#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1m s GLU 2 N 0.00 1.16 1.20 0.54 -1.05 -1.26 -5.16 118.70 114.13 2k1m s GLU 2 Ca 0.00 -1.42 -0.19 0.00 -0.15 0.00 0.00 54.97 53.21 2k1m s GLU 2 Cb 0.00 -0.96 0.28 0.00 -0.44 0.00 0.00 34.13 33.01 2k1m s GLU 2 CO 0.00 0.17 1.11 -1.25 0.95 0.00 0.00 175.26 176.24 2k1m s PRO 3 N -3.22 -1.19 -0.17 -4.83 0.04 -1.26 -5.01 135.00 119.37 2k1m s PRO 3 Ca 0.16 -0.05 0.19 0.00 0.04 0.00 0.00 61.00 61.33 2k1m s PRO 3 Cb -0.02 -1.60 -0.27 0.00 0.04 0.00 0.00 34.50 32.65 2k1m s PRO 3 CO 0.04 -3.69 0.15 0.41 0.04 0.00 0.00 177.00 173.95 2k1m n GLY 4 N -0.96 -0.99 3.07 0.56 0.00 -1.26 -4.98 105.19 100.63 2k1m n GLY 4 Ca 0.13 -0.37 -0.15 0.00 0.00 0.00 0.00 46.02 45.63 2k1m n GLY 4 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2k1m s LYS 5 N -2.69 0.60 0.18 1.61 1.02 -1.26 -5.16 119.74 114.04 2k1m s LYS 5 Ca -0.10 -0.70 0.02 0.00 0.02 0.00 0.00 55.97 55.21 2k1m s LYS 5 Cb 0.08 -0.45 -0.04 0.00 -0.52 0.00 0.00 37.83 36.90 2k1m s LYS 5 CO 0.84 0.10 0.33 -1.59 -0.92 0.00 0.00 175.35 174.10 2k1m s LYS 6 N -1.34 3.46 0.60 1.68 0.00 -1.26 -5.11 119.74 117.76 2k1m s LYS 6 Ca -0.06 -0.55 -0.10 0.00 0.00 0.00 0.00 55.97 55.26 2k1m s LYS 6 Cb -0.09 -2.92 0.15 0.00 0.00 0.00 0.00 37.83 34.98 2k1m s LYS 6 CO 0.01 0.47 0.53 -0.35 0.00 0.00 0.00 175.35 176.00 2k1m n PRO 7 N -0.74 -2.06 -1.47 1.78 -0.04 -1.26 -4.83 135.00 126.39 2k1m n PRO 7 Ca -0.07 -0.85 -0.49 0.00 -0.04 0.00 0.00 63.50 62.06 2k1m n PRO 7 Cb 0.54 -0.79 -0.07 0.00 -0.04 0.00 0.00 33.50 33.15 2k1m n PRO 7 CO 0.00 0.00 0.00 1.33 -0.04 0.00 0.00 175.50 176.79 2k1m n VAL 8 N -3.65 0.19 -2.15 0.52 0.24 -1.26 -4.93 118.33 107.29 2k1m n VAL 8 Ca 0.07 -0.30 -0.30 0.00 -2.04 0.00 0.00 64.34 61.77 2k1m n VAL 8 Cb 0.28 -1.79 0.00 0.00 -1.47 0.00 0.00 33.84 30.87 2k1m n VAL 8 CO 0.00 0.00 0.00 -0.94 -2.14 0.00 0.00 176.83 173.75 2k1m s SER 9 N 7.72 6.29 -0.22 -1.34 1.04 -1.26 -4.99 113.70 120.94 2k1m s SER 9 Ca 1.09 1.30 0.15 0.00 0.48 0.00 0.00 55.95 58.97 2k1m s SER 9 Cb -0.77 -2.41 0.61 0.00 0.10 0.00 0.00 66.02 63.55 2k1m s SER 9 CO 0.46 -0.75 1.53 0.00 0.98 0.00 0.00 173.24 175.47 2k1m n ALA 10 N -2.44 3.46 -3.56 5.32 0.00 -1.26 -4.67 120.51 117.35 2k1m n ALA 10 Ca 0.05 -2.32 -0.29 0.00 0.00 0.00 0.00 53.44 50.87 2k1m n ALA 10 Cb 0.54 -0.86 -0.13 0.00 0.00 0.00 0.00 19.45 19.01 2k1m n ALA 10 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 2k1m s PHE 11 N -2.88 1.15 0.31 0.00 0.40 -1.26 -1.43 117.98 114.28 2k1m s PHE 11 Ca 0.46 -1.84 0.06 0.00 -0.60 0.00 0.00 56.93 55.01 2k1m s PHE 11 Cb 0.37 -1.27 0.74 0.00 0.51 0.00 0.00 43.02 43.38 2k1m s PHE 11 CO 0.10 -0.82 1.80 1.03 0.70 0.00 0.00 175.22 178.03 2k1m h SER 12 N 7.06 0.78 -3.01 1.36 0.87 -1.21 -3.37 113.55 116.02 2k1m h SER 12 Ca 0.01 0.08 -0.47 0.00 -1.23 0.00 0.00 61.79 60.19 2k1m h SER 12 Cb 0.96 -0.06 -0.41 0.00 -0.44 0.00 0.00 62.40 62.45 2k1m h SER 12 CO 0.35 0.31 -0.75 -0.75 -0.53 0.00 0.00 176.83 175.46 2k1m s LYS 13 N -5.83 0.08 0.24 2.24 2.36 -0.53 -4.95 119.74 113.35 2k1m s LYS 13 Ca -0.11 -0.13 -0.30 0.00 -2.55 0.00 0.00 55.97 52.88 2k1m s LYS 13 Cb 0.24 -1.73 -0.09 0.00 -1.05 0.00 0.00 37.83 35.20 2k1m s LYS 13 CO 0.80 -0.71 1.19 0.21 1.55 0.00 0.00 175.35 178.39 2k1m s LYS 14 N 2.14 4.51 -0.74 4.03 2.20 -1.26 -0.05 119.74 130.57 2k1m s LYS 14 Ca 0.03 1.92 -0.26 0.00 -0.36 0.00 0.00 55.97 57.30 2k1m s LYS 14 Cb -0.16 -3.20 -0.03 0.00 -1.51 0.00 0.00 37.83 32.93 2k1m s LYS 14 CO -0.13 -0.02 1.90 -1.25 -0.36 0.00 0.00 175.35 175.49 2k1m s PRO 15 N -0.82 2.60 0.82 4.03 0.04 -1.24 -4.88 135.00 135.56 2k1m s PRO 15 Ca 0.50 0.22 -0.13 0.00 0.04 0.00 0.00 61.00 61.63 2k1m s PRO 15 Cb -0.34 -4.68 0.09 0.00 0.04 0.00 0.00 34.50 29.62 2k1m s PRO 15 CO 0.40 -3.01 1.18 1.03 0.04 0.00 0.00 177.00 176.65 2k1m s ARG 16 N 7.03 1.57 0.68 4.56 0.52 -1.26 -4.66 118.95 127.38 2k1m s ARG 16 Ca 0.68 1.67 -0.15 0.00 -0.52 0.00 0.00 55.73 57.41 2k1m s ARG 16 Cb -0.10 -1.78 0.01 0.00 0.52 0.00 0.00 34.95 33.60 2k1m s ARG 16 CO 0.11 -2.25 1.14 -1.54 0.02 0.00 0.00 175.30 172.79 2k1m s SER 17 N -2.34 4.84 0.03 0.23 1.04 -1.26 -4.89 113.70 111.36 2k1m s SER 17 Ca 0.71 2.13 -0.06 0.00 0.48 0.00 0.00 55.95 59.21 2k1m s SER 17 Cb -0.27 -2.57 -0.01 0.00 0.10 0.00 0.00 66.02 63.28 2k1m s SER 17 CO 0.52 -1.81 0.11 0.54 0.98 0.00 0.00 173.24 173.58 2k1m s VAL 18 N -2.19 0.12 -0.07 5.02 0.11 -1.24 -5.04 120.40 117.11 2k1m s VAL 18 Ca 0.70 -0.99 0.04 0.00 -2.93 0.00 0.00 61.98 58.80 2k1m s VAL 18 Cb -0.23 -0.79 -0.01 0.00 -1.53 0.00 0.00 36.38 33.81 2k1m s VAL 18 CO 0.42 -0.55 -0.20 -1.83 -3.33 0.00 0.00 175.10 169.61 2k1m s GLU 19 N -2.34 2.73 -0.06 1.54 1.03 -1.26 -2.43 118.70 117.90 2k1m s GLU 19 Ca -0.07 -0.81 -0.06 0.00 0.03 0.00 0.00 54.97 54.06 2k1m s GLU 19 Cb -0.03 -2.32 0.02 0.00 -0.80 0.00 0.00 34.13 31.01 2k1m s GLU 19 CO -0.03 0.40 0.17 0.14 -1.33 0.00 0.00 175.26 174.61 2k1m s VAL 20 N -0.18 -0.00 0.63 1.83 -7.23 -0.93 -4.94 120.40 109.59 2k1m s VAL 20 Ca -0.02 0.01 -0.15 0.00 -1.81 0.00 0.00 61.98 60.01 2k1m s VAL 20 Cb -0.14 -0.25 -0.02 0.00 0.56 0.00 0.00 36.38 36.54 2k1m s VAL 20 CO 0.03 0.00 1.09 0.00 -0.31 0.00 0.00 175.10 175.92 2k1m s ALA 21 N 0.16 2.57 -0.27 1.32 0.00 -1.26 -1.33 121.76 122.95 2k1m s ALA 21 Ca -0.01 0.50 -0.39 0.00 0.00 0.00 0.00 51.96 52.07 2k1m s ALA 21 Cb -0.02 -3.29 -0.14 0.00 0.00 0.00 0.00 23.12 19.67 2k1m s ALA 21 CO -0.00 -1.09 1.85 0.00 0.00 0.00 0.00 175.76 176.51 2k1m n ALA 22 N -2.24 0.18 0.00 0.00 0.00 -0.97 -0.28 120.51 117.20 2k1m n ALA 22 Ca 0.10 0.30 0.00 0.00 0.00 0.00 0.00 53.44 53.84 2k1m n ALA 22 Cb 0.52 -2.31 0.00 0.00 0.00 0.00 0.00 19.45 17.66 2k1m n ALA 22 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2k1m n GLY 23 N 4.67 2.87 3.69 0.00 0.00 -0.63 -5.00 105.19 110.80 2k1m n GLY 23 Ca 0.29 -0.56 -0.40 0.00 0.00 0.00 0.00 46.02 45.35 2k1m n GLY 23 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2k1m n SER 24 N 0.86 2.24 -4.76 1.61 2.88 0.61 -4.75 113.62 112.30 2k1m n SER 24 Ca 0.00 1.02 -0.41 0.00 -1.33 0.00 0.00 58.87 58.16 2k1m n SER 24 Cb 0.00 -1.50 -0.03 0.00 -0.75 0.00 0.00 64.21 61.94 2k1m n SER 24 CO 0.00 0.00 0.00 -2.16 -1.23 0.00 0.00 175.04 171.65 2k1m s PRO 25 N -2.46 4.46 -0.04 -1.46 0.04 -1.26 -4.63 135.00 129.65 2k1m s PRO 25 Ca 0.66 2.06 -0.01 0.00 0.04 0.00 0.00 61.00 63.75 2k1m s PRO 25 Cb -0.47 -3.12 0.03 0.00 0.04 0.00 0.00 34.50 30.98 2k1m s PRO 25 CO 0.54 -0.04 0.02 0.00 0.04 0.00 0.00 177.00 177.56 2k1m s ALA 26 N -1.11 0.36 0.02 8.56 0.00 -0.31 -4.95 121.76 124.33 2k1m s ALA 26 Ca 0.47 0.12 0.07 0.00 0.00 0.00 0.00 51.96 52.63 2k1m s ALA 26 Cb -0.37 -0.47 -0.02 0.00 0.00 0.00 0.00 23.12 22.26 2k1m s ALA 26 CO 0.48 -0.25 -0.20 0.54 0.00 0.00 0.00 175.76 176.33 2k1m s VAL 27 N 1.48 1.62 -0.14 0.00 0.11 -1.26 -0.08 120.40 122.13 2k1m s VAL 27 Ca -0.03 -1.08 0.02 0.00 -2.93 0.00 0.00 61.98 57.95 2k1m s VAL 27 Cb -0.13 -1.39 0.00 0.00 -1.53 0.00 0.00 36.38 33.33 2k1m s VAL 27 CO -0.03 0.28 -0.20 -0.36 -3.33 0.00 0.00 175.10 171.46 2k1m s PHE 28 N -0.70 2.70 -0.31 1.54 0.40 -0.47 -4.95 117.98 116.19 2k1m s PHE 28 Ca 0.07 -1.19 -0.16 0.00 -0.60 0.00 0.00 56.93 55.05 2k1m s PHE 28 Cb -0.08 -1.83 -0.02 0.00 0.51 0.00 0.00 43.02 41.59 2k1m s PHE 28 CO 0.01 -0.53 0.42 -2.00 0.70 0.00 0.00 175.22 173.82 2k1m s GLU 29 N 0.76 3.80 -0.12 0.44 2.12 -1.26 -1.33 118.70 123.09 2k1m s GLU 29 Ca -0.08 -0.10 -0.00 0.00 0.36 0.00 0.00 54.97 55.15 2k1m s GLU 29 Cb -0.16 -3.74 0.03 0.00 0.26 0.00 0.00 34.13 30.53 2k1m s GLU 29 CO 0.00 -0.45 -0.07 0.00 -0.54 0.00 0.00 175.26 174.20 2k1m s ALA 30 N 2.17 1.34 -0.12 6.30 0.00 0.66 -3.60 121.76 128.51 2k1m s ALA 30 Ca 0.16 -0.60 -0.04 0.00 0.00 0.00 0.00 51.96 51.47 2k1m s ALA 30 Cb -0.16 -0.96 -0.04 0.00 0.00 0.00 0.00 23.12 21.97 2k1m s ALA 30 CO 0.11 -0.51 0.05 -2.00 0.00 0.00 0.00 175.76 173.41 2k1m s GLU 31 N 1.70 3.37 0.19 0.00 2.12 0.93 -0.00 118.70 127.01 2k1m s GLU 31 Ca 0.04 -0.33 0.01 0.00 0.36 0.00 0.00 54.97 55.05 2k1m s GLU 31 Cb -0.13 -2.99 -0.04 0.00 0.26 0.00 0.00 34.13 31.23 2k1m s GLU 31 CO -0.08 0.59 0.35 0.95 -0.54 0.00 0.00 175.26 176.53 2k1m s THR 32 N -0.55 5.26 -2.21 -1.70 -4.23 -0.50 -1.09 115.64 110.63 2k1m s THR 32 Ca 0.10 -0.57 0.23 0.00 -1.18 0.00 0.00 61.69 60.27 2k1m s THR 32 Cb -0.12 -3.76 0.54 0.00 1.34 0.00 0.00 72.50 70.50 2k1m s THR 32 CO 0.02 -0.17 1.69 1.21 -0.54 0.00 0.00 174.62 176.84 2k1m n GLU 33 N -0.73 1.45 -4.38 3.99 0.00 -0.51 -3.85 120.64 116.60 2k1m n GLU 33 Ca -0.06 -0.67 -0.19 0.00 0.00 0.00 0.00 57.16 56.25 2k1m n GLU 33 Cb 0.54 -1.39 -0.15 0.00 0.00 0.00 0.00 31.44 30.44 2k1m n GLU 33 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.13 177.63 2k1m s ARG 34 N -1.90 0.75 -0.14 5.31 3.00 -1.26 -4.94 118.95 119.76 2k1m s ARG 34 Ca 0.34 -0.33 -0.14 0.00 -1.00 0.00 0.00 55.73 54.60 2k1m s ARG 34 Cb 0.17 -0.72 -0.05 0.00 0.00 0.00 0.00 34.95 34.35 2k1m s ARG 34 CO 0.27 0.19 0.33 0.00 0.00 0.00 0.00 175.30 176.10 2k1m s ALA 35 N -0.20 3.59 0.00 6.12 0.00 -1.26 -4.14 121.76 125.87 2k1m s ALA 35 Ca 0.03 -0.40 0.00 0.00 0.00 0.00 0.00 51.96 51.60 2k1m s ALA 35 Cb -0.04 -2.43 0.00 0.00 0.00 0.00 0.00 23.12 20.66 2k1m s ALA 35 CO -0.00 0.12 0.00 0.41 0.00 0.00 0.00 175.76 176.28 2k1m n GLY 36 N 3.21 2.76 3.75 0.00 0.00 -1.26 -5.08 105.19 108.57 2k1m n GLY 36 Ca -0.11 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.57 2k1m n GLY 36 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2k1m s VAL 37 N -2.53 2.78 -0.55 1.61 -7.23 -1.26 -4.99 120.40 108.23 2k1m s VAL 37 Ca 0.00 0.39 -0.10 0.00 -1.81 0.00 0.00 61.98 60.47 2k1m s VAL 37 Cb 0.00 -2.96 0.14 0.00 0.56 0.00 0.00 36.38 34.12 2k1m s VAL 37 CO 0.00 -0.20 0.43 -0.75 -0.31 0.00 0.00 175.10 174.28 2k1m s LYS 38 N -3.88 2.69 -0.27 4.82 2.20 -1.26 -5.04 119.74 119.01 2k1m s LYS 38 Ca 0.72 -1.96 -0.28 0.00 -0.36 0.00 0.00 55.97 54.08 2k1m s LYS 38 Cb -0.25 -4.01 -0.04 0.00 -1.51 0.00 0.00 37.83 32.02 2k1m s LYS 38 CO 0.41 -1.22 2.03 0.08 -0.36 0.00 0.00 175.35 176.29 2k1m s VAL 39 N 1.03 3.22 0.01 4.02 1.01 -1.26 -4.55 120.40 123.87 2k1m s VAL 39 Ca 0.09 0.23 -0.22 0.00 0.00 0.00 0.00 61.98 62.08 2k1m s VAL 39 Cb -0.24 -3.30 -0.05 0.00 0.00 0.00 0.00 36.38 32.79 2k1m s VAL 39 CO -0.02 -0.19 0.64 -0.60 0.00 0.00 0.00 175.10 174.93 2k1m s ARG 40 N 6.04 4.36 0.13 2.72 3.00 0.96 -4.95 118.95 131.22 2k1m s ARG 40 Ca 0.91 0.81 0.06 0.00 -1.00 0.00 0.00 55.73 56.52 2k1m s ARG 40 Cb -0.28 -3.35 -0.04 0.00 0.00 0.00 0.00 34.95 31.28 2k1m s ARG 40 CO 0.34 0.34 -0.01 -1.58 0.00 0.00 0.00 175.30 174.39 2k1m s TRP 41 N -0.13 2.88 -0.13 5.12 0.52 -1.26 -0.57 118.94 125.38 2k1m s TRP 41 Ca 0.33 -0.10 -0.16 0.00 0.02 0.00 0.00 56.10 56.19 2k1m s TRP 41 Cb -0.19 -1.44 0.04 0.00 -1.15 0.00 0.00 33.47 30.73 2k1m s TRP 41 CO 0.18 0.49 0.43 -1.14 0.02 0.00 0.00 176.95 176.93 2k1m s GLN 42 N -2.61 0.57 -0.22 4.98 -0.44 0.96 -0.08 119.66 122.83 2k1m s GLN 42 Ca 0.26 0.43 0.01 0.00 -2.50 0.00 0.00 55.36 53.55 2k1m s GLN 42 Cb -0.10 0.27 0.03 0.00 -1.64 0.00 0.00 33.01 31.57 2k1m s GLN 42 CO 0.18 -0.10 -0.14 0.50 0.50 0.00 0.00 175.29 176.23 2k1m s ARG 43 N -0.16 2.75 3.05 1.67 3.00 0.86 -1.07 118.95 129.04 2k1m s ARG 43 Ca -0.03 -1.01 0.00 0.00 -1.00 0.00 0.00 55.73 53.69 2k1m s ARG 43 Cb -0.03 -2.76 0.00 0.00 0.00 0.00 0.00 34.95 32.16 2k1m s ARG 43 CO 0.02 -0.35 0.00 0.41 0.00 0.00 0.00 175.30 175.37 2k1m n GLY 44 N 4.58 0.59 0.01 8.12 0.00 -1.05 -0.56 105.19 116.86 2k1m n GLY 44 Ca -0.18 0.67 0.06 0.00 0.00 0.00 0.00 46.02 46.57 2k1m n GLY 44 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2k1m n GLY 45 N 0.00 -0.56 3.64 -0.02 0.00 -1.26 -4.95 105.19 102.04 2k1m n GLY 45 Ca 0.00 -0.31 -0.36 0.00 0.00 0.00 0.00 46.02 45.36 2k1m n GLY 45 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2k1m s SER 46 N -3.39 5.84 0.81 1.61 0.15 0.27 -5.09 113.70 113.90 2k1m s SER 46 Ca -0.04 0.08 -0.11 0.00 0.70 0.00 0.00 55.95 56.58 2k1m s SER 46 Cb 0.08 -2.03 0.08 0.00 -1.71 0.00 0.00 66.02 62.45 2k1m s SER 46 CO 0.53 0.11 1.12 1.51 1.20 0.00 0.00 173.24 177.72 2k1m s ASP 47 N 0.76 3.93 0.06 5.45 -4.77 -1.26 -0.10 116.67 120.74 2k1m s ASP 47 Ca 0.06 2.02 0.06 0.00 -3.30 0.00 0.00 52.55 51.39 2k1m s ASP 47 Cb -0.13 -2.55 -0.04 0.00 -1.09 0.00 0.00 42.92 39.12 2k1m s ASP 47 CO 0.02 -2.43 -0.13 -0.63 0.70 0.00 0.00 175.17 172.71 2k1m s ILE 48 N -2.68 3.18 0.21 2.11 1.01 0.89 -4.61 121.20 121.30 2k1m s ILE 48 Ca 0.65 -1.14 -0.23 0.00 0.00 0.00 0.00 60.65 59.93 2k1m s ILE 48 Cb -0.21 -2.41 0.05 0.00 0.01 0.00 0.00 42.46 39.90 2k1m s ILE 48 CO 0.55 0.26 0.72 -0.44 0.00 0.00 0.00 174.94 176.02 2k1m s SER 49 N -1.74 -0.36 -0.78 3.58 0.01 -1.26 -4.03 113.70 109.12 2k1m s SER 49 Ca 0.18 -0.34 -0.26 0.00 1.31 0.00 0.00 55.95 56.84 2k1m s SER 49 Cb -0.11 0.64 -0.09 0.00 0.21 0.00 0.00 66.02 66.67 2k1m s SER 49 CO 0.09 -1.13 2.22 0.00 0.41 0.00 0.00 173.24 174.83 2k1m s ALA 50 N -3.74 1.21 0.30 1.44 0.00 -1.26 -4.46 121.76 115.24 2k1m s ALA 50 Ca 0.07 -0.94 -0.19 0.00 0.00 0.00 0.00 51.96 50.90 2k1m s ALA 50 Cb -0.04 -4.53 0.06 0.00 0.00 0.00 0.00 23.12 18.62 2k1m s ALA 50 CO -0.01 -5.26 0.87 -1.54 0.00 0.00 0.00 175.76 169.81 2k1m s SER 51 N 9.87 -0.04 0.53 0.00 1.04 -1.26 -4.92 113.70 118.92 2k1m s SER 51 Ca 0.84 -0.88 -0.20 0.00 0.48 0.00 0.00 55.95 56.19 2k1m s SER 51 Cb -0.11 0.71 -0.09 0.00 0.10 0.00 0.00 66.02 66.62 2k1m s SER 51 CO 0.08 -1.38 0.62 -3.20 0.98 0.00 0.00 173.24 170.33 2k1m n ASN 52 N -1.15 -0.61 0.00 7.02 2.85 -1.26 -1.04 115.26 121.06 2k1m n ASN 52 Ca -0.06 0.81 0.00 0.00 -0.11 0.00 0.00 54.58 55.22 2k1m n ASN 52 Cb 0.60 -1.20 0.00 0.00 1.24 0.00 0.00 39.78 40.42 2k1m n ASN 52 CO 0.00 0.00 0.00 1.17 -2.11 0.00 0.00 177.26 176.32 2k1m n LYS 53 N 0.02 0.00 -3.81 1.20 4.81 -1.26 -4.92 118.16 114.21 2k1m n LYS 53 Ca 0.11 0.00 -0.12 0.00 -0.87 0.00 0.00 58.31 57.43 2k1m n LYS 53 Cb 0.45 -2.39 -0.01 0.00 0.02 0.00 0.00 35.03 33.10 2k1m n LYS 53 CO 0.00 0.00 0.00 0.66 1.17 0.00 0.00 177.40 179.23 2k1m n TYR 54 N -2.00 -1.73 -3.42 5.64 4.01 -0.21 -4.40 117.16 115.05 2k1m n TYR 54 Ca 0.00 -2.10 0.01 0.00 -0.16 0.00 0.00 57.90 55.66 2k1m n TYR 54 Cb 0.00 0.66 -0.03 0.00 -0.31 0.00 0.00 39.34 39.66 2k1m n TYR 54 CO 0.00 0.00 0.00 0.20 -0.46 0.00 0.00 176.86 176.60 2k1m s GLY 55 N -3.05 -0.58 -0.20 2.72 0.00 -0.59 -4.16 107.32 101.45 2k1m s GLY 55 Ca 0.24 2.51 -0.10 0.00 0.00 0.00 0.00 44.72 47.37 2k1m s GLY 55 CO 0.17 3.26 0.13 1.08 0.00 0.00 0.00 173.10 177.75 2k1m s LEU 56 N 2.76 4.20 -0.26 0.66 2.01 -1.26 -0.19 118.68 126.59 2k1m s LEU 56 Ca 0.01 0.22 -0.02 0.00 0.01 0.00 0.00 54.13 54.35 2k1m s LEU 56 Cb -0.11 -2.09 0.08 0.00 0.01 0.00 0.00 46.19 44.09 2k1m s LEU 56 CO -0.18 0.17 0.08 0.00 1.01 0.00 0.00 176.35 177.43 2k1m s ALA 57 N 0.40 1.24 -0.03 4.21 0.00 -0.02 -4.90 121.76 122.66 2k1m s ALA 57 Ca 0.08 -1.24 0.03 0.00 0.00 0.00 0.00 51.96 50.83 2k1m s ALA 57 Cb -0.11 -1.43 -0.03 0.00 0.00 0.00 0.00 23.12 21.55 2k1m s ALA 57 CO -0.02 -1.48 -0.09 -0.08 0.00 0.00 0.00 175.76 174.09 2k1m s THR 58 N 1.76 3.48 -0.40 0.00 -1.32 -1.26 -0.12 115.64 117.78 2k1m s THR 58 Ca 0.05 -0.70 0.02 0.00 -1.21 0.00 0.00 61.69 59.86 2k1m s THR 58 Cb -0.17 -2.45 0.15 0.00 -1.51 0.00 0.00 72.50 68.52 2k1m s THR 58 CO -0.20 0.50 0.28 -0.70 -2.21 0.00 0.00 174.62 172.29 2k1m s GLU 59 N -1.08 0.88 4.57 7.08 2.12 -0.26 -5.00 118.70 127.01 2k1m s GLU 59 Ca 0.14 -1.84 0.00 0.00 0.36 0.00 0.00 54.97 53.63 2k1m s GLU 59 Cb -0.11 -1.57 0.00 0.00 0.26 0.00 0.00 34.13 32.71 2k1m s GLU 59 CO 0.04 -1.29 0.00 0.41 -0.54 0.00 0.00 175.26 173.88 2k1m n GLY 60 N 3.36 1.79 0.00 -1.50 0.00 -1.26 -2.73 105.19 104.85 2k1m n GLY 60 Ca 0.20 -0.05 0.07 0.00 0.00 0.00 0.00 46.02 46.24 2k1m n GLY 60 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2k1m n THR 61 N 0.00 0.00 -3.38 2.61 -2.24 -1.26 -4.37 114.28 105.64 2k1m n THR 61 Ca 0.00 -0.27 -0.41 0.00 -2.27 0.00 0.00 64.05 61.10 2k1m n THR 61 Cb 0.00 0.51 -0.09 0.00 -2.10 0.00 0.00 70.33 68.64 2k1m n THR 61 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 2k1m s ARG 62 N -2.74 3.44 0.09 -0.78 0.52 -1.11 -1.40 118.95 116.97 2k1m s ARG 62 Ca -0.01 -0.50 0.02 0.00 -0.52 0.00 0.00 55.73 54.71 2k1m s ARG 62 Cb 0.10 -3.85 -0.04 0.00 0.52 0.00 0.00 34.95 31.68 2k1m s ARG 62 CO 0.60 -0.61 0.18 -1.01 0.02 0.00 0.00 175.30 174.48 2k1m s HIS 63 N 2.05 3.39 -0.09 -0.53 3.76 1.00 -1.11 115.29 123.76 2k1m s HIS 63 Ca 0.12 0.16 -0.04 0.00 -0.15 0.00 0.00 55.06 55.15 2k1m s HIS 63 Cb -0.17 -1.69 0.05 0.00 1.11 0.00 0.00 32.58 31.89 2k1m s HIS 63 CO 0.12 0.55 0.18 0.99 -0.85 0.00 0.00 174.74 175.73 2k1m s THR 64 N -1.54 -0.24 -0.38 1.30 2.01 0.83 -0.25 115.64 117.37 2k1m s THR 64 Ca 0.33 0.31 -0.14 0.00 0.31 0.00 0.00 61.69 62.50 2k1m s THR 64 Cb -0.12 -0.31 0.01 0.00 0.01 0.00 0.00 72.50 72.08 2k1m s THR 64 CO 0.26 0.13 0.26 -0.22 -0.69 0.00 0.00 174.62 174.36 2k1m s LEU 65 N 2.10 4.83 -0.15 4.42 2.96 -0.44 -0.84 118.68 131.54 2k1m s LEU 65 Ca 0.00 -0.74 -0.16 0.00 -0.22 0.00 0.00 54.13 53.02 2k1m s LEU 65 Cb -0.12 -2.13 -0.04 0.00 0.50 0.00 0.00 46.19 44.40 2k1m s LEU 65 CO -0.06 -0.36 0.38 -0.89 -1.32 0.00 0.00 176.35 174.09 2k1m s THR 66 N 1.68 5.25 -0.26 3.68 2.01 0.74 -1.37 115.64 127.36 2k1m s THR 66 Ca 0.05 0.72 -0.02 0.00 0.31 0.00 0.00 61.69 62.75 2k1m s THR 66 Cb -0.18 -3.71 0.08 0.00 0.01 0.00 0.00 72.50 68.70 2k1m s THR 66 CO 0.10 0.34 0.08 -0.69 -0.69 0.00 0.00 174.62 173.76 2k1m s VAL 67 N 0.66 0.52 -0.13 3.82 1.01 0.89 -1.54 120.40 125.62 2k1m s VAL 67 Ca 0.20 -0.93 0.19 0.00 0.00 0.00 0.00 61.98 61.44 2k1m s VAL 67 Cb -0.14 -1.26 -0.17 0.00 0.00 0.00 0.00 36.38 34.81 2k1m s VAL 67 CO 0.07 -0.51 0.69 0.54 0.00 0.00 0.00 175.10 175.88 2k1m n ARG 68 N 5.02 0.64 0.00 2.72 3.00 -1.26 -1.16 116.66 125.61 2k1m n ARG 68 Ca -0.05 0.10 0.12 0.00 -0.01 0.00 0.00 57.85 58.00 2k1m n ARG 68 Cb 0.44 -1.72 0.65 0.00 0.00 0.00 0.00 32.46 31.83 2k1m n ARG 68 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.63 175.72 2k1m n GLU 69 N -2.72 0.48 -1.60 5.56 0.00 -1.26 -4.59 120.64 116.51 2k1m n GLU 69 Ca -0.10 0.04 -0.46 0.00 0.00 0.00 0.00 57.16 56.64 2k1m n GLU 69 Cb 0.79 -1.50 -0.02 0.00 0.00 0.00 0.00 31.44 30.71 2k1m n GLU 69 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.13 178.68 2k1m n VAL 70 N -1.20 1.52 -2.16 6.31 3.14 -1.25 -4.80 118.33 119.89 2k1m n VAL 70 Ca 0.14 -0.38 0.00 0.00 -2.96 0.00 0.00 64.34 61.14 2k1m n VAL 70 Cb 0.16 -1.01 0.00 0.00 -1.06 0.00 0.00 33.84 31.93 2k1m n VAL 70 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 2k1m n GLY 71 N 1.58 3.37 0.14 7.55 0.00 -1.26 -1.60 105.19 114.96 2k1m n GLY 71 Ca 0.11 -0.87 0.12 0.00 0.00 0.00 0.00 46.02 45.39 2k1m n GLY 71 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2k1m n PRO 72 N 0.00 0.20 0.02 1.61 -0.04 -1.26 -2.07 135.00 133.46 2k1m n PRO 72 Ca 0.00 0.44 0.12 0.00 -0.04 0.00 0.00 63.50 64.01 2k1m n PRO 72 Cb 0.00 -1.89 0.20 0.00 -0.04 0.00 0.00 33.50 31.77 2k1m n PRO 72 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2k1m n ALA 73 N -1.79 3.39 0.82 0.55 0.00 -1.26 -3.69 120.51 118.53 2k1m n ALA 73 Ca 0.02 -0.33 0.12 0.00 0.00 0.00 0.00 53.44 53.25 2k1m n ALA 73 Cb 0.23 -1.11 0.24 0.00 0.00 0.00 0.00 19.45 18.81 2k1m n ALA 73 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 2k1m n ASP 74 N -1.71 2.80 -4.19 0.00 2.03 -0.88 -4.76 116.55 109.84 2k1m n ASP 74 Ca 0.04 -1.89 -0.37 0.00 0.52 0.00 0.00 54.79 53.09 2k1m n ASP 74 Cb 0.37 -0.12 -0.04 0.00 -0.72 0.00 0.00 41.12 40.61 2k1m n ASP 74 CO 0.00 0.00 0.00 1.67 -1.92 0.00 0.00 177.20 176.95 2k1m n GLN 75 N 1.11 1.94 0.00 -0.67 7.27 -1.24 -4.64 117.38 121.15 2k1m n GLN 75 Ca 0.17 -2.41 0.00 0.00 0.07 0.00 0.00 57.00 54.83 2k1m n GLN 75 Cb 0.53 -3.39 0.00 0.00 2.41 0.00 0.00 30.24 29.79 2k1m n GLN 75 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 2k1m n GLY 76 N 5.16 4.38 2.97 1.69 0.00 -1.25 -5.03 105.19 113.10 2k1m n GLY 76 Ca 0.48 -0.56 -0.24 0.00 0.00 0.00 0.00 46.02 45.70 2k1m n GLY 76 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2k1m s SER 77 N 1.03 1.64 -0.06 1.61 1.04 -1.26 -3.83 113.70 113.87 2k1m s SER 77 Ca 0.00 -0.25 -0.13 0.00 0.48 0.00 0.00 55.95 56.04 2k1m s SER 77 Cb 0.00 -0.73 -0.05 0.00 0.10 0.00 0.00 66.02 65.34 2k1m s SER 77 CO 0.00 -0.02 0.34 -0.31 0.98 0.00 0.00 173.24 174.23 2k1m s TYR 78 N 0.92 3.64 -0.02 5.02 1.51 0.12 -2.54 117.35 126.00 2k1m s TYR 78 Ca -0.10 0.82 0.05 0.00 -1.01 0.00 0.00 57.07 56.83 2k1m s TYR 78 Cb -0.15 -2.25 -0.01 0.00 -0.11 0.00 0.00 41.96 39.44 2k1m s TYR 78 CO 0.01 0.56 -0.18 0.00 -1.11 0.00 0.00 175.55 174.83 2k1m s ALA 79 N -0.67 1.50 -0.13 3.71 0.00 -0.23 -0.73 121.76 125.21 2k1m s ALA 79 Ca 0.21 -0.76 -0.06 0.00 0.00 0.00 0.00 51.96 51.35 2k1m s ALA 79 Cb -0.15 -0.40 0.05 0.00 0.00 0.00 0.00 23.12 22.62 2k1m s ALA 79 CO 0.10 0.35 0.30 0.54 0.00 0.00 0.00 175.76 177.05 2k1m s VAL 80 N -0.35 -0.14 0.14 0.00 0.11 -0.09 -0.03 120.40 120.05 2k1m s VAL 80 Ca 0.05 0.16 0.10 0.00 -2.93 0.00 0.00 61.98 59.36 2k1m s VAL 80 Cb -0.08 -0.46 -0.04 0.00 -1.53 0.00 0.00 36.38 34.27 2k1m s VAL 80 CO -0.00 0.07 -0.23 -0.63 -3.33 0.00 0.00 175.10 170.98 2k1m s ILE 81 N 1.57 2.52 -0.23 7.04 1.01 0.27 -1.54 121.20 131.85 2k1m s ILE 81 Ca -0.07 -1.70 -0.04 0.00 0.00 0.00 0.00 60.65 58.84 2k1m s ILE 81 Cb -0.10 -2.15 0.09 0.00 0.01 0.00 0.00 42.46 40.31 2k1m s ILE 81 CO -0.10 0.06 0.18 0.00 0.00 0.00 0.00 174.94 175.07 2k1m s ALA 82 N -1.20 0.11 0.00 9.38 0.00 -0.56 -0.03 121.76 129.46 2k1m s ALA 82 Ca 0.17 -0.34 0.00 0.00 0.00 0.00 0.00 51.96 51.79 2k1m s ALA 82 Cb -0.10 -1.34 0.00 0.00 0.00 0.00 0.00 23.12 21.68 2k1m s ALA 82 CO 0.08 -1.40 0.00 0.41 0.00 0.00 0.00 175.76 174.86 2k1m n GLY 83 N 5.29 0.90 0.00 0.00 0.00 -1.26 -2.20 105.19 107.92 2k1m n GLY 83 Ca -0.05 0.46 0.00 0.00 0.00 0.00 0.00 46.02 46.43 2k1m n GLY 83 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2k1m n SER 84 N 3.89 4.35 -4.77 1.61 3.41 -1.26 -5.05 113.62 115.80 2k1m n SER 84 Ca 0.00 0.00 -0.38 0.00 -0.26 0.00 0.00 58.87 58.23 2k1m n SER 84 Cb 0.00 0.29 -0.02 0.00 -0.26 0.00 0.00 64.21 64.22 2k1m n SER 84 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 2k1m s SER 85 N -3.30 6.48 -0.09 4.04 0.15 -0.93 -5.04 113.70 115.01 2k1m s SER 85 Ca 0.00 2.32 0.00 0.00 0.70 0.00 0.00 55.95 58.97 2k1m s SER 85 Cb 0.00 -2.61 0.02 0.00 -1.71 0.00 0.00 66.02 61.72 2k1m s SER 85 CO 0.00 -0.70 -0.08 -0.75 1.20 0.00 0.00 173.24 172.91 2k1m s LYS 86 N -2.38 1.40 0.04 5.44 2.20 -1.26 -1.50 119.74 123.68 2k1m s LYS 86 Ca 0.58 -0.25 0.03 0.00 -0.36 0.00 0.00 55.97 55.97 2k1m s LYS 86 Cb -0.30 -1.37 -0.02 0.00 -1.51 0.00 0.00 37.83 34.63 2k1m s LYS 86 CO 0.37 -0.16 -0.09 0.14 -0.36 0.00 0.00 175.35 175.26 2k1m s VAL 87 N 1.31 0.63 0.02 4.02 -7.23 -0.59 -5.03 120.40 113.52 2k1m s VAL 87 Ca -0.03 -0.93 0.01 0.00 -1.81 0.00 0.00 61.98 59.22 2k1m s VAL 87 Cb -0.14 -0.64 -0.01 0.00 0.56 0.00 0.00 36.38 36.15 2k1m s VAL 87 CO -0.03 -0.23 -0.04 -0.54 -0.31 0.00 0.00 175.10 173.94 2k1m s LYS 88 N -1.27 0.31 0.15 4.82 1.02 -1.26 -0.91 119.74 122.59 2k1m s LYS 88 Ca -0.06 -0.41 0.04 0.00 0.02 0.00 0.00 55.97 55.56 2k1m s LYS 88 Cb -0.08 -0.13 -0.04 0.00 -0.52 0.00 0.00 37.83 37.06 2k1m s LYS 88 CO 0.01 0.02 -0.10 -0.59 -0.92 0.00 0.00 175.35 173.77 2k1m s PHE 89 N -0.81 1.25 -0.12 3.18 -0.71 0.09 -4.99 117.98 115.87 2k1m s PHE 89 Ca -0.07 -0.77 -0.11 0.00 -1.04 0.00 0.00 56.93 54.94 2k1m s PHE 89 Cb -0.06 -0.64 -0.05 0.00 -1.21 0.00 0.00 43.02 41.06 2k1m s PHE 89 CO -0.00 0.06 0.24 -0.51 -1.34 0.00 0.00 175.22 173.67 2k1m s ASP 90 N -3.16 6.47 -0.39 1.98 1.11 -1.26 0.12 116.67 121.53 2k1m s ASP 90 Ca 0.17 0.55 -0.05 0.00 0.18 0.00 0.00 52.55 53.40 2k1m s ASP 90 Cb 0.03 -2.15 0.09 0.00 1.07 0.00 0.00 42.92 41.96 2k1m s ASP 90 CO 0.00 0.27 0.18 -0.22 1.18 0.00 0.00 175.17 176.58 2k1m s LEU 91 N -0.40 4.92 0.33 1.23 1.98 -1.25 -3.63 118.68 121.86 2k1m s LEU 91 Ca 0.16 -1.68 -0.17 0.00 -2.89 0.00 0.00 54.13 49.56 2k1m s LEU 91 Cb -0.13 -1.86 -0.09 0.00 0.66 0.00 0.00 46.19 44.77 2k1m s LEU 91 CO 0.05 -0.48 0.78 -0.54 -1.89 0.00 0.00 176.35 174.27 2k1m s LYS 92 N 1.27 4.08 -0.04 1.98 3.01 -1.02 -3.91 119.74 125.11 2k1m s LYS 92 Ca 0.03 0.78 0.06 0.00 -1.01 0.00 0.00 55.97 55.84 2k1m s LYS 92 Cb -0.22 -2.45 -0.02 0.00 -1.01 0.00 0.00 37.83 34.13 2k1m s LYS 92 CO -0.01 0.15 -0.23 0.08 0.51 0.00 0.00 175.35 175.85 2k1m s VAL 93 N -1.96 2.24 0.01 3.17 1.01 -1.26 -2.19 120.40 121.43 2k1m s VAL 93 Ca 0.54 -1.02 -0.06 0.00 0.00 0.00 0.00 61.98 61.44 2k1m s VAL 93 Cb -0.11 -1.81 -0.05 0.00 0.00 0.00 0.00 36.38 34.42 2k1m s VAL 93 CO 0.17 0.58 0.27 -0.63 0.00 0.00 0.00 175.10 175.49 2k1m s ILE 94 N -0.47 5.30 -0.44 2.22 1.01 -0.44 -4.89 121.20 123.49 2k1m s ILE 94 Ca 0.06 0.15 0.04 0.00 0.00 0.00 0.00 60.65 60.89 2k1m s ILE 94 Cb -0.11 -3.57 0.03 0.00 0.01 0.00 0.00 42.46 38.82 2k1m s ILE 94 CO 0.01 0.36 0.61 1.21 0.00 0.00 0.00 174.94 177.13