#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3k1k s VAL 2 N 0.00 4.25 -0.09 1.69 1.01 -1.26 -3.39 120.40 122.61 3k1k s VAL 2 Ca 0.00 1.60 -0.12 0.00 0.00 0.00 0.00 61.98 63.46 3k1k s VAL 2 Cb 0.00 -4.02 0.03 0.00 0.00 0.00 0.00 36.38 32.38 3k1k s VAL 2 CO 0.00 0.05 0.31 -1.58 0.00 0.00 0.00 175.10 173.89 3k1k s GLN 3 N 1.73 0.44 -0.06 2.72 0.74 0.73 -4.96 119.66 121.01 3k1k s GLN 3 Ca 0.56 0.28 0.02 0.00 0.05 0.00 0.00 55.36 56.28 3k1k s GLN 3 Cb -0.26 0.21 0.02 0.00 1.10 0.00 0.00 33.01 34.08 3k1k s GLN 3 CO 0.25 -0.08 -0.10 -0.51 -0.55 0.00 0.00 175.29 174.30 3k1k s LEU 4 N -0.20 1.55 -0.20 3.68 1.43 -1.26 -0.91 118.68 122.76 3k1k s LEU 4 Ca -0.03 -0.24 -0.01 0.00 -1.03 0.00 0.00 54.13 52.82 3k1k s LEU 4 Cb -0.03 -0.70 0.05 0.00 0.03 0.00 0.00 46.19 45.55 3k1k s LEU 4 CO 0.01 0.01 -0.02 0.68 0.23 0.00 0.00 176.35 177.26 3k1k s VAL 5 N 0.73 1.08 -0.06 -1.59 -7.23 -0.28 -3.98 120.40 109.07 3k1k s VAL 5 Ca -0.14 -0.84 -0.27 0.00 -1.81 0.00 0.00 61.98 58.92 3k1k s VAL 5 Cb -0.15 -1.40 -0.03 0.00 0.56 0.00 0.00 36.38 35.36 3k1k s VAL 5 CO 0.03 -0.07 0.89 -1.61 -0.31 0.00 0.00 175.10 174.02 3k1k s GLU 6 N 1.61 4.46 0.53 4.82 8.01 -1.26 -1.17 118.70 135.71 3k1k s GLU 6 Ca -0.02 1.21 0.03 0.00 0.01 0.00 0.00 54.97 56.20 3k1k s GLU 6 Cb -0.17 -3.49 0.02 0.00 -4.31 0.00 0.00 34.13 26.18 3k1k s GLU 6 CO -0.07 -0.11 0.22 -1.12 0.01 0.00 0.00 175.26 174.19 3k1k s SER 7 N 0.99 4.40 -1.17 -0.19 0.01 -1.00 -4.66 113.70 112.08 3k1k s SER 7 Ca 0.45 -1.45 0.00 0.00 1.31 0.00 0.00 55.95 56.26 3k1k s SER 7 Cb -0.19 0.51 0.00 0.00 0.21 0.00 0.00 66.02 66.55 3k1k s SER 7 CO 0.21 -1.01 0.00 0.61 0.41 0.00 0.00 173.24 173.46 3k1k n GLY 8 N -1.55 1.05 3.89 3.44 0.00 -1.26 -3.27 105.19 107.49 3k1k n GLY 8 Ca -0.10 -0.49 -0.29 0.00 0.00 0.00 0.00 46.02 45.14 3k1k n GLY 8 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3k1k s GLY 9 N -2.82 1.60 0.00 -0.02 0.00 -1.26 -4.68 107.32 100.14 3k1k s GLY 9 Ca 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 44.72 44.35 3k1k s GLY 9 CO 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 173.10 172.99 3k1k n ALA 10 N -2.64 0.00 -2.50 3.20 0.00 -0.50 -4.84 120.51 113.24 3k1k n ALA 10 Ca 0.04 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.18 3k1k n ALA 10 Cb 0.56 0.00 -0.12 0.00 0.00 0.00 0.00 19.45 19.89 3k1k n ALA 10 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.50 176.33 3k1k s LEU 11 N 0.00 2.75 0.09 0.00 0.20 -1.26 -1.96 118.68 118.50 3k1k s LEU 11 Ca 0.00 -0.44 -0.20 0.00 0.69 0.00 0.00 54.13 54.18 3k1k s LEU 11 Cb 0.00 -1.60 0.05 0.00 -0.43 0.00 0.00 46.19 44.21 3k1k s LEU 11 CO 0.00 0.22 0.49 0.68 -0.29 0.00 0.00 176.35 177.44 3k1k s VAL 12 N -1.05 0.04 0.05 1.68 -7.23 -0.45 -4.97 120.40 108.46 3k1k s VAL 12 Ca 0.17 -0.33 0.00 0.00 -1.81 0.00 0.00 61.98 60.02 3k1k s VAL 12 Cb -0.11 -1.03 -0.04 0.00 0.56 0.00 0.00 36.38 35.76 3k1k s VAL 12 CO 0.08 -0.18 0.15 0.00 -0.31 0.00 0.00 175.10 174.84 3k1k s GLN 13 N -3.05 3.23 -0.22 4.82 -2.07 -1.26 -1.92 119.66 119.19 3k1k s GLN 13 Ca -0.02 -0.50 -0.42 0.00 -1.82 0.00 0.00 55.36 52.60 3k1k s GLN 13 Cb 0.00 -2.94 -0.18 0.00 -1.09 0.00 0.00 33.01 28.80 3k1k s GLN 13 CO -0.07 0.61 1.45 -2.30 -1.32 0.00 0.00 175.29 173.66 3k1k n PRO 14 N 0.57 0.45 0.00 9.60 -0.02 -1.26 -0.88 135.00 143.45 3k1k n PRO 14 Ca -0.08 0.16 0.00 0.00 -2.02 0.00 0.00 63.50 61.56 3k1k n PRO 14 Cb 0.52 -1.73 0.00 0.00 -0.02 0.00 0.00 33.50 32.27 3k1k n PRO 14 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3k1k n GLY 15 N 3.12 2.87 0.86 -1.23 0.00 0.64 -4.95 105.19 106.50 3k1k n GLY 15 Ca 0.25 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.21 3k1k n GLY 15 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3k1k n GLY 16 N -1.52 -0.74 3.30 -0.02 0.00 -0.06 -3.99 105.19 102.17 3k1k n GLY 16 Ca 0.00 -1.75 -0.10 0.00 0.00 0.00 0.00 46.02 44.17 3k1k n GLY 16 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3k1k s SER 17 N -2.04 -0.15 0.19 1.61 1.04 -1.26 -1.73 113.70 111.34 3k1k s SER 17 Ca 0.16 -0.41 -0.23 0.00 0.48 0.00 0.00 55.95 55.96 3k1k s SER 17 Cb -0.01 0.45 0.06 0.00 0.10 0.00 0.00 66.02 66.62 3k1k s SER 17 CO 0.11 -0.84 0.64 -0.22 0.98 0.00 0.00 173.24 173.91 3k1k s LEU 18 N -2.82 -0.49 -0.18 2.42 2.96 -0.65 -4.99 118.68 114.93 3k1k s LEU 18 Ca 0.04 -0.15 -0.00 0.00 -0.22 0.00 0.00 54.13 53.79 3k1k s LEU 18 Cb 0.02 2.62 0.05 0.00 0.50 0.00 0.00 46.19 49.38 3k1k s LEU 18 CO -0.11 -1.05 -0.05 -0.60 -1.32 0.00 0.00 176.35 173.22 3k1k s ARG 19 N -3.78 1.42 0.33 1.98 3.52 -1.26 0.64 118.95 121.81 3k1k s ARG 19 Ca 0.04 -0.61 -0.21 0.00 -0.13 0.00 0.00 55.73 54.81 3k1k s ARG 19 Cb -0.02 -2.15 -0.10 0.00 -1.56 0.00 0.00 34.95 31.12 3k1k s ARG 19 CO -0.08 -0.48 0.86 -0.51 -0.81 0.00 0.00 175.30 174.27 3k1k s LEU 20 N 1.60 4.18 0.33 -0.88 1.43 0.15 -4.88 118.68 120.60 3k1k s LEU 20 Ca -0.01 1.60 0.08 0.00 -1.03 0.00 0.00 54.13 54.77 3k1k s LEU 20 Cb -0.16 -4.08 -0.04 0.00 0.03 0.00 0.00 46.19 41.94 3k1k s LEU 20 CO -0.07 -0.15 0.12 -0.94 0.23 0.00 0.00 176.35 175.54 3k1k s SER 21 N -1.91 4.69 -0.30 2.29 1.04 -1.20 -0.93 113.70 117.38 3k1k s SER 21 Ca 0.53 -0.74 0.01 0.00 0.48 0.00 0.00 55.95 56.23 3k1k s SER 21 Cb -0.14 -0.77 0.15 0.00 0.10 0.00 0.00 66.02 65.37 3k1k s SER 21 CO 0.19 -0.25 0.37 0.00 0.98 0.00 0.00 173.24 174.53 3k1k s ALA 23 N 2.33 3.20 -0.02 0.00 0.00 -0.32 -2.02 121.76 124.94 3k1k s ALA 23 Ca 0.10 0.50 0.08 0.00 0.00 0.00 0.00 51.96 52.64 3k1k s ALA 23 Cb -0.13 -3.29 -0.02 0.00 0.00 0.00 0.00 23.12 19.68 3k1k s ALA 23 CO -0.28 -0.18 -0.25 0.00 0.00 0.00 0.00 175.76 175.06 3k1k s ALA 24 N 0.79 2.06 0.05 0.00 0.00 -0.84 -1.13 121.76 122.69 3k1k s ALA 24 Ca 0.49 -1.07 -0.03 0.00 0.00 0.00 0.00 51.96 51.35 3k1k s ALA 24 Cb -0.21 -0.52 -0.02 0.00 0.00 0.00 0.00 23.12 22.37 3k1k s ALA 24 CO 0.27 0.50 0.04 -1.54 0.00 0.00 0.00 175.76 175.04 3k1k s SER 25 N -0.60 0.31 0.00 0.00 1.04 -0.09 -4.85 113.70 109.51 3k1k s SER 25 Ca 0.10 -0.75 0.00 0.00 0.48 0.00 0.00 55.95 55.77 3k1k s SER 25 Cb -0.10 0.22 0.00 0.00 0.10 0.00 0.00 66.02 66.24 3k1k s SER 25 CO -0.01 -0.56 0.00 0.61 0.98 0.00 0.00 173.24 174.26 3k1k n GLY 26 N 0.43 0.79 3.57 7.32 0.00 -1.22 -0.19 105.19 115.90 3k1k n GLY 26 Ca -0.17 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.80 3k1k n GLY 26 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3k1k s PHE 27 N -2.37 -0.22 -0.03 1.61 -0.12 -1.26 -4.58 117.98 111.01 3k1k s PHE 27 Ca 0.00 0.10 -0.18 0.00 -0.05 0.00 0.00 56.93 56.79 3k1k s PHE 27 Cb 0.00 0.54 -0.05 0.00 -0.63 0.00 0.00 43.02 42.88 3k1k s PHE 27 CO 0.00 -0.45 0.52 -1.25 -0.05 0.00 0.00 175.22 173.99 3k1k s PRO 28 N -2.86 4.23 0.00 1.99 0.05 -1.26 -4.96 135.00 132.19 3k1k s PRO 28 Ca 0.08 0.58 0.14 0.00 0.05 0.00 0.00 61.00 61.85 3k1k s PRO 28 Cb -0.01 -3.33 0.61 0.00 0.05 0.00 0.00 34.50 31.82 3k1k s PRO 28 CO -0.06 0.40 1.44 1.33 0.05 0.00 0.00 177.00 180.16 3k1k n VAL 29 N 2.71 0.99 -0.72 -0.36 0.24 -1.26 -2.35 118.33 117.58 3k1k n VAL 29 Ca -0.09 0.25 0.09 0.00 -2.04 0.00 0.00 64.34 62.54 3k1k n VAL 29 Cb 0.51 -1.01 0.35 0.00 -1.47 0.00 0.00 33.84 32.23 3k1k n VAL 29 CO 0.00 0.00 0.00 -0.46 -2.14 0.00 0.00 176.83 174.23 3k1k n ASN 30 N -1.47 4.84 0.00 -1.34 6.94 -1.26 -4.11 115.26 118.86 3k1k n ASN 30 Ca 0.04 -2.62 0.00 0.00 -0.02 0.00 0.00 54.58 51.98 3k1k n ASN 30 Cb 0.16 -0.59 0.00 0.00 -2.36 0.00 0.00 39.78 36.99 3k1k n ASN 30 CO 0.00 0.00 0.00 0.54 -1.03 0.00 0.00 177.26 176.77 3k1k n ARG 31 N 0.78 0.78 -3.97 -3.83 5.12 -0.99 -4.62 116.66 109.92 3k1k n ARG 31 Ca 0.25 -0.32 -0.11 0.00 -1.93 0.00 0.00 57.85 55.74 3k1k n ARG 31 Cb 0.95 -0.80 -0.12 0.00 -1.16 0.00 0.00 32.46 31.33 3k1k n ARG 31 CO 0.00 0.00 0.00 0.71 -1.93 0.00 0.00 177.63 176.41 3k1k s TYR 32 N -0.20 0.25 0.32 -1.55 2.02 -1.25 -4.92 117.35 112.02 3k1k s TYR 32 Ca 0.00 -0.35 -0.28 0.00 -0.37 0.00 0.00 57.07 56.07 3k1k s TYR 32 Cb 0.00 -0.17 -0.09 0.00 -0.40 0.00 0.00 41.96 41.30 3k1k s TYR 32 CO 0.00 -0.11 1.08 -1.54 -1.57 0.00 0.00 175.55 173.41 3k1k s SER 33 N -0.98 7.09 0.00 2.29 1.04 -1.26 -4.18 113.70 117.70 3k1k s SER 33 Ca -0.10 2.20 0.05 0.00 0.48 0.00 0.00 55.95 58.58 3k1k s SER 33 Cb -0.07 -2.61 -0.01 0.00 0.10 0.00 0.00 66.02 63.43 3k1k s SER 33 CO -0.00 -0.26 -0.14 -0.04 0.98 0.00 0.00 173.24 173.77 3k1k s MET 34 N -1.79 1.11 0.16 4.02 -1.94 -0.80 -4.58 119.30 115.47 3k1k s MET 34 Ca 0.49 -0.57 0.07 0.00 -1.71 0.00 0.00 55.69 53.97 3k1k s MET 34 Cb -0.29 -1.08 -0.04 0.00 2.01 0.00 0.00 34.83 35.43 3k1k s MET 34 CO 0.37 0.29 -0.15 1.03 -0.01 0.00 0.00 175.02 176.55 3k1k s ARG 35 N -0.52 1.17 -0.05 2.03 0.52 -0.80 -1.28 118.95 120.03 3k1k s ARG 35 Ca 0.05 -1.40 0.04 0.00 -0.52 0.00 0.00 55.73 53.90 3k1k s ARG 35 Cb -0.06 -1.04 -0.02 0.00 0.52 0.00 0.00 34.95 34.35 3k1k s ARG 35 CO -0.00 0.19 -0.17 -1.58 0.02 0.00 0.00 175.30 173.76 3k1k s TRP 36 N -2.47 2.62 0.25 -0.53 0.52 0.24 -1.55 118.94 118.02 3k1k s TRP 36 Ca 0.15 -0.28 0.06 0.00 0.02 0.00 0.00 56.10 56.06 3k1k s TRP 36 Cb -0.03 -1.61 -0.05 0.00 -1.15 0.00 0.00 33.47 30.62 3k1k s TRP 36 CO 0.05 0.09 -0.07 0.71 0.02 0.00 0.00 176.95 177.75 3k1k s TYR 37 N -0.61 1.83 -0.01 -1.98 2.02 0.38 -0.34 117.35 118.64 3k1k s TYR 37 Ca 0.09 -0.70 -0.04 0.00 -0.37 0.00 0.00 57.07 56.05 3k1k s TYR 37 Cb -0.11 -1.00 0.00 0.00 -0.40 0.00 0.00 41.96 40.45 3k1k s TYR 37 CO 0.01 0.25 0.08 -0.98 -1.57 0.00 0.00 175.55 173.34 3k1k s ARG 38 N -3.73 0.24 -0.21 -0.62 1.70 0.11 -0.75 118.95 115.69 3k1k s ARG 38 Ca 0.27 -0.16 0.01 0.00 -0.47 0.00 0.00 55.73 55.39 3k1k s ARG 38 Cb 0.03 0.10 0.03 0.00 -0.57 0.00 0.00 34.95 34.54 3k1k s ARG 38 CO 0.10 -0.05 -0.16 -1.14 -1.08 0.00 0.00 175.30 172.98 3k1k s GLN 39 N -0.62 2.75 0.05 3.89 0.74 0.17 -0.87 119.66 125.76 3k1k s GLN 39 Ca -0.07 -1.00 -0.06 0.00 0.05 0.00 0.00 55.36 54.29 3k1k s GLN 39 Cb -0.04 -2.72 -0.05 0.00 1.10 0.00 0.00 33.01 31.30 3k1k s GLN 39 CO 0.00 -0.34 0.29 0.00 -0.55 0.00 0.00 175.29 174.70 3k1k s ALA 40 N 1.24 3.85 -0.00 1.58 0.00 -1.26 -0.52 121.76 126.64 3k1k s ALA 40 Ca 0.00 -0.59 -0.36 0.00 0.00 0.00 0.00 51.96 51.01 3k1k s ALA 40 Cb -0.16 -2.06 -0.15 0.00 0.00 0.00 0.00 23.12 20.76 3k1k s ALA 40 CO -0.10 0.67 1.60 -2.30 0.00 0.00 0.00 175.76 175.63 3k1k n PRO 41 N 0.78 1.63 -1.09 0.00 -0.02 -1.26 -0.12 135.00 134.91 3k1k n PRO 41 Ca -0.08 0.59 -0.03 0.00 -2.02 0.00 0.00 63.50 61.96 3k1k n PRO 41 Cb 0.52 -2.32 -0.01 0.00 -0.02 0.00 0.00 33.50 31.67 3k1k n PRO 41 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3k1k n GLY 42 N 3.49 0.56 3.30 -1.23 0.00 -1.26 -5.01 105.19 105.03 3k1k n GLY 42 Ca 0.21 -0.22 -0.25 0.00 0.00 0.00 0.00 46.02 45.76 3k1k n GLY 42 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3k1k s LYS 43 N -1.51 1.20 0.74 1.61 -0.14 0.83 -5.13 119.74 117.33 3k1k s LYS 43 Ca 0.00 -1.16 -0.15 0.00 -1.36 0.00 0.00 55.97 53.30 3k1k s LYS 43 Cb 0.00 -1.47 0.05 0.00 -1.68 0.00 0.00 37.83 34.72 3k1k s LYS 43 CO 0.00 0.35 1.24 -1.21 -0.76 0.00 0.00 175.35 174.97 3k1k s GLU 44 N -1.83 1.98 0.31 1.68 2.02 -1.26 -4.22 118.70 117.38 3k1k s GLU 44 Ca 0.08 1.89 -0.29 0.00 0.02 0.00 0.00 54.97 56.66 3k1k s GLU 44 Cb -0.10 -1.80 -0.10 0.00 0.10 0.00 0.00 34.13 32.23 3k1k s GLU 44 CO 0.04 -1.98 1.25 0.50 0.02 0.00 0.00 175.26 175.08 3k1k s ARG 45 N -3.83 4.44 0.06 1.61 3.52 -1.26 -4.47 118.95 119.01 3k1k s ARG 45 Ca 0.77 2.09 0.04 0.00 -0.13 0.00 0.00 55.73 58.49 3k1k s ARG 45 Cb -0.32 -3.11 -0.03 0.00 -1.56 0.00 0.00 34.95 29.93 3k1k s ARG 45 CO 0.46 -0.07 -0.11 -1.83 -0.81 0.00 0.00 175.30 172.94 3k1k s GLU 46 N -1.60 0.67 0.18 5.12 -1.05 -0.05 -4.96 118.70 117.01 3k1k s GLU 46 Ca 0.48 -0.85 -0.30 0.00 -0.15 0.00 0.00 54.97 54.15 3k1k s GLU 46 Cb -0.37 -0.56 -0.08 0.00 -0.44 0.00 0.00 34.13 32.68 3k1k s GLU 46 CO 0.49 0.12 1.11 -0.46 0.95 0.00 0.00 175.26 177.46 3k1k s TRP 47 N -1.32 3.58 -0.09 4.83 -0.00 -1.26 -0.71 118.94 123.97 3k1k s TRP 47 Ca -0.06 1.59 -0.06 0.00 -0.00 0.00 0.00 56.10 57.57 3k1k s TRP 47 Cb -0.10 -3.28 -0.04 0.00 -0.00 0.00 0.00 33.47 30.04 3k1k s TRP 47 CO 0.01 -0.65 -0.14 0.28 -0.00 0.00 0.00 176.95 176.46 3k1k n VAL 48 N 2.39 0.74 -3.59 5.86 0.31 0.53 -4.56 118.33 120.02 3k1k n VAL 48 Ca 0.03 -0.06 -0.17 0.00 -0.01 0.00 0.00 64.34 64.13 3k1k n VAL 48 Cb 0.46 -1.69 -0.07 0.00 -0.91 0.00 0.00 33.84 31.63 3k1k n VAL 48 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3k1k s ALA 49 N -2.23 -1.52 0.02 3.52 0.00 -0.99 -0.72 121.76 119.85 3k1k s ALA 49 Ca -0.14 1.10 -0.13 0.00 0.00 0.00 0.00 51.96 52.79 3k1k s ALA 49 Cb 0.05 -0.03 0.02 0.00 0.00 0.00 0.00 23.12 23.15 3k1k s ALA 49 CO 0.18 -0.34 0.28 0.20 0.00 0.00 0.00 175.76 176.09 3k1k s GLY 50 N -1.14 -0.10 0.00 0.00 0.00 -0.30 0.80 107.32 106.58 3k1k s GLY 50 Ca -0.11 0.06 0.00 0.00 0.00 0.00 0.00 44.72 44.67 3k1k s GLY 50 CO 0.08 -0.14 0.00 -0.13 0.00 0.00 0.00 173.10 172.91 3k1k n MET 51 N 0.87 3.66 -0.08 2.90 1.56 -0.40 -0.55 117.12 125.06 3k1k n MET 51 Ca -0.20 0.00 -0.17 0.00 -0.27 0.00 0.00 57.70 57.06 3k1k n MET 51 Cb 0.58 0.00 -0.13 0.00 2.15 0.00 0.00 33.22 35.82 3k1k n MET 51 CO 0.00 0.00 0.00 -1.13 -0.73 0.00 0.00 175.97 174.11 3k1k n SER 52 N 0.00 1.62 0.22 6.12 3.41 -1.26 -1.90 113.62 121.83 3k1k n SER 52 Ca 0.00 0.01 0.07 0.00 -0.26 0.00 0.00 58.87 58.69 3k1k n SER 52 Cb 0.00 -0.27 0.52 0.00 -0.26 0.00 0.00 64.21 64.20 3k1k n SER 52 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3k1k h ALA 53 N 0.26 1.44 0.00 7.33 0.00 -1.90 -3.38 119.26 123.00 3k1k h ALA 53 Ca -0.51 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.19 3k1k h ALA 53 Cb 2.00 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.75 3k1k h ALA 53 CO -0.01 0.28 0.00 0.41 0.00 0.00 0.00 179.25 179.93 3k1k n GLY 54 N -0.69 0.77 0.17 0.00 0.00 -1.26 -4.93 105.19 99.25 3k1k n GLY 54 Ca -0.02 -0.01 0.12 0.00 0.00 0.00 0.00 46.02 46.10 3k1k n GLY 54 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3k1k n ASP 55 N 0.03 1.05 -4.04 1.61 5.75 -1.26 -4.88 116.55 114.81 3k1k n ASP 55 Ca 0.00 -0.84 -0.15 0.00 -0.01 0.00 0.00 54.79 53.79 3k1k n ASP 55 Cb 0.00 0.42 -0.13 0.00 -1.03 0.00 0.00 41.12 40.38 3k1k n ASP 55 CO 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 177.20 176.96 3k1k s ARG 56 N -2.75 0.56 0.09 0.11 0.52 -1.26 -5.16 118.95 111.05 3k1k s ARG 56 Ca 0.16 -0.55 -0.01 0.00 -0.52 0.00 0.00 55.73 54.81 3k1k s ARG 56 Cb 0.18 -0.44 -0.04 0.00 0.52 0.00 0.00 34.95 35.17 3k1k s ARG 56 CO 0.66 0.10 0.00 -1.54 0.02 0.00 0.00 175.30 174.54 3k1k s SER 57 N -0.98 0.45 0.05 0.23 1.04 -1.26 -4.44 113.70 108.80 3k1k s SER 57 Ca -0.04 -1.08 -0.07 0.00 0.48 0.00 0.00 55.95 55.24 3k1k s SER 57 Cb -0.07 0.23 -0.01 0.00 0.10 0.00 0.00 66.02 66.28 3k1k s SER 57 CO 0.00 -0.65 0.13 -0.44 0.98 0.00 0.00 173.24 173.26 3k1k s SER 58 N -2.98 0.16 0.02 7.02 0.01 0.28 -4.99 113.70 113.23 3k1k s SER 58 Ca 0.14 -0.57 -0.02 0.00 1.31 0.00 0.00 55.95 56.81 3k1k s SER 58 Cb 0.08 0.26 -0.02 0.00 0.21 0.00 0.00 66.02 66.55 3k1k s SER 58 CO -0.05 -0.58 0.01 -0.31 0.41 0.00 0.00 173.24 172.72 3k1k s TYR 59 N -3.02 0.25 0.51 2.43 2.02 -1.26 -1.15 117.35 117.13 3k1k s TYR 59 Ca -0.01 -0.53 -0.21 0.00 -0.37 0.00 0.00 57.07 55.95 3k1k s TYR 59 Cb 0.01 -0.18 -0.06 0.00 -0.40 0.00 0.00 41.96 41.32 3k1k s TYR 59 CO -0.06 -0.25 1.15 -1.83 -1.57 0.00 0.00 175.55 172.99 3k1k s GLU 60 N -1.86 3.49 0.26 -0.62 -1.05 0.10 -4.81 118.70 114.20 3k1k s GLU 60 Ca -0.12 1.70 -0.02 0.00 -0.15 0.00 0.00 54.97 56.38 3k1k s GLU 60 Cb -0.07 -2.16 0.53 0.00 -0.44 0.00 0.00 34.13 31.99 3k1k s GLU 60 CO -0.02 -0.76 1.72 -0.44 0.95 0.00 0.00 175.26 176.71 3k1k h ASP 61 N 1.52 0.26 0.00 0.83 3.32 -1.94 0.35 116.42 120.76 3k1k h ASP 61 Ca -0.50 0.13 0.00 0.00 0.02 0.00 0.00 57.03 56.68 3k1k h ASP 61 Cb 1.26 0.11 0.00 0.00 0.22 0.00 0.00 39.33 40.92 3k1k h ASP 61 CO 0.58 0.06 0.00 -1.54 -1.72 0.00 0.00 179.24 176.62 3k1k n SER 62 N -5.03 0.00 0.00 6.45 3.41 -1.26 -3.04 113.62 114.15 3k1k n SER 62 Ca 0.16 -0.46 0.00 0.00 -0.26 0.00 0.00 58.87 58.32 3k1k n SER 62 Cb 0.48 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.43 3k1k n SER 62 CO 0.00 0.00 0.00 1.33 -0.16 0.00 0.00 175.04 176.21 3k1k n VAL 63 N -0.99 0.02 -1.81 -3.33 0.24 0.07 -5.04 118.33 107.48 3k1k n VAL 63 Ca 0.10 -0.06 -0.40 0.00 -2.04 0.00 0.00 64.34 61.94 3k1k n VAL 63 Cb 0.05 1.74 -0.03 0.00 -1.47 0.00 0.00 33.84 34.13 3k1k n VAL 63 CO 0.00 0.00 0.00 -0.54 -2.14 0.00 0.00 176.83 174.15 3k1k s LYS 64 N -0.02 2.82 0.00 7.34 1.02 -0.92 -2.32 119.74 127.66 3k1k s LYS 64 Ca 0.00 1.37 0.00 0.00 0.02 0.00 0.00 55.97 57.36 3k1k s LYS 64 Cb 0.00 -4.38 0.00 0.00 -0.52 0.00 0.00 37.83 32.93 3k1k s LYS 64 CO 0.00 -2.47 0.00 0.41 -0.92 0.00 0.00 175.35 172.37 3k1k n GLY 65 N 5.71 1.05 0.02 -3.33 0.00 -1.26 -4.92 105.19 102.46 3k1k n GLY 65 Ca 0.27 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.28 3k1k n GLY 65 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3k1k n ARG 66 N 0.00 2.89 -4.06 1.61 1.74 -0.98 -5.02 116.66 112.84 3k1k n ARG 66 Ca 0.00 -0.01 -0.32 0.00 -0.77 0.00 0.00 57.85 56.75 3k1k n ARG 66 Cb 0.00 -1.11 -0.06 0.00 -1.02 0.00 0.00 32.46 30.26 3k1k n ARG 66 CO 0.00 0.00 0.00 -0.06 -1.52 0.00 0.00 177.63 176.05 3k1k s PHE 67 N -2.14 3.29 -0.12 -1.55 0.08 -1.14 -1.37 117.98 115.03 3k1k s PHE 67 Ca -0.02 0.18 -0.01 0.00 0.12 0.00 0.00 56.93 57.19 3k1k s PHE 67 Cb 0.02 -1.71 0.04 0.00 -0.57 0.00 0.00 43.02 40.79 3k1k s PHE 67 CO 0.19 0.55 -0.02 0.99 -0.10 0.00 0.00 175.22 176.83 3k1k s THR 68 N -1.28 0.65 0.12 0.64 2.01 0.12 -4.95 115.64 112.95 3k1k s THR 68 Ca 0.26 -0.20 -0.22 0.00 0.31 0.00 0.00 61.69 61.83 3k1k s THR 68 Cb -0.12 -0.85 -0.07 0.00 0.01 0.00 0.00 72.50 71.47 3k1k s THR 68 CO 0.18 0.17 0.68 -0.51 -0.69 0.00 0.00 174.62 174.45 3k1k s ILE 69 N 1.85 4.54 0.30 1.82 2.07 -1.26 -0.60 121.20 129.92 3k1k s ILE 69 Ca 0.03 1.47 -0.07 0.00 -1.41 0.00 0.00 60.65 60.68 3k1k s ILE 69 Cb -0.14 -4.02 -0.00 0.00 0.13 0.00 0.00 42.46 38.43 3k1k s ILE 69 CO -0.07 0.54 0.46 -0.94 -1.91 0.00 0.00 174.94 173.02 3k1k s SER 70 N -1.13 0.45 0.06 4.50 1.04 -0.97 -5.00 113.70 112.65 3k1k s SER 70 Ca 0.32 -1.27 -0.08 0.00 0.48 0.00 0.00 55.95 55.41 3k1k s SER 70 Cb -0.21 0.62 -0.00 0.00 0.10 0.00 0.00 66.02 66.52 3k1k s SER 70 CO 0.23 -1.22 0.16 0.00 0.98 0.00 0.00 173.24 173.39 3k1k s ARG 71 N -3.46 0.72 -0.26 4.02 1.70 -1.26 -0.12 118.95 120.29 3k1k s ARG 71 Ca 0.28 -0.81 0.02 0.00 -0.47 0.00 0.00 55.73 54.74 3k1k s ARG 71 Cb -0.00 0.29 0.07 0.00 -0.57 0.00 0.00 34.95 34.74 3k1k s ARG 71 CO 0.15 -0.21 -0.05 0.34 -1.08 0.00 0.00 175.30 174.45 3k1k s ASP 72 N -2.43 4.14 0.27 -2.89 -1.08 0.41 -4.98 116.67 110.11 3k1k s ASP 72 Ca -0.01 -1.38 0.01 0.00 -0.52 0.00 0.00 52.55 50.66 3k1k s ASP 72 Cb 0.02 -1.32 0.38 0.00 -1.46 0.00 0.00 42.92 40.54 3k1k s ASP 72 CO -0.07 -0.25 1.73 0.44 0.52 0.00 0.00 175.17 177.54 3k1k h ASP 73 N 7.87 0.57 0.83 -0.34 3.32 -1.97 -0.78 116.42 125.91 3k1k h ASP 73 Ca -0.16 -0.18 -0.12 0.00 0.02 0.00 0.00 57.03 56.58 3k1k h ASP 73 Cb 1.05 -0.15 -0.02 0.00 0.22 0.00 0.00 39.33 40.43 3k1k h ASP 73 CO 0.44 0.77 -0.58 0.00 -1.72 0.00 0.00 179.24 178.15 3k1k h ALA 74 N 1.28 0.86 -0.02 3.45 0.00 -1.96 -2.81 119.26 120.06 3k1k h ALA 74 Ca 0.08 -0.53 0.00 0.00 0.00 0.00 0.00 54.91 54.46 3k1k h ALA 74 Cb 0.62 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.32 3k1k h ALA 74 CO 0.04 0.73 -0.02 0.54 0.00 0.00 0.00 179.25 180.55 3k1k n ARG 75 N -3.59 1.97 -4.04 0.00 1.74 -0.97 -4.97 116.66 106.80 3k1k n ARG 75 Ca -0.00 -1.44 -0.28 0.00 -0.77 0.00 0.00 57.85 55.35 3k1k n ARG 75 Cb 0.64 -1.47 -0.03 0.00 -1.02 0.00 0.00 32.46 30.58 3k1k n ARG 75 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 3k1k n ASN 76 N 0.74 -1.04 -4.02 0.55 5.15 -0.34 -4.79 115.26 111.52 3k1k n ASN 76 Ca 0.16 -1.02 -0.20 0.00 -0.60 0.00 0.00 54.58 52.92 3k1k n ASN 76 Cb 0.48 -2.92 -0.15 0.00 -0.53 0.00 0.00 39.78 36.66 3k1k n ASN 76 CO 0.00 0.00 0.00 -0.89 1.40 0.00 0.00 177.26 177.77 3k1k s THR 77 N -3.82 0.81 0.03 -0.44 2.01 -1.02 -1.98 115.64 111.24 3k1k s THR 77 Ca 0.19 -0.40 0.02 0.00 0.31 0.00 0.00 61.69 61.81 3k1k s THR 77 Cb -0.10 -0.71 -0.04 0.00 0.01 0.00 0.00 72.50 71.66 3k1k s THR 77 CO 0.90 0.24 0.02 -0.69 -0.69 0.00 0.00 174.62 174.41 3k1k s VAL 78 N 0.04 4.24 0.18 3.82 1.01 -0.86 -0.44 120.40 128.39 3k1k s VAL 78 Ca -0.01 -0.69 0.08 0.00 0.00 0.00 0.00 61.98 61.37 3k1k s VAL 78 Cb -0.07 -2.95 -0.04 0.00 0.00 0.00 0.00 36.38 33.32 3k1k s VAL 78 CO 0.00 0.28 -0.17 -0.31 0.00 0.00 0.00 175.10 174.90 3k1k s TYR 79 N -1.19 1.80 -0.13 5.22 2.02 0.82 -1.00 117.35 124.89 3k1k s TYR 79 Ca 0.23 -0.49 -0.01 0.00 -0.37 0.00 0.00 57.07 56.42 3k1k s TYR 79 Cb -0.12 -0.87 0.04 0.00 -0.40 0.00 0.00 41.96 40.61 3k1k s TYR 79 CO 0.14 0.35 -0.03 -1.17 -1.57 0.00 0.00 175.55 173.28 3k1k s LEU 80 N -2.90 1.12 -0.23 -1.29 2.96 -0.10 -2.29 118.68 115.94 3k1k s LEU 80 Ca 0.18 -0.42 -0.14 0.00 -0.22 0.00 0.00 54.13 53.53 3k1k s LEU 80 Cb -0.04 -0.70 -0.04 0.00 0.50 0.00 0.00 46.19 45.91 3k1k s LEU 80 CO 0.07 -0.19 0.30 -1.58 -1.32 0.00 0.00 176.35 173.63 3k1k s GLN 81 N 1.79 4.09 -0.02 1.98 2.00 0.23 -0.67 119.66 129.07 3k1k s GLN 81 Ca 0.03 -0.02 0.05 0.00 -2.00 0.00 0.00 55.36 53.42 3k1k s GLN 81 Cb -0.14 -3.57 -0.03 0.00 0.80 0.00 0.00 33.01 30.07 3k1k s GLN 81 CO -0.07 -0.07 -0.18 -1.64 -0.50 0.00 0.00 175.29 172.84 3k1k s MET 82 N 1.42 2.32 0.20 1.67 -1.94 0.21 0.13 119.30 123.31 3k1k s MET 82 Ca 0.14 -0.81 -0.08 0.00 -1.71 0.00 0.00 55.69 53.23 3k1k s MET 82 Cb -0.15 -2.26 -0.02 0.00 2.01 0.00 0.00 34.83 34.41 3k1k s MET 82 CO 0.07 0.59 0.30 -0.80 -0.01 0.00 0.00 175.02 175.17 3k1k s ASN 82 N -0.87 0.04 -1.37 3.03 0.01 -0.47 -1.64 114.94 113.67 3k1k s ASN 82 Ca 0.12 -1.07 -0.09 0.00 -0.71 0.00 0.00 52.86 51.11 3k1k s ASN 82 Cb -0.10 0.47 0.06 0.00 0.41 0.00 0.00 41.25 42.08 3k1k s ASN 82 CO 0.01 -0.96 0.56 -1.20 -1.51 0.00 0.00 177.10 174.00 3k1k n SER 82 N -0.29 -4.32 -4.68 -1.22 7.64 -1.19 -4.72 113.62 104.85 3k1k n SER 82 Ca -0.02 -0.41 -0.52 0.00 1.01 0.00 0.00 58.87 58.93 3k1k n SER 82 Cb 0.64 -3.54 -0.06 0.00 -1.01 0.00 0.00 64.21 60.24 3k1k n SER 82 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 3k1k n LEU 82 N -3.88 2.75 -4.98 -3.43 4.77 -0.71 -4.60 117.00 106.93 3k1k n LEU 82 Ca -0.03 1.05 -0.20 0.00 -0.03 0.00 0.00 56.01 56.79 3k1k n LEU 82 Cb 0.56 -1.27 -0.01 0.00 -2.33 0.00 0.00 43.42 40.37 3k1k n LEU 82 CO 0.53 -0.36 0.03 -0.54 -1.33 0.00 0.00 177.39 175.71 3k1k s LYS 83 N 2.99 3.29 0.39 3.23 1.02 -1.26 -0.26 119.74 129.15 3k1k s LYS 83 Ca 0.92 -0.83 0.11 0.00 0.02 0.00 0.00 55.97 56.19 3k1k s LYS 83 Cb -0.87 -2.83 0.80 0.00 -0.52 0.00 0.00 37.83 34.41 3k1k s LYS 83 CO 0.55 0.23 1.90 -1.35 -0.92 0.00 0.00 175.35 175.76 3k1k h PRO 84 N 1.00 0.12 0.00 -1.68 0.11 -1.95 -1.59 132.00 128.00 3k1k h PRO 84 Ca -0.49 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.59 3k1k h PRO 84 Cb 1.24 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.34 3k1k h PRO 84 CO 0.57 0.34 0.13 0.39 -0.21 0.00 0.00 178.00 179.22 3k1k n GLU 85 N -4.23 0.05 -0.63 1.05 1.02 -1.26 -1.62 120.64 115.01 3k1k n GLU 85 Ca -0.01 0.48 0.06 0.00 -0.02 0.00 0.00 57.16 57.67 3k1k n GLU 85 Cb 0.31 -1.78 0.31 0.00 -0.02 0.00 0.00 31.44 30.26 3k1k n GLU 85 CO 0.00 0.00 0.00 -0.25 1.18 0.00 0.00 177.13 178.06 3k1k n ASP 86 N -1.70 4.43 -4.70 1.62 8.00 -0.60 -4.91 116.55 118.69 3k1k n ASP 86 Ca -0.00 -2.60 -0.41 0.00 0.71 0.00 0.00 54.79 52.48 3k1k n ASP 86 Cb 0.14 -0.60 -0.04 0.00 -0.02 0.00 0.00 41.12 40.60 3k1k n ASP 86 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 3k1k s THR 87 N -2.17 4.91 0.00 -3.53 2.01 -0.64 -4.78 115.64 111.44 3k1k s THR 87 Ca 0.42 1.79 0.00 0.00 0.31 0.00 0.00 61.69 64.22 3k1k s THR 87 Cb 0.30 -4.20 0.00 0.00 0.01 0.00 0.00 72.50 68.61 3k1k s THR 87 CO 0.15 0.14 0.00 0.00 -0.69 0.00 0.00 174.62 174.22 3k1k n ALA 88 N 4.25 0.00 -2.29 7.40 0.00 -0.40 -4.40 120.51 125.07 3k1k n ALA 88 Ca 0.04 0.00 -0.39 0.00 0.00 0.00 0.00 53.44 53.09 3k1k n ALA 88 Cb 0.50 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.90 3k1k n ALA 88 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 3k1k s VAL 89 N -2.00 4.72 -0.15 0.00 1.01 0.32 -1.51 120.40 122.79 3k1k s VAL 89 Ca 0.00 1.36 -0.02 0.00 0.00 0.00 0.00 61.98 63.32 3k1k s VAL 89 Cb 0.00 -3.98 -0.02 0.00 0.00 0.00 0.00 36.38 32.38 3k1k s VAL 89 CO 0.00 0.49 -0.08 -0.31 0.00 0.00 0.00 175.10 175.20 3k1k s TYR 90 N -0.73 2.93 0.01 5.22 1.51 0.84 0.42 117.35 127.55 3k1k s TYR 90 Ca 0.32 -0.46 0.07 0.00 -1.01 0.00 0.00 57.07 55.99 3k1k s TYR 90 Cb -0.20 -1.91 -0.02 0.00 -0.11 0.00 0.00 41.96 39.72 3k1k s TYR 90 CO 0.20 -0.12 -0.21 0.71 -1.11 0.00 0.00 175.55 175.02 3k1k s TYR 91 N 0.39 1.85 0.43 2.71 2.02 0.07 -0.99 117.35 123.82 3k1k s TYR 91 Ca -0.07 -0.36 0.02 0.00 -0.37 0.00 0.00 57.07 56.29 3k1k s TYR 91 Cb -0.15 -1.16 -0.00 0.00 -0.40 0.00 0.00 41.96 40.25 3k1k s TYR 91 CO 0.04 0.02 0.64 0.00 -1.57 0.00 0.00 175.55 174.67 3k1k s ASN 93 N -4.22 -0.64 0.05 0.00 3.84 -0.59 -2.66 114.94 110.72 3k1k s ASN 93 Ca 0.48 1.15 -0.11 0.00 0.21 0.00 0.00 52.86 54.59 3k1k s ASN 93 Cb -0.10 1.12 0.01 0.00 -0.55 0.00 0.00 41.25 41.73 3k1k s ASN 93 CO 0.37 -0.20 0.25 0.54 -2.79 0.00 0.00 177.10 175.26 3k1k s VAL 94 N 0.74 0.10 -0.28 -5.21 0.11 -0.88 -1.91 120.40 113.07 3k1k s VAL 94 Ca -0.04 -0.83 0.02 0.00 -2.93 0.00 0.00 61.98 58.20 3k1k s VAL 94 Cb -0.05 -1.00 0.07 0.00 -1.53 0.00 0.00 36.38 33.88 3k1k s VAL 94 CO -0.05 -0.46 -0.04 0.21 -3.33 0.00 0.00 175.10 171.43 3k1k s ASN 95 N -2.23 4.34 -0.50 3.54 3.84 -1.26 0.01 114.94 122.68 3k1k s ASN 95 Ca -0.03 -1.56 0.03 0.00 0.21 0.00 0.00 52.86 51.51 3k1k s ASN 95 Cb 0.00 -1.42 0.14 0.00 -0.55 0.00 0.00 41.25 39.42 3k1k s ASN 95 CO -0.05 -0.27 0.29 -0.69 -2.79 0.00 0.00 177.10 173.59 3k1k s VAL 96 N 1.17 1.99 0.00 -5.21 1.01 -1.26 -4.88 120.40 113.22 3k1k s VAL 96 Ca -0.01 -3.08 0.00 0.00 0.00 0.00 0.00 61.98 58.89 3k1k s VAL 96 Cb -0.19 -2.37 0.00 0.00 0.00 0.00 0.00 36.38 33.82 3k1k s VAL 96 CO -0.08 -0.89 0.00 0.61 0.00 0.00 0.00 175.10 174.74 3k1k n GLY 97 N 3.13 1.98 3.86 4.51 0.00 -1.26 -4.81 105.19 112.61 3k1k n GLY 97 Ca 0.10 0.06 -0.21 0.00 0.00 0.00 0.00 46.02 45.96 3k1k n GLY 97 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3k1k s PHE 98 N 0.00 3.02 0.21 1.61 0.08 -1.26 -5.09 117.98 116.55 3k1k s PHE 98 Ca 0.00 -0.21 -0.30 0.00 0.12 0.00 0.00 56.93 56.53 3k1k s PHE 98 Cb 0.00 -1.67 -0.09 0.00 -0.57 0.00 0.00 43.02 40.69 3k1k s PHE 98 CO 0.00 0.29 1.34 -2.00 -0.10 0.00 0.00 175.22 174.75 3k1k s GLU 101 N -3.96 4.36 0.11 0.44 2.12 -1.26 -4.45 118.70 116.06 3k1k s GLU 101 Ca 0.38 2.11 0.10 0.00 0.36 0.00 0.00 54.97 57.92 3k1k s GLU 101 Cb -0.07 -3.18 -0.04 0.00 0.26 0.00 0.00 34.13 31.11 3k1k s GLU 101 CO 0.27 -0.29 -0.25 0.71 -0.54 0.00 0.00 175.26 175.15 3k1k s TYR 102 N 0.11 2.19 0.25 5.30 2.02 0.10 -4.96 117.35 122.35 3k1k s TYR 102 Ca 0.57 -0.39 0.03 0.00 -0.37 0.00 0.00 57.07 56.92 3k1k s TYR 102 Cb -0.38 -1.21 -0.05 0.00 -0.40 0.00 0.00 41.96 39.92 3k1k s TYR 102 CO 0.39 0.26 0.01 -1.58 -1.57 0.00 0.00 175.55 173.06 3k1k s TRP 103 N -1.02 1.62 0.54 2.71 0.52 -1.26 -2.08 118.94 119.97 3k1k s TRP 103 Ca 0.12 -0.94 0.08 0.00 0.02 0.00 0.00 56.10 55.38 3k1k s TRP 103 Cb -0.10 -0.95 0.05 0.00 -1.15 0.00 0.00 33.47 31.32 3k1k s TRP 103 CO 0.05 -0.05 0.60 0.20 0.02 0.00 0.00 176.95 177.77 3k1k s GLY 104 N -3.33 2.02 0.45 0.98 0.00 -1.09 -4.47 107.32 101.89 3k1k s GLY 104 Ca 0.30 -1.77 0.31 0.00 0.00 0.00 0.00 44.72 43.56 3k1k s GLY 104 CO 0.10 -1.77 1.90 1.46 0.00 0.00 0.00 173.10 174.79 3k1k h GLN 105 N 0.50 0.00 0.00 2.90 1.08 -1.94 -3.46 115.11 114.19 3k1k h GLN 105 Ca -0.34 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 56.86 3k1k h GLN 105 Cb 1.29 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.72 3k1k h GLN 105 CO 0.49 0.00 0.00 0.41 -0.95 0.00 0.00 178.83 178.78 3k1k n GLY 106 N -0.03 1.63 2.98 3.46 0.00 -1.26 -5.04 105.19 106.92 3k1k n GLY 106 Ca 0.01 -1.89 -0.13 0.00 0.00 0.00 0.00 46.02 44.01 3k1k n GLY 106 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 3k1k s THR 107 N -2.70 -0.01 0.11 2.61 -1.32 -0.16 -4.74 115.64 109.41 3k1k s THR 107 Ca 0.00 0.05 -0.17 0.00 -1.21 0.00 0.00 61.69 60.36 3k1k s THR 107 Cb 0.00 -0.20 -0.07 0.00 -1.51 0.00 0.00 72.50 70.73 3k1k s THR 107 CO 0.00 0.02 0.56 -1.58 -2.21 0.00 0.00 174.62 171.41 3k1k s GLN 108 N 0.38 4.09 -0.07 7.08 2.00 -1.26 -0.11 119.66 131.77 3k1k s GLN 108 Ca -0.03 0.62 -0.03 0.00 -2.00 0.00 0.00 55.36 53.92 3k1k s GLN 108 Cb -0.04 -3.09 0.04 0.00 0.80 0.00 0.00 33.01 30.72 3k1k s GLN 108 CO -0.02 0.56 0.13 0.08 -0.50 0.00 0.00 175.29 175.55 3k1k s VAL 109 N -1.28 -0.16 -0.11 1.34 1.01 -0.57 -1.41 120.40 119.22 3k1k s VAL 109 Ca 0.33 0.30 0.02 0.00 0.00 0.00 0.00 61.98 62.63 3k1k s VAL 109 Cb -0.17 -0.24 0.02 0.00 0.00 0.00 0.00 36.38 35.98 3k1k s VAL 109 CO 0.19 0.12 -0.14 -0.89 0.00 0.00 0.00 175.10 174.38 3k1k s THR 110 N 1.83 1.44 -0.42 3.92 2.01 -0.83 -1.28 115.64 122.32 3k1k s THR 110 Ca -0.01 -0.61 -0.04 0.00 0.31 0.00 0.00 61.69 61.34 3k1k s THR 110 Cb -0.12 -1.33 0.11 0.00 0.01 0.00 0.00 72.50 71.17 3k1k s THR 110 CO -0.05 0.43 0.23 -0.69 -0.69 0.00 0.00 174.62 173.85 3k1k s VAL 111 N 1.04 3.46 -0.12 3.82 1.01 -1.26 -1.34 120.40 127.01 3k1k s VAL 111 Ca -0.06 -2.00 -0.30 0.00 0.00 0.00 0.00 61.98 59.63 3k1k s VAL 111 Cb -0.15 -3.35 0.12 0.00 0.00 0.00 0.00 36.38 33.00 3k1k s VAL 111 CO -0.02 -0.70 0.94 -0.55 0.00 0.00 0.00 175.10 174.77 3k1k s SER 112 N 1.98 -0.40 0.00 3.32 0.15 -0.81 -4.29 113.70 113.66 3k1k s SER 112 Ca 0.08 0.38 0.22 0.00 0.70 0.00 0.00 55.95 57.33 3k1k s SER 112 Cb -0.23 0.34 0.18 0.00 -1.71 0.00 0.00 66.02 64.59 3k1k s SER 112 CO -0.03 -0.41 1.20 -1.54 1.20 0.00 0.00 173.24 173.65