#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 2.33 0.82 0.54 8.01 -1.26 -5.02 118.70 124.11 2k1m s GLU 2 Ca 0.00 1.07 -0.11 0.00 0.01 0.00 0.00 54.97 55.94 2k1m s GLU 2 Cb 0.00 -1.91 0.08 0.00 -4.31 0.00 0.00 34.13 27.99 2k1m s GLU 2 CO 0.00 -1.56 1.09 -1.25 0.01 0.00 0.00 175.26 173.55 2k1m s PRO 3 N -4.95 1.90 -0.12 0.39 0.04 -1.26 -5.00 135.00 125.99 2k1m s PRO 3 Ca 0.61 1.05 -0.06 0.00 0.04 0.00 0.00 61.00 62.64 2k1m s PRO 3 Cb -0.16 -1.86 -0.26 0.00 0.04 0.00 0.00 34.50 32.25 2k1m s PRO 3 CO 0.56 -1.86 0.35 0.41 0.04 0.00 0.00 177.00 176.49 2k1m n GLY 4 N -1.17 -0.56 2.97 0.56 0.00 -1.26 -4.97 105.19 100.77 2k1m n GLY 4 Ca 0.08 -0.27 -0.12 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.56 0.31 0.40 1.61 3.01 -1.26 -5.16 119.74 116.09 2k1m s LYS 5 Ca -0.23 -0.45 -0.01 0.00 -1.01 0.00 0.00 55.97 54.28 2k1m s LYS 5 Cb 0.07 -0.09 -0.03 0.00 -1.01 0.00 0.00 37.83 36.77 2k1m s LYS 5 CO 0.76 0.01 0.63 0.15 0.51 0.00 0.00 175.35 177.42 2k1m s LYS 6 N -0.96 3.43 0.98 1.68 1.02 -1.26 -5.10 119.74 119.53 2k1m s LYS 6 Ca -0.08 -0.21 -0.16 0.00 0.02 0.00 0.00 55.97 55.53 2k1m s LYS 6 Cb -0.07 -2.57 0.24 0.00 -0.52 0.00 0.00 37.83 34.92 2k1m s LYS 6 CO -0.00 -0.01 0.87 -0.35 -0.92 0.00 0.00 175.35 174.93 2k1m n PRO 7 N -1.96 -2.72 -1.52 -1.68 -0.04 -1.26 -4.85 135.00 120.96 2k1m n PRO 7 Ca -0.02 -1.39 -0.45 0.00 -0.04 0.00 0.00 63.50 61.60 2k1m n PRO 7 Cb 0.56 -1.30 -0.05 0.00 -0.04 0.00 0.00 33.50 32.67 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 -4.39 0.19 -1.95 0.52 0.24 -1.26 -4.89 118.33 106.79 2k1m n VAL 8 Ca 0.12 -0.42 -0.41 0.00 -2.04 0.00 0.00 64.34 61.60 2k1m n VAL 8 Cb 0.47 -2.14 -0.01 0.00 -1.47 0.00 0.00 33.84 30.69 2k1m n VAL 8 CO 0.00 0.00 0.00 -0.55 -2.14 0.00 0.00 176.83 174.14 2k1m s SER 9 N 8.60 6.55 -0.09 -1.34 0.15 -1.26 -4.92 113.70 121.39 2k1m s SER 9 Ca 1.06 2.86 0.13 0.00 0.70 0.00 0.00 55.95 60.69 2k1m s SER 9 Cb -0.56 -2.65 0.36 0.00 -1.71 0.00 0.00 66.02 61.45 2k1m s SER 9 CO 0.40 -0.73 1.28 0.00 1.20 0.00 0.00 173.24 175.39 2k1m n ALA 10 N 0.97 2.49 -3.64 5.45 0.00 -1.26 -4.66 120.51 119.85 2k1m n ALA 10 Ca 0.02 -1.78 -0.29 0.00 0.00 0.00 0.00 53.44 51.39 2k1m n ALA 10 Cb 0.40 -0.49 -0.13 0.00 0.00 0.00 0.00 19.45 19.24 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 -1.96 1.57 0.23 0.00 0.40 -1.26 -1.35 117.98 115.60 2k1m s PHE 11 Ca 0.29 -2.11 -0.07 0.00 -0.60 0.00 0.00 56.93 54.44 2k1m s PHE 11 Cb 0.21 -1.58 0.37 0.00 0.51 0.00 0.00 43.02 42.53 2k1m s PHE 11 CO 0.09 -0.81 1.72 0.66 0.70 0.00 0.00 175.22 177.59 2k1m h SER 12 N 6.98 0.16 -3.28 1.36 4.64 -1.12 -3.38 113.55 118.91 2k1m h SER 12 Ca -0.01 0.11 -0.53 0.00 -0.47 0.00 0.00 61.79 60.89 2k1m h SER 12 Cb 0.95 0.11 -0.40 0.00 -0.31 0.00 0.00 62.40 62.76 2k1m h SER 12 CO 0.42 0.07 -0.77 -0.75 -0.87 0.00 0.00 176.83 174.93 2k1m s LYS 13 N -6.06 0.74 0.18 4.77 2.47 -0.51 -4.97 119.74 116.35 2k1m s LYS 13 Ca -0.13 -0.55 -0.30 0.00 -1.56 0.00 0.00 55.97 53.44 2k1m s LYS 13 Cb 0.19 -2.12 -0.08 0.00 -1.46 0.00 0.00 37.83 34.36 2k1m s LYS 13 CO 0.75 -0.68 1.23 0.21 0.16 0.00 0.00 175.35 177.02 2k1m s LYS 14 N 1.80 4.45 -0.97 4.03 2.36 -1.26 -0.97 119.74 129.18 2k1m s LYS 14 Ca -0.00 1.92 -0.24 0.00 -2.55 0.00 0.00 55.97 55.10 2k1m s LYS 14 Cb -0.17 -3.23 -0.06 0.00 -1.05 0.00 0.00 37.83 33.32 2k1m s LYS 14 CO -0.10 -0.15 1.94 -1.25 1.55 0.00 0.00 175.35 177.34 2k1m s PRO 15 N -0.09 2.54 1.08 4.03 0.04 -1.23 -4.90 135.00 136.48 2k1m s PRO 15 Ca 0.55 -0.50 -0.17 0.00 0.04 0.00 0.00 61.00 60.91 2k1m s PRO 15 Cb -0.34 -5.11 0.08 0.00 0.04 0.00 0.00 34.50 29.18 2k1m s PRO 15 CO 0.36 -3.52 0.06 0.54 0.04 0.00 0.00 177.00 174.49 2k1m n ARG 16 N 8.72 -1.27 -2.07 4.56 1.74 -1.26 -4.67 116.66 122.41 2k1m n ARG 16 Ca 0.41 -0.35 -0.32 0.00 -0.77 0.00 0.00 57.85 56.82 2k1m n ARG 16 Cb 0.47 -1.72 0.00 0.00 -1.02 0.00 0.00 32.46 30.19 2k1m n ARG 16 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 2k1m s SER 17 N -1.86 6.00 0.02 0.55 1.04 -1.26 -4.90 113.70 113.28 2k1m s SER 17 Ca 0.56 1.70 -0.06 0.00 0.48 0.00 0.00 55.95 58.62 2k1m s SER 17 Cb -0.14 -2.52 -0.00 0.00 0.10 0.00 0.00 66.02 63.46 2k1m s SER 17 CO 0.67 -1.02 0.11 0.54 0.98 0.00 0.00 173.24 174.52 2k1m s VAL 18 N -2.62 0.10 -0.12 5.02 0.11 -1.23 -5.04 120.40 116.62 2k1m s VAL 18 Ca 0.61 -0.85 0.01 0.00 -2.93 0.00 0.00 61.98 58.82 2k1m s VAL 18 Cb -0.14 -0.58 -0.01 0.00 -1.53 0.00 0.00 36.38 34.11 2k1m s VAL 18 CO 0.39 -0.47 -0.14 -1.83 -3.33 0.00 0.00 175.10 169.72 2k1m s GLU 19 N -1.84 3.25 -0.01 1.54 -1.05 -1.26 -2.03 118.70 117.31 2k1m s GLU 19 Ca -0.11 -0.70 0.00 0.00 -0.15 0.00 0.00 54.97 54.01 2k1m s GLU 19 Cb -0.06 -2.57 0.01 0.00 -0.44 0.00 0.00 34.13 31.07 2k1m s GLU 19 CO -0.01 0.26 -0.01 0.14 0.95 0.00 0.00 175.26 176.59 2k1m s VAL 20 N 0.22 0.11 0.65 1.83 -7.23 -0.83 -4.92 120.40 110.22 2k1m s VAL 20 Ca -0.09 -0.01 -0.15 0.00 -1.81 0.00 0.00 61.98 59.91 2k1m s VAL 20 Cb -0.15 -0.13 -0.01 0.00 0.56 0.00 0.00 36.38 36.65 2k1m s VAL 20 CO 0.05 0.05 1.11 0.00 -0.31 0.00 0.00 175.10 176.00 2k1m s ALA 21 N 0.23 2.51 -0.30 1.32 0.00 -1.26 -1.39 121.76 122.88 2k1m s ALA 21 Ca -0.02 0.54 -0.38 0.00 0.00 0.00 0.00 51.96 52.11 2k1m s ALA 21 Cb -0.04 -3.31 -0.14 0.00 0.00 0.00 0.00 23.12 19.64 2k1m s ALA 21 CO -0.01 -1.19 1.96 0.00 0.00 0.00 0.00 175.76 176.52 2k1m n ALA 22 N -2.31 0.46 0.00 0.00 0.00 -0.90 -0.22 120.51 117.54 2k1m n ALA 22 Ca 0.10 0.19 0.00 0.00 0.00 0.00 0.00 53.44 53.73 2k1m n ALA 22 Cb 0.52 -2.37 0.00 0.00 0.00 0.00 0.00 19.45 17.60 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 5.33 3.05 3.69 0.00 0.00 -0.59 -4.99 105.19 111.68 2k1m n GLY 23 Ca 0.33 -0.63 -0.40 0.00 0.00 0.00 0.00 46.02 45.33 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 0.75 2.14 -4.76 1.61 2.88 0.70 -4.77 113.62 112.17 2k1m n SER 24 Ca 0.00 1.02 -0.41 0.00 -1.33 0.00 0.00 58.87 58.15 2k1m n SER 24 Cb 0.00 -1.48 -0.03 0.00 -0.75 0.00 0.00 64.21 61.95 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 -2.44 4.44 -0.07 -1.46 0.04 -1.26 -4.66 135.00 129.59 2k1m s PRO 25 Ca 0.66 2.06 0.01 0.00 0.04 0.00 0.00 61.00 63.76 2k1m s PRO 25 Cb -0.48 -3.14 0.02 0.00 0.04 0.00 0.00 34.50 30.95 2k1m s PRO 25 CO 0.54 -0.09 -0.07 0.00 0.04 0.00 0.00 177.00 177.42 2k1m s ALA 26 N -0.80 1.04 0.03 8.56 0.00 -0.35 -4.95 121.76 125.28 2k1m s ALA 26 Ca 0.50 -0.31 0.07 0.00 0.00 0.00 0.00 51.96 52.22 2k1m s ALA 26 Cb -0.37 -0.65 -0.02 0.00 0.00 0.00 0.00 23.12 22.08 2k1m s ALA 26 CO 0.46 -0.15 -0.21 0.08 0.00 0.00 0.00 175.76 175.93 2k1m s VAL 27 N 1.21 1.67 -0.10 0.00 1.01 -1.26 -0.09 120.40 122.84 2k1m s VAL 27 Ca -0.05 -1.11 0.03 0.00 0.00 0.00 0.00 61.98 60.85 2k1m s VAL 27 Cb -0.14 -1.43 0.01 0.00 0.00 0.00 0.00 36.38 34.82 2k1m s VAL 27 CO -0.02 0.29 -0.20 -0.36 0.00 0.00 0.00 175.10 174.81 2k1m s PHE 28 N -0.70 2.28 -0.31 5.22 0.40 -0.34 -4.96 117.98 119.57 2k1m s PHE 28 Ca 0.08 -0.98 -0.14 0.00 -0.60 0.00 0.00 56.93 55.29 2k1m s PHE 28 Cb -0.09 -1.56 -0.03 0.00 0.51 0.00 0.00 43.02 41.85 2k1m s PHE 28 CO 0.01 -0.43 0.30 -2.00 0.70 0.00 0.00 175.22 173.80 2k1m s GLU 29 N 0.58 3.77 -0.12 0.44 2.12 -1.26 -1.35 118.70 122.88 2k1m s GLU 29 Ca -0.14 -0.31 -0.01 0.00 0.36 0.00 0.00 54.97 54.87 2k1m s GLU 29 Cb -0.17 -3.73 0.03 0.00 0.26 0.00 0.00 34.13 30.52 2k1m s GLU 29 CO 0.05 -0.36 -0.05 0.00 -0.54 0.00 0.00 175.26 174.35 2k1m s ALA 30 N 1.92 1.21 -0.09 6.30 0.00 0.09 -3.50 121.76 127.70 2k1m s ALA 30 Ca 0.11 -0.51 0.00 0.00 0.00 0.00 0.00 51.96 51.55 2k1m s ALA 30 Cb -0.16 -0.92 -0.03 0.00 0.00 0.00 0.00 23.12 22.01 2k1m s ALA 30 CO 0.11 -0.51 -0.07 -1.21 0.00 0.00 0.00 175.76 174.08 2k1m s GLU 31 N 1.76 2.94 0.39 0.00 2.02 -0.15 -0.05 118.70 125.61 2k1m s GLU 31 Ca 0.04 -0.55 -0.01 0.00 0.02 0.00 0.00 54.97 54.47 2k1m s GLU 31 Cb -0.13 -2.65 -0.03 0.00 0.10 0.00 0.00 34.13 31.42 2k1m s GLU 31 CO -0.08 0.57 0.62 0.95 0.02 0.00 0.00 175.26 177.34 2k1m s THR 32 N -0.54 4.96 -2.18 3.63 -4.23 -0.10 -0.95 115.64 116.23 2k1m s THR 32 Ca 0.08 -0.29 0.23 0.00 -1.18 0.00 0.00 61.69 60.52 2k1m s THR 32 Cb -0.12 -3.83 0.55 0.00 1.34 0.00 0.00 72.50 70.44 2k1m s THR 32 CO 0.02 -0.62 1.72 1.21 -0.54 0.00 0.00 174.62 176.41 2k1m n GLU 33 N -1.93 1.39 -3.73 3.99 2.13 -0.46 -3.67 120.64 118.35 2k1m n GLU 33 Ca -0.03 -0.57 -0.14 0.00 0.66 0.00 0.00 57.16 57.08 2k1m n GLU 33 Cb 0.56 -1.39 -0.09 0.00 0.27 0.00 0.00 31.44 30.80 2k1m n GLU 33 CO 0.00 0.00 0.00 0.50 -0.41 0.00 0.00 177.13 177.22 2k1m s ARG 34 N -1.92 0.68 0.15 5.31 3.52 -1.26 -4.92 118.95 120.50 2k1m s ARG 34 Ca 0.34 -0.02 0.01 0.00 -0.13 0.00 0.00 55.73 55.92 2k1m s ARG 34 Cb 0.17 0.31 -0.04 0.00 -1.56 0.00 0.00 34.95 33.83 2k1m s ARG 34 CO 0.27 -0.18 0.30 0.00 -0.81 0.00 0.00 175.30 174.89 2k1m s ALA 35 N -1.06 3.93 0.00 6.12 0.00 -1.26 -4.53 121.76 124.97 2k1m s ALA 35 Ca -0.11 -0.93 0.00 0.00 0.00 0.00 0.00 51.96 50.92 2k1m s ALA 35 Cb -0.04 -1.86 0.00 0.00 0.00 0.00 0.00 23.12 21.22 2k1m s ALA 35 CO 0.04 0.56 0.00 0.41 0.00 0.00 0.00 175.76 176.78 2k1m n GLY 36 N -0.42 3.11 3.76 0.00 0.00 -1.26 -5.05 105.19 105.33 2k1m n GLY 36 Ca -0.06 -0.88 -0.41 0.00 0.00 0.00 0.00 46.02 44.68 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 -0.17 3.30 0.11 1.61 -7.23 -1.26 -5.01 120.40 111.74 2k1m s VAL 37 Ca 0.00 1.24 -0.23 0.00 -1.81 0.00 0.00 61.98 61.18 2k1m s VAL 37 Cb 0.00 -3.79 -0.07 0.00 0.56 0.00 0.00 36.38 33.08 2k1m s VAL 37 CO 0.00 0.27 0.71 -0.75 -0.31 0.00 0.00 175.10 175.02 2k1m s LYS 38 N -1.19 4.45 -0.33 4.82 2.20 -1.26 -4.93 119.74 123.50 2k1m s LYS 38 Ca 0.48 1.01 -0.16 0.00 -0.36 0.00 0.00 55.97 56.94 2k1m s LYS 38 Cb -0.34 -3.28 -0.01 0.00 -1.51 0.00 0.00 37.83 32.68 2k1m s LYS 38 CO 0.43 0.52 0.41 0.08 -0.36 0.00 0.00 175.35 176.43 2k1m s VAL 39 N -0.86 5.12 0.04 4.02 1.01 -1.26 -3.98 120.40 124.49 2k1m s VAL 39 Ca 0.34 0.23 -0.20 0.00 0.00 0.00 0.00 61.98 62.35 2k1m s VAL 39 Cb -0.21 -3.84 -0.06 0.00 0.00 0.00 0.00 36.38 32.26 2k1m s VAL 39 CO 0.23 -0.08 0.60 -0.60 0.00 0.00 0.00 175.10 175.25 2k1m s ARG 40 N 2.14 4.29 -0.04 2.72 3.00 0.94 -4.95 118.95 127.04 2k1m s ARG 40 Ca 0.14 0.78 0.06 0.00 -1.00 0.00 0.00 55.73 55.71 2k1m s ARG 40 Cb -0.16 -3.29 -0.02 0.00 0.00 0.00 0.00 34.95 31.48 2k1m s ARG 40 CO 0.12 0.50 -0.21 -1.58 0.00 0.00 0.00 175.30 174.13 2k1m s TRP 41 N -0.67 2.51 -0.00 5.12 0.52 -1.26 -0.68 118.94 124.48 2k1m s TRP 41 Ca 0.31 -0.38 0.00 0.00 0.02 0.00 0.00 56.10 56.04 2k1m s TRP 41 Cb -0.19 -1.58 0.00 0.00 -1.15 0.00 0.00 33.47 30.55 2k1m s TRP 41 CO 0.19 0.01 -0.00 -1.14 0.02 0.00 0.00 176.95 176.03 2k1m s GLN 42 N -0.55 0.04 0.34 4.98 0.74 0.95 -0.05 119.66 126.11 2k1m s GLN 42 Ca 0.08 0.01 0.07 0.00 0.05 0.00 0.00 55.36 55.56 2k1m s GLN 42 Cb -0.11 -0.08 -0.01 0.00 1.10 0.00 0.00 33.01 33.91 2k1m s GLN 42 CO 0.01 -0.01 0.44 0.50 -0.55 0.00 0.00 175.29 175.67 2k1m s ARG 43 N 0.14 3.01 -0.85 1.67 3.52 0.62 -0.57 118.95 126.49 2k1m s ARG 43 Ca -0.01 -1.10 -0.25 0.00 -0.13 0.00 0.00 55.73 54.24 2k1m s ARG 43 Cb -0.02 -2.74 -0.08 0.00 -1.56 0.00 0.00 34.95 30.56 2k1m s ARG 43 CO -0.00 0.05 2.11 0.20 -0.81 0.00 0.00 175.30 176.84 2k1m s GLY 44 N -4.14 -0.18 0.00 8.12 0.00 -0.60 -2.49 107.32 108.03 2k1m s GLY 44 Ca 0.45 -1.22 0.00 0.00 0.00 0.00 0.00 44.72 43.94 2k1m s GLY 44 CO 0.30 3.76 0.00 0.61 0.00 0.00 0.00 173.10 177.77 2k1m n GLY 45 N 6.81 3.98 3.15 0.20 0.00 -1.26 -4.89 105.19 113.17 2k1m n GLY 45 Ca 0.42 -0.93 -0.10 0.00 0.00 0.00 0.00 46.02 45.42 2k1m n GLY 45 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2k1m s SER 46 N 0.00 0.14 0.70 1.61 0.01 -1.04 -5.16 113.70 109.95 2k1m s SER 46 Ca 0.00 -0.51 -0.12 0.00 1.31 0.00 0.00 55.95 56.63 2k1m s SER 46 Cb 0.00 0.26 0.01 0.00 0.21 0.00 0.00 66.02 66.50 2k1m s SER 46 CO 0.00 -0.56 1.07 1.51 0.41 0.00 0.00 173.24 175.67 2k1m s ASP 47 N -2.24 5.22 0.07 2.44 -4.77 -1.26 -0.27 116.67 115.86 2k1m s ASP 47 Ca -0.03 1.72 0.08 0.00 -3.30 0.00 0.00 52.55 51.01 2k1m s ASP 47 Cb 0.00 -2.51 -0.04 0.00 -1.09 0.00 0.00 42.92 39.28 2k1m s ASP 47 CO -0.05 -1.55 -0.16 -0.63 0.70 0.00 0.00 175.17 173.47 2k1m s ILE 48 N -2.88 2.93 0.15 2.11 1.01 0.93 -4.63 121.20 120.82 2k1m s ILE 48 Ca 0.60 -1.29 -0.24 0.00 0.00 0.00 0.00 60.65 59.73 2k1m s ILE 48 Cb -0.15 -2.29 0.07 0.00 0.01 0.00 0.00 42.46 40.09 2k1m s ILE 48 CO 0.52 0.23 0.67 -0.44 0.00 0.00 0.00 174.94 175.91 2k1m s SER 49 N -1.79 -0.48 -0.78 3.58 0.01 -1.26 -4.17 113.70 108.81 2k1m s SER 49 Ca 0.17 -0.10 -0.26 0.00 1.31 0.00 0.00 55.95 57.07 2k1m s SER 49 Cb -0.11 0.58 -0.09 0.00 0.21 0.00 0.00 66.02 66.61 2k1m s SER 49 CO 0.08 -0.97 2.23 0.00 0.41 0.00 0.00 173.24 175.00 2k1m s ALA 50 N -3.67 1.19 0.36 1.44 0.00 -1.26 -4.45 121.76 115.38 2k1m s ALA 50 Ca 0.03 -0.90 -0.16 0.00 0.00 0.00 0.00 51.96 50.93 2k1m s ALA 50 Cb -0.02 -4.53 0.06 0.00 0.00 0.00 0.00 23.12 18.64 2k1m s ALA 50 CO -0.09 -5.29 0.83 -1.54 0.00 0.00 0.00 175.76 169.67 2k1m s SER 51 N 10.01 0.02 0.47 0.00 1.04 -1.26 -4.93 113.70 119.05 2k1m s SER 51 Ca 0.85 -1.12 -0.22 0.00 0.48 0.00 0.00 55.95 55.95 2k1m s SER 51 Cb -0.12 0.81 -0.10 0.00 0.10 0.00 0.00 66.02 66.72 2k1m s SER 51 CO 0.08 -1.62 0.74 0.59 0.98 0.00 0.00 173.24 174.02 2k1m n ASN 52 N -1.44 -0.02 0.00 7.02 3.02 -1.26 -0.86 115.26 121.72 2k1m n ASN 52 Ca -0.08 0.90 0.00 0.00 -0.03 0.00 0.00 54.58 55.37 2k1m n ASN 52 Cb 0.60 -1.24 0.00 0.00 -0.61 0.00 0.00 39.78 38.53 2k1m n ASN 52 CO 0.00 0.00 0.00 1.17 -2.62 0.00 0.00 177.26 175.81 2k1m n LYS 53 N 0.12 0.00 -3.89 3.52 4.81 -1.26 -4.92 118.16 116.55 2k1m n LYS 53 Ca 0.11 0.00 -0.13 0.00 -0.87 0.00 0.00 58.31 57.42 2k1m n LYS 53 Cb 0.42 -2.89 -0.01 0.00 0.02 0.00 0.00 35.03 32.57 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 -1.75 -3.63 5.64 4.01 -0.04 -4.29 117.16 115.11 2k1m n TYR 54 Ca 0.00 -2.17 -0.02 0.00 -0.16 0.00 0.00 57.90 55.55 2k1m n TYR 54 Cb 0.00 0.67 -0.06 0.00 -0.31 0.00 0.00 39.34 39.64 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 -3.12 -0.06 -0.19 2.72 0.00 -0.76 -4.14 107.32 101.77 2k1m s GLY 55 Ca 0.24 3.09 0.01 0.00 0.00 0.00 0.00 44.72 48.06 2k1m s GLY 55 CO 0.18 2.63 -0.15 1.08 0.00 0.00 0.00 173.10 176.84 2k1m s LEU 56 N 1.45 2.33 -0.36 0.66 1.43 -1.26 -0.13 118.68 122.79 2k1m s LEU 56 Ca -0.09 -0.81 -0.02 0.00 -1.03 0.00 0.00 54.13 52.18 2k1m s LEU 56 Cb -0.04 -1.39 0.08 0.00 0.03 0.00 0.00 46.19 44.88 2k1m s LEU 56 CO -0.15 -0.08 0.12 0.00 0.23 0.00 0.00 176.35 176.47 2k1m s ALA 57 N 1.31 3.01 -0.06 4.21 0.00 -0.34 -4.90 121.76 125.00 2k1m s ALA 57 Ca 0.01 -2.22 -0.02 0.00 0.00 0.00 0.00 51.96 49.73 2k1m s ALA 57 Cb -0.15 -2.21 -0.04 0.00 0.00 0.00 0.00 23.12 20.73 2k1m s ALA 57 CO -0.10 -1.58 0.04 -0.08 0.00 0.00 0.00 175.76 174.03 2k1m s THR 58 N 1.18 4.52 -0.38 0.00 -1.32 -1.26 -1.01 115.64 117.35 2k1m s THR 58 Ca 0.03 -0.29 0.04 0.00 -1.21 0.00 0.00 61.69 60.26 2k1m s THR 58 Cb -0.21 -2.96 0.16 0.00 -1.51 0.00 0.00 72.50 67.97 2k1m s THR 58 CO -0.03 0.51 0.42 -0.70 -2.21 0.00 0.00 174.62 172.61 2k1m s GLU 59 N -1.20 0.70 4.66 7.08 2.56 -0.40 -5.01 118.70 127.07 2k1m s GLU 59 Ca 0.17 -0.87 0.00 0.00 0.00 0.00 0.00 54.97 54.27 2k1m s GLU 59 Cb -0.12 -0.63 0.00 0.00 2.00 0.00 0.00 34.13 35.38 2k1m s GLU 59 CO 0.06 -1.21 0.00 0.41 -0.56 0.00 0.00 175.26 173.96 2k1m n GLY 60 N 4.14 1.77 0.81 -1.50 0.00 -1.26 -2.80 105.19 106.36 2k1m n GLY 60 Ca 0.12 -0.05 0.08 0.00 0.00 0.00 0.00 46.02 46.17 2k1m n GLY 60 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 2k1m n THR 61 N 0.00 2.05 -4.74 2.61 -1.04 -1.26 -4.30 114.28 107.60 2k1m n THR 61 Ca 0.00 -1.74 -0.29 0.00 -2.04 0.00 0.00 64.05 59.98 2k1m n THR 61 Cb 0.00 -0.12 -0.14 0.00 -1.82 0.00 0.00 70.33 68.25 2k1m n THR 61 CO 0.00 0.00 0.00 -0.13 -0.64 0.00 0.00 175.07 174.30 2k1m s ARG 62 N -2.51 1.65 -0.14 -2.82 0.52 -1.12 -0.92 118.95 113.61 2k1m s ARG 62 Ca 0.38 -1.16 -0.04 0.00 -0.52 0.00 0.00 55.73 54.39 2k1m s ARG 62 Cb 0.30 -1.91 0.06 0.00 0.52 0.00 0.00 34.95 33.92 2k1m s ARG 62 CO 0.10 0.48 0.15 -1.01 0.02 0.00 0.00 175.30 175.04 2k1m s HIS 63 N -0.88 -0.09 -0.26 -0.53 3.76 0.93 -1.28 115.29 116.94 2k1m s HIS 63 Ca 0.12 0.22 -0.05 0.00 -0.15 0.00 0.00 55.06 55.19 2k1m s HIS 63 Cb -0.10 -0.43 0.00 0.00 1.11 0.00 0.00 32.58 33.17 2k1m s HIS 63 CO 0.03 -0.43 0.02 0.99 -0.85 0.00 0.00 174.74 174.50 2k1m s THR 64 N 2.25 3.64 -0.34 1.30 2.01 -0.18 -0.73 115.64 123.58 2k1m s THR 64 Ca 0.04 -0.66 -0.15 0.00 0.31 0.00 0.00 61.69 61.23 2k1m s THR 64 Cb -0.14 -2.80 -0.01 0.00 0.01 0.00 0.00 72.50 69.55 2k1m s THR 64 CO -0.08 0.21 0.35 -0.22 -0.69 0.00 0.00 174.62 174.18 2k1m s LEU 65 N 1.47 4.47 -0.13 4.42 2.96 -0.45 -1.20 118.68 130.22 2k1m s LEU 65 Ca 0.03 -0.28 -0.09 0.00 -0.22 0.00 0.00 54.13 53.58 2k1m s LEU 65 Cb -0.16 -2.31 -0.04 0.00 0.50 0.00 0.00 46.19 44.17 2k1m s LEU 65 CO -0.00 -0.33 0.17 -0.89 -1.32 0.00 0.00 176.35 173.98 2k1m s THR 66 N 1.98 5.43 -0.23 3.68 2.01 0.81 -1.20 115.64 128.11 2k1m s THR 66 Ca 0.11 0.28 -0.04 0.00 0.31 0.00 0.00 61.69 62.35 2k1m s THR 66 Cb -0.17 -3.46 0.09 0.00 0.01 0.00 0.00 72.50 68.97 2k1m s THR 66 CO 0.12 0.55 0.15 -0.69 -0.69 0.00 0.00 174.62 174.06 2k1m s VAL 67 N -0.57 -0.16 -0.13 3.82 1.01 0.87 -1.83 120.40 123.41 2k1m s VAL 67 Ca 0.14 -0.39 0.19 0.00 0.00 0.00 0.00 61.98 61.92 2k1m s VAL 67 Cb -0.12 -0.77 -0.17 0.00 0.00 0.00 0.00 36.38 35.32 2k1m s VAL 67 CO 0.03 -0.44 0.69 0.54 0.00 0.00 0.00 175.10 175.92 2k1m n ARG 68 N 5.28 0.63 0.00 2.72 1.74 -1.26 -1.21 116.66 124.56 2k1m n ARG 68 Ca -0.06 0.10 0.09 0.00 -0.77 0.00 0.00 57.85 57.21 2k1m n ARG 68 Cb 0.46 -1.72 0.43 0.00 -1.02 0.00 0.00 32.46 30.61 2k1m n ARG 68 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20 2k1m n GLU 69 N -2.72 0.14 -1.60 5.56 4.07 -1.26 -4.62 120.64 120.21 2k1m n GLU 69 Ca -0.10 0.15 -0.48 0.00 -0.06 0.00 0.00 57.16 56.67 2k1m n GLU 69 Cb 0.79 -1.50 -0.04 0.00 -0.06 0.00 0.00 31.44 30.63 2k1m n GLU 69 CO 0.00 0.00 0.00 1.55 -0.06 0.00 0.00 177.13 178.62 2k1m n VAL 70 N -1.38 0.87 -2.39 6.31 3.14 -1.25 -4.82 118.33 118.81 2k1m n VAL 70 Ca 0.07 -0.22 0.00 0.00 -2.96 0.00 0.00 64.34 61.23 2k1m n VAL 70 Cb 0.18 -0.99 0.00 0.00 -1.06 0.00 0.00 33.84 31.96 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 2.08 4.03 0.22 7.55 0.00 -1.26 -1.54 105.19 116.26 2k1m n GLY 71 Ca 0.14 -1.04 0.15 0.00 0.00 0.00 0.00 46.02 45.27 2k1m n GLY 71 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2k1m h PRO 72 N 0.00 0.00 0.00 1.61 0.13 -1.93 -2.40 132.00 129.41 2k1m h PRO 72 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.13 2k1m h PRO 72 Cb 0.00 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 2k1m h PRO 72 CO 0.00 0.00 -0.61 0.00 -0.23 0.00 0.00 178.00 177.16 2k1m n ALA 73 N -1.95 3.53 1.31 -0.56 0.00 -1.26 -3.72 120.51 117.85 2k1m n ALA 73 Ca 0.01 -0.36 0.12 0.00 0.00 0.00 0.00 53.44 53.21 2k1m n ALA 73 Cb 0.26 -1.09 0.43 0.00 0.00 0.00 0.00 19.45 19.06 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 -1.64 1.64 -4.15 0.00 -0.08 -0.90 -4.70 116.55 106.72 2k1m n ASP 74 Ca 0.05 -1.64 -0.37 0.00 -1.51 0.00 0.00 54.79 51.32 2k1m n ASP 74 Cb 0.36 -0.07 -0.04 0.00 2.34 0.00 0.00 41.12 43.71 2k1m n ASP 74 CO 0.00 0.00 0.00 1.67 0.12 0.00 0.00 177.20 178.99 2k1m n GLN 75 N 0.30 1.94 0.00 -0.67 7.27 -1.24 -4.66 117.38 120.31 2k1m n GLN 75 Ca 0.17 -2.39 0.00 0.00 0.07 0.00 0.00 57.00 54.86 2k1m n GLN 75 Cb 0.35 -3.36 0.00 0.00 2.41 0.00 0.00 30.24 29.64 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 5.10 4.29 3.05 1.69 0.00 -1.26 -5.05 105.19 113.02 2k1m n GLY 76 Ca 0.48 -0.55 -0.22 0.00 0.00 0.00 0.00 46.02 45.73 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 1.00 1.48 -0.15 1.61 1.04 -1.26 -3.89 113.70 113.53 2k1m s SER 77 Ca 0.00 -0.23 -0.06 0.00 0.48 0.00 0.00 55.95 56.14 2k1m s SER 77 Cb 0.00 -0.34 -0.04 0.00 0.10 0.00 0.00 66.02 65.75 2k1m s SER 77 CO 0.00 0.11 0.04 -0.31 0.98 0.00 0.00 173.24 174.06 2k1m s TYR 78 N 0.03 3.23 -0.01 5.02 1.51 0.90 -1.56 117.35 126.47 2k1m s TYR 78 Ca -0.01 0.09 0.08 0.00 -1.01 0.00 0.00 57.07 56.22 2k1m s TYR 78 Cb -0.08 -1.99 -0.02 0.00 -0.11 0.00 0.00 41.96 39.76 2k1m s TYR 78 CO 0.01 0.25 -0.25 0.00 -1.11 0.00 0.00 175.55 174.45 2k1m s ALA 79 N -0.03 2.05 -0.13 3.71 0.00 0.27 -0.08 121.76 127.54 2k1m s ALA 79 Ca 0.05 -1.07 -0.06 0.00 0.00 0.00 0.00 51.96 50.88 2k1m s ALA 79 Cb -0.12 -0.51 0.06 0.00 0.00 0.00 0.00 23.12 22.55 2k1m s ALA 79 CO 0.01 0.50 0.30 0.54 0.00 0.00 0.00 175.76 177.11 2k1m s VAL 80 N -0.60 -0.25 0.06 0.00 0.11 0.29 -0.04 120.40 119.98 2k1m s VAL 80 Ca 0.10 0.19 0.08 0.00 -2.93 0.00 0.00 61.98 59.42 2k1m s VAL 80 Cb -0.09 -0.47 -0.03 0.00 -1.53 0.00 0.00 36.38 34.25 2k1m s VAL 80 CO -0.01 0.08 -0.20 -0.63 -3.33 0.00 0.00 175.10 171.02 2k1m s ILE 81 N 1.87 2.69 -0.25 7.04 1.01 0.15 -1.43 121.20 132.27 2k1m s ILE 81 Ca -0.05 -1.32 -0.04 0.00 0.00 0.00 0.00 60.65 59.25 2k1m s ILE 81 Cb -0.11 -2.15 0.09 0.00 0.01 0.00 0.00 42.46 40.30 2k1m s ILE 81 CO -0.10 0.27 0.11 0.00 0.00 0.00 0.00 174.94 175.22 2k1m s ALA 82 N -0.97 0.69 0.00 9.38 0.00 -0.51 -0.04 121.76 130.31 2k1m s ALA 82 Ca 0.15 -0.90 0.00 0.00 0.00 0.00 0.00 51.96 51.20 2k1m s ALA 82 Cb -0.10 -1.30 0.00 0.00 0.00 0.00 0.00 23.12 21.72 2k1m s ALA 82 CO 0.06 -1.48 0.00 0.41 0.00 0.00 0.00 175.76 174.75 2k1m n GLY 83 N 5.20 1.27 0.00 0.00 0.00 -1.26 -2.64 105.19 107.76 2k1m n GLY 83 Ca -0.06 0.38 0.00 0.00 0.00 0.00 0.00 46.02 46.34 2k1m n GLY 83 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2k1m n SER 84 N 3.68 3.03 -4.74 1.61 7.64 -1.26 -5.05 113.62 118.53 2k1m n SER 84 Ca 0.00 0.00 -0.41 0.00 1.01 0.00 0.00 58.87 59.47 2k1m n SER 84 Cb 0.00 0.01 -0.03 0.00 -1.01 0.00 0.00 64.21 63.18 2k1m n SER 84 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 2k1m s SER 85 N -3.71 6.85 -0.11 6.43 0.15 -1.08 -5.02 113.70 117.19 2k1m s SER 85 Ca 0.00 2.48 0.03 0.00 0.70 0.00 0.00 55.95 59.16 2k1m s SER 85 Cb 0.00 -2.62 0.01 0.00 -1.71 0.00 0.00 66.02 61.70 2k1m s SER 85 CO 0.00 -0.55 -0.19 -0.75 1.20 0.00 0.00 173.24 172.95 2k1m s LYS 86 N -0.38 2.64 0.01 5.44 2.20 -1.26 -1.43 119.74 126.97 2k1m s LYS 86 Ca 0.56 -0.72 0.01 0.00 -0.36 0.00 0.00 55.97 55.45 2k1m s LYS 86 Cb -0.38 -2.13 -0.01 0.00 -1.51 0.00 0.00 37.83 33.80 2k1m s LYS 86 CO 0.41 0.02 -0.03 0.54 -0.36 0.00 0.00 175.35 175.92 2k1m s VAL 87 N 0.76 0.21 0.01 4.02 0.11 -0.51 -5.02 120.40 119.96 2k1m s VAL 87 Ca -0.10 -0.58 0.02 0.00 -2.93 0.00 0.00 61.98 58.39 2k1m s VAL 87 Cb -0.16 -0.27 -0.01 0.00 -1.53 0.00 0.00 36.38 34.41 2k1m s VAL 87 CO 0.01 -0.24 -0.07 -1.59 -3.33 0.00 0.00 175.10 169.87 2k1m s LYS 88 N -0.87 0.56 0.29 1.54 -2.85 -1.26 -0.55 119.74 116.60 2k1m s LYS 88 Ca -0.08 -0.38 0.09 0.00 -1.00 0.00 0.00 55.97 54.60 2k1m s LYS 88 Cb -0.06 -0.50 -0.06 0.00 -2.06 0.00 0.00 37.83 35.15 2k1m s LYS 88 CO -0.00 0.13 -0.11 -0.59 0.10 0.00 0.00 175.35 174.88 2k1m s PHE 89 N -0.45 2.14 -0.12 1.78 -0.71 0.88 -4.96 117.98 116.54 2k1m s PHE 89 Ca -0.00 -0.54 -0.11 0.00 -1.04 0.00 0.00 56.93 55.24 2k1m s PHE 89 Cb -0.04 -1.14 -0.05 0.00 -1.21 0.00 0.00 43.02 40.58 2k1m s PHE 89 CO 0.00 0.48 0.23 0.34 -1.34 0.00 0.00 175.22 174.93 2k1m s ASP 90 N -3.49 6.47 -0.38 1.98 2.15 -1.26 -0.07 116.67 122.07 2k1m s ASP 90 Ca 0.30 0.55 -0.06 0.00 0.43 0.00 0.00 52.55 53.76 2k1m s ASP 90 Cb 0.01 -2.14 0.07 0.00 -0.30 0.00 0.00 42.92 40.56 2k1m s ASP 90 CO 0.13 0.28 0.17 -0.22 -0.17 0.00 0.00 175.17 175.36 2k1m s LEU 91 N -0.45 4.76 0.36 -1.34 1.98 -1.25 -3.56 118.68 119.17 2k1m s LEU 91 Ca 0.16 -1.46 -0.15 0.00 -2.89 0.00 0.00 54.13 49.79 2k1m s LEU 91 Cb -0.13 -1.89 -0.09 0.00 0.66 0.00 0.00 46.19 44.74 2k1m s LEU 91 CO 0.05 -0.44 0.78 -0.54 -1.89 0.00 0.00 176.35 174.32 2k1m s LYS 92 N 1.34 4.00 -0.03 1.98 1.02 -0.86 -4.01 119.74 123.18 2k1m s LYS 92 Ca 0.02 0.72 0.07 0.00 0.02 0.00 0.00 55.97 56.79 2k1m s LYS 92 Cb -0.21 -2.37 -0.01 0.00 -0.52 0.00 0.00 37.83 34.71 2k1m s LYS 92 CO 0.01 0.08 -0.23 0.08 -0.92 0.00 0.00 175.35 174.36 2k1m s VAL 93 N -2.11 1.84 -0.02 3.17 1.01 -1.26 -1.97 120.40 121.06 2k1m s VAL 93 Ca 0.55 -0.98 -0.03 0.00 0.00 0.00 0.00 61.98 61.53 2k1m s VAL 93 Cb -0.10 -1.54 -0.04 0.00 0.00 0.00 0.00 36.38 34.70 2k1m s VAL 93 CO 0.20 0.52 0.17 -0.63 0.00 0.00 0.00 175.10 175.36 2k1m s ILE 94 N -0.37 5.38 0.00 2.22 1.01 -0.48 -4.88 121.20 124.07 2k1m s ILE 94 Ca 0.04 -0.15 0.00 0.00 0.00 0.00 0.00 60.65 60.54 2k1m s ILE 94 Cb -0.10 -3.50 0.00 0.00 0.01 0.00 0.00 42.46 38.87 2k1m s ILE 94 CO 0.01 0.35 0.46 1.21 0.00 0.00 0.00 174.94 176.97