#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 1.29 0.88 0.54 2.02 -1.26 -5.02 118.70 117.15 2k1m s GLU 2 Ca 0.00 1.39 -0.15 0.00 0.02 0.00 0.00 54.97 56.23 2k1m s GLU 2 Cb 0.00 -1.77 0.22 0.00 0.10 0.00 0.00 34.13 32.68 2k1m s GLU 2 CO 0.00 -2.39 0.78 -0.35 0.02 0.00 0.00 175.26 173.32 2k1m n PRO 3 N -4.05 -2.54 -0.07 0.39 -0.04 -1.26 -5.04 135.00 122.39 2k1m n PRO 3 Ca 0.11 -1.25 -0.05 0.00 -0.04 0.00 0.00 63.50 62.27 2k1m n PRO 3 Cb 0.53 -1.17 -0.02 0.00 -0.04 0.00 0.00 33.50 32.80 2k1m n PRO 3 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2k1m n GLY 4 N -2.69 -0.93 3.09 0.55 0.00 -1.26 -5.01 105.19 98.94 2k1m n GLY 4 Ca 0.11 -0.17 -0.17 0.00 0.00 0.00 0.00 46.02 45.78 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 -2.29 0.73 0.61 1.61 1.02 -1.26 -5.15 119.74 115.02 2k1m s LYS 5 Ca -0.16 -0.67 -0.10 0.00 0.02 0.00 0.00 55.97 55.06 2k1m s LYS 5 Cb 0.02 -0.67 -0.03 0.00 -0.52 0.00 0.00 37.83 36.63 2k1m s LYS 5 CO 0.24 0.16 1.01 0.15 -0.92 0.00 0.00 175.35 175.99 2k1m s LYS 6 N -1.11 3.49 1.25 1.68 1.02 -1.26 -5.07 119.74 119.74 2k1m s LYS 6 Ca -0.02 0.64 -0.21 0.00 0.02 0.00 0.00 55.97 56.41 2k1m s LYS 6 Cb -0.08 -2.11 0.31 0.00 -0.52 0.00 0.00 37.83 35.44 2k1m s LYS 6 CO 0.01 -0.59 1.11 -1.25 -0.92 0.00 0.00 175.35 173.71 2k1m s PRO 7 N -5.15 -1.63 -0.38 -1.68 0.04 -1.26 -4.84 135.00 120.10 2k1m s PRO 7 Ca 0.55 -0.21 -0.33 0.00 0.04 0.00 0.00 61.00 61.05 2k1m s PRO 7 Cb -0.11 -1.56 -0.11 0.00 0.04 0.00 0.00 34.50 32.76 2k1m s PRO 7 CO 0.53 -3.95 2.25 1.33 0.04 0.00 0.00 177.00 177.19 2k1m n VAL 8 N -4.91 0.17 -2.33 -0.36 0.24 -1.26 -4.89 118.33 104.99 2k1m n VAL 8 Ca 0.15 -0.33 -0.42 0.00 -2.04 0.00 0.00 64.34 61.71 2k1m n VAL 8 Cb 0.60 -1.82 -0.03 0.00 -1.47 0.00 0.00 33.84 31.11 2k1m n VAL 8 CO 0.00 0.00 0.00 -0.44 -2.14 0.00 0.00 176.83 174.25 2k1m s SER 9 N 8.09 7.01 -0.20 -1.34 0.01 -1.26 -4.93 113.70 121.08 2k1m s SER 9 Ca 1.09 2.20 0.15 0.00 1.31 0.00 0.00 55.95 60.70 2k1m s SER 9 Cb -0.74 -2.59 0.47 0.00 0.21 0.00 0.00 66.02 63.37 2k1m s SER 9 CO 0.45 -0.48 1.37 0.00 0.41 0.00 0.00 173.24 175.00 2k1m n ALA 10 N 3.25 3.26 -3.56 1.44 0.00 -1.26 -4.73 120.51 118.91 2k1m n ALA 10 Ca 0.07 -2.66 -0.29 0.00 0.00 0.00 0.00 53.44 50.57 2k1m n ALA 10 Cb 0.44 -0.64 -0.13 0.00 0.00 0.00 0.00 19.45 19.12 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 -2.98 1.12 0.23 0.00 0.40 -1.26 -1.36 117.98 114.13 2k1m s PHE 11 Ca 0.41 -1.79 -0.06 0.00 -0.60 0.00 0.00 56.93 54.89 2k1m s PHE 11 Cb 0.35 -1.25 0.41 0.00 0.51 0.00 0.00 43.02 43.04 2k1m s PHE 11 CO 0.04 -0.82 1.72 1.03 0.70 0.00 0.00 175.22 177.89 2k1m h SER 12 N 7.16 0.17 -3.20 1.36 0.87 -1.27 -3.38 113.55 115.27 2k1m h SER 12 Ca -0.00 0.11 -0.52 0.00 -1.23 0.00 0.00 61.79 60.16 2k1m h SER 12 Cb 0.97 0.12 -0.40 0.00 -0.44 0.00 0.00 62.40 62.64 2k1m h SER 12 CO 0.36 0.06 -0.76 -0.75 -0.53 0.00 0.00 176.83 175.21 2k1m s LYS 13 N -6.05 0.54 0.24 2.24 2.47 -0.55 -4.97 119.74 113.66 2k1m s LYS 13 Ca -0.13 -0.44 -0.30 0.00 -1.56 0.00 0.00 55.97 53.55 2k1m s LYS 13 Cb 0.20 -2.00 -0.09 0.00 -1.46 0.00 0.00 37.83 34.48 2k1m s LYS 13 CO 0.76 -0.70 1.19 0.21 0.16 0.00 0.00 175.35 176.96 2k1m s LYS 14 N 1.89 4.52 -1.07 4.03 2.20 -1.26 -0.60 119.74 129.46 2k1m s LYS 14 Ca 0.01 1.91 -0.23 0.00 -0.36 0.00 0.00 55.97 57.30 2k1m s LYS 14 Cb -0.17 -3.19 -0.07 0.00 -1.51 0.00 0.00 37.83 32.89 2k1m s LYS 14 CO -0.11 -0.01 1.94 -1.25 -0.36 0.00 0.00 175.35 175.56 2k1m s PRO 15 N -0.90 2.52 0.53 4.03 0.04 -1.23 -4.88 135.00 135.12 2k1m s PRO 15 Ca 0.49 -0.80 -0.20 0.00 0.04 0.00 0.00 61.00 60.53 2k1m s PRO 15 Cb -0.34 -5.17 -0.08 0.00 0.04 0.00 0.00 34.50 28.95 2k1m s PRO 15 CO 0.41 -3.73 0.80 2.89 0.04 0.00 0.00 177.00 177.40 2k1m n ARG 16 N 8.52 0.85 -1.80 4.56 1.85 -1.26 -4.69 116.66 124.69 2k1m n ARG 16 Ca 0.43 0.32 -0.38 0.00 -1.00 0.00 0.00 57.85 57.22 2k1m n ARG 16 Cb 0.47 -1.93 0.05 0.00 -1.05 0.00 0.00 32.46 29.99 2k1m n ARG 16 CO 0.00 0.00 0.00 -1.54 -0.01 0.00 0.00 177.63 176.08 2k1m s SER 17 N -1.08 5.07 0.35 2.89 1.04 -1.26 -4.91 113.70 115.80 2k1m s SER 17 Ca 0.70 2.68 0.03 0.00 0.48 0.00 0.00 55.95 59.84 2k1m s SER 17 Cb -0.47 -2.63 -0.01 0.00 0.10 0.00 0.00 66.02 63.01 2k1m s SER 17 CO 0.53 -1.70 0.12 1.33 0.98 0.00 0.00 173.24 174.50 2k1m n VAL 18 N -1.34 0.00 -3.78 5.02 0.24 -1.24 -5.03 118.33 112.20 2k1m n VAL 18 Ca 0.12 -2.03 -0.14 0.00 -2.04 0.00 0.00 64.34 60.25 2k1m n VAL 18 Cb 0.46 0.72 -0.15 0.00 -1.47 0.00 0.00 33.84 33.40 2k1m n VAL 18 CO 0.00 0.00 0.00 -1.83 -2.14 0.00 0.00 176.83 172.86 2k1m s GLU 19 N -3.33 -0.01 -0.08 7.34 1.03 -1.26 -2.57 118.70 119.82 2k1m s GLU 19 Ca 0.17 0.19 -0.07 0.00 0.03 0.00 0.00 54.97 55.30 2k1m s GLU 19 Cb 0.01 -0.20 0.03 0.00 -0.80 0.00 0.00 34.13 33.16 2k1m s GLU 19 CO 0.12 -0.15 0.21 0.14 -1.33 0.00 0.00 175.26 174.26 2k1m s VAL 20 N 0.94 -0.01 0.53 1.83 -7.23 -1.11 -4.95 120.40 110.41 2k1m s VAL 20 Ca -0.08 0.04 -0.20 0.00 -1.81 0.00 0.00 61.98 59.94 2k1m s VAL 20 Cb -0.11 -0.31 -0.06 0.00 0.56 0.00 0.00 36.38 36.45 2k1m s VAL 20 CO -0.03 0.02 1.11 0.00 -0.31 0.00 0.00 175.10 175.89 2k1m s ALA 21 N 0.40 2.73 -0.21 1.32 0.00 -1.26 -1.30 121.76 123.44 2k1m s ALA 21 Ca -0.02 0.79 -0.38 0.00 0.00 0.00 0.00 51.96 52.34 2k1m s ALA 21 Cb -0.04 -3.34 -0.15 0.00 0.00 0.00 0.00 23.12 19.59 2k1m s ALA 21 CO -0.02 -0.69 1.76 0.00 0.00 0.00 0.00 175.76 176.81 2k1m n ALA 22 N -1.23 0.06 0.00 0.00 0.00 -0.86 -0.55 120.51 117.92 2k1m n ALA 22 Ca 0.11 0.37 0.00 0.00 0.00 0.00 0.00 53.44 53.92 2k1m n ALA 22 Cb 0.51 -2.29 0.00 0.00 0.00 0.00 0.00 19.45 17.67 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 4.16 3.06 3.76 0.00 0.00 -0.60 -4.96 105.19 110.60 2k1m n GLY 23 Ca 0.25 -0.66 -0.37 0.00 0.00 0.00 0.00 46.02 45.25 2k1m n GLY 23 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2k1m s SER 24 N 0.24 5.34 0.32 1.61 0.15 0.29 -4.83 113.70 116.82 2k1m s SER 24 Ca 0.00 2.44 -0.29 0.00 0.70 0.00 0.00 55.95 58.81 2k1m s SER 24 Cb 0.00 -2.61 -0.10 0.00 -1.71 0.00 0.00 66.02 61.60 2k1m s SER 24 CO 0.00 -1.49 1.22 -2.16 1.20 0.00 0.00 173.24 172.01 2k1m s PRO 25 N -3.16 4.45 -0.05 5.44 0.04 -1.26 -4.66 135.00 135.79 2k1m s PRO 25 Ca 0.74 2.05 -0.00 0.00 0.04 0.00 0.00 61.00 63.83 2k1m s PRO 25 Cb -0.32 -3.10 0.03 0.00 0.04 0.00 0.00 34.50 31.15 2k1m s PRO 25 CO 0.36 -0.05 -0.01 0.00 0.04 0.00 0.00 177.00 177.34 2k1m s ALA 26 N -1.16 0.60 0.02 8.56 0.00 -0.41 -4.95 121.76 124.43 2k1m s ALA 26 Ca 0.48 -0.04 0.07 0.00 0.00 0.00 0.00 51.96 52.47 2k1m s ALA 26 Cb -0.36 -0.54 -0.02 0.00 0.00 0.00 0.00 23.12 22.20 2k1m s ALA 26 CO 0.48 -0.22 -0.20 0.54 0.00 0.00 0.00 175.76 176.36 2k1m s VAL 27 N 1.39 1.60 -0.12 0.00 0.11 -1.26 -0.00 120.40 122.11 2k1m s VAL 27 Ca -0.04 -1.05 0.03 0.00 -2.93 0.00 0.00 61.98 57.99 2k1m s VAL 27 Cb -0.13 -1.37 0.01 0.00 -1.53 0.00 0.00 36.38 33.36 2k1m s VAL 27 CO -0.03 0.28 -0.22 -0.36 -3.33 0.00 0.00 175.10 171.45 2k1m s PHE 28 N -0.67 2.56 -0.31 1.54 0.40 -0.40 -4.96 117.98 116.13 2k1m s PHE 28 Ca 0.07 -1.20 -0.17 0.00 -0.60 0.00 0.00 56.93 55.03 2k1m s PHE 28 Cb -0.08 -1.74 -0.02 0.00 0.51 0.00 0.00 43.02 41.69 2k1m s PHE 28 CO 0.01 -0.53 0.46 -2.00 0.70 0.00 0.00 175.22 173.86 2k1m s GLU 29 N 0.67 3.82 -0.11 0.44 2.12 -1.26 -1.31 118.70 123.07 2k1m s GLU 29 Ca -0.11 -0.02 -0.01 0.00 0.36 0.00 0.00 54.97 55.19 2k1m s GLU 29 Cb -0.16 -3.73 0.03 0.00 0.26 0.00 0.00 34.13 30.52 2k1m s GLU 29 CO 0.02 -0.47 -0.04 0.00 -0.54 0.00 0.00 175.26 174.22 2k1m s ALA 30 N 2.26 1.12 -0.09 6.30 0.00 0.55 -3.53 121.76 128.37 2k1m s ALA 30 Ca 0.18 -0.44 -0.00 0.00 0.00 0.00 0.00 51.96 51.69 2k1m s ALA 30 Cb -0.16 -0.89 -0.03 0.00 0.00 0.00 0.00 23.12 22.04 2k1m s ALA 30 CO 0.11 -0.51 -0.05 -1.21 0.00 0.00 0.00 175.76 174.09 2k1m s GLU 31 N 1.80 2.99 0.38 0.00 2.02 0.23 0.03 118.70 126.15 2k1m s GLU 31 Ca 0.04 -0.53 -0.01 0.00 0.02 0.00 0.00 54.97 54.50 2k1m s GLU 31 Cb -0.13 -2.69 -0.03 0.00 0.10 0.00 0.00 34.13 31.38 2k1m s GLU 31 CO -0.07 0.57 0.60 0.95 0.02 0.00 0.00 175.26 177.33 2k1m s THR 32 N -0.55 4.97 -2.21 3.63 -4.23 -0.01 -1.30 115.64 115.94 2k1m s THR 32 Ca 0.08 -0.35 0.23 0.00 -1.18 0.00 0.00 61.69 60.47 2k1m s THR 32 Cb -0.12 -3.83 0.54 0.00 1.34 0.00 0.00 72.50 70.43 2k1m s THR 32 CO 0.02 -0.59 1.70 1.21 -0.54 0.00 0.00 174.62 176.41 2k1m n GLU 33 N -1.90 1.44 -3.73 3.99 2.13 -0.47 -3.65 120.64 118.45 2k1m n GLU 33 Ca -0.03 -0.65 -0.14 0.00 0.66 0.00 0.00 57.16 57.00 2k1m n GLU 33 Cb 0.56 -1.39 -0.09 0.00 0.27 0.00 0.00 31.44 30.79 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 -1.91 0.66 0.20 5.31 3.52 -1.26 -4.92 118.95 120.56 2k1m s ARG 34 Ca 0.34 0.03 0.02 0.00 -0.13 0.00 0.00 55.73 55.98 2k1m s ARG 34 Cb 0.17 0.30 -0.04 0.00 -1.56 0.00 0.00 34.95 33.82 2k1m s ARG 34 CO 0.27 -0.17 0.36 0.00 -0.81 0.00 0.00 175.30 174.95 2k1m s ALA 35 N -0.95 3.89 0.00 6.12 0.00 -1.26 -4.43 121.76 125.12 2k1m s ALA 35 Ca -0.10 -0.98 0.00 0.00 0.00 0.00 0.00 51.96 50.88 2k1m s ALA 35 Cb -0.04 -1.88 0.00 0.00 0.00 0.00 0.00 23.12 21.20 2k1m s ALA 35 CO 0.04 0.40 0.00 0.41 0.00 0.00 0.00 175.76 176.61 2k1m n GLY 36 N -0.84 3.02 3.76 0.00 0.00 -1.26 -5.04 105.19 104.83 2k1m n GLY 36 Ca -0.06 -0.19 -0.40 0.00 0.00 0.00 0.00 46.02 45.37 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 -2.58 3.50 -0.48 1.61 -7.23 -1.26 -5.00 120.40 108.96 2k1m s VAL 37 Ca 0.00 1.44 -0.20 0.00 -1.81 0.00 0.00 61.98 61.42 2k1m s VAL 37 Cb 0.00 -3.89 0.04 0.00 0.56 0.00 0.00 36.38 33.09 2k1m s VAL 37 CO 0.00 0.30 0.64 -0.54 -0.31 0.00 0.00 175.10 175.19 2k1m s LYS 38 N -1.63 3.19 -0.30 4.82 1.02 -1.26 -5.02 119.74 120.56 2k1m s LYS 38 Ca 0.47 -0.65 -0.29 0.00 0.02 0.00 0.00 55.97 55.51 2k1m s LYS 38 Cb -0.31 -4.03 -0.01 0.00 -0.52 0.00 0.00 37.83 32.96 2k1m s LYS 38 CO 0.39 -1.14 1.42 0.08 -0.92 0.00 0.00 175.35 175.18 2k1m s VAL 39 N 2.76 3.96 -0.03 3.17 1.01 -1.26 -4.43 120.40 125.58 2k1m s VAL 39 Ca 0.19 1.06 -0.19 0.00 0.00 0.00 0.00 61.98 63.04 2k1m s VAL 39 Cb -0.17 -4.02 -0.05 0.00 0.00 0.00 0.00 36.38 32.14 2k1m s VAL 39 CO 0.15 -0.47 0.53 0.00 0.00 0.00 0.00 175.10 175.31 2k1m s ARG 40 N 4.48 4.25 0.11 2.72 1.04 0.92 -4.95 118.95 127.52 2k1m s ARG 40 Ca 0.62 0.61 0.07 0.00 -1.04 0.00 0.00 55.73 55.98 2k1m s ARG 40 Cb -0.19 -3.34 -0.04 0.00 -2.04 0.00 0.00 34.95 29.35 2k1m s ARG 40 CO 0.27 0.39 -0.07 -1.58 -0.04 0.00 0.00 175.30 174.27 2k1m s TRP 41 N -0.20 2.80 -0.03 5.89 0.52 -1.26 -0.78 118.94 125.88 2k1m s TRP 41 Ca 0.28 -0.13 -0.14 0.00 0.02 0.00 0.00 56.10 56.14 2k1m s TRP 41 Cb -0.17 -1.44 0.02 0.00 -1.15 0.00 0.00 33.47 30.73 2k1m s TRP 41 CO 0.15 0.45 0.30 -1.14 0.02 0.00 0.00 176.95 176.73 2k1m s GLN 42 N -2.33 0.61 0.47 4.98 0.74 0.97 -0.05 119.66 125.05 2k1m s GLN 42 Ca 0.23 -0.09 0.06 0.00 0.05 0.00 0.00 55.36 55.61 2k1m s GLN 42 Cb -0.11 0.27 -0.01 0.00 1.10 0.00 0.00 33.01 34.26 2k1m s GLN 42 CO 0.15 -0.15 0.28 0.50 -0.55 0.00 0.00 175.29 175.52 2k1m s ARG 43 N -1.07 2.29 -1.09 1.67 3.52 0.48 -1.00 118.95 123.75 2k1m s ARG 43 Ca -0.11 -1.89 -0.23 0.00 -0.13 0.00 0.00 55.73 53.37 2k1m s ARG 43 Cb -0.05 -2.06 -0.07 0.00 -1.56 0.00 0.00 34.95 31.21 2k1m s ARG 43 CO 0.03 -0.33 1.92 0.20 -0.81 0.00 0.00 175.30 176.32 2k1m s GLY 44 N -4.08 0.23 0.00 8.12 0.00 -1.08 -3.01 107.32 107.51 2k1m s GLY 44 Ca 0.37 -1.96 0.00 0.00 0.00 0.00 0.00 44.72 43.13 2k1m s GLY 44 CO 0.22 3.49 0.00 0.61 0.00 0.00 0.00 173.10 177.42 2k1m n GLY 45 N 6.17 4.02 3.26 0.20 0.00 -1.26 -4.93 105.19 112.64 2k1m n GLY 45 Ca 0.43 -0.64 -0.09 0.00 0.00 0.00 0.00 46.02 45.72 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 0.00 0.15 0.64 1.61 0.15 -1.16 -5.16 113.70 109.93 2k1m s SER 46 Ca 0.00 -0.97 -0.12 0.00 0.70 0.00 0.00 55.95 55.56 2k1m s SER 46 Cb 0.00 0.37 -0.02 0.00 -1.71 0.00 0.00 66.02 64.66 2k1m s SER 46 CO 0.00 -0.81 1.05 -0.62 1.20 0.00 0.00 173.24 174.05 2k1m s ASP 47 N -2.98 5.73 0.08 5.45 2.15 -1.26 -0.39 116.67 125.44 2k1m s ASP 47 Ca 0.18 1.63 0.07 0.00 0.43 0.00 0.00 52.55 54.86 2k1m s ASP 47 Cb 0.05 -2.50 -0.04 0.00 -0.30 0.00 0.00 42.92 40.13 2k1m s ASP 47 CO -0.01 -1.21 -0.13 -0.63 -0.17 0.00 0.00 175.17 173.02 2k1m s ILE 48 N -2.89 3.16 0.15 4.11 1.01 0.93 -4.67 121.20 122.99 2k1m s ILE 48 Ca 0.59 -1.23 -0.24 0.00 0.00 0.00 0.00 60.65 59.77 2k1m s ILE 48 Cb -0.14 -2.43 0.07 0.00 0.01 0.00 0.00 42.46 39.98 2k1m s ILE 48 CO 0.48 0.20 0.65 -0.44 0.00 0.00 0.00 174.94 175.84 2k1m s SER 49 N -1.91 -0.51 -0.77 3.58 0.01 -1.26 -4.04 113.70 108.79 2k1m s SER 49 Ca 0.19 -0.06 -0.26 0.00 1.31 0.00 0.00 55.95 57.13 2k1m s SER 49 Cb -0.11 0.58 -0.10 0.00 0.21 0.00 0.00 66.02 66.60 2k1m s SER 49 CO 0.10 -0.96 2.25 0.00 0.41 0.00 0.00 173.24 175.05 2k1m s ALA 50 N -3.67 1.15 0.38 1.44 0.00 -1.26 -4.48 121.76 115.31 2k1m s ALA 50 Ca 0.03 -0.88 -0.16 0.00 0.00 0.00 0.00 51.96 50.95 2k1m s ALA 50 Cb -0.01 -4.53 0.06 0.00 0.00 0.00 0.00 23.12 18.64 2k1m s ALA 50 CO -0.10 -5.33 0.81 -1.54 0.00 0.00 0.00 175.76 169.60 2k1m s SER 51 N 10.12 0.01 0.48 0.00 1.04 -1.26 -4.93 113.70 119.16 2k1m s SER 51 Ca 0.86 -1.13 -0.21 0.00 0.48 0.00 0.00 55.95 55.94 2k1m s SER 51 Cb -0.12 0.83 -0.10 0.00 0.10 0.00 0.00 66.02 66.74 2k1m s SER 51 CO 0.09 -1.66 0.73 -3.20 0.98 0.00 0.00 173.24 170.18 2k1m n ASN 52 N -1.42 -0.06 0.00 7.02 5.15 -1.26 -0.88 115.26 123.80 2k1m n ASN 52 Ca -0.08 0.89 0.00 0.00 -0.60 0.00 0.00 54.58 54.79 2k1m n ASN 52 Cb 0.60 -1.23 0.00 0.00 -0.53 0.00 0.00 39.78 38.61 2k1m n ASN 52 CO 0.00 0.00 0.00 1.17 1.40 0.00 0.00 177.26 179.83 2k1m n LYS 53 N 0.10 0.00 -3.98 1.20 4.81 -1.26 -4.92 118.16 114.11 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 -2.87 -0.01 0.00 0.02 0.00 0.00 35.03 32.59 2k1m n LYS 53 CO 0.00 0.00 0.00 0.71 1.17 0.00 0.00 177.40 179.28 2k1m s TYR 54 N -3.13 0.76 -0.29 5.64 2.02 -0.06 -4.26 117.35 118.03 2k1m s TYR 54 Ca 0.00 -1.16 -0.17 0.00 -0.37 0.00 0.00 57.07 55.37 2k1m s TYR 54 Cb 0.00 0.26 0.12 0.00 -0.40 0.00 0.00 41.96 41.94 2k1m s TYR 54 CO 0.00 -1.34 0.87 0.20 -1.57 0.00 0.00 175.55 173.72 2k1m s GLY 55 N -3.20 -0.24 -0.13 0.71 0.00 -0.48 -4.15 107.32 99.83 2k1m s GLY 55 Ca 0.25 2.84 0.01 0.00 0.00 0.00 0.00 44.72 47.82 2k1m s GLY 55 CO 0.18 2.46 -0.16 1.08 0.00 0.00 0.00 173.10 176.67 2k1m s LEU 56 N 1.35 1.77 -0.34 0.66 1.43 -1.26 -0.09 118.68 122.20 2k1m s LEU 56 Ca -0.08 -0.49 0.01 0.00 -1.03 0.00 0.00 54.13 52.53 2k1m s LEU 56 Cb -0.04 -1.19 0.08 0.00 0.03 0.00 0.00 46.19 45.07 2k1m s LEU 56 CO -0.16 -0.01 0.06 0.00 0.23 0.00 0.00 176.35 176.47 2k1m s ALA 57 N 1.21 2.90 -0.04 4.21 0.00 -0.28 -4.90 121.76 124.86 2k1m s ALA 57 Ca -0.01 -2.23 0.01 0.00 0.00 0.00 0.00 51.96 49.72 2k1m s ALA 57 Cb -0.14 -2.03 -0.03 0.00 0.00 0.00 0.00 23.12 20.92 2k1m s ALA 57 CO -0.06 -1.55 -0.03 -0.08 0.00 0.00 0.00 175.76 174.04 2k1m s THR 58 N 1.08 3.98 -0.40 0.00 -1.32 -1.26 -0.94 115.64 116.78 2k1m s THR 58 Ca 0.03 -0.50 0.05 0.00 -1.21 0.00 0.00 61.69 60.06 2k1m s THR 58 Cb -0.20 -2.70 0.17 0.00 -1.51 0.00 0.00 72.50 68.25 2k1m s THR 58 CO -0.05 0.50 0.49 -0.70 -2.21 0.00 0.00 174.62 172.65 2k1m s GLU 59 N -1.15 0.76 4.61 7.08 2.12 -0.41 -5.01 118.70 126.70 2k1m s GLU 59 Ca 0.15 -0.77 0.00 0.00 0.36 0.00 0.00 54.97 54.71 2k1m s GLU 59 Cb -0.11 -0.44 0.00 0.00 0.26 0.00 0.00 34.13 33.84 2k1m s GLU 59 CO 0.05 -1.22 0.00 0.41 -0.54 0.00 0.00 175.26 173.96 2k1m n GLY 60 N 4.08 1.78 0.85 -1.50 0.00 -1.26 -2.77 105.19 106.36 2k1m n GLY 60 Ca 0.13 -0.05 0.08 0.00 0.00 0.00 0.00 46.02 46.18 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 1.89 -4.88 2.61 -2.24 -1.26 -4.17 114.28 106.22 2k1m n THR 61 Ca 0.00 -1.58 -0.31 0.00 -2.27 0.00 0.00 64.05 59.89 2k1m n THR 61 Cb 0.00 -0.01 -0.14 0.00 -2.10 0.00 0.00 70.33 68.08 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 -2.24 2.03 -0.15 -0.78 0.52 -1.12 -0.83 118.95 116.38 2k1m s ARG 62 Ca 0.37 -0.99 -0.04 0.00 -0.52 0.00 0.00 55.73 54.55 2k1m s ARG 62 Cb 0.27 -2.11 0.07 0.00 0.52 0.00 0.00 34.95 33.71 2k1m s ARG 62 CO 0.11 0.54 0.19 -1.01 0.02 0.00 0.00 175.30 175.15 2k1m s HIS 63 N -0.81 -0.19 -0.23 -0.53 3.76 0.10 -1.28 115.29 116.11 2k1m s HIS 63 Ca 0.12 0.34 -0.03 0.00 -0.15 0.00 0.00 55.06 55.34 2k1m s HIS 63 Cb -0.10 -0.35 0.01 0.00 1.11 0.00 0.00 32.58 33.25 2k1m s HIS 63 CO 0.03 -0.46 -0.06 0.99 -0.85 0.00 0.00 174.74 174.39 2k1m s THR 64 N 2.30 3.12 -0.40 1.30 2.01 -0.12 -0.33 115.64 123.52 2k1m s THR 64 Ca 0.05 -0.73 -0.18 0.00 0.31 0.00 0.00 61.69 61.14 2k1m s THR 64 Cb -0.14 -2.48 0.01 0.00 0.01 0.00 0.00 72.50 69.90 2k1m s THR 64 CO -0.09 0.34 0.46 -0.22 -0.69 0.00 0.00 174.62 174.42 2k1m s LEU 65 N 1.41 4.69 -0.21 4.42 2.96 -0.43 -1.12 118.68 130.40 2k1m s LEU 65 Ca 0.04 -0.49 -0.12 0.00 -0.22 0.00 0.00 54.13 53.33 2k1m s LEU 65 Cb -0.15 -2.45 -0.05 0.00 0.50 0.00 0.00 46.19 44.04 2k1m s LEU 65 CO -0.04 -0.56 0.24 -0.89 -1.32 0.00 0.00 176.35 173.78 2k1m s THR 66 N 2.24 5.31 -0.25 3.68 2.01 0.86 -1.28 115.64 128.23 2k1m s THR 66 Ca 0.14 0.39 -0.01 0.00 0.31 0.00 0.00 61.69 62.52 2k1m s THR 66 Cb -0.16 -3.58 0.07 0.00 0.01 0.00 0.00 72.50 68.84 2k1m s THR 66 CO 0.14 0.34 0.03 -0.69 -0.69 0.00 0.00 174.62 173.76 2k1m s VAL 67 N 0.92 0.93 -0.14 3.82 1.01 1.00 -1.38 120.40 126.55 2k1m s VAL 67 Ca 0.12 -1.04 0.19 0.00 0.00 0.00 0.00 61.98 61.26 2k1m s VAL 67 Cb -0.13 -1.47 -0.16 0.00 0.00 0.00 0.00 36.38 34.62 2k1m s VAL 67 CO 0.04 -0.34 0.71 0.54 0.00 0.00 0.00 175.10 176.05 2k1m n ARG 68 N 4.87 0.63 0.00 2.72 1.74 -1.26 -1.28 116.66 124.08 2k1m n ARG 68 Ca -0.07 0.08 0.11 0.00 -0.77 0.00 0.00 57.85 57.20 2k1m n ARG 68 Cb 0.45 -1.72 0.60 0.00 -1.02 0.00 0.00 32.46 30.77 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 -2.68 0.39 -1.61 5.56 4.07 -1.26 -4.62 120.64 120.49 2k1m n GLU 69 Ca -0.09 0.06 -0.49 0.00 -0.06 0.00 0.00 57.16 56.58 2k1m n GLU 69 Cb 0.75 -1.50 -0.05 0.00 -0.06 0.00 0.00 31.44 30.58 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 -1.24 0.41 -2.79 6.31 3.14 -1.25 -4.84 118.33 118.06 2k1m n VAL 70 Ca 0.12 -0.10 0.00 0.00 -2.96 0.00 0.00 64.34 61.40 2k1m n VAL 70 Cb 0.17 -1.02 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 2.45 4.93 0.19 7.55 0.00 -1.26 -1.56 105.19 117.49 2k1m n GLY 71 Ca 0.16 -1.31 0.14 0.00 0.00 0.00 0.00 46.02 45.01 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 -2.38 132.00 129.43 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 -1.91 3.49 1.70 -0.56 0.00 -1.26 -3.74 120.51 118.24 2k1m n ALA 73 Ca 0.01 -0.35 0.12 0.00 0.00 0.00 0.00 53.44 53.22 2k1m n ALA 73 Cb 0.25 -1.09 0.57 0.00 0.00 0.00 0.00 19.45 19.18 2k1m n ALA 73 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 2k1m n ASP 74 N -1.66 0.72 -3.21 0.00 9.92 -0.90 -4.48 116.55 116.94 2k1m n ASP 74 Ca 0.05 -1.44 -0.32 0.00 -0.53 0.00 0.00 54.79 52.55 2k1m n ASP 74 Cb 0.36 -0.03 -0.03 0.00 -0.64 0.00 0.00 41.12 40.78 2k1m n ASP 74 CO 0.00 0.00 0.00 1.67 0.13 0.00 0.00 177.20 179.00 2k1m n GLN 75 N -0.36 3.04 0.00 -1.24 7.27 -1.24 -4.67 117.38 120.17 2k1m n GLN 75 Ca 0.17 -1.88 0.00 0.00 0.07 0.00 0.00 57.00 55.37 2k1m n GLN 75 Cb 0.19 -2.64 0.00 0.00 2.41 0.00 0.00 30.24 30.21 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 3.61 2.27 2.92 1.69 0.00 -1.26 -4.97 105.19 109.46 2k1m n GLY 76 Ca 0.65 -0.08 -0.25 0.00 0.00 0.00 0.00 46.02 46.34 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 1.82 -0.07 1.61 1.04 -1.26 -3.95 113.70 113.89 2k1m s SER 77 Ca 0.00 -0.25 -0.16 0.00 0.48 0.00 0.00 55.95 56.01 2k1m s SER 77 Cb 0.00 -0.74 -0.05 0.00 0.10 0.00 0.00 66.02 65.33 2k1m s SER 77 CO 0.00 -0.07 0.44 -0.31 0.98 0.00 0.00 173.24 174.27 2k1m s TYR 78 N 1.32 3.61 -0.02 5.02 1.51 0.11 -2.63 117.35 126.27 2k1m s TYR 78 Ca -0.03 0.92 0.07 0.00 -1.01 0.00 0.00 57.07 57.02 2k1m s TYR 78 Cb -0.14 -2.43 -0.02 0.00 -0.11 0.00 0.00 41.96 39.27 2k1m s TYR 78 CO -0.03 0.38 -0.23 0.00 -1.11 0.00 0.00 175.55 174.56 2k1m s ALA 79 N -0.14 1.88 -0.14 3.71 0.00 -0.17 -0.07 121.76 126.82 2k1m s ALA 79 Ca 0.24 -0.97 -0.06 0.00 0.00 0.00 0.00 51.96 51.17 2k1m s ALA 79 Cb -0.16 -0.48 0.07 0.00 0.00 0.00 0.00 23.12 22.55 2k1m s ALA 79 CO 0.11 0.46 0.30 0.54 0.00 0.00 0.00 175.76 177.17 2k1m s VAL 80 N -0.53 -0.38 0.07 0.00 0.11 0.38 -0.02 120.40 120.03 2k1m s VAL 80 Ca 0.09 0.23 0.08 0.00 -2.93 0.00 0.00 61.98 59.45 2k1m s VAL 80 Cb -0.09 -0.49 -0.03 0.00 -1.53 0.00 0.00 36.38 34.24 2k1m s VAL 80 CO -0.01 0.10 -0.20 -0.63 -3.33 0.00 0.00 175.10 171.03 2k1m s ILE 81 N 2.21 2.67 -0.54 7.04 1.09 0.04 -1.38 121.20 132.33 2k1m s ILE 81 Ca -0.02 -1.34 0.05 0.00 -1.10 0.00 0.00 60.65 58.25 2k1m s ILE 81 Cb -0.12 -2.14 0.19 0.00 -1.06 0.00 0.00 42.46 39.34 2k1m s ILE 81 CO -0.10 0.26 0.48 0.00 -0.10 0.00 0.00 174.94 175.49 2k1m n ALA 82 N 1.34 3.15 0.00 9.38 0.00 -0.49 -0.05 120.51 133.84 2k1m n ALA 82 Ca -0.16 -3.86 0.00 0.00 0.00 0.00 0.00 53.44 49.42 2k1m n ALA 82 Cb 0.52 -0.87 0.00 0.00 0.00 0.00 0.00 19.45 19.10 2k1m n ALA 82 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2k1m n GLY 83 N 2.02 2.14 0.31 0.00 0.00 -1.26 -3.74 105.19 104.67 2k1m n GLY 83 Ca 0.25 -0.10 -0.22 0.00 0.00 0.00 0.00 46.02 45.96 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 5.70 1.58 -4.76 1.61 3.41 -1.26 -4.98 113.62 114.92 2k1m n SER 84 Ca 0.00 0.27 -0.41 0.00 -0.26 0.00 0.00 58.87 58.47 2k1m n SER 84 Cb 0.00 -0.65 -0.02 0.00 -0.26 0.00 0.00 64.21 63.28 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 -6.86 6.71 -0.09 4.04 0.15 -1.25 -5.02 113.70 111.38 2k1m s SER 85 Ca -0.30 2.69 0.01 0.00 0.70 0.00 0.00 55.95 59.05 2k1m s SER 85 Cb 0.11 -2.64 0.02 0.00 -1.71 0.00 0.00 66.02 61.80 2k1m s SER 85 CO 0.38 -0.62 -0.09 -0.75 1.20 0.00 0.00 173.24 173.36 2k1m s LYS 86 N -1.20 1.51 0.03 5.44 2.20 -1.26 -1.39 119.74 125.07 2k1m s LYS 86 Ca 0.53 -0.30 0.02 0.00 -0.36 0.00 0.00 55.97 55.87 2k1m s LYS 86 Cb -0.41 -1.43 -0.02 0.00 -1.51 0.00 0.00 37.83 34.46 2k1m s LYS 86 CO 0.49 -0.13 -0.08 0.54 -0.36 0.00 0.00 175.35 175.81 2k1m s VAL 87 N 1.22 0.58 0.00 4.02 0.11 -0.48 -5.01 120.40 120.84 2k1m s VAL 87 Ca -0.04 -0.83 0.02 0.00 -2.93 0.00 0.00 61.98 58.20 2k1m s VAL 87 Cb -0.14 -0.59 -0.01 0.00 -1.53 0.00 0.00 36.38 34.11 2k1m s VAL 87 CO -0.03 -0.20 -0.07 -1.59 -3.33 0.00 0.00 175.10 169.89 2k1m s LYS 88 N -1.12 0.56 0.20 1.54 -2.85 -1.26 -0.47 119.74 116.33 2k1m s LYS 88 Ca -0.05 -0.32 0.09 0.00 -1.00 0.00 0.00 55.97 54.69 2k1m s LYS 88 Cb -0.07 -0.52 -0.04 0.00 -2.06 0.00 0.00 37.83 35.13 2k1m s LYS 88 CO 0.00 0.14 -0.19 -0.59 0.10 0.00 0.00 175.35 174.82 2k1m s PHE 89 N -0.32 1.96 -0.09 1.78 -0.71 0.90 -4.96 117.98 116.52 2k1m s PHE 89 Ca 0.01 -0.45 -0.10 0.00 -1.04 0.00 0.00 56.93 55.36 2k1m s PHE 89 Cb -0.04 -0.93 -0.05 0.00 -1.21 0.00 0.00 43.02 40.80 2k1m s PHE 89 CO -0.00 0.44 0.23 -0.51 -1.34 0.00 0.00 175.22 174.03 2k1m s ASP 90 N -2.97 6.50 -0.38 1.98 1.01 -1.26 0.09 116.67 121.63 2k1m s ASP 90 Ca 0.21 0.60 -0.04 0.00 0.71 0.00 0.00 52.55 54.03 2k1m s ASP 90 Cb -0.05 -2.13 0.09 0.00 1.01 0.00 0.00 42.92 41.84 2k1m s ASP 90 CO 0.09 0.35 0.16 -0.22 0.21 0.00 0.00 175.17 175.75 2k1m s LEU 91 N -0.85 4.86 -0.43 1.23 1.98 -1.25 -3.64 118.68 120.57 2k1m s LEU 91 Ca 0.17 -1.73 -0.24 0.00 -2.89 0.00 0.00 54.13 49.44 2k1m s LEU 91 Cb -0.13 -1.82 0.02 0.00 0.66 0.00 0.00 46.19 44.92 2k1m s LEU 91 CO 0.06 -0.46 0.84 -0.54 -1.89 0.00 0.00 176.35 174.37 2k1m s LYS 92 N 1.22 3.56 0.16 1.98 1.02 -1.06 -4.14 119.74 122.48 2k1m s LYS 92 Ca 0.04 0.13 -0.27 0.00 0.02 0.00 0.00 55.97 55.88 2k1m s LYS 92 Cb -0.22 -3.90 -0.07 0.00 -0.52 0.00 0.00 37.83 33.12 2k1m s LYS 92 CO -0.02 -1.08 0.85 0.08 -0.92 0.00 0.00 175.35 174.25 2k1m s VAL 93 N 3.43 4.37 0.07 3.17 1.01 -1.26 -2.73 120.40 128.45 2k1m s VAL 93 Ca 0.33 1.85 -0.10 0.00 0.00 0.00 0.00 61.98 64.06 2k1m s VAL 93 Cb -0.12 -4.21 -0.06 0.00 0.00 0.00 0.00 36.38 31.99 2k1m s VAL 93 CO 0.22 0.46 0.39 -0.63 0.00 0.00 0.00 175.10 175.55 2k1m s ILE 94 N -0.80 5.10 0.00 2.22 1.01 -0.42 -4.91 121.20 123.40 2k1m s ILE 94 Ca 0.39 0.45 0.00 0.00 0.00 0.00 0.00 60.65 61.49 2k1m s ILE 94 Cb -0.23 -3.64 0.00 0.00 0.01 0.00 0.00 42.46 38.59 2k1m s ILE 94 CO 0.28 0.30 0.45 -0.62 0.00 0.00 0.00 174.94 175.35