FMO DATABASE

FMODB ID: R81Y8

Calculation Name: 3HIM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HIM

Chain ID: A

ChEMBL ID:

UniProt ID: Q0SD48

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1891970.868696
FMO2-HF: Nuclear repulsion	1820603.753281
FMO2-HF: Total energy	-71367.115415
FMO2-MP2: Total energy	-71577.758834

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:14:THR)

Summations of interaction energy for fragment #1(A:14: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.
-3.928	-2.649	-0.008	-0.532	-0.738	0.003

Interaction energy analysis for fragmet #1(A:14:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.011

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	16	LYS	1	1.028	0.999	3.868	-0.794	0.422	-0.007	-0.532	-0.677	0.003
4	A	17	ALA	0	0.006	0.009	6.325	0.016	0.016	0.000	0.000	0.000	0.000
5	A	18	ALA	0	0.010	0.000	5.216	-0.150	-0.150	0.000	0.000	0.000	0.000
6	A	19	ALA	0	0.024	0.013	4.955	-0.189	-0.189	0.000	0.000	0.000	0.000
7	A	20	ARG	1	0.973	0.988	6.708	-0.077	-0.077	0.000	0.000	0.000	0.000
8	A	21	ILE	0	0.015	0.010	9.994	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	22	ARG	1	0.791	0.853	4.756	-1.552	-1.489	-0.001	0.000	-0.061	0.000
10	A	23	ALA	0	0.013	0.011	10.663	-0.093	-0.093	0.000	0.000	0.000	0.000
11	A	24	ALA	0	0.034	0.016	12.496	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	25	ALA	0	-0.019	-0.020	13.927	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	26	ILE	0	-0.022	0.005	12.557	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	27	GLU	-1	-0.819	-0.922	16.236	0.033	0.033	0.000	0.000	0.000	0.000
15	A	28	VAL	0	-0.030	-0.013	18.628	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	29	PHE	0	-0.048	-0.044	16.240	0.006	0.006	0.000	0.000	0.000	0.000
17	A	30	ALA	0	-0.022	-0.009	20.331	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	31	ALA	0	-0.040	-0.006	22.121	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	32	LYS	1	0.783	0.887	23.948	-0.210	-0.210	0.000	0.000	0.000	0.000
20	A	33	GLY	0	0.055	0.046	24.464	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	34	TYR	0	0.005	-0.016	19.043	0.030	0.030	0.000	0.000	0.000	0.000
22	A	35	GLY	0	-0.008	0.005	22.360	0.022	0.022	0.000	0.000	0.000	0.000
23	A	36	ALA	0	-0.002	0.007	25.427	0.012	0.012	0.000	0.000	0.000	0.000
24	A	37	THR	0	-0.015	0.003	20.843	0.004	0.004	0.000	0.000	0.000	0.000
25	A	38	THR	0	0.043	0.020	22.036	0.031	0.031	0.000	0.000	0.000	0.000
26	A	39	THR	0	0.044	0.000	17.404	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	40	ARG	1	0.897	0.956	17.945	-0.458	-0.458	0.000	0.000	0.000	0.000
28	A	41	GLU	-1	-0.724	-0.857	21.495	0.221	0.221	0.000	0.000	0.000	0.000
29	A	42	ILE	0	0.003	0.014	15.396	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	43	ALA	0	-0.028	-0.008	17.028	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	44	ALA	0	0.050	0.027	18.032	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	45	SER	0	-0.067	-0.043	18.326	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.068	-0.042	13.600	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	47	ASP	-1	-0.920	-0.950	17.709	0.152	0.152	0.000	0.000	0.000	0.000
35	A	48	MET	0	-0.085	-0.028	12.499	0.035	0.035	0.000	0.000	0.000	0.000
36	A	49	SER	0	0.054	0.021	18.078	0.006	0.006	0.000	0.000	0.000	0.000
37	A	50	PRO	0	0.016	-0.017	19.214	0.059	0.059	0.000	0.000	0.000	0.000
38	A	51	GLY	0	0.020	0.019	18.999	0.004	0.004	0.000	0.000	0.000	0.000
39	A	52	ALA	0	0.011	0.004	15.214	0.102	0.102	0.000	0.000	0.000	0.000
40	A	53	VAL	0	0.004	-0.005	13.426	0.130	0.130	0.000	0.000	0.000	0.000
41	A	54	TYR	0	0.035	0.035	12.989	0.231	0.231	0.000	0.000	0.000	0.000
42	A	55	PRO	0	-0.011	-0.011	11.560	0.083	0.083	0.000	0.000	0.000	0.000
43	A	56	HIS	0	0.005	0.016	7.109	0.435	0.435	0.000	0.000	0.000	0.000
44	A	57	TYR	0	0.028	0.010	7.755	0.230	0.230	0.000	0.000	0.000	0.000
45	A	58	LYS	1	0.895	0.947	12.528	-1.487	-1.487	0.000	0.000	0.000	0.000
46	A	59	THR	0	0.035	0.020	15.823	-0.095	-0.095	0.000	0.000	0.000	0.000
47	A	60	LYS	1	0.838	0.915	16.420	-0.253	-0.253	0.000	0.000	0.000	0.000
48	A	61	GLU	-1	-0.740	-0.832	17.232	0.625	0.625	0.000	0.000	0.000	0.000
49	A	62	SER	0	-0.009	-0.022	13.499	0.074	0.074	0.000	0.000	0.000	0.000
50	A	63	LEU	0	-0.027	-0.009	11.879	0.146	0.146	0.000	0.000	0.000	0.000
51	A	64	LEU	0	0.030	0.018	13.054	0.013	0.013	0.000	0.000	0.000	0.000
52	A	65	TYR	0	0.016	0.004	13.051	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	66	ALA	0	0.001	-0.004	9.117	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	67	ILE	0	0.002	-0.001	10.608	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	68	SER	0	0.011	-0.010	12.375	-0.121	-0.121	0.000	0.000	0.000	0.000
56	A	69	LEU	0	-0.028	-0.003	9.869	-0.086	-0.086	0.000	0.000	0.000	0.000
57	A	70	GLU	-1	-0.808	-0.860	7.040	0.191	0.191	0.000	0.000	0.000	0.000
58	A	71	GLY	0	0.030	0.012	10.498	-0.157	-0.157	0.000	0.000	0.000	0.000
59	A	72	HIS	1	0.770	0.863	13.847	-0.238	-0.238	0.000	0.000	0.000	0.000
60	A	73	HIS	0	0.050	0.016	10.402	-0.100	-0.100	0.000	0.000	0.000	0.000
61	A	74	SER	0	-0.006	0.015	11.806	-0.085	-0.085	0.000	0.000	0.000	0.000
62	A	75	VAL	0	0.020	0.015	13.190	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	76	LEU	0	0.018	0.012	16.032	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	77	ALA	0	0.005	0.006	13.629	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	78	ALA	0	-0.025	-0.011	15.695	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	79	ILE	0	-0.010	-0.008	17.823	0.003	0.003	0.000	0.000	0.000	0.000
67	A	80	THR	0	-0.050	-0.042	18.160	0.014	0.014	0.000	0.000	0.000	0.000
68	A	81	ALA	0	-0.050	-0.022	17.844	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	82	ALA	0	-0.017	0.005	19.912	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.743	-0.826	23.276	-0.094	-0.094	0.000	0.000	0.000	0.000
71	A	84	PHE	0	-0.001	-0.003	24.066	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	85	PRO	0	-0.017	-0.031	26.202	0.011	0.011	0.000	0.000	0.000	0.000
73	A	86	ASP	-1	-0.912	-0.946	29.291	-0.126	-0.126	0.000	0.000	0.000	0.000
74	A	87	ILE	0	-0.050	-0.012	30.719	0.002	0.002	0.000	0.000	0.000	0.000
75	A	88	ALA	0	0.046	0.026	33.493	0.005	0.005	0.000	0.000	0.000	0.000
76	A	89	ALA	0	0.013	0.019	33.454	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	90	PRO	0	0.038	0.001	33.366	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	91	ASP	-1	-0.847	-0.921	32.902	-0.099	-0.099	0.000	0.000	0.000	0.000
79	A	92	ARG	1	0.836	0.914	28.396	0.093	0.093	0.000	0.000	0.000	0.000
80	A	93	LEU	0	0.009	0.029	28.770	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	94	MET	0	-0.007	-0.011	29.915	0.000	0.000	0.000	0.000	0.000	0.000
82	A	95	SER	0	-0.039	-0.015	26.270	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	96	THR	0	-0.015	-0.027	24.501	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	97	VAL	0	0.000	-0.006	25.139	0.001	0.001	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.006	-0.015	26.654	0.005	0.005	0.000	0.000	0.000	0.000
86	A	99	ALA	0	-0.016	0.007	21.849	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	100	TYR	0	-0.056	-0.030	22.009	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	101	VAL	0	-0.001	-0.002	23.001	0.010	0.010	0.000	0.000	0.000	0.000
89	A	102	THR	0	-0.046	-0.028	22.341	0.008	0.008	0.000	0.000	0.000	0.000
90	A	103	TRP	0	-0.013	-0.002	15.138	0.028	0.028	0.000	0.000	0.000	0.000
91	A	104	HIS	0	0.031	0.002	20.046	0.014	0.014	0.000	0.000	0.000	0.000
92	A	105	ALA	0	0.001	0.009	22.108	0.015	0.015	0.000	0.000	0.000	0.000
93	A	106	ASP	-1	-0.903	-0.949	19.846	-0.151	-0.151	0.000	0.000	0.000	0.000
94	A	107	ASN	0	-0.100	-0.057	15.677	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	108	ARG	1	0.866	0.941	18.594	0.094	0.094	0.000	0.000	0.000	0.000
96	A	109	ALA	0	0.017	0.022	18.967	0.024	0.024	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.033	-0.005	14.061	0.060	0.060	0.000	0.000	0.000	0.000
98	A	111	ALA	0	0.018	0.016	17.025	0.043	0.043	0.000	0.000	0.000	0.000
99	A	112	ARG	1	0.900	0.941	19.376	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	113	VAL	0	-0.021	-0.002	17.218	0.020	0.020	0.000	0.000	0.000	0.000
101	A	114	GLY	0	0.010	0.004	17.444	0.038	0.038	0.000	0.000	0.000	0.000
102	A	115	GLN	0	0.055	0.029	18.079	0.025	0.025	0.000	0.000	0.000	0.000
103	A	116	TYR	0	-0.015	-0.019	21.643	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	117	GLU	-1	-0.814	-0.905	21.256	0.235	0.235	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.019	0.000	20.206	0.031	0.031	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.938	0.958	22.687	-0.130	-0.130	0.000	0.000	0.000	0.000
107	A	120	SER	0	-0.033	-0.015	22.388	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	121	LEU	0	-0.045	-0.011	17.776	0.044	0.044	0.000	0.000	0.000	0.000
109	A	122	SER	0	-0.008	-0.004	19.343	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	123	PRO	0	0.050	0.004	21.360	0.001	0.001	0.000	0.000	0.000	0.000
111	A	124	GLU	-1	-0.867	-0.917	17.184	0.559	0.559	0.000	0.000	0.000	0.000
112	A	125	HIS	1	0.777	0.853	16.317	-0.631	-0.631	0.000	0.000	0.000	0.000
113	A	126	PHE	0	0.036	0.008	18.183	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	127	ALA	0	0.014	0.011	21.108	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	128	ILE	0	0.063	0.035	14.896	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	129	ILE	0	-0.036	-0.019	15.061	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	130	ALA	0	-0.048	-0.025	18.435	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	131	ASP	-1	-0.845	-0.910	19.656	0.137	0.137	0.000	0.000	0.000	0.000
119	A	132	ILE	0	-0.013	0.008	14.839	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	133	ARG	1	0.877	0.960	18.989	-0.190	-0.190	0.000	0.000	0.000	0.000
121	A	134	ARG	1	0.812	0.875	21.869	-0.069	-0.069	0.000	0.000	0.000	0.000
122	A	135	SER	0	-0.008	-0.023	20.103	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	136	THR	0	-0.036	-0.036	20.150	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	137	THR	0	-0.003	-0.011	22.134	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	138	LYS	1	0.806	0.890	24.838	0.016	0.016	0.000	0.000	0.000	0.000
126	A	139	VAL	0	-0.031	-0.003	21.890	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	140	PHE	0	0.048	0.012	24.492	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	141	THR	0	-0.043	-0.050	28.140	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	142	ARG	1	0.834	0.913	23.182	0.106	0.106	0.000	0.000	0.000	0.000
130	A	143	ILE	0	-0.025	0.001	27.134	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	144	ILE	0	0.008	-0.005	31.001	0.001	0.001	0.000	0.000	0.000	0.000
132	A	145	GLU	-1	-0.746	-0.848	32.025	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	146	ALA	0	0.005	0.023	33.246	0.001	0.001	0.000	0.000	0.000	0.000
134	A	147	GLY	0	0.067	0.014	35.143	0.000	0.000	0.000	0.000	0.000	0.000
135	A	148	ALA	0	-0.040	-0.023	37.175	0.002	0.002	0.000	0.000	0.000	0.000
136	A	149	THR	0	-0.110	-0.071	37.561	0.001	0.001	0.000	0.000	0.000	0.000
137	A	150	ALA	0	-0.022	0.002	38.786	0.000	0.000	0.000	0.000	0.000	0.000
138	A	151	GLY	0	0.007	0.007	40.673	0.000	0.000	0.000	0.000	0.000	0.000
139	A	152	ASP	-1	-0.879	-0.937	38.195	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	153	PHE	0	-0.087	-0.052	34.382	0.000	0.000	0.000	0.000	0.000	0.000
141	A	154	HIS	0	-0.014	-0.002	40.319	0.004	0.004	0.000	0.000	0.000	0.000
142	A	155	PRO	0	-0.020	-0.001	38.253	0.002	0.002	0.000	0.000	0.000	0.000
143	A	156	PHE	0	0.006	-0.007	40.636	0.002	0.002	0.000	0.000	0.000	0.000
144	A	157	ASP	-1	-0.848	-0.928	37.354	0.015	0.015	0.000	0.000	0.000	0.000
145	A	158	ILE	0	0.031	0.012	33.752	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	159	GLU	-1	-0.798	-0.856	31.898	0.034	0.034	0.000	0.000	0.000	0.000
147	A	160	ALA	0	-0.007	-0.010	32.969	0.002	0.002	0.000	0.000	0.000	0.000
148	A	161	ALA	0	0.029	0.022	34.583	0.000	0.000	0.000	0.000	0.000	0.000
149	A	162	ALA	0	0.040	0.017	29.542	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	163	LEU	0	-0.032	0.004	29.559	0.001	0.001	0.000	0.000	0.000	0.000
151	A	164	ALA	0	0.011	0.009	30.522	0.003	0.003	0.000	0.000	0.000	0.000
152	A	165	ILE	0	0.023	0.013	28.483	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	166	THR	0	-0.033	-0.044	25.405	0.002	0.002	0.000	0.000	0.000	0.000
154	A	167	SER	0	0.002	0.000	26.543	0.006	0.006	0.000	0.000	0.000	0.000
155	A	168	LEU	0	-0.019	-0.006	28.859	0.004	0.004	0.000	0.000	0.000	0.000
156	A	169	GLY	0	0.017	-0.002	26.474	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	170	ILE	0	-0.037	-0.012	23.328	0.000	0.000	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.738	-0.839	25.326	0.040	0.040	0.000	0.000	0.000	0.000
159	A	172	VAL	0	0.015	0.019	26.194	0.002	0.002	0.000	0.000	0.000	0.000
160	A	173	SER	0	-0.011	-0.012	23.099	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	174	ARG	1	0.748	0.841	24.929	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	175	TRP	0	-0.038	-0.013	27.802	0.000	0.000	0.000	0.000	0.000	0.000
163	A	176	PHE	0	0.028	0.052	26.509	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	177	PRO	0	-0.066	-0.036	27.733	0.003	0.003	0.000	0.000	0.000	0.000
165	A	178	SER	0	0.022	-0.013	30.506	0.007	0.007	0.000	0.000	0.000	0.000
166	A	179	HIS	0	0.005	-0.009	34.128	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	180	THR	0	-0.016	-0.002	36.096	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	181	TYR	0	-0.001	-0.005	32.887	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	182	SER	0	0.035	0.008	31.466	0.003	0.003	0.000	0.000	0.000	0.000
170	A	183	ASP	-1	-0.799	-0.898	29.926	-0.109	-0.109	0.000	0.000	0.000	0.000
171	A	184	PRO	0	0.029	-0.002	25.559	0.009	0.009	0.000	0.000	0.000	0.000
172	A	185	ARG	1	0.940	0.969	27.354	0.146	0.146	0.000	0.000	0.000	0.000
173	A	186	ILE	0	-0.015	0.004	30.116	0.005	0.005	0.000	0.000	0.000	0.000
174	A	187	ILE	0	-0.009	0.003	29.346	0.005	0.005	0.000	0.000	0.000	0.000
175	A	188	ALA	0	0.007	0.005	28.335	0.005	0.005	0.000	0.000	0.000	0.000
176	A	189	ALA	0	0.015	0.013	30.284	0.003	0.003	0.000	0.000	0.000	0.000
177	A	190	ARG	1	0.812	0.870	33.654	0.059	0.059	0.000	0.000	0.000	0.000
178	A	191	TYR	0	0.009	-0.024	29.848	0.007	0.007	0.000	0.000	0.000	0.000
179	A	192	VAL	0	0.005	0.020	30.965	0.004	0.004	0.000	0.000	0.000	0.000
180	A	193	GLU	-1	-0.776	-0.845	33.311	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	194	LEU	0	-0.022	-0.015	35.436	0.004	0.004	0.000	0.000	0.000	0.000
182	A	195	ALA	0	-0.016	-0.006	32.685	0.005	0.005	0.000	0.000	0.000	0.000
183	A	196	LEU	0	0.035	0.004	34.754	0.003	0.003	0.000	0.000	0.000	0.000
184	A	197	ARG	1	0.870	0.925	37.279	0.035	0.035	0.000	0.000	0.000	0.000
185	A	198	MET	0	-0.054	-0.023	34.233	0.006	0.006	0.000	0.000	0.000	0.000
186	A	199	VAL	0	-0.051	-0.016	35.043	0.004	0.004	0.000	0.000	0.000	0.000
187	A	200	GLY	0	0.036	0.021	38.360	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	201	CYS	0	-0.066	-0.025	39.205	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	202	ALA	0	0.031	0.020	41.362	0.003	0.003	0.000	0.000	0.000	0.000
190	A	203	ASP	-1	-0.969	-0.973	42.401	-0.047	-0.047	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:THR)