FMO DATABASE

FMODB ID: R8R88

Calculation Name: 3Q48-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q48

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWU3

Base Structure: X-ray

Registration Date: 2023-09-24

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2102793.124743
FMO2-HF: Nuclear repulsion	2025544.715827
FMO2-HF: Total energy	-77248.408916
FMO2-MP2: Total energy	-77477.729287

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:31:ILE)

Summations of interaction energy for fragment #1(A:31:ILE)

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.
-15.816	-4.304	4.64	-5.94	-10.212	-0.026

Interaction energy analysis for fragmet #1(A:31:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.005

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	33	GLN	0	-0.009	0.032	3.881	1.043	2.625	-0.014	-0.831	-0.737	0.003
4	A	34	GLY	0	0.009	0.006	6.987	-0.348	-0.348	0.000	0.000	0.000	0.000
5	A	35	THR	0	0.012	-0.008	7.157	-0.033	-0.033	0.000	0.000	0.000	0.000
6	A	36	ARG	1	0.832	0.926	9.665	-0.433	-0.433	0.000	0.000	0.000	0.000
7	A	37	VAL	0	0.018	0.014	11.291	0.095	0.095	0.000	0.000	0.000	0.000
8	A	38	VAL	0	0.018	0.019	13.966	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	39	PHE	0	-0.008	-0.011	17.221	0.023	0.023	0.000	0.000	0.000	0.000
10	A	40	PRO	0	0.027	0.013	19.471	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	41	ALA	0	-0.020	-0.009	23.071	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	42	SER	0	-0.073	-0.056	25.519	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	43	GLU	-1	-0.892	-0.906	21.502	0.158	0.158	0.000	0.000	0.000	0.000
14	A	44	ARG	1	0.917	0.940	23.112	-0.111	-0.111	0.000	0.000	0.000	0.000
15	A	45	GLU	-1	-0.847	-0.917	18.316	0.123	0.123	0.000	0.000	0.000	0.000
16	A	46	VAL	0	0.019	0.026	14.648	0.017	0.017	0.000	0.000	0.000	0.000
17	A	47	THR	0	-0.020	-0.019	12.659	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	48	LEU	0	-0.001	0.001	7.110	0.037	0.037	0.000	0.000	0.000	0.000
19	A	49	ARG	1	0.938	0.976	7.719	-0.988	-0.988	0.000	0.000	0.000	0.000
20	A	50	VAL	0	0.022	0.001	2.486	-0.447	0.132	0.446	-0.215	-0.810	0.002
21	A	51	SER	0	0.001	-0.034	2.481	-2.537	-1.260	0.424	-0.578	-1.123	0.002
22	A	52	ASN	0	-0.020	-0.011	2.459	-3.873	-1.107	2.209	-2.276	-2.700	-0.024
23	A	53	THR	0	0.006	-0.009	4.140	0.442	0.591	-0.001	-0.020	-0.127	0.000
24	A	54	SER	0	-0.010	-0.003	6.029	0.104	0.104	0.000	0.000	0.000	0.000
25	A	55	GLY	0	0.035	0.005	8.619	0.175	0.175	0.000	0.000	0.000	0.000
26	A	56	THR	0	-0.002	0.001	9.529	0.105	0.105	0.000	0.000	0.000	0.000
27	A	57	PRO	0	-0.033	-0.001	8.899	-0.128	-0.128	0.000	0.000	0.000	0.000
28	A	58	VAL	0	0.016	0.016	4.200	-0.100	-0.014	-0.001	-0.006	-0.079	0.000
29	A	59	LEU	0	-0.017	-0.008	7.512	0.262	0.262	0.000	0.000	0.000	0.000
30	A	60	ALA	0	0.008	-0.004	3.308	-0.688	-0.411	0.026	-0.073	-0.230	0.000
31	A	61	GLN	0	0.015	0.017	5.102	0.247	0.267	-0.001	-0.001	-0.018	0.000
32	A	62	ALA	0	-0.026	-0.021	6.941	-0.105	-0.105	0.000	0.000	0.000	0.000
33	A	63	TRP	0	0.039	0.015	8.823	0.013	0.013	0.000	0.000	0.000	0.000
34	A	64	ILE	0	-0.004	-0.013	11.530	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	65	ASP	-1	-0.695	-0.800	14.216	-0.200	-0.200	0.000	0.000	0.000	0.000
36	A	66	ASP	-1	-0.755	-0.881	16.720	-0.067	-0.067	0.000	0.000	0.000	0.000
37	A	67	GLY	0	-0.066	-0.032	17.962	0.014	0.014	0.000	0.000	0.000	0.000
38	A	68	ARG	1	0.862	0.924	18.590	0.069	0.069	0.000	0.000	0.000	0.000
39	A	69	GLN	0	-0.044	-0.031	14.370	-0.061	-0.061	0.000	0.000	0.000	0.000
40	A	70	ASP	-1	-0.884	-0.940	17.660	-0.179	-0.179	0.000	0.000	0.000	0.000
41	A	71	VAL	0	0.013	0.013	20.357	0.008	0.008	0.000	0.000	0.000	0.000
42	A	72	PRO	0	0.002	0.004	19.420	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	73	PRO	0	0.007	-0.005	15.790	0.016	0.016	0.000	0.000	0.000	0.000
44	A	74	GLU	-1	-0.893	-0.952	18.582	-0.099	-0.099	0.000	0.000	0.000	0.000
45	A	75	GLU	-1	-0.926	-0.965	21.164	-0.107	-0.107	0.000	0.000	0.000	0.000
46	A	76	LEU	0	-0.094	-0.035	18.636	0.009	0.009	0.000	0.000	0.000	0.000
47	A	77	GLN	0	-0.081	-0.041	22.703	0.020	0.020	0.000	0.000	0.000	0.000
48	A	78	VAL	0	0.018	0.023	18.034	0.012	0.012	0.000	0.000	0.000	0.000
49	A	79	PRO	0	-0.015	0.003	21.500	0.001	0.001	0.000	0.000	0.000	0.000
50	A	80	PHE	0	-0.035	-0.035	17.408	0.020	0.020	0.000	0.000	0.000	0.000
51	A	81	SER	0	0.016	0.022	16.899	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	82	VAL	0	0.001	-0.014	10.283	0.030	0.030	0.000	0.000	0.000	0.000
53	A	83	THR	0	-0.043	0.010	13.347	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	84	PRO	0	0.020	-0.012	10.551	0.057	0.057	0.000	0.000	0.000	0.000
55	A	85	ALA	0	0.082	0.028	10.882	0.007	0.007	0.000	0.000	0.000	0.000
56	A	86	VAL	0	-0.004	-0.010	9.221	-0.075	-0.075	0.000	0.000	0.000	0.000
57	A	87	THR	0	-0.039	-0.013	6.539	0.093	0.093	0.000	0.000	0.000	0.000
58	A	88	ARG	1	0.893	0.938	7.698	0.071	0.071	0.000	0.000	0.000	0.000
59	A	89	VAL	0	-0.013	-0.004	4.047	0.032	0.186	0.000	-0.022	-0.132	0.000
60	A	90	GLU	-1	-0.768	-0.872	7.061	-0.363	-0.363	0.000	0.000	0.000	0.000
61	A	91	PRO	0	-0.017	0.000	8.158	0.036	0.036	0.000	0.000	0.000	0.000
62	A	92	ASN	0	-0.039	-0.022	9.211	0.133	0.133	0.000	0.000	0.000	0.000
63	A	93	GLY	0	0.051	0.042	8.418	0.110	0.110	0.000	0.000	0.000	0.000
64	A	94	GLY	0	-0.018	-0.027	6.427	0.337	0.337	0.000	0.000	0.000	0.000
65	A	95	ALA	0	-0.023	0.009	6.446	-0.265	-0.265	0.000	0.000	0.000	0.000
66	A	96	VAL	0	-0.037	-0.033	7.413	0.262	0.262	0.000	0.000	0.000	0.000
67	A	97	LEU	0	0.017	0.032	6.316	-0.112	-0.112	0.000	0.000	0.000	0.000
68	A	98	ARG	1	0.887	0.921	9.882	-0.139	-0.139	0.000	0.000	0.000	0.000
69	A	99	ILE	0	0.010	0.008	11.257	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	100	ALA	0	0.010	0.003	14.948	0.023	0.023	0.000	0.000	0.000	0.000
71	A	101	TYR	0	0.027	0.022	18.769	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	102	LEU	0	0.007	0.009	21.720	0.004	0.004	0.000	0.000	0.000	0.000
73	A	103	LYS	1	0.905	0.938	24.443	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	104	ALA	0	0.041	0.037	26.292	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	105	PRO	0	-0.055	-0.037	28.190	0.008	0.008	0.000	0.000	0.000	0.000
76	A	106	LEU	0	0.024	0.007	23.853	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	107	PRO	0	0.003	0.001	27.038	0.003	0.003	0.000	0.000	0.000	0.000
78	A	108	THR	0	0.024	0.012	28.551	0.005	0.005	0.000	0.000	0.000	0.000
79	A	109	ASP	-1	-0.829	-0.891	31.071	0.039	0.039	0.000	0.000	0.000	0.000
80	A	110	ARG	1	0.851	0.894	27.865	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	111	GLU	-1	-0.768	-0.875	22.735	0.112	0.112	0.000	0.000	0.000	0.000
82	A	112	SER	0	-0.053	-0.033	23.409	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	113	LEU	0	-0.040	-0.016	17.003	0.013	0.013	0.000	0.000	0.000	0.000
84	A	114	PHE	0	0.023	0.017	17.137	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	115	TRP	0	-0.015	-0.023	12.993	0.016	0.016	0.000	0.000	0.000	0.000
86	A	116	LEU	0	0.029	0.024	8.613	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	117	ASN	0	-0.060	-0.029	8.377	-0.089	-0.089	0.000	0.000	0.000	0.000
88	A	118	ILE	0	0.019	-0.002	2.640	-0.642	0.019	0.519	-0.175	-1.006	0.000
89	A	119	LEU	0	-0.013	-0.007	5.067	-0.404	-0.305	-0.001	-0.003	-0.094	0.000
90	A	120	GLU	-1	-0.875	-0.942	2.832	-8.761	-5.938	0.340	-1.278	-1.885	-0.011
91	A	121	VAL	0	-0.015	-0.033	4.899	0.235	0.274	-0.001	-0.006	-0.032	0.000
92	A	122	PRO	0	0.008	-0.002	7.020	0.211	0.211	0.000	0.000	0.000	0.000
93	A	123	PRO	0	-0.014	0.000	8.746	0.150	0.150	0.000	0.000	0.000	0.000
94	A	124	ARG	1	0.910	0.967	12.513	0.706	0.706	0.000	0.000	0.000	0.000
95	A	134	PHE	0	0.008	-0.011	12.307	0.006	0.006	0.000	0.000	0.000	0.000
96	A	135	SER	0	0.021	0.012	8.823	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	136	PHE	0	-0.006	0.012	4.746	0.176	0.276	-0.001	-0.003	-0.096	0.000
98	A	137	ARG	1	0.855	0.915	5.769	0.310	0.310	0.000	0.000	0.000	0.000
99	A	138	SER	0	0.026	0.026	2.170	-0.546	0.091	0.698	-0.409	-0.926	0.002
100	A	139	ARG	1	0.776	0.850	5.396	0.269	0.316	-0.001	-0.001	-0.045	0.000
101	A	140	PHE	0	-0.020	-0.006	4.029	-0.087	0.129	-0.001	-0.043	-0.172	0.000
102	A	141	LYS	1	0.861	0.903	9.864	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	142	LEU	0	0.014	0.007	13.435	0.051	0.051	0.000	0.000	0.000	0.000
104	A	143	PHE	0	0.002	-0.009	15.447	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	144	PHE	0	0.047	0.031	18.979	0.020	0.020	0.000	0.000	0.000	0.000
106	A	145	ARG	1	0.750	0.823	21.381	-0.173	-0.173	0.000	0.000	0.000	0.000
107	A	146	PRO	0	0.026	0.024	24.217	0.009	0.009	0.000	0.000	0.000	0.000
108	A	147	SER	0	0.071	0.029	27.807	0.003	0.003	0.000	0.000	0.000	0.000
109	A	148	GLN	0	-0.028	-0.018	28.865	0.012	0.012	0.000	0.000	0.000	0.000
110	A	149	LEU	0	-0.051	-0.007	27.223	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	150	LYS	1	0.907	0.940	27.722	-0.103	-0.103	0.000	0.000	0.000	0.000
112	A	151	SER	0	0.001	-0.015	28.831	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	152	VAL	0	0.041	0.029	22.722	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	153	ASP	-1	-0.899	-0.947	24.691	0.172	0.172	0.000	0.000	0.000	0.000
115	A	154	SER	0	-0.063	-0.043	26.264	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	155	ALA	0	-0.034	-0.003	26.190	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	156	ALA	0	0.049	0.011	25.169	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	157	GLY	0	-0.012	0.005	27.225	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	158	LYS	1	0.937	0.970	30.585	-0.084	-0.084	0.000	0.000	0.000	0.000
120	A	159	LEU	0	-0.032	0.013	26.591	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	160	GLN	0	-0.016	0.006	31.269	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	161	TRP	0	0.064	0.018	27.293	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	162	LYS	1	0.891	0.963	34.490	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	163	PHE	0	0.065	0.022	35.736	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	164	LEU	0	-0.086	-0.049	35.479	0.000	0.000	0.000	0.000	0.000	0.000
126	A	165	GLU	-1	-0.869	-0.900	37.393	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	174	DVA	0	0.017	0.026	32.850	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	175	VAL	0	-0.001	-0.011	31.485	0.003	0.003	0.000	0.000	0.000	0.000
129	A	176	GLN	0	-0.029	-0.032	31.706	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	177	VAL	0	-0.029	0.006	27.742	0.005	0.005	0.000	0.000	0.000	0.000
131	A	178	ASN	0	0.015	-0.022	31.229	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	179	ASN	0	0.021	0.007	27.024	0.012	0.012	0.000	0.000	0.000	0.000
133	A	180	PRO	0	-0.012	0.018	30.542	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	181	THR	0	-0.059	-0.061	28.970	0.007	0.007	0.000	0.000	0.000	0.000
135	A	182	PRO	0	0.044	0.024	29.543	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	183	TYR	0	0.051	0.016	24.809	0.004	0.004	0.000	0.000	0.000	0.000
137	A	184	TYR	0	0.010	-0.010	21.226	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	185	VAL	0	0.009	0.010	22.398	0.017	0.017	0.000	0.000	0.000	0.000
139	A	186	SER	0	-0.002	-0.006	17.478	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	187	PHE	0	0.026	0.006	19.592	0.022	0.022	0.000	0.000	0.000	0.000
141	A	188	ALA	0	-0.036	-0.027	17.787	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	189	SER	0	-0.044	-0.039	18.755	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	190	VAL	0	0.019	0.012	22.005	0.010	0.010	0.000	0.000	0.000	0.000
144	A	191	GLU	-1	-0.918	-0.963	25.539	0.042	0.042	0.000	0.000	0.000	0.000
145	A	192	LEU	0	0.013	0.016	28.604	0.004	0.004	0.000	0.000	0.000	0.000
146	A	193	ILE	0	-0.002	-0.009	30.317	0.000	0.000	0.000	0.000	0.000	0.000
147	A	194	VAL	0	0.027	0.007	34.316	0.001	0.001	0.000	0.000	0.000	0.000
148	A	195	ASP	-1	-0.841	-0.903	38.044	0.021	0.021	0.000	0.000	0.000	0.000
149	A	196	GLY	0	-0.019	-0.005	35.664	0.000	0.000	0.000	0.000	0.000	0.000
150	A	197	ARG	1	0.849	0.912	34.636	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	198	VAL	0	0.014	0.010	28.969	0.000	0.000	0.000	0.000	0.000	0.000
152	A	199	MET	0	-0.024	0.001	30.674	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	200	SER	0	-0.005	-0.003	25.140	0.000	0.000	0.000	0.000	0.000	0.000
154	A	201	VAL	0	0.023	0.005	26.969	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	202	GLY	0	0.021	0.025	23.183	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	203	LYS	1	0.932	0.958	15.416	0.051	0.051	0.000	0.000	0.000	0.000
157	A	204	GLY	0	-0.001	-0.006	19.058	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	205	MET	0	-0.045	0.025	18.757	0.024	0.024	0.000	0.000	0.000	0.000
159	A	206	VAL	0	0.011	0.033	21.264	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	207	ALA	0	0.034	0.013	23.984	0.010	0.010	0.000	0.000	0.000	0.000
161	A	208	PRO	0	0.018	0.016	24.712	0.001	0.001	0.000	0.000	0.000	0.000
162	A	209	PHE	0	-0.053	-0.013	27.856	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	210	SER	0	-0.007	0.009	28.359	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	211	THR	0	-0.032	-0.033	30.400	0.006	0.006	0.000	0.000	0.000	0.000
165	A	212	LYS	1	0.870	0.930	23.617	0.013	0.013	0.000	0.000	0.000	0.000
166	A	213	GLU	-1	-0.782	-0.864	28.532	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	214	PHE	0	-0.036	-0.024	24.280	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	215	ASP	-1	-0.877	-0.948	28.701	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	216	TRP	0	0.031	0.000	29.690	0.000	0.000	0.000	0.000	0.000	0.000
170	A	217	GLN	0	0.015	-0.006	32.106	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	218	GLY	0	0.006	0.004	34.445	0.001	0.001	0.000	0.000	0.000	0.000
172	A	219	ASN	0	-0.043	-0.037	35.909	0.003	0.003	0.000	0.000	0.000	0.000
173	A	220	PRO	0	-0.034	0.008	35.550	0.001	0.001	0.000	0.000	0.000	0.000
174	A	221	LYS	1	0.893	0.921	38.702	0.011	0.011	0.000	0.000	0.000	0.000
175	A	222	ASN	0	-0.057	-0.028	41.705	0.000	0.000	0.000	0.000	0.000	0.000
176	A	223	MET	0	-0.009	0.014	39.502	0.002	0.002	0.000	0.000	0.000	0.000
177	A	224	GLU	-1	-0.873	-0.947	38.650	0.012	0.012	0.000	0.000	0.000	0.000
178	A	225	ALA	0	0.020	0.021	41.359	0.001	0.001	0.000	0.000	0.000	0.000
179	A	226	ALA	0	-0.063	-0.027	36.447	0.003	0.003	0.000	0.000	0.000	0.000
180	A	227	SER	0	-0.012	-0.003	33.952	0.002	0.002	0.000	0.000	0.000	0.000
181	A	228	VAL	0	-0.019	-0.017	29.940	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	229	ARG	1	0.853	0.893	27.485	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	230	TYR	0	-0.016	-0.030	25.403	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	231	GLU	-1	-0.806	-0.868	21.123	0.157	0.157	0.000	0.000	0.000	0.000
185	A	232	VAL	0	-0.016	-0.022	21.141	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	233	ILE	0	-0.049	-0.027	14.740	0.017	0.017	0.000	0.000	0.000	0.000
187	A	234	ASN	0	0.022	0.009	17.935	0.018	0.018	0.000	0.000	0.000	0.000
188	A	235	ASP	-1	-0.719	-0.850	16.850	0.233	0.233	0.000	0.000	0.000	0.000
189	A	236	TYR	0	-0.012	-0.010	15.211	0.028	0.028	0.000	0.000	0.000	0.000
190	A	237	GLY	0	-0.056	-0.018	12.828	0.099	0.099	0.000	0.000	0.000	0.000
191	A	238	GLY	0	-0.005	0.010	13.861	0.005	0.005	0.000	0.000	0.000	0.000
192	A	239	ARG	1	0.871	0.906	16.527	-0.239	-0.239	0.000	0.000	0.000	0.000
193	A	240	ASN	0	0.014	0.014	19.103	0.018	0.018	0.000	0.000	0.000	0.000
194	A	241	THR	0	-0.026	-0.018	22.881	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	242	HIS	0	0.048	0.021	25.589	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	243	ASP	-1	-0.737	-0.812	29.058	0.067	0.067	0.000	0.000	0.000	0.000
197	A	244	ARG	1	0.767	0.869	31.597	-0.069	-0.069	0.000	0.000	0.000	0.000
198	A	245	ALA	0	0.080	0.051	34.703	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	246	LEU	0	-0.036	-0.002	33.964	0.001	0.001	0.000	0.000	0.000	0.000
200	A	247	GLY	0	0.020	0.003	37.598	-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:31:ILE)