#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3h6s s ALA 2 N 0.00 3.67 -0.02 -5.12 0.00 -1.26 -4.86 121.76 114.16 3h6s s ALA 2 Ca 0.00 1.46 -0.33 0.00 0.00 0.00 0.00 51.96 53.09 3h6s s ALA 2 Cb 0.00 -3.60 -0.11 0.00 0.00 0.00 0.00 23.12 19.41 3h6s s ALA 2 CO 0.00 -0.88 1.87 0.43 0.00 0.00 0.00 175.76 177.19 3h6s n SER 3 N 1.97 3.63 -4.90 0.00 7.64 -1.26 -4.83 113.62 115.86 3h6s n SER 3 Ca 0.06 0.97 -0.31 0.00 1.01 0.00 0.00 58.87 60.60 3h6s n SER 3 Cb 0.39 -1.42 -0.04 0.00 -1.01 0.00 0.00 64.21 62.12 3h6s n SER 3 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 3h6s s LEU 4 N 3.78 4.30 0.23 -3.43 1.02 -1.26 -5.07 118.68 118.25 3h6s s LEU 4 Ca 0.90 0.25 -0.19 0.00 0.02 0.00 0.00 54.13 55.10 3h6s s LEU 4 Cb -0.62 -2.88 -0.08 0.00 0.02 0.00 0.00 46.19 42.63 3h6s s LEU 4 CO 0.47 0.18 0.72 -0.70 0.02 0.00 0.00 176.35 177.04 3h6s s GLU 5 N -2.45 4.22 0.25 1.70 2.12 -1.26 -4.84 118.70 118.44 3h6s s GLU 5 Ca 0.34 0.84 -0.31 0.00 0.36 0.00 0.00 54.97 56.20 3h6s s GLU 5 Cb -0.13 -2.85 -0.13 0.00 0.26 0.00 0.00 34.13 31.28 3h6s s GLU 5 CO 0.27 0.38 1.37 -0.25 -0.54 0.00 0.00 175.26 176.48 3h6s n ASP 6 N 0.64 2.60 0.00 -1.70 9.92 -1.26 -4.89 116.55 121.86 3h6s n ASP 6 Ca -0.02 1.15 0.00 0.00 -0.53 0.00 0.00 54.79 55.39 3h6s n ASP 6 Cb 0.51 -1.41 0.00 0.00 -0.64 0.00 0.00 41.12 39.58 3h6s n ASP 6 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 3h6s n GLY 7 N 1.98 -1.83 3.86 0.44 0.00 -0.97 -5.01 105.19 103.67 3h6s n GLY 7 Ca 0.11 -1.23 -0.37 0.00 0.00 0.00 0.00 46.02 44.53 3h6s n GLY 7 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3h6s s THR 8 N -2.69 5.19 0.20 2.61 -4.23 -1.26 0.35 115.64 115.82 3h6s s THR 8 Ca 0.00 0.54 -0.05 0.00 -1.18 0.00 0.00 61.69 61.00 3h6s s THR 8 Cb 0.00 -3.61 -0.03 0.00 1.34 0.00 0.00 72.50 70.21 3h6s s THR 8 CO 0.00 0.51 0.24 -0.31 -0.54 0.00 0.00 174.62 174.52 3h6s s TYR 9 N -1.15 0.83 -0.03 3.99 1.51 0.71 -0.08 117.35 123.13 3h6s s TYR 9 Ca 0.24 -1.12 0.04 0.00 -1.01 0.00 0.00 57.07 55.22 3h6s s TYR 9 Cb -0.15 -0.29 -0.03 0.00 -0.11 0.00 0.00 41.96 41.39 3h6s s TYR 9 CO 0.12 -0.74 -0.13 1.03 -1.11 0.00 0.00 175.55 174.72 3h6s s ARG 10 N -4.09 2.46 -0.24 -0.62 0.52 -0.44 -0.60 118.95 115.94 3h6s s ARG 10 Ca 0.31 -0.74 -0.00 0.00 -0.52 0.00 0.00 55.73 54.78 3h6s s ARG 10 Cb 0.04 -2.38 0.03 0.00 0.52 0.00 0.00 34.95 33.17 3h6s s ARG 10 CO 0.09 0.61 -0.10 -0.51 0.02 0.00 0.00 175.30 175.41 3h6s s LEU 11 N -0.97 3.06 -0.17 2.53 1.02 -1.26 -1.42 118.68 121.48 3h6s s LEU 11 Ca 0.13 -0.96 -0.07 0.00 0.02 0.00 0.00 54.13 53.25 3h6s s LEU 11 Cb -0.11 -1.60 -0.04 0.00 0.02 0.00 0.00 46.19 44.46 3h6s s LEU 11 CO 0.02 -0.12 0.07 -0.60 0.02 0.00 0.00 176.35 175.75 3h6s s ARG 12 N 1.26 3.85 -0.01 1.70 3.52 0.03 -1.61 118.95 127.69 3h6s s ARG 12 Ca -0.01 -0.31 -0.30 0.00 -0.13 0.00 0.00 55.73 54.98 3h6s s ARG 12 Cb -0.17 -3.20 -0.06 0.00 -1.56 0.00 0.00 34.95 29.96 3h6s s ARG 12 CO -0.06 0.38 1.64 0.00 -0.81 0.00 0.00 175.30 176.45 3h6s s ALA 13 N 0.08 3.63 0.12 6.12 0.00 0.52 -0.54 121.76 131.69 3h6s s ALA 13 Ca 0.06 1.03 0.02 0.00 0.00 0.00 0.00 51.96 53.06 3h6s s ALA 13 Cb -0.12 -3.72 -0.01 0.00 0.00 0.00 0.00 23.12 19.27 3h6s s ALA 13 CO 0.00 -1.27 0.12 1.55 0.00 0.00 0.00 175.76 176.16 3h6s n VAL 14 N 5.18 0.00 -4.13 0.00 3.14 0.26 -4.61 118.33 118.18 3h6s n VAL 14 Ca 0.17 -0.77 -0.12 0.00 -2.96 0.00 0.00 64.34 60.65 3h6s n VAL 14 Cb 0.42 0.41 -0.11 0.00 -1.06 0.00 0.00 33.84 33.50 3h6s n VAL 14 CO 0.00 0.00 0.00 -0.89 -6.46 0.00 0.00 176.83 169.48 3h6s s THR 15 N -2.50 0.66 0.30 1.55 2.01 -1.19 -0.98 115.64 115.48 3h6s s THR 15 Ca 0.13 -1.59 0.00 0.00 0.31 0.00 0.00 61.69 60.54 3h6s s THR 15 Cb 0.00 -1.26 0.16 0.00 0.01 0.00 0.00 72.50 71.42 3h6s s THR 15 CO 0.09 -0.66 1.85 0.00 -0.69 0.00 0.00 174.62 175.20 3h6s h THR 16 N 3.59 1.21 0.00 -0.82 1.03 -0.84 -2.07 112.91 115.01 3h6s h THR 16 Ca -0.36 -0.78 -0.11 0.00 -0.01 0.00 0.00 66.41 65.16 3h6s h THR 16 Cb 1.18 0.72 -0.02 0.00 -1.07 0.00 0.00 68.15 68.96 3h6s h THR 16 CO 0.55 0.29 -0.51 0.28 -0.01 0.00 0.00 175.52 176.11 3h6s h SER 17 N 0.73 0.00 -2.11 0.00 0.02 -1.95 -3.37 113.55 106.87 3h6s h SER 17 Ca 0.16 0.00 -0.57 0.00 -0.84 0.00 0.00 61.79 60.54 3h6s h SER 17 Cb 0.28 0.00 -0.39 0.00 0.14 0.00 0.00 62.40 62.43 3h6s h SER 17 CO -0.00 0.51 -1.03 -3.20 -1.14 0.00 0.00 176.83 171.98 3h6s n ASN 18 N -3.36 0.44 0.16 3.07 5.15 -1.03 -4.99 115.26 114.70 3h6s n ASN 18 Ca 0.01 -2.71 0.12 0.00 -0.60 0.00 0.00 54.58 51.40 3h6s n ASN 18 Cb 0.67 -0.63 0.57 0.00 -0.53 0.00 0.00 39.78 39.87 3h6s n ASN 18 CO 0.00 0.00 0.00 1.55 1.40 0.00 0.00 177.26 180.21 3h6s h PRO 19 N 4.35 0.00 -2.55 1.20 0.13 -1.56 -3.15 132.00 130.42 3h6s h PRO 19 Ca 0.12 0.00 -0.58 0.00 -0.87 0.00 0.00 66.00 64.67 3h6s h PRO 19 Cb 0.86 0.00 -0.39 0.00 0.13 0.00 0.00 31.00 31.60 3h6s h PRO 19 CO 0.48 0.00 -0.88 0.34 -0.23 0.00 0.00 178.00 177.72 3h6s s ASP 20 N -4.28 2.60 0.22 1.44 3.68 -1.26 -4.81 116.67 114.26 3h6s s ASP 20 Ca 0.01 -2.44 0.20 0.00 2.13 0.00 0.00 52.55 52.45 3h6s s ASP 20 Cb 0.08 -0.44 0.91 0.00 -1.45 0.00 0.00 42.92 42.02 3h6s s ASP 20 CO 0.32 -0.27 1.61 -2.65 0.13 0.00 0.00 175.17 174.31 3h6s n PRO 21 N 3.70 0.14 0.00 4.34 -0.02 -1.26 -4.98 135.00 136.92 3h6s n PRO 21 Ca 0.17 0.47 0.00 0.00 -2.02 0.00 0.00 63.50 62.11 3h6s n PRO 21 Cb 0.40 -1.82 0.00 0.00 -0.02 0.00 0.00 33.50 32.06 3h6s n PRO 21 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3h6s n GLY 22 N -0.48 -0.09 3.72 -1.23 0.00 -1.26 -5.04 105.19 100.80 3h6s n GLY 22 Ca 0.01 -2.00 -0.29 0.00 0.00 0.00 0.00 46.02 43.74 3h6s n GLY 22 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3h6s s VAL 23 N 0.00 2.50 0.00 1.61 -7.23 -1.26 -4.85 120.40 111.17 3h6s s VAL 23 Ca 0.00 0.16 0.00 0.00 -1.81 0.00 0.00 61.98 60.33 3h6s s VAL 23 Cb 0.00 -2.68 0.00 0.00 0.56 0.00 0.00 36.38 34.26 3h6s s VAL 23 CO 0.00 -0.21 0.00 0.61 -0.31 0.00 0.00 175.10 175.19 3h6s n GLY 24 N -1.23 1.28 2.70 2.32 0.00 -1.26 -5.04 105.19 103.96 3h6s n GLY 24 Ca 0.06 -0.71 0.00 0.00 0.00 0.00 0.00 46.02 45.37 3h6s n GLY 24 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3h6s n GLY 25 N 0.00 -1.99 3.15 -0.02 0.00 -1.26 -4.93 105.19 100.13 3h6s n GLY 25 Ca 0.00 -1.80 -0.21 0.00 0.00 0.00 0.00 46.02 44.01 3h6s n GLY 25 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3h6s s GLU 26 N -0.08 1.00 0.07 1.61 2.02 -1.26 -4.14 118.70 117.91 3h6s s GLU 26 Ca 0.00 -0.74 0.07 0.00 0.02 0.00 0.00 54.97 54.32 3h6s s GLU 26 Cb 0.00 -1.01 -0.03 0.00 0.10 0.00 0.00 34.13 33.19 3h6s s GLU 26 CO 0.00 0.25 -0.19 0.71 0.02 0.00 0.00 175.26 176.05 3h6s s TYR 27 N -0.78 1.66 0.08 1.61 2.02 0.29 -0.35 117.35 121.88 3h6s s TYR 27 Ca 0.03 -0.40 -0.31 0.00 -0.37 0.00 0.00 57.07 56.02 3h6s s TYR 27 Cb -0.08 -0.95 -0.08 0.00 -0.40 0.00 0.00 41.96 40.45 3h6s s TYR 27 CO 0.01 0.13 1.57 0.00 -1.57 0.00 0.00 175.55 175.69 3h6s s ALA 28 N -1.00 3.68 -0.06 3.71 0.00 -0.64 -1.04 121.76 126.42 3h6s s ALA 28 Ca 0.05 1.18 0.00 0.00 0.00 0.00 0.00 51.96 53.19 3h6s s ALA 28 Cb -0.09 -3.65 0.02 0.00 0.00 0.00 0.00 23.12 19.40 3h6s s ALA 28 CO 0.03 -0.97 -0.04 0.99 0.00 0.00 0.00 175.76 175.77 3h6s s THR 29 N 2.18 0.58 0.28 0.00 2.01 0.24 -4.48 115.64 116.44 3h6s s THR 29 Ca 0.71 -0.10 -0.29 0.00 0.31 0.00 0.00 61.69 62.32 3h6s s THR 29 Cb -0.39 -0.63 -0.09 0.00 0.01 0.00 0.00 72.50 71.40 3h6s s THR 29 CO 0.31 0.25 0.99 0.54 -0.69 0.00 0.00 174.62 176.03 3h6s s VAL 30 N 1.23 3.90 -0.14 3.82 0.11 -0.70 -0.22 120.40 128.40 3h6s s VAL 30 Ca -0.06 1.82 -0.09 0.00 -2.93 0.00 0.00 61.98 60.72 3h6s s VAL 30 Cb -0.14 -4.12 -0.06 0.00 -1.53 0.00 0.00 36.38 30.53 3h6s s VAL 30 CO -0.02 0.36 -0.22 -0.62 -3.33 0.00 0.00 175.10 171.28 3h6s n GLU 31 N 1.13 0.35 -3.64 1.54 1.02 -1.26 -4.89 120.64 114.87 3h6s n GLU 31 Ca -0.01 0.15 -0.04 0.00 -0.02 0.00 0.00 57.16 57.24 3h6s n GLU 31 Cb 0.47 -1.09 -0.01 0.00 -0.02 0.00 0.00 31.44 30.79 3h6s n GLU 31 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 3h6s s GLY 32 N -5.10 -0.34 0.04 0.62 0.00 -1.26 -5.06 107.32 96.23 3h6s s GLY 32 Ca -0.22 0.61 -0.33 0.00 0.00 0.00 0.00 44.72 44.77 3h6s s GLY 32 CO 0.29 0.17 1.77 0.00 0.00 0.00 0.00 173.10 175.32 3h6s n ALA 33 N -0.37 1.31 -2.15 3.20 0.00 -1.26 -1.33 120.51 119.91 3h6s n ALA 33 Ca -0.07 0.34 -0.18 0.00 0.00 0.00 0.00 53.44 53.54 3h6s n ALA 33 Cb 0.61 -2.47 -0.02 0.00 0.00 0.00 0.00 19.45 17.57 3h6s n ALA 33 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3h6s n ARG 34 N 5.33 -1.38 -4.26 0.00 5.12 0.61 -4.99 116.66 117.09 3h6s n ARG 34 Ca 0.20 0.93 -0.24 0.00 -1.93 0.00 0.00 57.85 56.81 3h6s n ARG 34 Cb 0.31 -5.37 -0.07 0.00 -1.16 0.00 0.00 32.46 26.17 3h6s n ARG 34 CO 0.00 0.00 0.00 -0.65 -1.93 0.00 0.00 177.63 175.05 3h6s s GLN 35 N -4.57 2.23 0.32 5.56 -0.21 -0.44 -4.81 119.66 117.74 3h6s s GLN 35 Ca 0.00 -1.57 -0.29 0.00 0.02 0.00 0.00 55.36 53.52 3h6s s GLN 35 Cb 0.00 -2.08 -0.12 0.00 1.00 0.00 0.00 33.01 31.81 3h6s s GLN 35 CO 0.00 0.23 1.48 -2.30 -2.12 0.00 0.00 175.29 172.57 3h6s n PRO 36 N -0.97 2.50 -2.76 2.91 -0.02 -1.26 -1.24 135.00 134.15 3h6s n PRO 36 Ca -0.05 0.88 -0.40 0.00 -2.02 0.00 0.00 63.50 61.91 3h6s n PRO 36 Cb 0.61 -2.59 -0.06 0.00 -0.02 0.00 0.00 33.50 31.44 3h6s n PRO 36 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 3h6s s VAL 37 N -0.59 4.18 0.40 -1.45 1.01 0.12 -4.41 120.40 119.65 3h6s s VAL 37 Ca 0.59 2.05 0.08 0.00 0.00 0.00 0.00 61.98 64.70 3h6s s VAL 37 Cb -0.52 -4.31 -0.01 0.00 0.00 0.00 0.00 36.38 31.53 3h6s s VAL 37 CO 0.56 0.46 0.41 -0.54 0.00 0.00 0.00 175.10 176.00 3h6s s LYS 38 N -0.94 2.68 -0.26 2.72 1.02 0.70 -2.04 119.74 123.63 3h6s s LYS 38 Ca 0.42 -1.38 -0.03 0.00 0.02 0.00 0.00 55.97 55.00 3h6s s LYS 38 Cb -0.25 -2.52 0.02 0.00 -0.52 0.00 0.00 37.83 34.56 3h6s s LYS 38 CO 0.31 -0.14 -0.02 0.00 -0.92 0.00 0.00 175.35 174.58 3h6s s ALA 39 N -2.39 2.80 0.02 5.17 0.00 0.16 0.79 121.76 128.31 3h6s s ALA 39 Ca 0.48 -1.46 0.01 0.00 0.00 0.00 0.00 51.96 50.99 3h6s s ALA 39 Cb -0.06 -1.81 -0.02 0.00 0.00 0.00 0.00 23.12 21.23 3h6s s ALA 39 CO 0.29 -0.84 -0.04 -1.21 0.00 0.00 0.00 175.76 173.96 3h6s s GLU 40 N 1.37 0.35 0.91 0.00 0.41 -0.20 -4.59 118.70 116.94 3h6s s GLU 40 Ca 0.01 -0.54 -0.12 0.00 -0.41 0.00 0.00 54.97 53.91 3h6s s GLU 40 Cb -0.17 -0.07 0.14 0.00 -1.78 0.00 0.00 34.13 32.25 3h6s s GLU 40 CO -0.03 -0.00 1.09 -1.25 -0.49 0.00 0.00 175.26 174.59 3h6s s PRO 41 N -1.20 1.17 -1.31 0.39 0.04 -1.26 -0.54 135.00 132.27 3h6s s PRO 41 Ca -0.11 0.78 -0.17 0.00 0.04 0.00 0.00 61.00 61.54 3h6s s PRO 41 Cb -0.08 -1.80 0.04 0.00 0.04 0.00 0.00 34.50 32.70 3h6s s PRO 41 CO -0.00 -2.29 1.89 0.45 0.04 0.00 0.00 177.00 177.08 3h6s n SER 42 N -3.91 4.42 -4.33 6.66 2.88 -1.26 -4.62 113.62 113.46 3h6s n SER 42 Ca 0.07 -2.87 -0.17 0.00 -1.33 0.00 0.00 58.87 54.57 3h6s n SER 42 Cb 0.55 -1.70 -0.10 0.00 -0.75 0.00 0.00 64.21 62.21 3h6s n SER 42 CO 0.00 0.00 0.00 0.42 -1.23 0.00 0.00 175.04 174.23 3h6s s THR 43 N 4.53 0.92 0.22 2.46 -4.23 -1.26 -4.95 115.64 113.33 3h6s s THR 43 Ca 0.53 -2.02 -0.09 0.00 -1.18 0.00 0.00 61.69 58.94 3h6s s THR 43 Cb 0.07 -2.40 0.21 0.00 1.34 0.00 0.00 72.50 71.71 3h6s s THR 43 CO 0.04 -0.26 1.67 -0.65 -0.54 0.00 0.00 174.62 174.88 3h6s h PRO 44 N 2.46 0.17 0.00 3.99 0.11 -2.00 0.17 132.00 136.89 3h6s h PRO 44 Ca -0.38 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.72 3h6s h PRO 44 Cb 1.23 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.30 3h6s h PRO 44 CO 0.64 0.11 0.00 -2.30 -0.21 0.00 0.00 178.00 176.24 3h6s n PRO 45 N -5.23 0.05 0.00 1.05 -0.02 -1.26 -3.70 135.00 125.90 3h6s n PRO 45 Ca 0.11 0.41 0.00 0.00 -2.02 0.00 0.00 63.50 61.99 3h6s n PRO 45 Cb 0.39 -1.63 0.00 0.00 -0.02 0.00 0.00 33.50 32.24 3h6s n PRO 45 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67 3h6s n PHE 46 N -1.74 0.00 -0.34 6.00 3.01 0.37 -4.81 117.46 119.94 3h6s n PHE 46 Ca 0.02 0.00 0.12 0.00 1.01 0.00 0.00 57.45 58.60 3h6s n PHE 46 Cb 0.11 0.00 0.31 0.00 -0.01 0.00 0.00 39.48 39.89 3h6s n PHE 46 CO 0.00 0.00 0.00 0.35 1.01 0.00 0.00 176.76 178.12 3h6s h PHE 47 N 0.00 1.02 0.00 1.38 3.57 -1.02 -1.61 116.94 120.28 3h6s h PHE 47 Ca 0.00 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.53 3h6s h PHE 47 Cb 0.00 -0.30 0.00 0.00 2.79 0.00 0.00 35.95 38.44 3h6s h PHE 47 CO 0.00 0.22 0.00 0.39 -2.23 0.00 0.00 178.31 176.69 3h6s n GLU 48 N -4.79 0.75 -0.40 1.11 1.02 -1.26 -3.57 120.64 113.50 3h6s n GLU 48 Ca 0.23 0.00 0.07 0.00 -0.02 0.00 0.00 57.16 57.44 3h6s n GLU 48 Cb 0.56 -1.42 0.13 0.00 -0.02 0.00 0.00 31.44 30.70 3h6s n GLU 48 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 3h6s n ARG 49 N -0.92 1.11 -0.11 3.49 1.74 -0.61 -4.81 116.66 116.56 3h6s n ARG 49 Ca 0.15 -2.55 0.09 0.00 -0.77 0.00 0.00 57.85 54.76 3h6s n ARG 49 Cb 0.07 -1.29 0.14 0.00 -1.02 0.00 0.00 32.46 30.36 3h6s n ARG 49 CO 0.00 0.00 0.00 1.04 -1.52 0.00 0.00 177.63 177.15 3h6s n GLN 50 N -1.00 1.71 -4.14 5.56 6.02 -1.23 -1.71 117.38 122.58 3h6s n GLN 50 Ca 0.14 -2.47 -0.34 0.00 -0.01 0.00 0.00 57.00 54.32 3h6s n GLN 50 Cb 0.70 -1.48 -0.11 0.00 1.02 0.00 0.00 30.24 30.37 3h6s n GLN 50 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 3h6s s ILE 51 N -2.61 4.24 0.06 5.09 1.01 -1.26 -4.29 121.20 123.44 3h6s s ILE 51 Ca 0.29 -0.22 0.08 0.00 0.00 0.00 0.00 60.65 60.80 3h6s s ILE 51 Cb 0.25 -2.90 -0.03 0.00 0.01 0.00 0.00 42.46 39.79 3h6s s ILE 51 CO 0.04 0.45 -0.23 0.26 0.00 0.00 0.00 174.94 175.46 3h6s s TRP 52 N 0.62 2.03 -0.29 3.97 0.52 0.23 -4.65 118.94 121.37 3h6s s TRP 52 Ca 0.00 -0.39 -0.17 0.00 0.02 0.00 0.00 56.10 55.56 3h6s s TRP 52 Cb -0.14 -1.19 -0.02 0.00 -1.15 0.00 0.00 33.47 30.97 3h6s s TRP 52 CO 0.02 0.14 0.46 -1.14 0.02 0.00 0.00 176.95 176.45 3h6s s GLN 53 N -1.37 3.91 -0.21 4.98 2.00 0.26 -0.21 119.66 129.02 3h6s s GLN 53 Ca 0.09 0.06 -0.06 0.00 -2.00 0.00 0.00 55.36 53.45 3h6s s GLN 53 Cb -0.09 -3.70 -0.03 0.00 0.80 0.00 0.00 33.01 29.99 3h6s s GLN 53 CO 0.03 -0.41 0.03 0.08 -0.50 0.00 0.00 175.29 174.52 3h6s s VAL 54 N 2.23 4.19 -0.10 1.34 1.01 0.16 -0.18 120.40 129.04 3h6s s VAL 54 Ca 0.18 -0.23 0.02 0.00 0.00 0.00 0.00 61.98 61.94 3h6s s VAL 54 Cb -0.16 -2.91 0.02 0.00 0.00 0.00 0.00 36.38 33.33 3h6s s VAL 54 CO 0.11 0.41 -0.14 -0.89 0.00 0.00 0.00 175.10 174.58 3h6s s THR 55 N 1.07 1.42 -0.18 3.92 2.01 -0.51 -2.29 115.64 121.08 3h6s s THR 55 Ca 0.03 -0.60 -0.21 0.00 0.31 0.00 0.00 61.69 61.22 3h6s s THR 55 Cb -0.14 -1.31 -0.03 0.00 0.01 0.00 0.00 72.50 71.03 3h6s s THR 55 CO 0.02 0.43 0.66 -0.60 -0.69 0.00 0.00 174.62 174.43 3h6s s ARG 56 N 0.99 4.25 0.70 4.92 3.52 -1.26 -1.58 118.95 130.49 3h6s s ARG 56 Ca -0.07 0.68 -0.04 0.00 -0.13 0.00 0.00 55.73 56.18 3h6s s ARG 56 Cb -0.15 -3.56 0.09 0.00 -1.56 0.00 0.00 34.95 29.77 3h6s s ARG 56 CO -0.01 -0.21 0.99 -0.80 -0.81 0.00 0.00 175.30 174.45 3h6s s ASN 57 N 1.14 4.56 -0.21 -2.12 0.02 0.25 -4.97 114.94 113.61 3h6s s ASN 57 Ca 0.31 0.04 -0.23 0.00 -1.02 0.00 0.00 52.86 51.96 3h6s s ASN 57 Cb -0.16 -0.58 -0.02 0.00 0.02 0.00 0.00 41.25 40.51 3h6s s ASN 57 CO 0.11 -1.72 0.75 -0.94 0.02 0.00 0.00 177.10 175.32 3h6s s SER 58 N -4.62 6.79 0.00 -1.22 1.04 -1.26 -2.38 113.70 112.06 3h6s s SER 58 Ca 0.63 0.97 0.00 0.00 0.48 0.00 0.00 55.95 58.03 3h6s s SER 58 Cb -0.08 -2.40 0.00 0.00 0.10 0.00 0.00 66.02 63.64 3h6s s SER 58 CO 0.44 -0.40 0.00 -0.67 0.98 0.00 0.00 173.24 173.59 3h6s n ASP 59 N 5.49 0.00 -0.17 7.02 -0.08 -1.26 -4.81 116.55 122.74 3h6s n ASP 59 Ca 0.02 0.00 -0.02 0.00 -1.51 0.00 0.00 54.79 53.28 3h6s n ASP 59 Cb 0.49 0.00 -0.01 0.00 2.34 0.00 0.00 41.12 43.94 3h6s n ASP 59 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 3h6s n GLY 60 N 0.00 0.40 3.94 0.27 0.00 -1.00 -5.01 105.19 103.80 3h6s n GLY 60 Ca 0.00 -0.08 -0.24 0.00 0.00 0.00 0.00 46.02 45.70 3h6s n GLY 60 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3h6s s GLN 61 N -1.50 3.49 0.21 1.61 -0.21 -1.26 -4.75 119.66 117.25 3h6s s GLN 61 Ca 0.00 -0.40 0.10 0.00 0.02 0.00 0.00 55.36 55.08 3h6s s GLN 61 Cb 0.00 -2.74 -0.05 0.00 1.00 0.00 0.00 33.01 31.23 3h6s s GLN 61 CO 0.00 0.25 -0.18 -1.12 -2.12 0.00 0.00 175.29 172.12 3h6s s SER 62 N -3.83 3.01 0.24 5.90 0.01 0.02 0.88 113.70 119.93 3h6s s SER 62 Ca 0.39 -0.95 0.11 0.00 1.31 0.00 0.00 55.95 56.80 3h6s s SER 62 Cb -0.10 -0.20 -0.05 0.00 0.21 0.00 0.00 66.02 65.88 3h6s s SER 62 CO 0.33 -0.03 -0.15 0.42 0.41 0.00 0.00 173.24 174.22 3h6s s THR 63 N -2.38 2.80 -0.21 1.44 -4.23 -0.62 0.68 115.64 113.12 3h6s s THR 63 Ca 0.22 -2.07 -0.02 0.00 -1.18 0.00 0.00 61.69 58.64 3h6s s THR 63 Cb -0.04 -2.43 0.06 0.00 1.34 0.00 0.00 72.50 71.43 3h6s s THR 63 CO 0.09 -0.27 0.02 -0.63 -0.54 0.00 0.00 174.62 173.29 3h6s s ILE 64 N -2.12 0.76 0.17 2.99 1.01 -1.26 -1.43 121.20 121.32 3h6s s ILE 64 Ca 0.27 -0.78 0.09 0.00 0.00 0.00 0.00 60.65 60.24 3h6s s ILE 64 Cb -0.07 -1.25 -0.04 0.00 0.01 0.00 0.00 42.46 41.11 3h6s s ILE 64 CO 0.15 -0.23 -0.20 -0.54 0.00 0.00 0.00 174.94 174.11 3h6s s LYS 65 N 1.74 1.33 -0.27 2.79 1.02 0.75 -1.15 119.74 125.95 3h6s s LYS 65 Ca -0.01 -1.42 -0.10 0.00 0.02 0.00 0.00 55.97 54.46 3h6s s LYS 65 Cb -0.17 -1.49 -0.05 0.00 -0.52 0.00 0.00 37.83 35.59 3h6s s LYS 65 CO -0.09 0.32 0.16 -0.47 -0.92 0.00 0.00 175.35 174.35 3h6s s TYR 66 N -1.83 3.21 -2.47 3.18 5.04 0.15 0.90 117.35 125.53 3h6s s TYR 66 Ca 0.16 0.04 0.22 0.00 -2.44 0.00 0.00 57.07 55.04 3h6s s TYR 66 Cb -0.07 -2.34 0.11 0.00 0.35 0.00 0.00 41.96 40.02 3h6s s TYR 66 CO 0.07 -0.16 1.14 1.04 -1.34 0.00 0.00 175.55 176.30 3h6s n GLN 67 N 4.92 1.83 -0.45 4.97 6.02 -1.26 -4.28 117.38 129.12 3h6s n GLN 67 Ca -0.15 -1.53 0.09 0.00 -0.01 0.00 0.00 57.00 55.41 3h6s n GLN 67 Cb 0.52 -1.42 0.30 0.00 1.02 0.00 0.00 30.24 30.65 3h6s n GLN 67 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3h6s n GLY 68 N 1.28 2.19 0.23 1.08 0.00 -1.26 -4.53 105.19 104.17 3h6s n GLY 68 Ca 0.11 -0.71 0.09 0.00 0.00 0.00 0.00 46.02 45.51 3h6s n GLY 68 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 3h6s h LEU 69 N 3.60 0.00 -1.38 0.99 -0.00 -1.96 -3.47 115.31 113.08 3h6s h LEU 69 Ca 0.00 0.00 -0.22 0.00 -0.00 0.00 0.00 57.88 57.66 3h6s h LEU 69 Cb 1.11 0.00 0.10 0.00 -0.00 0.00 0.00 40.66 41.87 3h6s h LEU 69 CO 0.12 0.23 -0.45 -3.20 -0.00 0.00 0.00 178.44 175.15 3h6s n ASN 70 N -3.59 -3.25 -4.36 -0.43 2.85 -1.26 -5.04 115.26 100.18 3h6s n ASN 70 Ca -0.01 -0.36 -0.22 0.00 -0.11 0.00 0.00 54.58 53.88 3h6s n ASN 70 Cb 0.37 -3.31 -0.11 0.00 1.24 0.00 0.00 39.78 37.97 3h6s n ASN 70 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 3h6s s ALA 71 N -3.21 2.14 -2.00 5.20 0.00 -1.26 -5.02 121.76 117.61 3h6s s ALA 71 Ca 0.17 -1.57 0.09 0.00 0.00 0.00 0.00 51.96 50.64 3h6s s ALA 71 Cb -0.07 -0.19 0.51 0.00 0.00 0.00 0.00 23.12 23.36 3h6s s ALA 71 CO 0.45 0.24 0.93 -0.35 0.00 0.00 0.00 175.76 177.02 3h6s n PRO 72 N 0.10 0.40 -4.49 0.00 -0.04 -1.26 -4.70 135.00 125.02 3h6s n PRO 72 Ca -0.12 0.00 -0.24 0.00 -0.04 0.00 0.00 63.50 63.10 3h6s n PRO 72 Cb 0.58 -1.33 -0.08 0.00 -0.04 0.00 0.00 33.50 32.62 3h6s n PRO 72 CO 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 175.50 175.40 3h6s s PHE 73 N -2.00 1.79 0.11 0.54 0.08 -1.26 -5.15 117.98 112.08 3h6s s PHE 73 Ca 0.13 -1.26 0.02 0.00 0.12 0.00 0.00 56.93 55.93 3h6s s PHE 73 Cb 0.06 -1.14 -0.04 0.00 -0.57 0.00 0.00 43.02 41.33 3h6s s PHE 73 CO 0.10 -0.30 0.20 -1.21 -0.10 0.00 0.00 175.22 173.92 3h6s s GLU 74 N -3.73 3.27 -0.02 0.44 2.02 -1.26 -4.94 118.70 114.47 3h6s s GLU 74 Ca 0.26 -0.60 -0.02 0.00 0.02 0.00 0.00 54.97 54.63 3h6s s GLU 74 Cb 0.03 -2.90 0.01 0.00 0.10 0.00 0.00 34.13 31.37 3h6s s GLU 74 CO 0.15 0.55 0.06 0.71 0.02 0.00 0.00 175.26 176.75 3h6s s TYR 75 N -1.61 -0.06 0.12 1.61 1.51 -1.26 -4.43 117.35 113.23 3h6s s TYR 75 Ca 0.33 0.15 -0.07 0.00 -1.01 0.00 0.00 57.07 56.48 3h6s s TYR 75 Cb -0.12 0.02 0.03 0.00 -0.11 0.00 0.00 41.96 41.78 3h6s s TYR 75 CO 0.26 -0.04 0.34 0.41 -1.11 0.00 0.00 175.55 175.42 3h6s n GLY 76 N 3.01 1.37 3.73 0.71 0.00 -0.22 -0.67 105.19 113.10 3h6s n GLY 76 Ca -0.12 -1.06 -0.42 0.00 0.00 0.00 0.00 46.02 44.41 3h6s n GLY 76 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3h6s n PHE 77 N -0.23 2.66 -3.91 1.61 3.01 -0.30 -2.07 117.46 118.23 3h6s n PHE 77 Ca -0.02 0.31 -0.09 0.00 1.01 0.00 0.00 57.45 58.66 3h6s n PHE 77 Cb 0.22 -2.55 -0.08 0.00 -0.01 0.00 0.00 39.48 37.06 3h6s n PHE 77 CO 0.00 0.00 0.00 0.45 1.01 0.00 0.00 176.76 178.22 3h6s s SER 78 N 0.40 0.15 0.08 4.37 0.15 -1.26 -1.74 113.70 115.84 3h6s s SER 78 Ca 0.64 -0.75 0.01 0.00 0.70 0.00 0.00 55.95 56.55 3h6s s SER 78 Cb -0.54 0.34 -0.04 0.00 -1.71 0.00 0.00 66.02 64.08 3h6s s SER 78 CO 0.50 -0.75 -0.05 -0.72 1.20 0.00 0.00 173.24 173.41 3h6s s TYR 79 N -3.90 0.74 0.00 3.44 1.13 -1.26 -4.63 117.35 112.88 3h6s s TYR 79 Ca 0.08 -0.95 0.00 0.00 -1.41 0.00 0.00 57.07 54.79 3h6s s TYR 79 Cb 0.05 -0.46 0.00 0.00 -1.10 0.00 0.00 41.96 40.45 3h6s s TYR 79 CO -0.08 -0.23 0.00 -3.47 -2.51 0.00 0.00 175.55 169.26 3h6s n ASP 80 N 0.08 0.00 -4.80 -0.18 2.03 -1.26 -5.03 116.55 107.39 3h6s n ASP 80 Ca -0.13 0.00 -0.25 0.00 0.52 0.00 0.00 54.79 54.93 3h6s n ASP 80 Cb 0.61 0.00 -0.05 0.00 -0.72 0.00 0.00 41.12 40.96 3h6s n ASP 80 CO 0.00 0.00 0.00 -1.10 -1.92 0.00 0.00 177.20 174.18 3h6s s GLN 81 N -0.19 2.29 0.00 -0.67 -1.52 -1.26 -5.29 119.66 113.02 3h6s s GLN 81 Ca 0.00 -1.86 0.00 0.00 -1.95 0.00 0.00 55.36 51.55 3h6s s GLN 81 Cb 0.00 -2.06 0.00 0.00 -0.22 0.00 0.00 33.01 30.73 3h6s s GLN 81 CO 0.00 -0.26 0.00 -0.85 -0.25 0.00 0.00 175.29 173.93 3h6s n GLU 83 N -1.42 0.00 -1.68 2.91 0.28 -1.26 -4.98 120.64 114.49 3h6s n GLU 83 Ca -0.01 0.00 -0.62 0.00 -0.16 0.00 0.00 57.16 56.37 3h6s n GLU 83 Cb 0.64 0.00 -0.08 0.00 1.43 0.00 0.00 31.44 33.43 3h6s n GLU 83 CO 0.00 0.00 0.00 0.94 -0.16 0.00 0.00 177.13 177.91 3h6s n GLN 84 N -1.75 0.42 -0.98 3.44 -0.06 -1.26 -0.65 117.38 116.54 3h6s n GLN 84 Ca 0.00 0.15 0.00 0.00 -2.00 0.00 0.00 57.00 55.15 3h6s n GLN 84 Cb 0.00 -1.72 0.00 0.00 -4.06 0.00 0.00 30.24 24.46 3h6s n GLN 84 CO 0.00 0.00 0.00 0.09 -0.20 0.00 0.00 177.06 176.95 3h6s n ASN 85 N 3.76 -4.79 -4.76 1.69 3.02 0.14 -4.99 115.26 109.33 3h6s n ASN 85 Ca 0.27 0.00 -0.41 0.00 -0.03 0.00 0.00 54.58 54.40 3h6s n ASN 85 Cb 0.04 -2.48 -0.01 0.00 -0.61 0.00 0.00 39.78 36.72 3h6s n ASN 85 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3h6s s ALA 86 N -1.36 3.69 0.57 5.41 0.00 0.18 -4.69 121.76 125.56 3h6s s ALA 86 Ca 0.00 1.60 -0.19 0.00 0.00 0.00 0.00 51.96 53.37 3h6s s ALA 86 Cb 0.00 -3.64 -0.05 0.00 0.00 0.00 0.00 23.12 19.43 3h6s s ALA 86 CO 0.00 -1.04 1.15 -1.25 0.00 0.00 0.00 175.76 174.62 3h6s s PRO 87 N -1.13 3.21 0.91 0.00 0.04 -1.26 -1.09 135.00 135.68 3h6s s PRO 87 Ca 0.60 1.65 -0.12 0.00 0.04 0.00 0.00 61.00 63.16 3h6s s PRO 87 Cb -0.48 -1.98 0.19 0.00 0.04 0.00 0.00 34.50 32.27 3h6s s PRO 87 CO 0.54 -0.98 1.25 0.08 0.04 0.00 0.00 177.00 177.94 3h6s s VAL 88 N -1.78 2.02 -0.48 -0.36 1.01 -0.49 -4.83 120.40 115.50 3h6s s VAL 88 Ca 0.73 -0.15 0.08 0.00 0.00 0.00 0.00 61.98 62.64 3h6s s VAL 88 Cb -0.25 -2.87 0.29 0.00 0.00 0.00 0.00 36.38 33.55 3h6s s VAL 88 CO 0.30 0.00 0.71 0.00 0.00 0.00 0.00 175.10 176.11 3h6s n ALA 90 N -3.57 3.17 -1.80 5.51 0.00 -0.37 -0.71 120.51 122.74 3h6s n ALA 90 Ca 0.16 -3.99 0.00 0.00 0.00 0.00 0.00 53.44 49.60 3h6s n ALA 90 Cb 0.60 -0.85 0.00 0.00 0.00 0.00 0.00 19.45 19.20 3h6s n ALA 90 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3h6s n GLY 91 N 0.68 1.71 3.67 0.00 0.00 -0.88 -0.28 105.19 110.09 3h6s n GLY 91 Ca 0.26 -1.80 -0.43 0.00 0.00 0.00 0.00 46.02 44.06 3h6s n GLY 91 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3h6s s ASP 92 N -1.00 6.99 -0.10 1.61 -1.08 -1.26 -1.06 116.67 120.77 3h6s s ASP 92 Ca 0.00 1.69 -0.38 0.00 -0.52 0.00 0.00 52.55 53.34 3h6s s ASP 92 Cb 0.00 -2.54 -0.16 0.00 -1.46 0.00 0.00 42.92 38.76 3h6s s ASP 92 CO 0.00 -0.70 1.57 -2.65 0.52 0.00 0.00 175.17 173.91 3h6s n PRO 93 N 6.18 1.23 -4.16 4.34 -0.02 -1.26 -4.62 135.00 136.69 3h6s n PRO 93 Ca 0.13 0.45 -0.23 0.00 -2.02 0.00 0.00 63.50 61.83 3h6s n PRO 93 Cb 0.45 -2.12 -0.05 0.00 -0.02 0.00 0.00 33.50 31.75 3h6s n PRO 93 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 3h6s s LYS 94 N 2.15 2.73 0.24 -0.52 -0.14 -0.71 -5.02 119.74 118.47 3h6s s LYS 94 Ca 0.91 -1.12 -0.28 0.00 -1.36 0.00 0.00 55.97 54.13 3h6s s LYS 94 Cb -0.99 -2.46 -0.09 0.00 -1.68 0.00 0.00 37.83 32.61 3h6s s LYS 94 CO 0.56 0.41 0.90 -1.21 -0.76 0.00 0.00 175.35 175.24 3h6s s GLU 95 N -3.62 4.72 0.10 1.68 2.02 -1.26 -4.40 118.70 117.94 3h6s s GLU 95 Ca 0.32 1.36 0.05 0.00 0.02 0.00 0.00 54.97 56.71 3h6s s GLU 95 Cb -0.08 -3.16 -0.03 0.00 0.10 0.00 0.00 34.13 30.95 3h6s s GLU 95 CO 0.23 0.48 -0.12 0.71 0.02 0.00 0.00 175.26 176.58 3h6s s TYR 96 N -1.28 1.20 -0.23 1.61 1.51 0.21 -4.47 117.35 115.91 3h6s s TYR 96 Ca 0.42 -0.58 -0.16 0.00 -1.01 0.00 0.00 57.07 55.74 3h6s s TYR 96 Cb -0.24 -0.65 -0.04 0.00 -0.11 0.00 0.00 41.96 40.93 3h6s s TYR 96 CO 0.29 0.06 0.41 0.42 -1.11 0.00 0.00 175.55 175.62 3h6s s ILE 97 N -2.11 5.17 -0.47 2.71 1.01 0.08 -0.80 121.20 126.80 3h6s s ILE 97 Ca 0.05 0.70 -0.17 0.00 0.00 0.00 0.00 60.65 61.23 3h6s s ILE 97 Cb -0.05 -3.74 0.06 0.00 0.01 0.00 0.00 42.46 38.74 3h6s s ILE 97 CO 0.02 0.20 0.46 -0.76 0.00 0.00 0.00 174.94 174.86 3h6s s LEU 98 N 1.66 5.26 -0.35 2.97 1.02 -1.26 -1.08 118.68 126.90 3h6s s LEU 98 Ca 0.18 -1.06 -0.10 0.00 0.02 0.00 0.00 54.13 53.17 3h6s s LEU 98 Cb -0.15 -2.29 0.02 0.00 0.02 0.00 0.00 46.19 43.78 3h6s s LEU 98 CO 0.09 -0.69 0.18 -1.58 0.02 0.00 0.00 176.35 174.36 3h6s s GLN 99 N 2.02 2.95 0.20 1.70 0.74 -0.75 -4.27 119.66 122.26 3h6s s GLN 99 Ca 0.09 -0.98 -0.32 0.00 0.05 0.00 0.00 55.36 54.19 3h6s s GLN 99 Cb -0.21 -3.66 -0.12 0.00 1.10 0.00 0.00 33.01 30.12 3h6s s GLN 99 CO 0.10 -0.61 1.69 -0.11 -0.55 0.00 0.00 175.29 175.80 3h6s n LEU 100 N 4.98 3.84 -4.67 3.68 7.94 -1.26 -0.45 117.00 131.06 3h6s n LEU 100 Ca -0.12 1.07 -0.42 0.00 -1.11 0.00 0.00 56.01 55.43 3h6s n LEU 100 Cb 0.47 -1.55 -0.04 0.00 0.53 0.00 0.00 43.42 42.83 3h6s n LEU 100 CO 0.35 0.09 0.65 0.68 -1.11 0.00 0.00 177.39 178.06 3h6s s VAL 101 N 1.06 4.85 0.57 1.96 -7.23 0.90 -4.73 120.40 117.78 3h6s s VAL 101 Ca 0.75 1.69 -0.19 0.00 -1.81 0.00 0.00 61.98 62.43 3h6s s VAL 101 Cb -0.54 -4.16 -0.07 0.00 0.56 0.00 0.00 36.38 32.17 3h6s s VAL 101 CO 0.34 0.00 0.79 -0.81 -0.31 0.00 0.00 175.10 175.11 3h6s n PRO 102 N 5.35 0.78 -1.15 4.82 -0.04 -1.26 -2.63 135.00 140.87 3h6s n PRO 102 Ca 0.05 0.30 -0.05 0.00 -0.04 0.00 0.00 63.50 63.77 3h6s n PRO 102 Cb 0.48 -1.96 -0.02 0.00 -0.04 0.00 0.00 33.50 31.97 3h6s n PRO 102 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 3h6s n SER 103 N -0.10 -3.67 -4.10 3.54 7.64 -1.26 -5.00 113.62 110.67 3h6s n SER 103 Ca 0.12 0.12 -0.12 0.00 1.01 0.00 0.00 58.87 60.01 3h6s n SER 103 Cb 0.46 -1.61 -0.11 0.00 -1.01 0.00 0.00 64.21 61.94 3h6s n SER 103 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 3h6s s THR 104 N -2.16 0.58 -0.10 0.44 2.01 -1.08 -5.06 115.64 110.27 3h6s s THR 104 Ca 0.00 -1.38 0.11 0.00 0.31 0.00 0.00 61.69 60.73 3h6s s THR 104 Cb 0.00 -0.98 -0.16 0.00 0.01 0.00 0.00 72.50 71.36 3h6s s THR 104 CO 0.00 -0.56 0.28 0.35 -0.69 0.00 0.00 174.62 174.00 3h6s n THR 105 N 0.93 0.00 -1.66 -0.82 -2.24 -1.26 -4.77 114.28 104.46 3h6s n THR 105 Ca -0.19 -0.25 0.02 0.00 -2.27 0.00 0.00 64.05 61.36 3h6s n THR 105 Cb 0.57 0.38 0.03 0.00 -2.10 0.00 0.00 70.33 69.21 3h6s n THR 105 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 3h6s n ASP 106 N -1.77 0.53 -4.45 3.42 3.85 -1.26 -5.02 116.55 111.84 3h6s n ASP 106 Ca -0.01 -2.12 -0.35 0.00 -0.71 0.00 0.00 54.79 51.60 3h6s n ASP 106 Cb 0.27 -0.22 -0.12 0.00 -1.35 0.00 0.00 41.12 39.69 3h6s n ASP 106 CO 0.00 0.00 0.00 -0.69 -1.01 0.00 0.00 177.20 175.50 3h6s s VAL 107 N -0.61 3.94 0.11 2.12 1.01 -1.26 -1.11 120.40 124.60 3h6s s VAL 107 Ca 0.06 -0.32 0.10 0.00 0.00 0.00 0.00 61.98 61.82 3h6s s VAL 107 Cb 0.06 -2.77 -0.04 0.00 0.00 0.00 0.00 36.38 33.63 3h6s s VAL 107 CO 0.01 0.44 -0.24 -0.31 0.00 0.00 0.00 175.10 174.99 3h6s s TYR 108 N 0.91 2.07 -0.07 5.22 2.02 0.19 -0.07 117.35 127.63 3h6s s TYR 108 Ca 0.01 -0.40 -0.20 0.00 -0.37 0.00 0.00 57.07 56.12 3h6s s TYR 108 Cb -0.14 -1.13 -0.05 0.00 -0.40 0.00 0.00 41.96 40.24 3h6s s TYR 108 CO 0.02 0.27 0.55 0.42 -1.57 0.00 0.00 175.55 175.23 3h6s s ILE 109 N -1.09 5.07 -0.59 2.71 1.01 0.40 0.10 121.20 128.80 3h6s s ILE 109 Ca 0.10 1.12 -0.15 0.00 0.00 0.00 0.00 60.65 61.72 3h6s s ILE 109 Cb -0.10 -3.88 0.15 0.00 0.01 0.00 0.00 42.46 38.64 3h6s s ILE 109 CO 0.05 0.36 0.54 -0.63 0.00 0.00 0.00 174.94 175.26 3h6s s ILE 110 N 0.28 5.17 -0.03 2.92 1.01 -1.26 -1.80 121.20 127.48 3h6s s ILE 110 Ca 0.29 -1.74 -0.02 0.00 0.00 0.00 0.00 60.65 59.18 3h6s s ILE 110 Cb -0.17 -4.30 -0.04 0.00 0.01 0.00 0.00 42.46 37.97 3h6s s ILE 110 CO 0.14 -0.89 0.10 0.00 0.00 0.00 0.00 174.94 174.29 3h6s s ARG 111 N 1.27 3.18 0.28 2.79 1.70 -0.24 -0.65 118.95 127.28 3h6s s ARG 111 Ca 0.06 -0.39 -0.29 0.00 -0.47 0.00 0.00 55.73 54.64 3h6s s ARG 111 Cb -0.26 -2.95 -0.09 0.00 -0.57 0.00 0.00 34.95 31.09 3h6s s ARG 111 CO 0.00 0.68 0.99 0.00 -1.08 0.00 0.00 175.30 175.89 3h6s s ALA 112 N -1.16 3.32 -1.24 7.88 0.00 0.21 -0.74 121.76 130.03 3h6s s ALA 112 Ca 0.21 0.68 -0.19 0.00 0.00 0.00 0.00 51.96 52.66 3h6s s ALA 112 Cb -0.12 -3.24 -0.00 0.00 0.00 0.00 0.00 23.12 19.76 3h6s s ALA 112 CO 0.12 0.08 1.90 -0.35 0.00 0.00 0.00 175.76 177.51 3h6s n PRO 113 N 1.14 2.56 -1.24 0.00 -0.04 -1.26 -4.55 135.00 131.61 3h6s n PRO 113 Ca -0.01 -2.79 0.04 0.00 -0.04 0.00 0.00 63.50 60.70 3h6s n PRO 113 Cb 0.47 -3.45 0.05 0.00 -0.04 0.00 0.00 33.50 30.53 3h6s n PRO 113 CO 0.00 0.00 0.00 1.51 -0.04 0.00 0.00 175.50 176.97 3h6s n ILE 114 N 6.45 0.33 -0.17 0.52 0.13 -1.26 -4.85 119.36 120.51 3h6s n ILE 114 Ca 0.49 -1.22 0.02 0.00 -1.10 0.00 0.00 62.75 60.94 3h6s n ILE 114 Cb 0.44 0.75 0.29 0.00 -0.84 0.00 0.00 39.64 40.29 3h6s n ILE 114 CO 0.00 0.00 0.00 1.56 2.80 0.00 0.00 176.55 180.91 3h6s h GLN 115 N 0.87 0.87 0.00 9.51 4.20 -1.81 -2.19 115.11 126.57 3h6s h GLN 115 Ca -0.17 -0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.49 3h6s h GLN 115 Cb 1.71 -0.20 0.00 0.00 0.30 0.00 0.00 27.48 29.29 3h6s h GLN 115 CO 0.07 0.58 0.18 0.00 -0.67 0.00 0.00 178.83 178.99 3h6s h ARG 116 N 0.90 0.00 0.00 1.46 3.08 -1.89 0.11 114.38 118.05 3h6s h ARG 116 Ca 0.26 0.00 -0.10 0.00 0.07 0.00 0.00 59.98 60.21 3h6s h ARG 116 Cb -0.07 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 29.97 3h6s h ARG 116 CO -0.06 0.00 -0.45 0.28 -1.07 0.00 0.00 179.97 178.67 3h6s h VAL 117 N 0.00 0.96 0.00 2.04 2.07 -1.79 -3.47 116.25 116.05 3h6s h VAL 117 Ca 0.00 -1.82 0.00 0.00 0.82 0.00 0.00 66.70 65.70 3h6s h VAL 117 Cb 0.35 2.11 0.00 0.00 -1.52 0.00 0.00 31.29 32.23 3h6s h VAL 117 CO 0.00 0.44 0.00 0.61 0.02 0.00 0.00 177.57 178.64 3h6s n GLY 118 N 0.52 0.88 3.11 2.17 0.00 0.39 -5.08 105.19 107.18 3h6s n GLY 118 Ca 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.95 3h6s n GLY 118 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3h6s s VAL 119 N -2.00 0.19 -0.16 1.61 -7.23 -1.26 -4.58 120.40 106.97 3h6s s VAL 119 Ca 0.00 -1.80 -0.06 0.00 -1.81 0.00 0.00 61.98 58.31 3h6s s VAL 119 Cb 0.00 -1.63 -0.04 0.00 0.56 0.00 0.00 36.38 35.27 3h6s s VAL 119 CO 0.00 -0.85 0.05 -0.62 -0.31 0.00 0.00 175.10 173.37 3h6s s ASP 120 N -2.95 5.60 -0.13 4.85 3.68 -0.65 -4.27 116.67 122.80 3h6s s ASP 120 Ca 0.11 0.13 0.01 0.00 2.13 0.00 0.00 52.55 54.93 3h6s s ASP 120 Cb 0.08 -1.88 0.02 0.00 -1.45 0.00 0.00 42.92 39.69 3h6s s ASP 120 CO -0.07 0.24 -0.15 -0.69 0.13 0.00 0.00 175.17 174.62 3h6s s VAL 121 N -0.02 1.60 0.22 1.11 1.01 -1.26 -1.04 120.40 122.01 3h6s s VAL 121 Ca 0.06 -0.67 0.10 0.00 0.00 0.00 0.00 61.98 61.46 3h6s s VAL 121 Cb -0.12 -1.47 -0.05 0.00 0.00 0.00 0.00 36.38 34.74 3h6s s VAL 121 CO 0.01 0.46 -0.19 -1.61 0.00 0.00 0.00 175.10 173.78 3h6s s GLU 122 N 1.21 1.45 -0.36 2.72 2.02 -0.06 -0.62 118.70 125.07 3h6s s GLU 122 Ca -0.01 -1.59 -0.25 0.00 0.02 0.00 0.00 54.97 53.14 3h6s s GLU 122 Cb -0.14 -1.49 0.01 0.00 0.10 0.00 0.00 34.13 32.62 3h6s s GLU 122 CO -0.06 0.28 0.90 0.08 0.02 0.00 0.00 175.26 176.48 3h6s s VAL 123 N -2.39 4.62 0.00 2.63 1.01 0.18 -0.58 120.40 125.87 3h6s s VAL 123 Ca 0.23 1.18 0.00 0.00 0.00 0.00 0.00 61.98 63.39 3h6s s VAL 123 Cb -0.04 -4.30 0.00 0.00 0.00 0.00 0.00 36.38 32.04 3h6s s VAL 123 CO 0.10 -0.49 0.00 0.61 0.00 0.00 0.00 175.10 175.32 3h6s n GLY 124 N 4.35 7.08 3.08 4.51 0.00 0.11 -4.62 105.19 119.69 3h6s n GLY 124 Ca 0.06 -1.90 -0.13 0.00 0.00 0.00 0.00 46.02 44.05 3h6s n GLY 124 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3h6s s VAL 125 N 0.91 0.60 -0.16 1.61 1.01 -1.26 -0.54 120.40 122.57 3h6s s VAL 125 Ca 0.00 -1.13 -0.05 0.00 0.00 0.00 0.00 61.98 60.80 3h6s s VAL 125 Cb 0.00 -0.69 0.06 0.00 0.00 0.00 0.00 36.38 35.74 3h6s s VAL 125 CO 0.00 -0.38 0.09 -1.58 0.00 0.00 0.00 175.10 173.22 3h6s s GLN 126 N -1.68 0.04 7.91 2.72 0.74 0.14 -4.84 119.66 124.69 3h6s s GLN 126 Ca -0.08 -0.02 0.00 0.00 0.05 0.00 0.00 55.36 55.30 3h6s s GLN 126 Cb -0.09 -1.67 0.00 0.00 1.10 0.00 0.00 33.01 32.34 3h6s s GLN 126 CO 0.00 -0.63 0.00 0.41 -0.55 0.00 0.00 175.29 174.52 3h6s n GLY 127 N 5.28 3.03 1.08 2.59 0.00 -1.26 -1.81 105.19 114.10 3h6s n GLY 127 Ca -0.07 -0.23 -0.03 0.00 0.00 0.00 0.00 46.02 45.70 3h6s n GLY 127 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3h6s n ASN 128 N 8.77 2.41 -4.24 1.61 4.13 -1.26 -4.90 115.26 121.77 3h6s n ASN 128 Ca 0.00 -3.83 -0.29 0.00 1.68 0.00 0.00 54.58 52.14 3h6s n ASN 128 Cb 0.00 -0.61 -0.16 0.00 -1.54 0.00 0.00 39.78 37.47 3h6s n ASN 128 CO 0.00 0.00 0.00 0.20 0.28 0.00 0.00 177.26 177.74 3h6s s ASN 129 N -2.75 2.67 0.05 6.41 -0.87 -0.75 -0.67 114.94 119.04 3h6s s ASN 129 Ca 0.44 -0.42 -0.30 0.00 -1.57 0.00 0.00 52.86 51.00 3h6s s ASN 129 Cb 0.40 -0.45 -0.05 0.00 -0.02 0.00 0.00 41.25 41.12 3h6s s ASN 129 CO -0.02 0.25 1.20 -0.76 -2.57 0.00 0.00 177.10 175.21 3h6s s LEU 130 N -0.37 4.36 0.16 0.60 1.02 -0.87 0.29 118.68 123.87 3h6s s LEU 130 Ca 0.04 1.99 -0.01 0.00 0.02 0.00 0.00 54.13 56.18 3h6s s LEU 130 Cb -0.10 -3.58 -0.04 0.00 0.02 0.00 0.00 46.19 42.49 3h6s s LEU 130 CO 0.01 -0.49 0.08 0.68 0.02 0.00 0.00 176.35 176.65 3h6s s VAL 131 N 1.22 0.11 -0.17 -1.59 -7.23 0.30 -1.39 120.40 111.64 3h6s s VAL 131 Ca 0.59 -1.94 -0.23 0.00 -1.81 0.00 0.00 61.98 58.58 3h6s s VAL 131 Cb -0.29 -2.20 -0.02 0.00 0.56 0.00 0.00 36.38 34.43 3h6s s VAL 131 CO 0.28 -0.31 0.72 -0.31 -0.31 0.00 0.00 175.10 175.17 3h6s s TYR 132 N -4.06 3.42 -0.10 2.82 1.51 -0.25 0.10 117.35 120.80 3h6s s TYR 132 Ca 0.29 1.10 0.02 0.00 -1.01 0.00 0.00 57.07 57.47 3h6s s TYR 132 Cb 0.07 -2.88 -0.01 0.00 -0.11 0.00 0.00 41.96 39.03 3h6s s TYR 132 CO 0.05 -0.16 -0.17 0.15 -1.11 0.00 0.00 175.55 174.31 3h6s s LYS 133 N 1.83 3.06 -0.02 -0.62 -0.14 0.26 -0.68 119.74 123.43 3h6s s LYS 133 Ca 0.34 -0.75 -0.10 0.00 -1.36 0.00 0.00 55.97 54.09 3h6s s LYS 133 Cb -0.16 -2.46 -0.05 0.00 -1.68 0.00 0.00 37.83 33.48 3h6s s LYS 133 CO 0.12 0.30 0.30 -0.06 -0.76 0.00 0.00 175.35 175.25 3h6s s PHE 134 N 0.09 3.64 0.00 3.18 0.40 -1.26 -0.88 117.98 123.15 3h6s s PHE 134 Ca -0.08 0.73 -0.08 0.00 -0.60 0.00 0.00 56.93 56.90 3h6s s PHE 134 Cb -0.15 -2.10 0.00 0.00 0.51 0.00 0.00 43.02 41.28 3h6s s PHE 134 CO 0.05 0.65 0.15 -0.06 0.70 0.00 0.00 175.22 176.71 3h6s s PHE 135 N -1.17 0.02 0.04 0.36 0.08 -0.21 -5.01 117.98 112.10 3h6s s PHE 135 Ca 0.24 -0.10 -0.30 0.00 0.12 0.00 0.00 56.93 56.89 3h6s s PHE 135 Cb -0.14 -0.03 -0.08 0.00 -0.57 0.00 0.00 43.02 42.20 3h6s s PHE 135 CO 0.12 -0.30 1.64 -2.14 -0.10 0.00 0.00 175.22 174.44 3h6s s PRO 136 N -1.38 4.20 0.03 0.24 0.02 -1.26 -1.63 135.00 135.22 3h6s s PRO 136 Ca -0.15 2.29 -0.30 0.00 0.02 0.00 0.00 61.00 62.86 3h6s s PRO 136 Cb -0.07 -3.66 -0.04 0.00 0.02 0.00 0.00 34.50 30.74 3h6s s PRO 136 CO 0.02 -0.74 1.12 0.08 -0.33 0.00 0.00 177.00 177.15 3h6s s VAL 137 N 2.86 4.34 0.00 3.83 1.01 -1.26 -4.85 120.40 126.33 3h6s s VAL 137 Ca 0.73 1.68 0.00 0.00 0.00 0.00 0.00 61.98 64.39 3h6s s VAL 137 Cb -0.38 -4.08 0.00 0.00 0.00 0.00 0.00 36.38 31.92 3h6s s VAL 137 CO 0.32 0.12 0.00 0.47 0.00 0.00 0.00 175.10 176.00 3h6s n ASP 138 N 4.04 0.01 -4.02 3.32 8.00 -1.26 -5.06 116.55 121.58 3h6s n ASP 138 Ca 0.08 0.01 -0.21 0.00 0.71 0.00 0.00 54.79 55.37 3h6s n ASP 138 Cb 0.48 0.00 -0.09 0.00 -0.02 0.00 0.00 41.12 41.49 3h6s n ASP 138 CO 0.00 0.00 0.00 -0.83 -0.39 0.00 0.00 177.20 175.98 3h6s s GLY 139 N -3.52 2.27 0.05 0.44 0.00 -1.26 -5.17 107.32 100.13 3h6s s GLY 139 Ca 0.00 -1.63 0.00 0.00 0.00 0.00 0.00 44.72 43.09 3h6s s GLY 139 CO 0.00 -1.68 0.00 1.44 0.00 0.00 0.00 173.10 172.86 3h6s n SER 140 N -1.09 -0.35 0.00 1.64 7.64 -1.26 -5.15 113.62 115.06 3h6s n SER 140 Ca -0.01 0.09 0.00 0.00 1.01 0.00 0.00 58.87 59.96 3h6s n SER 140 Cb 0.65 0.65 0.00 0.00 -1.01 0.00 0.00 64.21 64.49 3h6s n SER 140 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3h6s n GLY 141 N -0.64 2.40 2.57 0.23 0.00 -1.26 -5.09 105.19 103.39 3h6s n GLY 141 Ca 0.00 -1.27 -0.13 0.00 0.00 0.00 0.00 46.02 44.62 3h6s n GLY 141 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3h6s n GLY 142 N 1.83 0.96 2.50 -0.02 0.00 -1.26 -5.05 105.19 104.15 3h6s n GLY 142 Ca 0.00 -0.40 -0.02 0.00 0.00 0.00 0.00 46.02 45.59 3h6s n GLY 142 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3h6s n ASP 143 N 1.50 -4.62 -4.25 1.61 2.03 -1.26 -5.07 116.55 106.49 3h6s n ASP 143 Ca 0.13 1.45 -0.16 0.00 0.52 0.00 0.00 54.79 56.72 3h6s n ASP 143 Cb 0.60 -4.27 -0.11 0.00 -0.72 0.00 0.00 41.12 36.63 3h6s n ASP 143 CO 0.00 0.00 0.00 -0.13 -1.92 0.00 0.00 177.20 175.15 3h6s s ARG 144 N -0.46 1.06 0.24 -0.67 1.81 -1.26 -4.95 118.95 114.72 3h6s s ARG 144 Ca -0.11 -1.36 -0.30 0.00 -1.72 0.00 0.00 55.73 52.24 3h6s s ARG 144 Cb 0.01 -0.79 -0.09 0.00 -0.45 0.00 0.00 34.95 33.62 3h6s s ARG 144 CO 0.30 0.13 1.04 -1.25 -0.68 0.00 0.00 175.30 174.84 3h6s s PRO 145 N -3.22 4.71 0.30 3.54 0.04 -1.26 -0.15 135.00 138.97 3h6s s PRO 145 Ca 0.13 1.67 0.02 0.00 0.04 0.00 0.00 61.00 62.86 3h6s s PRO 145 Cb -0.01 -3.24 -0.02 0.00 0.04 0.00 0.00 34.50 31.26 3h6s s PRO 145 CO 0.02 0.30 0.31 0.00 0.04 0.00 0.00 177.00 177.67 3h6s s ALA 146 N -0.98 1.30 -0.03 8.56 0.00 -0.16 -4.62 121.76 125.83 3h6s s ALA 146 Ca 0.44 -1.78 0.01 0.00 0.00 0.00 0.00 51.96 50.63 3h6s s ALA 146 Cb -0.29 1.35 0.02 0.00 0.00 0.00 0.00 23.12 24.20 3h6s s ALA 146 CO 0.37 -0.69 -0.04 -1.58 0.00 0.00 0.00 175.76 173.82 3h6s s TRP 147 N -3.53 0.61 -0.30 0.00 0.52 0.11 -0.57 118.94 115.78 3h6s s TRP 147 Ca 0.37 -0.14 -0.20 0.00 0.02 0.00 0.00 56.10 56.15 3h6s s TRP 147 Cb 0.02 -0.55 -0.01 0.00 -1.15 0.00 0.00 33.47 31.78 3h6s s TRP 147 CO 0.21 -0.15 0.62 0.50 0.02 0.00 0.00 176.95 178.15 3h6s s ARG 148 N 0.79 3.91 -0.39 4.98 3.52 0.30 -0.64 118.95 131.40 3h6s s ARG 148 Ca -0.10 0.29 -0.17 0.00 -0.13 0.00 0.00 55.73 55.62 3h6s s ARG 148 Cb -0.13 -3.72 0.01 0.00 -1.56 0.00 0.00 34.95 29.55 3h6s s ARG 148 CO -0.00 -0.56 0.46 -0.06 -0.81 0.00 0.00 175.30 174.33 3h6s s PHE 149 N 2.59 3.17 -0.16 5.12 0.40 -0.27 -0.79 117.98 128.03 3h6s s PHE 149 Ca 0.25 -0.17 -0.02 0.00 -0.60 0.00 0.00 56.93 56.39 3h6s s PHE 149 Cb -0.15 -2.90 -0.01 0.00 0.51 0.00 0.00 43.02 40.46 3h6s s PHE 149 CO 0.12 -0.64 -0.09 0.95 0.70 0.00 0.00 175.22 176.26 3h6s s THR 150 N 2.23 3.26 0.35 0.64 -4.23 -0.50 -4.90 115.64 112.49 3h6s s THR 150 Ca 0.14 -0.57 -0.29 0.00 -1.18 0.00 0.00 61.69 59.80 3h6s s THR 150 Cb -0.16 -2.41 -0.11 0.00 1.34 0.00 0.00 72.50 71.15 3h6s s THR 150 CO 0.14 0.49 1.51 -0.60 -0.54 0.00 0.00 174.62 175.62 3h6s s ARG 151 N 0.69 4.12 0.00 3.99 6.06 -1.26 -1.32 118.95 131.23 3h6s s ARG 151 Ca -0.05 2.56 0.29 0.00 -2.50 0.00 0.00 55.73 56.03 3h6s s ARG 151 Cb -0.15 -2.99 1.72 0.00 0.06 0.00 0.00 34.95 33.59 3h6s s ARG 151 CO 0.02 -0.55 2.06 0.39 -2.50 0.00 0.00 175.30 174.72