FMO DATABASE

FMODB ID: 66K9Z

Calculation Name: 3L8I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L8I

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BUL8

Base Structure: X-ray

Registration Date: 2023-06-19

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2150926.841739
FMO2-HF: Nuclear repulsion	2070735.582654
FMO2-HF: Total energy	-80191.259085
FMO2-MP2: Total energy	-80426.351586

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:15:THR)

Summations of interaction energy for fragment #1(A:15: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.
-1.507	0.561	-0.02	-1.17	-0.879	0.003

Interaction energy analysis for fragmet #1(A:15:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.008

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	17	MET	0	0.043	0.013	3.873	0.482	2.550	-0.020	-1.170	-0.879	0.003
4	A	18	VAL	0	0.019	0.014	6.329	-0.456	-0.456	0.000	0.000	0.000	0.000
5	A	19	SER	0	0.030	-0.013	7.535	-0.212	-0.212	0.000	0.000	0.000	0.000
6	A	20	MET	0	-0.057	-0.021	9.339	-0.217	-0.217	0.000	0.000	0.000	0.000
7	A	21	PRO	0	0.024	0.003	10.759	-0.141	-0.141	0.000	0.000	0.000	0.000
8	A	22	LEU	0	0.035	0.028	12.213	-0.131	-0.131	0.000	0.000	0.000	0.000
9	A	23	TYR	0	-0.013	-0.026	10.260	-0.080	-0.080	0.000	0.000	0.000	0.000
10	A	24	ALA	0	-0.016	-0.007	14.569	-0.088	-0.088	0.000	0.000	0.000	0.000
11	A	25	VAL	0	-0.006	0.003	16.290	-0.081	-0.081	0.000	0.000	0.000	0.000
12	A	26	MET	0	-0.003	0.004	17.606	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	27	TYR	0	-0.017	-0.005	15.232	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	28	PRO	0	-0.019	0.004	18.786	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	29	VAL	0	0.055	0.031	21.853	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	30	PHE	0	-0.008	-0.018	20.746	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	31	ASN	0	0.007	-0.003	20.998	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	32	GLU	-1	-0.953	-0.978	24.850	0.312	0.312	0.000	0.000	0.000	0.000
19	A	33	LEU	0	-0.012	0.000	27.099	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	34	GLU	-1	-0.821	-0.889	26.086	0.285	0.285	0.000	0.000	0.000	0.000
21	A	35	ARG	1	0.889	0.927	29.666	-0.193	-0.193	0.000	0.000	0.000	0.000
22	A	36	VAL	0	-0.025	0.008	32.227	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	37	ASN	0	0.040	0.016	31.771	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	38	LEU	0	0.066	0.052	28.376	0.012	0.012	0.000	0.000	0.000	0.000
25	A	39	SER	0	-0.019	-0.013	28.583	0.014	0.014	0.000	0.000	0.000	0.000
26	A	40	ALA	0	0.036	0.022	28.585	0.009	0.009	0.000	0.000	0.000	0.000
27	A	41	ALA	0	0.065	0.032	25.944	0.016	0.016	0.000	0.000	0.000	0.000
28	A	42	GLN	0	-0.045	-0.023	24.200	0.027	0.027	0.000	0.000	0.000	0.000
29	A	43	THR	0	-0.012	-0.013	23.553	0.021	0.021	0.000	0.000	0.000	0.000
30	A	44	LEU	0	-0.003	-0.002	23.661	0.010	0.010	0.000	0.000	0.000	0.000
31	A	45	ARG	1	0.803	0.872	20.057	-0.342	-0.342	0.000	0.000	0.000	0.000
32	A	46	ALA	0	-0.009	0.003	18.970	0.049	0.049	0.000	0.000	0.000	0.000
33	A	47	ALA	0	-0.009	-0.003	19.227	0.018	0.018	0.000	0.000	0.000	0.000
34	A	48	PHE	0	0.039	0.007	17.349	0.002	0.002	0.000	0.000	0.000	0.000
35	A	49	ILE	0	-0.027	-0.014	14.137	0.065	0.065	0.000	0.000	0.000	0.000
36	A	50	LYS	1	0.769	0.876	14.359	-0.185	-0.185	0.000	0.000	0.000	0.000
37	A	51	ALA	0	0.041	0.017	15.638	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.698	-0.792	10.886	1.043	1.043	0.000	0.000	0.000	0.000
39	A	53	LYS	1	0.906	0.946	10.537	-0.504	-0.504	0.000	0.000	0.000	0.000
40	A	54	GLU	-1	-0.838	-0.900	11.353	0.195	0.195	0.000	0.000	0.000	0.000
41	A	55	ASN	0	-0.082	-0.032	12.780	-0.146	-0.146	0.000	0.000	0.000	0.000
42	A	56	PRO	0	0.012	0.002	7.573	0.053	0.053	0.000	0.000	0.000	0.000
43	A	57	GLY	0	0.027	0.011	9.751	-0.107	-0.107	0.000	0.000	0.000	0.000
44	A	58	LEU	0	-0.004	0.004	11.684	-0.102	-0.102	0.000	0.000	0.000	0.000
45	A	59	THR	0	-0.019	-0.052	14.097	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	60	GLN	0	0.025	0.010	13.880	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	61	ASP	-1	-0.853	-0.915	15.712	0.193	0.193	0.000	0.000	0.000	0.000
48	A	62	ILE	0	0.000	-0.004	17.781	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	63	ILE	0	0.008	-0.004	17.101	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	64	MET	0	-0.042	-0.019	18.964	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	65	LYS	1	0.880	0.934	20.576	-0.255	-0.255	0.000	0.000	0.000	0.000
52	A	66	ILE	0	-0.006	0.001	22.827	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	67	LEU	0	-0.025	-0.013	22.285	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	68	GLU	-1	-0.875	-0.938	24.431	0.157	0.157	0.000	0.000	0.000	0.000
55	A	69	LYS	1	0.827	0.915	27.653	-0.171	-0.171	0.000	0.000	0.000	0.000
56	A	70	LYS	1	0.946	0.991	29.827	-0.167	-0.167	0.000	0.000	0.000	0.000
57	A	71	SER	0	0.011	-0.017	31.371	0.000	0.000	0.000	0.000	0.000	0.000
58	A	72	VAL	0	0.027	0.021	33.747	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	73	GLU	-1	-0.861	-0.926	31.460	0.159	0.159	0.000	0.000	0.000	0.000
60	A	74	VAL	0	-0.068	-0.031	34.139	0.000	0.000	0.000	0.000	0.000	0.000
61	A	75	ASN	0	0.011	0.011	36.522	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	76	PHE	0	0.024	0.025	35.748	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	77	THR	0	-0.009	-0.029	35.918	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	78	GLU	-1	-0.902	-0.944	38.448	0.092	0.092	0.000	0.000	0.000	0.000
65	A	79	SER	0	-0.006	-0.016	41.617	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	80	LEU	0	-0.023	-0.006	38.265	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	81	LEU	0	-0.093	-0.025	42.285	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	82	ARG	1	0.764	0.834	43.921	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	83	MET	0	-0.008	0.005	43.716	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	84	ALA	0	0.002	-0.002	44.839	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	85	ALA	0	-0.017	-0.014	46.932	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	86	ASP	-1	-0.890	-0.947	50.483	0.068	0.068	0.000	0.000	0.000	0.000
73	A	87	ASP	-1	-0.775	-0.890	51.135	0.072	0.072	0.000	0.000	0.000	0.000
74	A	88	VAL	0	-0.085	-0.060	52.932	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	89	GLU	-1	-0.947	-0.957	55.422	0.059	0.059	0.000	0.000	0.000	0.000
76	A	90	GLU	-1	-0.902	-0.915	50.827	0.080	0.080	0.000	0.000	0.000	0.000
77	A	91	TYR	0	-0.124	-0.102	48.956	0.001	0.001	0.000	0.000	0.000	0.000
78	A	92	MET	0	0.003	-0.009	54.553	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	93	ILE	0	-0.077	-0.033	57.967	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	94	GLU	-1	-0.803	-0.889	60.390	0.059	0.059	0.000	0.000	0.000	0.000
81	A	95	ARG	1	0.802	0.894	63.601	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	96	PRO	0	0.055	0.007	65.910	0.001	0.001	0.000	0.000	0.000	0.000
83	A	97	GLU	-1	-0.854	-0.901	67.285	0.049	0.049	0.000	0.000	0.000	0.000
84	A	98	PRO	0	0.047	0.022	66.920	0.002	0.002	0.000	0.000	0.000	0.000
85	A	99	GLU	-1	-0.766	-0.884	64.464	0.051	0.051	0.000	0.000	0.000	0.000
86	A	100	PHE	0	0.014	0.000	60.597	0.002	0.002	0.000	0.000	0.000	0.000
87	A	101	GLN	0	0.021	0.020	62.311	0.001	0.001	0.000	0.000	0.000	0.000
88	A	102	ASP	-1	-0.746	-0.839	62.911	0.057	0.057	0.000	0.000	0.000	0.000
89	A	103	LEU	0	-0.028	-0.012	56.680	0.002	0.002	0.000	0.000	0.000	0.000
90	A	104	ASN	0	-0.001	-0.019	58.317	0.004	0.004	0.000	0.000	0.000	0.000
91	A	105	GLU	-1	-0.933	-0.958	58.424	0.054	0.054	0.000	0.000	0.000	0.000
92	A	106	LYS	1	0.820	0.898	58.254	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	107	ALA	0	-0.001	0.007	54.335	0.002	0.002	0.000	0.000	0.000	0.000
94	A	108	ARG	1	0.922	0.959	54.081	-0.061	-0.061	0.000	0.000	0.000	0.000
95	A	109	ALA	0	0.020	0.009	55.068	0.001	0.001	0.000	0.000	0.000	0.000
96	A	110	LEU	0	-0.015	-0.015	50.934	0.001	0.001	0.000	0.000	0.000	0.000
97	A	111	LYS	1	0.843	0.929	50.320	-0.076	-0.076	0.000	0.000	0.000	0.000
98	A	112	GLN	0	-0.009	-0.004	50.813	0.001	0.001	0.000	0.000	0.000	0.000
99	A	113	ILE	0	-0.009	0.004	52.126	0.001	0.001	0.000	0.000	0.000	0.000
100	A	114	LEU	0	-0.014	-0.020	46.955	0.002	0.002	0.000	0.000	0.000	0.000
101	A	115	SER	0	-0.023	-0.020	47.348	0.002	0.002	0.000	0.000	0.000	0.000
102	A	116	LYS	1	0.942	0.970	47.701	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	117	ILE	0	-0.012	0.010	44.762	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	118	PRO	0	-0.028	-0.025	43.671	0.000	0.000	0.000	0.000	0.000	0.000
105	A	119	ASP	-1	-0.817	-0.877	45.375	0.076	0.076	0.000	0.000	0.000	0.000
106	A	120	GLU	-1	-0.838	-0.889	48.349	0.062	0.062	0.000	0.000	0.000	0.000
107	A	121	ILE	0	-0.083	-0.042	42.605	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	122	ASN	0	-0.025	-0.020	43.792	0.004	0.004	0.000	0.000	0.000	0.000
109	A	123	ASP	-1	-0.788	-0.879	46.501	0.058	0.058	0.000	0.000	0.000	0.000
110	A	124	ARG	1	0.907	0.944	42.650	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	125	VAL	0	-0.007	-0.006	49.746	0.001	0.001	0.000	0.000	0.000	0.000
112	A	126	ARG	1	0.904	0.944	52.641	-0.057	-0.057	0.000	0.000	0.000	0.000
113	A	127	PHE	0	0.037	0.027	45.389	0.002	0.002	0.000	0.000	0.000	0.000
114	A	128	LEU	0	-0.011	-0.021	49.591	0.002	0.002	0.000	0.000	0.000	0.000
115	A	129	GLN	0	-0.060	-0.018	52.212	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	130	THR	0	0.053	-0.012	50.406	0.000	0.000	0.000	0.000	0.000	0.000
117	A	131	ILE	0	-0.015	-0.012	47.545	0.002	0.002	0.000	0.000	0.000	0.000
118	A	132	LYS	1	0.833	0.922	51.196	-0.058	-0.058	0.000	0.000	0.000	0.000
119	A	133	ASP	-1	-0.809	-0.887	54.756	0.061	0.061	0.000	0.000	0.000	0.000
120	A	134	ILE	0	-0.013	-0.010	48.652	0.001	0.001	0.000	0.000	0.000	0.000
121	A	135	ALA	0	-0.017	-0.009	52.428	0.001	0.001	0.000	0.000	0.000	0.000
122	A	136	SER	0	-0.015	-0.011	53.394	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	137	ALA	0	0.079	0.045	54.410	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	138	ILE	0	-0.044	-0.023	49.340	0.001	0.001	0.000	0.000	0.000	0.000
125	A	139	LYS	1	0.792	0.908	53.565	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	140	GLU	-1	-0.815	-0.917	56.503	0.058	0.058	0.000	0.000	0.000	0.000
127	A	141	LEU	0	-0.007	0.005	52.744	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	142	LEU	0	-0.020	-0.020	52.821	0.000	0.000	0.000	0.000	0.000	0.000
129	A	143	ASP	-1	-0.877	-0.940	56.650	0.060	0.060	0.000	0.000	0.000	0.000
130	A	144	THR	0	-0.048	-0.048	59.009	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	145	VAL	0	-0.012	-0.006	55.239	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	146	ASN	0	-0.026	-0.046	57.179	0.001	0.001	0.000	0.000	0.000	0.000
133	A	147	ASN	0	0.003	0.011	60.125	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	148	VAL	0	0.029	0.028	60.044	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	149	PHE	0	0.008	0.000	56.236	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	150	LYS	1	0.739	0.851	62.062	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	151	LYS	1	0.840	0.927	64.573	-0.051	-0.051	0.000	0.000	0.000	0.000
138	A	152	TYR	0	-0.022	-0.005	59.331	0.000	0.000	0.000	0.000	0.000	0.000
139	A	153	GLN	0	0.067	0.035	63.926	0.000	0.000	0.000	0.000	0.000	0.000
140	A	154	TYR	0	0.062	0.014	62.828	0.003	0.003	0.000	0.000	0.000	0.000
141	A	155	GLN	0	-0.043	-0.026	61.615	0.002	0.002	0.000	0.000	0.000	0.000
142	A	156	ASN	0	-0.036	-0.022	59.305	0.001	0.001	0.000	0.000	0.000	0.000
143	A	157	ARG	1	0.935	0.971	58.489	-0.057	-0.057	0.000	0.000	0.000	0.000
144	A	158	ARG	1	0.945	0.979	51.879	-0.079	-0.079	0.000	0.000	0.000	0.000
145	A	159	ALA	0	0.055	0.026	52.023	0.003	0.003	0.000	0.000	0.000	0.000
146	A	160	LEU	0	0.033	0.037	52.177	0.003	0.003	0.000	0.000	0.000	0.000
147	A	161	GLU	-1	-0.815	-0.908	53.639	0.079	0.079	0.000	0.000	0.000	0.000
148	A	162	HIS	0	-0.081	-0.046	45.484	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	163	GLN	0	0.028	0.002	47.400	0.007	0.007	0.000	0.000	0.000	0.000
150	A	164	LYS	1	0.834	0.929	49.483	-0.073	-0.073	0.000	0.000	0.000	0.000
151	A	165	LYS	1	0.912	0.952	48.525	-0.091	-0.091	0.000	0.000	0.000	0.000
152	A	166	GLU	-1	-0.770	-0.861	43.540	0.126	0.126	0.000	0.000	0.000	0.000
153	A	167	PHE	0	0.084	0.035	45.538	0.004	0.004	0.000	0.000	0.000	0.000
154	A	168	VAL	0	-0.008	-0.012	47.376	0.001	0.001	0.000	0.000	0.000	0.000
155	A	169	LYS	1	0.784	0.879	42.156	-0.124	-0.124	0.000	0.000	0.000	0.000
156	A	170	TYR	0	0.019	0.007	40.064	0.005	0.005	0.000	0.000	0.000	0.000
157	A	171	SER	0	0.021	0.028	43.741	0.001	0.001	0.000	0.000	0.000	0.000
158	A	172	LYS	1	0.928	0.971	44.364	-0.098	-0.098	0.000	0.000	0.000	0.000
159	A	173	SER	0	0.064	0.030	39.531	0.004	0.004	0.000	0.000	0.000	0.000
160	A	174	PHE	0	0.020	0.030	41.025	0.004	0.004	0.000	0.000	0.000	0.000
161	A	175	SER	0	-0.009	-0.019	43.164	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	176	ASP	-1	-0.841	-0.918	40.248	0.115	0.115	0.000	0.000	0.000	0.000
163	A	177	THR	0	-0.030	-0.020	38.371	0.007	0.007	0.000	0.000	0.000	0.000
164	A	178	LEU	0	0.008	0.015	40.237	0.000	0.000	0.000	0.000	0.000	0.000
165	A	179	LYS	1	0.804	0.891	41.924	-0.108	-0.108	0.000	0.000	0.000	0.000
166	A	180	THR	0	-0.023	-0.010	36.699	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	TYR	0	0.033	0.029	38.871	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	182	PHE	0	-0.027	-0.025	40.067	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	183	LYS	1	0.905	0.954	38.708	-0.112	-0.112	0.000	0.000	0.000	0.000
170	A	184	ASP	-1	-0.816	-0.885	33.920	0.163	0.163	0.000	0.000	0.000	0.000
171	A	185	GLY	0	-0.008	0.006	36.083	0.003	0.003	0.000	0.000	0.000	0.000
172	A	186	LYS	1	0.837	0.887	30.788	-0.180	-0.180	0.000	0.000	0.000	0.000
173	A	187	ALA	0	0.032	0.017	36.279	0.004	0.004	0.000	0.000	0.000	0.000
174	A	188	ILE	0	0.040	0.013	32.501	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	189	ASN	0	-0.017	0.001	34.447	0.007	0.007	0.000	0.000	0.000	0.000
176	A	190	VAL	0	0.043	0.005	36.665	0.000	0.000	0.000	0.000	0.000	0.000
177	A	191	PHE	0	0.043	0.027	39.025	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	192	VAL	0	0.046	0.020	34.884	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	193	SER	0	-0.072	-0.046	38.217	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	194	ALA	0	0.034	0.014	40.086	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	195	ASN	0	0.036	0.021	39.783	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	196	ARG	1	0.933	0.964	33.577	-0.174	-0.174	0.000	0.000	0.000	0.000
183	A	197	LEU	0	-0.021	-0.012	41.556	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	198	ILE	0	0.029	0.012	44.921	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	199	HIS	0	-0.005	0.006	43.123	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	200	GLN	0	0.001	-0.006	42.801	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	201	THR	0	-0.018	-0.006	46.715	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	202	ASN	0	0.081	0.049	47.278	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	203	LEU	0	0.025	0.024	44.407	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	204	ILE	0	-0.058	-0.009	49.051	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	205	LEU	0	0.013	0.011	52.108	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	206	GLN	0	0.052	0.033	48.850	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	THR	0	-0.051	-0.033	50.958	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	208	PHE	0	-0.001	-0.027	53.252	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	209	LYS	1	0.884	0.943	56.053	-0.067	-0.067	0.000	0.000	0.000	0.000
196	A	210	THR	0	-0.049	-0.023	53.839	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	211	VAL	0	-0.075	-0.029	55.716	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	212	ALA	0	-0.020	0.008	58.467	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:THR)