FMO DATABASE

FMODB ID: R9N18

Calculation Name: 3FS3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FS3

Chain ID: A

ChEMBL ID:

UniProt ID: Q8I608

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2296639.384748
FMO2-HF: Nuclear repulsion	2213796.131115
FMO2-HF: Total energy	-82843.253633
FMO2-MP2: Total energy	-83089.972825

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:33:THR)

Summations of interaction energy for fragment #1(A:33:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.22	-3.736	0.996	-2.02	-3.458	0.006

Interaction energy analysis for fragmet #1(A:33:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.024

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	35	LEU	0	-0.019	0.001	2.170	-2.282	0.965	0.957	-1.565	-2.640	0.003
4	A	36	THR	0	0.049	0.024	4.719	-0.130	-0.074	-0.001	-0.011	-0.043	0.000
5	A	37	GLU	-1	-0.830	-0.955	6.917	3.146	3.146	0.000	0.000	0.000	0.000
6	A	38	GLU	-1	-0.850	-0.913	8.793	1.381	1.381	0.000	0.000	0.000	0.000
7	A	39	GLN	0	-0.012	-0.017	6.642	0.166	0.166	0.000	0.000	0.000	0.000
8	A	40	LYS	1	0.812	0.917	3.668	-4.644	-3.711	0.035	-0.403	-0.564	0.003
9	A	41	GLU	-1	-0.831	-0.911	5.941	1.553	1.553	0.000	0.000	0.000	0.000
10	A	42	THR	0	-0.054	-0.022	9.182	-0.401	-0.401	0.000	0.000	0.000	0.000
11	A	43	LEU	0	0.004	0.004	3.654	-0.633	-0.385	0.005	-0.041	-0.211	0.000
12	A	44	LYS	1	0.874	0.921	6.137	-3.526	-3.526	0.000	0.000	0.000	0.000
13	A	45	LYS	1	0.954	0.984	9.124	-1.288	-1.288	0.000	0.000	0.000	0.000
14	A	46	LEU	0	0.042	0.026	10.485	-0.187	-0.187	0.000	0.000	0.000	0.000
15	A	47	LYS	1	0.908	0.965	8.593	-0.971	-0.971	0.000	0.000	0.000	0.000
16	A	48	LEU	0	0.011	0.019	11.519	-0.149	-0.149	0.000	0.000	0.000	0.000
17	A	49	TYR	0	0.050	0.002	14.428	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	50	GLN	0	-0.025	-0.001	13.810	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	51	LYS	1	0.814	0.897	15.467	-0.389	-0.389	0.000	0.000	0.000	0.000
20	A	52	GLU	-1	-0.888	-0.953	16.991	0.336	0.336	0.000	0.000	0.000	0.000
21	A	53	TYR	0	-0.091	-0.060	18.851	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	54	TYR	0	0.032	0.004	15.228	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	55	ASP	-1	-0.873	-0.901	20.738	0.246	0.246	0.000	0.000	0.000	0.000
24	A	56	TYR	0	-0.052	-0.033	23.246	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	57	GLU	-1	-0.837	-0.904	21.998	0.134	0.134	0.000	0.000	0.000	0.000
26	A	58	SER	0	-0.011	-0.018	23.733	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	59	LYS	1	0.892	0.942	25.904	-0.208	-0.208	0.000	0.000	0.000	0.000
28	A	60	PHE	0	0.029	0.026	28.338	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	61	GLU	-1	-0.923	-0.968	27.495	0.061	0.061	0.000	0.000	0.000	0.000
30	A	62	TYR	0	-0.020	-0.011	29.951	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	63	GLU	-1	-0.920	-0.973	32.230	0.102	0.102	0.000	0.000	0.000	0.000
32	A	64	LEU	0	-0.047	-0.011	32.156	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	65	PHE	0	-0.024	-0.020	30.495	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	66	LEU	0	-0.005	0.004	35.680	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	67	LEU	0	-0.025	-0.003	37.935	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	68	ARG	1	0.966	0.961	34.870	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	69	GLN	0	0.028	0.032	39.161	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	70	LYS	1	0.967	0.990	41.734	-0.055	-0.055	0.000	0.000	0.000	0.000
39	A	71	TYR	0	-0.009	-0.025	43.124	0.000	0.000	0.000	0.000	0.000	0.000
40	A	72	HIS	0	-0.027	0.020	43.634	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.879	-0.955	45.498	0.028	0.028	0.000	0.000	0.000	0.000
42	A	74	LEU	0	-0.107	-0.049	47.459	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	75	TYR	0	-0.014	-0.020	45.235	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	76	GLY	0	0.044	0.039	49.991	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	77	PRO	0	0.052	0.013	51.655	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	78	ILE	0	-0.073	-0.045	52.543	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	79	TYR	0	0.000	0.001	48.140	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	80	ASP	-1	-0.829	-0.905	54.848	0.012	0.012	0.000	0.000	0.000	0.000
49	A	81	LYS	1	0.902	0.960	57.334	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	82	ARG	1	0.871	0.949	53.211	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	83	ARG	1	0.886	0.935	57.799	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	84	GLU	-1	-0.898	-0.936	60.032	0.008	0.008	0.000	0.000	0.000	0.000
53	A	85	ALA	0	-0.018	-0.008	62.871	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	86	LEU	0	-0.034	-0.010	60.021	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	87	VAL	0	-0.033	-0.038	62.130	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	88	GLY	0	0.003	0.022	65.055	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	89	ASN	0	-0.061	-0.054	66.429	0.000	0.000	0.000	0.000	0.000	0.000
58	A	90	GLY	0	0.032	0.011	69.143	0.000	0.000	0.000	0.000	0.000	0.000
59	A	91	GLU	-1	-0.931	-0.948	67.716	0.001	0.001	0.000	0.000	0.000	0.000
60	A	92	ALA	0	-0.017	-0.003	68.932	0.000	0.000	0.000	0.000	0.000	0.000
61	A	93	LYS	1	0.892	0.936	68.606	0.005	0.005	0.000	0.000	0.000	0.000
62	A	94	ILE	0	0.008	-0.006	67.197	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	95	GLY	0	0.057	0.045	63.916	0.001	0.001	0.000	0.000	0.000	0.000
64	A	96	THR	0	-0.061	-0.039	61.554	0.000	0.000	0.000	0.000	0.000	0.000
65	A	97	PRO	0	-0.020	0.005	64.656	0.000	0.000	0.000	0.000	0.000	0.000
66	A	98	ASN	0	-0.069	-0.037	67.223	0.000	0.000	0.000	0.000	0.000	0.000
67	A	99	LEU	0	-0.076	-0.038	63.597	0.001	0.001	0.000	0.000	0.000	0.000
68	A	100	PRO	0	0.040	0.007	65.240	0.000	0.000	0.000	0.000	0.000	0.000
69	A	101	GLU	-1	-0.830	-0.904	63.878	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	102	PHE	0	-0.006	0.011	57.856	0.000	0.000	0.000	0.000	0.000	0.000
71	A	103	TRP	0	0.019	-0.015	54.196	0.000	0.000	0.000	0.000	0.000	0.000
72	A	104	LEU	0	0.023	0.035	57.637	0.000	0.000	0.000	0.000	0.000	0.000
73	A	105	ARG	1	0.907	0.930	58.698	0.002	0.002	0.000	0.000	0.000	0.000
74	A	106	ALA	0	-0.026	-0.004	55.962	0.000	0.000	0.000	0.000	0.000	0.000
75	A	107	LEU	0	-0.030	-0.034	52.800	0.000	0.000	0.000	0.000	0.000	0.000
76	A	108	ARG	1	0.816	0.896	54.487	0.013	0.013	0.000	0.000	0.000	0.000
77	A	109	ASN	0	-0.068	-0.030	56.310	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	110	ASN	0	-0.029	-0.010	49.017	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	111	ASN	0	0.000	-0.013	50.001	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	112	THR	0	0.019	0.014	45.545	0.000	0.000	0.000	0.000	0.000	0.000
81	A	113	VAL	0	-0.015	-0.020	48.638	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	114	SER	0	-0.012	-0.003	50.666	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	115	HIS	0	-0.018	-0.010	48.851	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	116	VAL	0	-0.019	0.004	48.847	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	117	ILE	0	-0.066	-0.021	52.170	0.000	0.000	0.000	0.000	0.000	0.000
86	A	118	GLU	-1	-0.878	-0.946	55.670	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	119	ASP	-1	-0.872	-0.939	58.531	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	120	HIS	0	-0.050	-0.044	58.390	0.002	0.002	0.000	0.000	0.000	0.000
89	A	121	ASP	-1	-0.708	-0.827	57.061	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	122	GLU	-1	-0.844	-0.912	60.125	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	123	GLU	-1	-0.950	-0.978	62.202	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	124	ILE	0	-0.014	-0.016	60.375	0.001	0.001	0.000	0.000	0.000	0.000
93	A	125	LEU	0	0.012	-0.008	56.481	0.001	0.001	0.000	0.000	0.000	0.000
94	A	126	VAL	0	-0.012	0.016	60.529	0.001	0.001	0.000	0.000	0.000	0.000
95	A	127	TYR	0	-0.053	-0.029	63.042	0.001	0.001	0.000	0.000	0.000	0.000
96	A	128	LEU	0	-0.058	-0.013	56.039	0.001	0.001	0.000	0.000	0.000	0.000
97	A	129	ASN	0	0.057	0.000	59.966	0.001	0.001	0.000	0.000	0.000	0.000
98	A	130	ASP	-1	-0.870	-0.963	56.104	0.006	0.006	0.000	0.000	0.000	0.000
99	A	131	ILE	0	-0.012	0.021	51.183	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	132	ARG	1	0.845	0.926	50.556	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	133	CYS	0	0.029	0.011	44.614	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	134	ASP	-1	-0.815	-0.869	46.050	0.012	0.012	0.000	0.000	0.000	0.000
103	A	135	TYR	0	0.031	0.018	38.997	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	136	ILE	0	-0.002	0.007	39.505	0.000	0.000	0.000	0.000	0.000	0.000
105	A	137	LYS	1	0.813	0.891	41.405	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	145	GLY	0	-0.001	-0.001	36.646	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	146	PHE	0	-0.017	-0.020	37.995	0.005	0.005	0.000	0.000	0.000	0.000
108	A	147	ILE	0	-0.003	-0.002	41.480	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	148	LEU	0	-0.008	0.001	44.890	0.003	0.003	0.000	0.000	0.000	0.000
110	A	149	SER	0	-0.016	-0.019	47.568	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	150	PHE	0	0.013	0.003	49.536	0.002	0.002	0.000	0.000	0.000	0.000
112	A	151	TYR	0	0.017	0.000	53.597	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	152	PHE	0	0.031	0.012	56.143	0.000	0.000	0.000	0.000	0.000	0.000
114	A	153	ALA	0	0.004	0.023	60.603	0.000	0.000	0.000	0.000	0.000	0.000
115	A	154	THR	0	0.015	-0.014	64.222	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	155	ASN	0	0.015	0.012	62.478	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	156	PRO	0	-0.030	-0.016	66.515	0.000	0.000	0.000	0.000	0.000	0.000
118	A	157	PHE	0	-0.017	-0.005	62.964	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	158	PHE	0	0.013	0.003	58.976	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	159	SER	0	-0.028	-0.002	62.373	0.001	0.001	0.000	0.000	0.000	0.000
121	A	160	ASN	0	-0.006	0.004	57.353	0.001	0.001	0.000	0.000	0.000	0.000
122	A	161	SER	0	0.041	0.024	59.795	0.000	0.000	0.000	0.000	0.000	0.000
123	A	162	VAL	0	-0.027	-0.032	54.003	0.001	0.001	0.000	0.000	0.000	0.000
124	A	163	LEU	0	-0.003	0.017	53.455	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	164	THR	0	-0.006	-0.015	49.010	0.001	0.001	0.000	0.000	0.000	0.000
126	A	165	LYS	1	0.842	0.911	43.885	0.025	0.025	0.000	0.000	0.000	0.000
127	A	166	THR	0	-0.029	-0.023	41.781	0.004	0.004	0.000	0.000	0.000	0.000
128	A	167	TYR	0	0.000	-0.021	39.189	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	168	HIS	0	0.000	-0.003	36.731	0.007	0.007	0.000	0.000	0.000	0.000
130	A	169	MET	0	-0.008	-0.015	33.686	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	170	LYS	1	0.958	0.993	26.817	0.046	0.046	0.000	0.000	0.000	0.000
132	A	179	VAL	0	-0.015	-0.019	28.127	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	180	LEU	0	0.020	0.001	30.936	0.005	0.005	0.000	0.000	0.000	0.000
134	A	181	LEU	0	-0.081	-0.028	30.535	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	182	HIS	0	-0.058	-0.033	33.981	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	183	THR	0	0.025	0.003	37.626	0.005	0.005	0.000	0.000	0.000	0.000
137	A	184	GLU	-1	-0.879	-0.929	41.234	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	185	ALA	0	0.012	0.025	44.470	0.003	0.003	0.000	0.000	0.000	0.000
139	A	186	THR	0	-0.032	0.006	47.905	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	187	VAL	0	-0.006	-0.002	51.288	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	188	ILE	0	-0.016	-0.010	53.532	0.002	0.002	0.000	0.000	0.000	0.000
142	A	189	ASP	-1	-0.900	-0.943	56.503	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	190	TRP	0	-0.025	-0.032	56.914	0.002	0.002	0.000	0.000	0.000	0.000
144	A	191	TYR	0	-0.010	-0.003	61.790	0.000	0.000	0.000	0.000	0.000	0.000
145	A	192	ASP	-1	-0.821	-0.924	65.351	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	193	ASN	0	-0.120	-0.074	66.792	0.000	0.000	0.000	0.000	0.000	0.000
147	A	194	LYS	1	0.911	0.962	64.538	0.016	0.016	0.000	0.000	0.000	0.000
148	A	195	ASN	0	0.024	0.022	58.294	0.000	0.000	0.000	0.000	0.000	0.000
149	A	196	ILE	0	0.055	0.041	58.811	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	197	LEU	0	0.021	0.033	54.399	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	198	LYS	1	0.835	0.912	55.745	0.029	0.029	0.000	0.000	0.000	0.000
152	A	199	LYS	1	0.985	1.006	60.468	0.025	0.025	0.000	0.000	0.000	0.000
153	A	222	ARG	1	0.831	0.918	56.769	0.023	0.023	0.000	0.000	0.000	0.000
154	A	223	ASP	-1	-0.891	-0.941	53.055	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	224	SER	0	-0.046	-0.060	53.948	0.002	0.002	0.000	0.000	0.000	0.000
156	A	225	PHE	0	0.103	0.048	51.214	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	226	PHE	0	-0.026	-0.038	52.155	0.000	0.000	0.000	0.000	0.000	0.000
158	A	227	HIS	0	-0.050	-0.019	50.137	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	228	PHE	0	0.017	0.027	45.702	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	229	PHE	0	-0.049	-0.016	47.709	0.000	0.000	0.000	0.000	0.000	0.000
161	A	230	THR	0	-0.026	-0.031	46.508	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	231	SER	0	-0.028	-0.016	44.390	0.001	0.001	0.000	0.000	0.000	0.000
163	A	232	HIS	0	0.027	0.019	40.657	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	233	LYS	1	0.931	0.950	37.548	0.057	0.057	0.000	0.000	0.000	0.000
165	A	234	VAL	0	0.080	0.052	33.076	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	247	GLU	-1	-0.961	-0.986	39.199	-0.094	-0.094	0.000	0.000	0.000	0.000
167	A	248	VAL	0	0.014	-0.010	33.531	0.004	0.004	0.000	0.000	0.000	0.000
168	A	249	ALA	0	0.068	0.038	37.006	0.003	0.003	0.000	0.000	0.000	0.000
169	A	250	GLN	0	-0.016	-0.004	38.081	0.002	0.002	0.000	0.000	0.000	0.000
170	A	251	LEU	0	0.002	-0.010	38.381	0.005	0.005	0.000	0.000	0.000	0.000
171	A	252	GLU	-1	-0.958	-0.963	33.196	-0.087	-0.087	0.000	0.000	0.000	0.000
172	A	253	MET	0	0.042	0.023	37.365	0.005	0.005	0.000	0.000	0.000	0.000
173	A	254	ILE	0	-0.009	-0.012	40.299	0.005	0.005	0.000	0.000	0.000	0.000
174	A	255	ILE	0	-0.046	-0.027	37.039	0.005	0.005	0.000	0.000	0.000	0.000
175	A	256	GLU	-1	-0.928	-0.966	36.449	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	257	GLY	0	0.037	0.021	39.055	0.005	0.005	0.000	0.000	0.000	0.000
177	A	258	ASP	-1	-0.839	-0.894	42.403	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	259	TYR	0	0.028	-0.012	37.011	0.005	0.005	0.000	0.000	0.000	0.000
179	A	260	GLU	-1	-0.892	-0.932	40.872	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	261	VAL	0	0.029	0.015	41.966	0.005	0.005	0.000	0.000	0.000	0.000
181	A	262	ALA	0	-0.020	-0.009	42.633	0.004	0.004	0.000	0.000	0.000	0.000
182	A	263	LEU	0	-0.014	-0.005	38.796	0.004	0.004	0.000	0.000	0.000	0.000
183	A	264	THR	0	0.000	0.003	42.577	0.005	0.005	0.000	0.000	0.000	0.000
184	A	265	ILE	0	0.001	-0.007	45.568	0.003	0.003	0.000	0.000	0.000	0.000
185	A	266	LYS	1	0.840	0.914	40.072	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	267	GLU	-1	-0.899	-0.953	39.998	0.012	0.012	0.000	0.000	0.000	0.000
187	A	268	ARG	1	0.904	0.956	44.751	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	269	ILE	0	0.007	0.006	47.802	0.002	0.002	0.000	0.000	0.000	0.000
189	A	270	ILE	0	0.008	0.011	48.325	0.001	0.001	0.000	0.000	0.000	0.000
190	A	271	PRO	0	-0.012	-0.002	46.643	0.001	0.001	0.000	0.000	0.000	0.000
191	A	272	TYR	0	-0.014	-0.010	47.158	0.002	0.002	0.000	0.000	0.000	0.000
192	A	273	ALA	0	-0.002	0.027	52.453	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	274	VAL	0	0.045	-0.001	54.925	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	275	ASP	-1	-0.855	-0.923	54.867	0.012	0.012	0.000	0.000	0.000	0.000
195	A	276	TYR	0	-0.018	-0.007	49.954	0.000	0.000	0.000	0.000	0.000	0.000
196	A	277	TYR	0	-0.031	0.000	56.119	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	278	LEU	0	-0.057	-0.045	59.527	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	279	GLY	0	0.020	0.018	58.019	0.000	0.000	0.000	0.000	0.000	0.000
199	A	280	ILE	0	-0.103	-0.039	57.194	0.000	0.000	0.000	0.000	0.000	0.000
200	A	281	ILE	0	-0.045	-0.012	51.437	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:THR)