.956 -0.482 1.00 53.24 O flip ATOM 471 NE2 GLN A 32 -4.028 2.466 -1.497 1.00 15.04 N flip ATOM 0 H GLN A 32 -0.466 3.052 -5.137 1.00 24.34 H new ATOM 0 HA GLN A 32 -1.838 5.615 -4.691 1.00 62.42 H new ATOM 0 HB2 GLN A 32 -0.912 3.309 -2.992 1.00 2.32 H new ATOM 0 HB3 GLN A 32 -1.045 4.891 -2.250 1.00 2.32 H new ATOM 0 HG2 GLN A 32 -3.421 5.023 -2.971 1.00 14.34 H new ATOM 0 HG3 GLN A 32 -3.286 3.434 -3.697 1.00 14.34 H new ATOM 0 HE21 GLN A 32 -4.443 2.090 -2.350 1.00 15.04 H new ATOM 0 HE22 GLN A 32 -4.251 2.047 -0.594 1.00 15.04 H new ATOM 478 N PHE A 33 1.374 5.065 -4.514 1.00 14.12 N ATOM 479 CA PHE A 33 2.678 5.708 -4.404 1.00 40.41 C ATOM 480 C PHE A 33 3.088 6.336 -5.733 1.00 2.33 C ATOM 481 O PHE A 33 4.005 7.157 -5.789 1.00 32.23 O ATOM 482 CB PHE A 33 3.735 4.694 -3.958 1.00 14.40 C ATOM 483 CG PHE A 33 4.113 3.713 -5.031 1.00 1.14 C ATOM 484 CD1 PHE A 33 5.117 4.012 -5.938 1.00 43.31 C ATOM 485 CD2 PHE A 33 3.467 2.492 -5.131 1.00 2.42 C ATOM 486 CE1 PHE A 33 5.467 3.112 -6.926 1.00 70.44 C ATOM 487 CE2 PHE A 33 3.814 1.587 -6.117 1.00 13.01 C ATOM 488 CZ PHE A 33 4.815 1.897 -7.015 1.00 24.34 C ATOM 0 H PHE A 33 1.408 4.090 -4.810 1.00 14.12 H new ATOM 0 HA PHE A 33 2.604 6.498 -3.656 1.00 40.41 H new ATOM 0 HB2 PHE A 33 4.628 5.230 -3.635 1.00 14.40 H new ATOM 0 HB3 PHE A 33 3.361 4.148 -3.092 1.00 14.40 H new ATOM 0 HD1 PHE A 33 5.632 4.959 -5.872 1.00 43.31 H new ATOM 0 HD2 PHE A 33 2.683 2.244 -4.431 1.00 2.42 H new ATOM 0 HE1 PHE A 33 6.250 3.358 -7.628 1.00 70.44 H new ATOM 0 HE2 PHE A 33 3.302 0.638 -6.184 1.00 13.01 H new ATOM 0 HZ PHE A 33 5.088 1.191 -7.786 1.00 24.34 H new ATOM 497 N THR A 34 2.403 5.945 -6.802 1.00 72.14 N ATOM 498 CA THR A 34 2.696 6.466 -8.131 1.00 51.42 C ATOM 499 C THR A 34 1.494 7.206 -8.709 1.00 75.31 C ATOM 500 O THR A 34 1.633 8.290 -9.275 1.00 64.23 O ATOM 501 CB THR A 34 3.106 5.341 -9.100 1.00 33.44 C ATOM 502 OG1 THR A 34 3.086 5.823 -10.447 1.00 65.43 O ATOM 503 CG2 THR A 34 2.172 4.148 -8.968 1.00 60.43 C ATOM 0 H THR A 34 1.640 5.268 -6.773 1.00 72.14 H new ATOM 0 HA THR A 34 3.529 7.160 -8.020 1.00 51.42 H new ATOM 0 HB THR A 34 4.116 5.021 -8.845 1.00 33.44 H new ATOM 0 HG1 THR A 34 3.755 5.342 -10.977 1.00 65.43 H new ATOM 0 HG21 THR A 34 2.481 3.366 -9.662 1.00 60.43 H new ATOM 0 HG22 THR A 34 2.213 3.765 -7.948 1.00 60.43 H new ATOM 0 HG23 THR A 34 1.153 4.457 -9.199 1.00 60.43 H new ATOM 511 N ASP A 35 0.315 6.612 -8.563 1.00 31.11 N ATOM 512 CA ASP A 35 -0.913 7.215 -9.069 1.00 54.05 C ATOM 513 C ASP A 35 -0.828 7.437 -10.576 1.00 52.24 C ATOM 514 O ASP A 35 -0.264 8.428 -11.038 1.00 45.30 O ATOM 515 CB ASP A 35 -1.184 8.543 -8.361 1.00 30.22 C ATOM 516 CG ASP A 35 -2.377 9.276 -8.940 1.00 41.23 C ATOM 517 OD1 ASP A 35 -3.457 8.659 -9.049 1.00 63.42 O ATOM 518 OD2 ASP A 35 -2.232 10.467 -9.286 1.00 63.11 O ATOM 0 H ASP A 35 0.183 5.714 -8.098 1.00 31.11 H new ATOM 0 HA ASP A 35 -1.736 6.529 -8.866 1.00 54.05 H new ATOM 0 HB2 ASP A 35 -1.355 8.357 -7.301 1.00 30.22 H new ATOM 0 HB3 ASP A 35 -0.301 9.177 -8.435 1.00 30.22 H new ATOM 522 N LYS A 36 -1.392 6.505 -11.338 1.00 43.42 N ATOM 523 CA LYS A 36 -1.381 6.598 -12.793 1.00 71.24 C ATOM 524 C LYS A 36 -2.780 6.881 -13.331 1.00 51.10 C ATOM 525 O LYS A 36 -3.063 7.983 -13.803 1.00 30.42 O ATOM 526 CB LYS A 36 -0.841 5.302 -13.403 1.00 74.34 C ATOM 527 CG LYS A 36 0.547 4.930 -12.910 1.00 14.10 C ATOM 528 CD LYS A 36 0.540 3.600 -12.177 1.00 32.13 C ATOM 529 CE LYS A 36 1.931 2.987 -12.120 1.00 11.00 C ATOM 530 NZ LYS A 36 2.234 2.187 -13.339 1.00 70.22 N1+ ATOM 0 H LYS A 36 -1.862 5.677 -10.972 1.00 43.42 H new ATOM 0 HA LYS A 36 -0.729 7.425 -13.074 1.00 71.24 H new ATOM 0 HB2 LYS A 36 -1.529 4.488 -13.174 1.00 74.34 H new ATOM 0 HB3 LYS A 36 -0.817 5.403 -14.488 1.00 74.34 H new ATOM 0 HG2 LYS A 36 1.232 4.877 -13.756 1.00 14.10 H new ATOM 0 HG3 LYS A 36 0.920 5.710 -12.246 1.00 14.10 H new ATOM 0 HD2 LYS A 36 0.163 3.744 -11.164 1.00 32.13 H new ATOM 0 HD3 LYS A 36 -0.142 2.912 -12.677 1.00 32.13 H new ATOM 0 HE2 LYS A 36 2.673 3.778 -12.011 1.00 11.00 H new ATOM 0 HE3 LYS A 36 2.012 2.351 -11.239 1.00 11.00 H new ATOM 0 HZ1 LYS A 36 3.190 1.786 -13.262 1.00 70.22 H new ATOM 0 HZ2 LYS A 36 1.542 1.416 -13.429 1.00 70.22 H new ATOM 0 HZ3 LYS A 36 2.182 2.799 -14.178 1.00 70.22 H new ATOM 540 N ASP A 37 -3.651 5.881 -13.256 1.00 62.43 N ATOM 541 CA ASP A 37 -5.021 6.023 -13.733 1.00 73.11 C ATOM 542 C ASP A 37 -5.681 7.259 -13.128 1.00 55.52 C ATOM 543 O ASP A 37 -5.527 7.540 -11.940 1.00 5.14 O ATOM 544 CB ASP A 37 -5.836 4.775 -13.389 1.00 21.11 C ATOM 545 CG ASP A 37 -5.696 3.686 -14.434 1.00 62.13 C ATOM 546 OD1 ASP A 37 -5.720 4.012 -15.640 1.00 1.14 O ATOM 547 OD2 ASP A 37 -5.559 2.507 -14.047 1.00 73.30 O ATOM 0 H ASP A 37 -3.432 4.963 -12.869 1.00 62.43 H new ATOM 0 HA ASP A 37 -4.992 6.141 -14.816 1.00 73.11 H new ATOM 0 HB2 ASP A 37 -5.514 4.390 -12.422 1.00 21.11 H new ATOM 0 HB3 ASP A 37 -6.887 5.047 -13.290 1.00 21.11 H new ATOM 551 N LYS A 38 -6.416 7.994 -13.955 1.00 52.34 N ATOM 552 CA LYS A 38 -7.101 9.200 -13.504 1.00 12.33 C ATOM 553 C LYS A 38 -8.277 8.852 -12.597 1.00 72.44 C ATOM 554 O LYS A 38 -9.014 7.900 -12.859 1.00 23.21 O ATOM 555 CB LYS A 38 -7.592 10.012 -14.705 1.00 2.11 C ATOM 556 CG LYS A 38 -7.289 11.497 -14.600 1.00 51.41 C ATOM 557 CD LYS A 38 -8.466 12.268 -14.027 1.00 74.12 C ATOM 558 CE LYS A 38 -8.175 12.768 -12.621 1.00 1.03 C ATOM 559 NZ LYS A 38 -8.743 14.124 -12.386 1.00 13.43 N1+ ATOM 0 H LYS A 38 -6.553 7.776 -14.942 1.00 52.34 H new ATOM 0 HA LYS A 38 -6.391 9.799 -12.934 1.00 12.33 H new ATOM 0 HB2 LYS A 38 -7.132 9.619 -15.611 1.00 2.11 H new ATOM 0 HB3 LYS A 38 -8.668 9.876 -14.809 1.00 2.11 H new ATOM 0 HG2 LYS A 38 -6.413 11.647 -13.969 1.00 51.41 H new ATOM 0 HG3 LYS A 38 -7.042 11.889 -15.586 1.00 51.41 H new ATOM 0 HD2 LYS A 38 -8.698 13.114 -14.674 1.00 74.12 H new ATOM 0 HD3 LYS A 38 -9.348 11.628 -14.011 1.00 74.12 H new ATOM 0 HE2 LYS A 38 -8.590 12.070 -11.894 1.00 1.03 H new ATOM 0 HE3 LYS A 38 -7.097 12.793 -12.460 1.00 1.03 H new ATOM 0 HZ1 LYS A 38 -8.523 14.429 -11.416 1.00 13.43 H new ATOM 0 HZ2 LYS A 38 -8.329 14.796 -13.063 1.00 13.43 H new ATOM 0 HZ3 LYS A 38 -9.775 14.095 -12.514 1.00 13.43 H new ATOM 569 N ASP A 39 -8.448 9.629 -11.533 1.00 54.34 N ATOM 570 CA ASP A 39 -9.537 9.404 -10.590 1.00 15.04 C ATOM 571 C ASP A 39 -10.889 9.466 -11.295 1.00 12.04 C ATOM 572 O ASP A 39 -11.717 8.567 -11.152 1.00 64.44 O ATOM 573 CB ASP A 39 -9.486 10.437 -9.464 1.00 11.23 C ATOM 574 CG ASP A 39 -10.118 9.928 -8.183 1.00 43.21 C ATOM 575 OD1 ASP A 39 -10.760 8.858 -8.222 1.00 64.34 O ATOM 576 OD2 ASP A 39 -9.972 10.602 -7.141 1.00 61.42 O ATOM 0 H ASP A 39 -7.847 10.420 -11.302 1.00 54.34 H new ATOM 0 HA ASP A 39 -9.416 8.408 -10.164 1.00 15.04 H new ATOM 0 HB2 ASP A 39 -8.448 10.709 -9.271 1.00 11.23 H new ATOM 0 HB3 ASP A 39 -9.999 11.344 -9.783 1.00 11.23 H new ATOM 580 N ASN A 40 -11.106 10.536 -12.053 1.00 73.32 N ATOM 581 CA ASN A 40 -12.358 10.717 -12.779 1.00 12.03 C ATOM 582 C ASN A 40 -13.555 10.550 -11.848 1.00 71.11 C ATOM 583 O ASN A 40 -14.617 10.085 -12.262 1.00 53.32 O ATOM 584 CB ASN A 40 -12.452 9.718 -13.933 1.00 43.34 C ATOM 585 CG ASN A 40 -11.384 9.949 -14.986 1.00 13.42 C ATOM 586 OD1 ASN A 40 -11.101 11.087 -15.361 1.00 1.34 O ATOM 587 ND2 ASN A 40 -10.785 8.866 -15.468 1.00 31.21 N ATOM 0 H ASN A 40 -10.432 11.290 -12.180 1.00 73.32 H new ATOM 0 HA ASN A 40 -12.372 11.729 -13.182 1.00 12.03 H new ATOM 0 HB2 ASN A 40 -12.359 8.705 -13.542 1.00 43.34 H new ATOM 0 HB3 ASN A 40 -13.436 9.792 -14.395 1.00 43.34 H new ATOM 0 HD21 ASN A 40 -10.059 8.958 -16.178 1.00 31.21 H new ATOM 0 HD22 ASN A 40 -11.051 7.942 -15.128 1.00 31.21 H new ATOM 593 N VAL A 41 -13.376 10.931 -10.587 1.00 62.51 N ATOM 594 CA VAL A 41 -14.441 10.825 -9.597 1.00 22.21 C ATOM 595 C VAL A 41 -15.251 12.113 -9.522 1.00 41.33 C ATOM 596 O VAL A 41 -14.720 13.205 -9.721 1.00 53.23 O ATOM 597 CB VAL A 41 -13.878 10.503 -8.200 1.00 32.32 C ATOM 598 CG1 VAL A 41 -12.945 11.608 -7.732 1.00 63.53 C ATOM 599 CG2 VAL A 41 -15.011 10.293 -7.206 1.00 42.11 C ATOM 0 H VAL A 41 -12.503 11.316 -10.227 1.00 62.51 H new ATOM 0 HA VAL A 41 -15.090 10.009 -9.916 1.00 22.21 H new ATOM 0 HB VAL A 41 -13.303 9.579 -8.263 1.00 32.32 H new ATOM 0 HG11 VAL A 41 -12.557 11.362 -6.743 1.00 63.53 H new ATOM 0 HG12 VAL A 41 -12.116 11.705 -8.433 1.00 63.53 H new ATOM 0 HG13 VAL A 41 -13.492 12.550 -7.684 1.00 63.53 H new ATOM 0 HG21 VAL A 41 -14.596 10.066 -6.224 1.00 42.11 H new ATOM 0 HG22 VAL A 41 -15.614 11.199 -7.145 1.00 42.11 H new ATOM 0 HG23 VAL A 41 -15.636 9.463 -7.536 1.00 42.11 H new ATOM 609 N ALA A 42 -16.542 11.978 -9.232 1.00 44.24 N ATOM 610 CA ALA A 42 -17.426 13.132 -9.128 1.00 40.23 C ATOM 611 C ALA A 42 -17.177 13.899 -7.834 1.00 11.41 C ATOM 612 O ALA A 42 -16.608 13.379 -6.875 1.00 73.41 O ATOM 613 CB ALA A 42 -18.880 12.692 -9.212 1.00 42.42 C ATOM 0 H ALA A 42 -16.998 11.081 -9.065 1.00 44.24 H new ATOM 0 HA ALA A 42 -17.211 13.800 -9.962 1.00 40.23 H new ATOM 0 HB1 ALA A 42 -19.529 13.564 -9.133 1.00 42.42 H new ATOM 0 HB2 ALA A 42 -19.055 12.195 -10.166 1.00 42.42 H new ATOM 0 HB3 ALA A 42 -19.099 12.002 -8.397 1.00 42.42 H new ATOM 619 N PRO A 43 -17.614 15.167 -7.803 1.00 63.13 N ATOM 620 CA PRO A 43 -17.449 16.033 -6.632 1.00 42.13 C ATOM 621 C PRO A 43 -18.327 15.600 -5.463 1.00 43.04 C ATOM 622 O PRO A 43 -17.920 15.683 -4.304 1.00 43.20 O ATOM 623 CB PRO A 43 -17.882 17.409 -7.144 1.00 65.41 C ATOM 624 CG PRO A 43 -18.807 17.118 -8.275 1.00 3.30 C ATOM 625 CD PRO A 43 -18.301 15.853 -8.910 1.00 3.23 C ATOM 0 HA PRO A 43 -16.430 16.008 -6.247 1.00 42.13 H new ATOM 0 HB2 PRO A 43 -18.380 17.983 -6.363 1.00 65.41 H new ATOM 0 HB3 PRO A 43 -17.025 17.996 -7.474 1.00 65.41 H new ATOM 0 HG2 PRO A 43 -19.830 16.994 -7.920 1.00 3.30 H new ATOM 0 HG3 PRO A 43 -18.816 17.938 -8.993 1.00 3.30 H new ATOM 0 HD2 PRO A 43 -19.116 15.251 -9.312 1.00 3.23 H new ATOM 0 HD3 PRO A 43 -17.622 16.062 -9.737 1.00 3.23 H new ATOM 630 N ARG A 44 -19.533 15.137 -5.775 1.00 14.01 N ATOM 631 CA ARG A 44 -20.469 14.691 -4.750 1.00 31.34 C ATOM 632 C ARG A 44 -19.929 13.468 -4.015 1.00 3.12 C ATOM 633 O ARG A 44 -20.274 13.223 -2.859 1.00 4.03 O ATOM 634 CB ARG A 44 -21.826 14.365 -5.375 1.00 51.50 C ATOM 635 CG ARG A 44 -22.994 14.534 -4.418 1.00 51.43 C ATOM 636 CD ARG A 44 -23.366 13.219 -3.753 1.00 21.33 C ATOM 637 NE ARG A 44 -24.327 12.457 -4.546 1.00 73.11 N ATOM 638 CZ ARG A 44 -25.607 12.790 -4.668 1.00 60.42 C ATOM 639 NH1 ARG A 44 -26.077 13.866 -4.052 1.00 60.21 N ATOM 640 NH2 ARG A 44 -26.420 12.046 -5.408 1.00 24.02 N ATOM 0 H ARG A 44 -19.885 15.061 -6.729 1.00 14.01 H new ATOM 0 HA ARG A 44 -20.593 15.500 -4.031 1.00 31.34 H new ATOM 0 HB2 ARG A 44 -21.981 15.008 -6.241 1.00 51.50 H new ATOM 0 HB3 ARG A 44 -21.811 13.338 -5.739 1.00 51.50 H new ATOM 0 HG2 ARG A 44 -22.737 15.269 -3.655 1.00 51.43 H new ATOM 0 HG3 ARG A 44 -23.855 14.925 -4.959 1.00 51.43 H new ATOM 0 HD2 ARG A 44 -22.467 12.622 -3.602 1.00 21.33 H new ATOM 0 HD3 ARG A 44 -23.786 13.418 -2.767 1.00 21.33 H new ATOM 0 HE ARG A 44 -23.997 11.624 -5.033 1.00 73.11 H new ATOM 0 HH11 ARG A 44 -25.455 14.440 -3.483 1.00 60.21 H new ATOM 0 HH12 ARG A 44 -27.060 14.120 -4.147 1.00 60.21 H new ATOM 0 HH21 ARG A 44 -26.062 11.218 -5.884 1.00 24.02 H new ATOM 0 HH22 ARG A 44 -27.403 12.303 -5.501 1.00 24.02 H new ATOM 651 N SER A 45 -19.079 12.703 -4.694 1.00 71.14 N ATOM 652 CA SER A 45 -18.495 11.503 -4.108 1.00 22.44 C ATOM 653 C SER A 45 -16.992 11.675 -3.904 1.00 71.54 C ATOM 654 O SER A 45 -16.214 11.616 -4.856 1.00 72.34 O ATOM 655 CB SER A 45 -18.765 10.290 -5.000 1.00 22.02 C ATOM 656 OG SER A 45 -20.012 10.412 -5.663 1.00 44.11 O ATOM 0 H SER A 45 -18.780 12.894 -5.650 1.00 71.14 H new ATOM 0 HA SER A 45 -18.960 11.340 -3.136 1.00 22.44 H new ATOM 0 HB2 SER A 45 -17.967 10.191 -5.735 1.00 22.02 H new ATOM 0 HB3 SER A 45 -18.758 9.382 -4.397 1.00 22.02 H new ATOM 0 HG SER A 45 -20.160 9.625 -6.228 1.00 44.11 H new ATOM 661 N LYS A 46 -16.591 11.887 -2.656 1.00 33.43 N ATOM 662 CA LYS A 46 -15.182 12.066 -2.324 1.00 52.43 C ATOM 663 C LYS A 46 -14.697 10.958 -1.395 1.00 10.44 C ATOM 664 O LYS A 46 -13.818 11.176 -0.561 1.00 44.20 O ATOM 665 CB LYS A 46 -14.962 13.431 -1.667 1.00 75.42 C ATOM 666 CG LYS A 46 -14.878 14.577 -2.660 1.00 43.21 C ATOM 667 CD LYS A 46 -13.500 14.667 -3.292 1.00 45.24 C ATOM 668 CE LYS A 46 -12.528 15.433 -2.407 1.00 30.33 C ATOM 669 NZ LYS A 46 -11.303 15.839 -3.148 1.00 64.04 N1+ ATOM 0 H LYS A 46 -17.222 11.939 -1.856 1.00 33.43 H new ATOM 0 HA LYS A 46 -14.607 12.018 -3.249 1.00 52.43 H new ATOM 0 HB2 LYS A 46 -15.777 13.625 -0.969 1.00 75.42 H new ATOM 0 HB3 LYS A 46 -14.043 13.400 -1.082 1.00 75.42 H new ATOM 0 HG2 LYS A 46 -15.628 14.440 -3.439 1.00 43.21 H new ATOM 0 HG3 LYS A 46 -15.110 15.515 -2.155 1.00 43.21 H new ATOM 0 HD2 LYS A 46 -13.115 13.663 -3.472 1.00 45.24 H new ATOM 0 HD3 LYS A 46 -13.575 15.159 -4.262 1.00 45.24 H new ATOM 0 HE2 LYS A 46 -13.021 16.319 -2.009 1.00 30.33 H new ATOM 0 HE3 LYS A 46 -12.248 14.814 -1.555 1.00 30.33 H new ATOM 0 HZ1 LYS A 46 -10.667 16.358 -2.509 1.00 64.04 H new ATOM 0 HZ2 LYS A 46 -10.818 14.992 -3.507 1.00 64.04 H new ATOM 0 HZ3 LYS A 46 -11.567 16.451 -3.946 1.00 64.04 H new ATOM 679 N ILE A 47 -15.275 9.771 -1.545 1.00 1.11 N ATOM 680 CA ILE A 47 -14.898 8.630 -0.720 1.00 54.23 C ATOM 681 C ILE A 47 -14.206 7.555 -1.552 1.00 3.40 C ATOM 682 O ILE A 47 -14.300 7.549 -2.778 1.00 74.13 O ATOM 683 CB ILE A 47 -16.124 8.010 -0.022 1.00 3.41 C ATOM 684 CG1 ILE A 47 -17.121 9.104 0.371 1.00 64.35 C ATOM 685 CG2 ILE A 47 -15.693 7.216 1.202 1.00 65.23 C ATOM 686 CD1 ILE A 47 -16.527 10.171 1.263 1.00 64.22 C ATOM 0 H ILE A 47 -16.005 9.574 -2.229 1.00 1.11 H new ATOM 0 HA ILE A 47 -14.208 9.003 0.037 1.00 54.23 H new ATOM 0 HB ILE A 47 -16.614 7.329 -0.718 1.00 3.41 H new ATOM 0 HG12 ILE A 47 -17.509 9.573 -0.533 1.00 64.35 H new ATOM 0 HG13 ILE A 47 -17.968 8.646 0.881 1.00 64.35 H new ATOM 0 HG21 ILE A 47 -16.571 6.785 1.683 1.00 65.23 H new ATOM 0 HG22 ILE A 47 -15.017 6.417 0.898 1.00 65.23 H new ATOM 0 HG23 ILE A 47 -15.182 7.876 1.903 1.00 65.23 H new ATOM 0 HD11 ILE A 47 -17.290 10.912 1.501 1.00 64.22 H new ATOM 0 HD12 ILE A 47 -16.164 9.715 2.184 1.00 64.22 H new ATOM 0 HD13 ILE A 47 -15.698 10.656 0.748 1.00 64.22 H new ATOM 697 N SER A 48 -13.509 6.648 -0.874 1.00 54.34 N ATOM 698 CA SER A 48 -12.797 5.570 -1.551 1.00 15.11 C ATOM 699 C SER A 48 -12.504 4.425 -0.586 1.00 63.35 C ATOM 700 O SER A 48 -11.371 4.224 -0.147 1.00 3.23 O ATOM 701 CB SER A 48 -11.492 6.091 -2.154 1.00 51.01 C ATOM 702 OG SER A 48 -11.018 5.224 -3.170 1.00 45.11 O ATOM 0 H SER A 48 -13.422 6.638 0.142 1.00 54.34 H new ATOM 0 HA SER A 48 -13.433 5.194 -2.352 1.00 15.11 H new ATOM 0 HB2 SER A 48 -11.651 7.087 -2.567 1.00 51.01 H new ATOM 0 HB3 SER A 48 -10.739 6.186 -1.372 1.00 51.01 H new ATOM 0 HG SER A 48 -11.722 4.587 -3.411 1.00 45.11 H new ATOM 707 N PRO A 49 -13.548 3.654 -0.248 1.00 0.41 N ATOM 708 CA PRO A 49 -13.428 2.515 0.668 1.00 70.25 C ATOM 709 C PRO A 49 -12.648 1.358 0.053 1.00 73.10 C ATOM 710 O PRO A 49 -11.728 0.822 0.671 1.00 13.51 O ATOM 711 CB PRO A 49 -14.882 2.107 0.918 1.00 41.15 C ATOM 712 CG PRO A 49 -15.621 2.577 -0.287 1.00 3.42 C ATOM 713 CD PRO A 49 -14.927 3.835 -0.733 1.00 65.23 C ATOM 0 HA PRO A 49 -12.882 2.776 1.575 1.00 70.25 H new ATOM 0 HB2 PRO A 49 -14.974 1.028 1.043 1.00 41.15 H new ATOM 0 HB3 PRO A 49 -15.272 2.568 1.826 1.00 41.15 H new ATOM 0 HG2 PRO A 49 -15.605 1.823 -1.074 1.00 3.42 H new ATOM 0 HG3 PRO A 49 -16.668 2.771 -0.052 1.00 3.42 H new ATOM 0 HD2 PRO A 49 -14.960 3.950 -1.816 1.00 65.23 H new ATOM 0 HD3 PRO A 49 -15.391 4.723 -0.304 1.00 65.23 H new ATOM 718 N GLN A 50 -13.021 0.979 -1.164 1.00 41.42 N ATOM 719 CA GLN A 50 -12.355 -0.116 -1.861 1.00 41.42 C ATOM 720 C GLN A 50 -12.578 -1.438 -1.135 1.00 72.41 C ATOM 721 O GLN A 50 -11.644 -2.022 -0.589 1.00 32.44 O ATOM 722 CB GLN A 50 -10.856 0.167 -1.983 1.00 33.21 C ATOM 723 CG GLN A 50 -10.533 1.624 -2.272 1.00 12.31 C ATOM 724 CD GLN A 50 -11.255 2.150 -3.496 1.00 43.15 C ATOM 725 OE1 GLN A 50 -12.416 2.759 -3.284 1.00 40.00 O flip ATOM 726 NE2 GLN A 50 -10.775 2.011 -4.622 1.00 71.03 N flip ATOM 0 H GLN A 50 -13.780 1.413 -1.689 1.00 41.42 H new ATOM 0 HA GLN A 50 -12.785 -0.194 -2.859 1.00 41.42 H new ATOM 0 HB2 GLN A 50 -10.362 -0.129 -1.057 1.00 33.21 H new ATOM 0 HB3 GLN A 50 -10.441 -0.453 -2.778 1.00 33.21 H new ATOM 0 HG2 GLN A 50 -10.803 2.230 -1.407 1.00 12.31 H new ATOM 0 HG3 GLN A 50 -9.458 1.732 -2.415 1.00 12.31 H new ATOM 0 HE21 GLN A 50 -9.880 1.536 -4.740 1.00 71.03 H new ATOM 0 HE22 GLN A 50 -11.273 2.370 -5.437 1.00 71.03 H new ATOM 733 N GLY A 51 -13.823 -1.905 -1.134 1.00 51.42 N ATOM 734 CA GLY A 51 -14.146 -3.155 -0.472 1.00 41.12 C ATOM 735 C GLY A 51 -14.460 -2.968 0.999 1.00 21.23 C ATOM 736 O GLY A 51 -14.244 -3.871 1.807 1.00 40.12 O ATOM 0 H GLY A 51 -14.614 -1.440 -1.580 1.00 51.42 H new ATOM 0 HA2 GLY A 51 -15.001 -3.614 -0.967 1.00 41.12 H new ATOM 0 HA3 GLY A 51 -13.309 -3.845 -0.577 1.00 41.12 H new ATOM 740 N TYR A 52 -14.970 -1.792 1.348 1.00 43.33 N ATOM 741 CA TYR A 52 -15.310 -1.487 2.733 1.00 73.40 C ATOM 742 C TYR A 52 -16.692 -0.849 2.826 1.00 54.31 C ATOM 743 O TYR A 52 -16.994 0.054 2.046 1.00 34.32 O ATOM 744 CB TYR A 52 -14.263 -0.555 3.345 1.00 55.55 C ATOM 745 CG TYR A 52 -12.900 -1.192 3.496 1.00 45.35 C ATOM 746 CD1 TYR A 52 -12.120 -1.480 2.383 1.00 62.34 C ATOM 747 CD2 TYR A 52 -12.392 -1.503 4.750 1.00 33.22 C ATOM 748 CE1 TYR A 52 -10.874 -2.063 2.516 1.00 62.02 C ATOM 749 CE2 TYR A 52 -11.147 -2.084 4.894 1.00 72.32 C ATOM 750 CZ TYR A 52 -10.392 -2.363 3.773 1.00 24.15 C ATOM 751 OH TYR A 52 -9.151 -2.942 3.910 1.00 1.31 O ATOM 0 H TYR A 52 -15.157 -1.034 0.691 1.00 43.33 H new ATOM 0 HA TYR A 52 -15.323 -2.423 3.292 1.00 73.40 H new ATOM 0 HB2 TYR A 52 -14.172 0.335 2.722 1.00 55.55 H new ATOM 0 HB3 TYR A 52 -14.611 -0.224 4.324 1.00 55.55 H new ATOM 0 HD1 TYR A 52 -12.494 -1.244 1.397 1.00 62.34 H new ATOM 0 HD2 TYR A 52 -12.981 -1.287 5.629 1.00 33.22 H new ATOM 0 HE1 TYR A 52 -10.281 -2.282 1.640 1.00 62.02 H new ATOM 0 HE2 TYR A 52 -10.767 -2.318 5.877 1.00 72.32 H new ATOM 0 HH TYR A 52 -8.961 -3.087 4.860 1.00 1.31 H new HETATM 760 N NH2 A 53 -17.493 -1.325 3.768 1.00 10.53 N TER 763 NH2 A 53