FMO DATABASE

FMODB ID: K9683

Calculation Name: 3BQ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BQ4

Chain ID: A

ChEMBL ID:

UniProt ID: Q7T925

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2081469.09447
FMO2-HF: Nuclear repulsion	2006111.670197
FMO2-HF: Total energy	-75357.424273
FMO2-MP2: Total energy	-75575.535754

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:131:ILE)

Summations of interaction energy for fragment #1(A:131: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.
-7.282	-1.206	0.693	-2.565	-4.204	-0.006

Interaction energy analysis for fragmet #1(A:131:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.015

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	133	THR	0	-0.089	-0.056	3.549	-1.681	1.080	0.013	-1.386	-1.388	0.004
4	A	134	LEU	0	0.048	0.043	4.950	-0.648	-0.525	-0.001	-0.011	-0.111	0.000
5	A	135	TRP	0	0.019	-0.013	7.547	0.359	0.359	0.000	0.000	0.000	0.000
6	A	136	THR	0	0.067	0.035	10.520	-0.068	-0.068	0.000	0.000	0.000	0.000
7	A	137	GLY	0	-0.073	-0.026	11.708	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	138	ILE	0	0.032	-0.006	12.607	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	139	ASN	0	-0.006	0.003	15.128	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	140	PRO	0	0.019	0.043	16.762	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	141	PRO	0	0.050	0.012	18.489	0.007	0.007	0.000	0.000	0.000	0.000
12	A	142	PRO	0	0.010	-0.010	21.386	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	143	ASN	0	-0.007	0.000	18.375	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	144	CYS	0	-0.033	-0.004	21.615	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	145	GLN	0	0.017	0.003	23.924	0.000	0.000	0.000	0.000	0.000	0.000
16	A	146	ILE	0	0.004	-0.015	26.644	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	147	VAL	0	-0.011	0.003	28.631	0.001	0.001	0.000	0.000	0.000	0.000
18	A	148	GLU	-1	-0.917	-0.955	31.628	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	149	ASN	0	-0.063	-0.037	32.787	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	150	THR	0	-0.061	-0.037	30.990	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	151	ASN	0	0.007	0.007	31.377	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	152	THR	0	-0.046	-0.030	29.689	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	153	ASN	0	-0.014	-0.008	23.955	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	154	ASP	-1	-0.783	-0.870	27.466	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	155	GLY	0	0.061	0.020	26.469	0.009	0.009	0.000	0.000	0.000	0.000
26	A	156	LYS	1	0.810	0.899	21.650	-0.060	-0.060	0.000	0.000	0.000	0.000
27	A	157	LEU	0	0.039	0.028	18.707	0.015	0.015	0.000	0.000	0.000	0.000
28	A	158	THR	0	-0.042	-0.018	16.179	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	159	LEU	0	0.033	0.011	14.281	0.012	0.012	0.000	0.000	0.000	0.000
30	A	160	VAL	0	-0.048	-0.034	10.237	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	161	LEU	0	0.042	0.037	9.695	0.033	0.033	0.000	0.000	0.000	0.000
32	A	162	VAL	0	-0.014	-0.026	7.930	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	163	LYS	1	0.882	0.961	5.195	0.403	0.403	0.000	0.000	0.000	0.000
34	A	164	ASN	0	-0.054	-0.032	6.979	0.347	0.347	0.000	0.000	0.000	0.000
35	A	165	GLY	0	0.066	0.035	9.030	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	166	GLY	0	0.026	0.007	10.353	-0.097	-0.097	0.000	0.000	0.000	0.000
37	A	167	LEU	0	-0.019	-0.011	12.126	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	168	VAL	0	-0.005	0.008	9.392	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	169	ASN	0	-0.025	-0.014	11.292	0.081	0.081	0.000	0.000	0.000	0.000
40	A	170	GLY	0	0.035	0.013	12.244	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	171	TYR	0	-0.027	-0.015	14.759	0.030	0.030	0.000	0.000	0.000	0.000
42	A	172	VAL	0	0.014	0.002	16.159	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	173	SER	0	0.002	0.001	18.877	0.012	0.012	0.000	0.000	0.000	0.000
44	A	174	LEU	0	0.018	0.018	20.918	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	175	VAL	0	-0.019	-0.008	23.658	0.008	0.008	0.000	0.000	0.000	0.000
46	A	176	GLY	0	0.039	0.031	25.855	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	177	VAL	0	-0.078	-0.044	26.621	0.006	0.006	0.000	0.000	0.000	0.000
48	A	178	SER	0	0.007	0.007	29.741	0.001	0.001	0.000	0.000	0.000	0.000
49	A	179	ASP	-1	-0.828	-0.918	32.822	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	180	THR	0	-0.024	-0.017	35.355	0.002	0.002	0.000	0.000	0.000	0.000
51	A	181	VAL	0	0.009	-0.002	29.807	0.001	0.001	0.000	0.000	0.000	0.000
52	A	182	ASN	0	0.000	-0.001	32.033	0.002	0.002	0.000	0.000	0.000	0.000
53	A	183	GLN	0	-0.043	-0.026	34.234	0.002	0.002	0.000	0.000	0.000	0.000
54	A	184	MET	0	-0.021	0.005	34.075	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	185	PHE	0	-0.013	-0.027	31.229	0.001	0.001	0.000	0.000	0.000	0.000
56	A	186	THR	0	-0.004	-0.022	36.648	0.004	0.004	0.000	0.000	0.000	0.000
57	A	187	GLN	0	0.045	0.025	39.448	0.000	0.000	0.000	0.000	0.000	0.000
58	A	188	LYS	1	0.834	0.918	39.425	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	189	THR	0	-0.019	-0.013	39.010	0.001	0.001	0.000	0.000	0.000	0.000
60	A	190	ALA	0	-0.015	0.000	35.190	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	191	ASN	0	-0.031	-0.020	31.870	0.007	0.007	0.000	0.000	0.000	0.000
62	A	192	ILE	0	0.019	0.018	28.456	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	193	GLN	0	-0.022	-0.017	27.025	0.006	0.006	0.000	0.000	0.000	0.000
64	A	194	LEU	0	-0.006	0.000	22.594	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	195	ARG	1	0.845	0.906	22.872	0.086	0.086	0.000	0.000	0.000	0.000
66	A	196	LEU	0	0.005	0.002	16.618	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	197	TYR	0	0.030	0.005	19.185	0.007	0.007	0.000	0.000	0.000	0.000
68	A	198	PHE	0	0.009	-0.006	13.824	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	199	ASP	-1	-0.642	-0.789	14.594	-0.465	-0.465	0.000	0.000	0.000	0.000
70	A	200	SER	0	-0.007	-0.020	15.227	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	201	SER	0	-0.076	-0.059	11.886	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	202	GLY	0	0.023	-0.010	10.763	-0.132	-0.132	0.000	0.000	0.000	0.000
73	A	203	ASN	0	-0.071	-0.052	11.217	-0.126	-0.126	0.000	0.000	0.000	0.000
74	A	204	LEU	0	-0.030	-0.015	13.249	0.046	0.046	0.000	0.000	0.000	0.000
75	A	205	LEU	0	0.012	0.009	15.818	0.003	0.003	0.000	0.000	0.000	0.000
76	A	206	THR	0	-0.010	-0.001	18.374	0.015	0.015	0.000	0.000	0.000	0.000
77	A	207	GLU	-1	-0.953	-0.957	20.772	-0.106	-0.106	0.000	0.000	0.000	0.000
78	A	208	GLU	-1	-0.801	-0.906	23.211	-0.165	-0.165	0.000	0.000	0.000	0.000
79	A	209	SER	0	-0.064	-0.035	20.409	0.007	0.007	0.000	0.000	0.000	0.000
80	A	210	ASP	-1	-0.751	-0.844	22.646	-0.078	-0.078	0.000	0.000	0.000	0.000
81	A	211	LEU	0	-0.056	-0.030	16.477	0.013	0.013	0.000	0.000	0.000	0.000
82	A	212	LYS	1	0.886	0.943	20.468	0.093	0.093	0.000	0.000	0.000	0.000
83	A	213	ILE	0	-0.052	-0.028	16.486	0.001	0.001	0.000	0.000	0.000	0.000
84	A	214	PRO	0	0.014	0.005	14.051	0.002	0.002	0.000	0.000	0.000	0.000
85	A	215	LEU	0	-0.022	0.000	10.970	0.030	0.030	0.000	0.000	0.000	0.000
86	A	216	LYS	1	0.918	0.964	9.191	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	217	ASN	0	0.064	0.038	3.542	-0.084	0.294	0.004	-0.051	-0.332	0.000
88	A	218	LYS	1	0.932	0.969	4.205	-1.244	-1.033	-0.001	-0.025	-0.185	0.000
89	A	219	SER	0	-0.004	-0.019	2.676	-1.859	0.154	0.673	-0.966	-1.720	-0.010
90	A	220	SER	0	-0.001	0.014	4.949	-0.131	-0.092	-0.001	-0.009	-0.028	0.000
91	A	221	THR	0	-0.033	-0.019	8.784	0.116	0.116	0.000	0.000	0.000	0.000
92	A	222	ALA	0	-0.004	0.010	10.480	-0.078	-0.078	0.000	0.000	0.000	0.000
93	A	223	THR	0	0.026	-0.003	7.433	0.087	0.087	0.000	0.000	0.000	0.000
94	A	224	SER	0	-0.039	-0.022	4.066	0.088	0.224	0.000	-0.014	-0.122	0.000
95	A	225	GLU	-1	-0.861	-0.910	6.044	-0.694	-0.694	0.000	0.000	0.000	0.000
96	A	226	THR	0	-0.037	-0.034	5.938	-0.145	-0.145	0.000	0.000	0.000	0.000
97	A	227	VAL	0	0.009	0.005	6.819	-0.291	-0.291	0.000	0.000	0.000	0.000
98	A	228	ALA	0	-0.023	-0.024	5.098	0.096	0.096	0.000	0.000	0.000	0.000
99	A	229	SER	0	0.019	0.019	7.213	0.105	0.105	0.000	0.000	0.000	0.000
100	A	230	SER	0	0.007	0.002	6.700	-0.328	-0.328	0.000	0.000	0.000	0.000
101	A	231	LYS	1	0.903	0.956	7.743	0.553	0.553	0.000	0.000	0.000	0.000
102	A	232	ALA	0	0.009	0.027	5.099	0.121	0.121	0.000	0.000	0.000	0.000
103	A	233	PHE	0	-0.034	-0.032	3.615	-0.179	0.236	0.006	-0.103	-0.318	0.000
104	A	234	MET	0	-0.042	0.026	8.388	0.159	0.159	0.000	0.000	0.000	0.000
105	A	235	PRO	0	-0.006	0.006	11.922	0.014	0.014	0.000	0.000	0.000	0.000
106	A	236	SER	0	-0.006	-0.035	15.012	0.002	0.002	0.000	0.000	0.000	0.000
107	A	237	THR	0	-0.022	-0.047	16.563	0.034	0.034	0.000	0.000	0.000	0.000
108	A	238	THR	0	-0.022	0.005	19.251	0.021	0.021	0.000	0.000	0.000	0.000
109	A	239	ALA	0	-0.040	-0.022	19.393	0.018	0.018	0.000	0.000	0.000	0.000
110	A	240	TYR	0	-0.022	-0.012	17.377	0.021	0.021	0.000	0.000	0.000	0.000
111	A	241	PRO	0	0.058	0.023	21.658	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	242	PHE	0	0.033	0.032	20.248	0.008	0.008	0.000	0.000	0.000	0.000
113	A	243	ASN	0	-0.070	-0.045	25.277	0.007	0.007	0.000	0.000	0.000	0.000
114	A	244	THR	0	-0.007	0.000	28.800	0.001	0.001	0.000	0.000	0.000	0.000
115	A	245	THR	0	0.039	0.019	30.822	0.001	0.001	0.000	0.000	0.000	0.000
116	A	246	THR	0	-0.120	-0.071	33.076	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	247	ARG	1	0.805	0.890	25.217	0.076	0.076	0.000	0.000	0.000	0.000
118	A	248	ASP	-1	-0.862	-0.930	29.685	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	249	SER	0	0.000	0.009	28.988	0.006	0.006	0.000	0.000	0.000	0.000
120	A	250	GLU	-1	-0.819	-0.874	27.495	-0.059	-0.059	0.000	0.000	0.000	0.000
121	A	251	ASN	0	-0.042	-0.034	23.202	0.014	0.014	0.000	0.000	0.000	0.000
122	A	252	TYR	0	0.033	-0.001	24.837	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	253	ILE	0	-0.039	-0.013	19.416	0.011	0.011	0.000	0.000	0.000	0.000
124	A	254	HIS	0	0.024	0.002	23.887	0.004	0.004	0.000	0.000	0.000	0.000
125	A	255	GLY	0	-0.015	-0.009	26.653	0.008	0.008	0.000	0.000	0.000	0.000
126	A	256	ILE	0	-0.020	-0.003	27.745	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	257	CYS	0	-0.087	-0.014	26.471	0.009	0.009	0.000	0.000	0.000	0.000
128	A	258	TYR	0	0.047	0.004	28.399	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	259	TYR	0	0.058	0.029	29.350	0.004	0.004	0.000	0.000	0.000	0.000
130	A	260	MET	0	-0.033	-0.011	31.322	0.001	0.001	0.000	0.000	0.000	0.000
131	A	261	THR	0	-0.012	-0.011	33.163	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	262	SER	0	0.017	0.012	35.770	0.004	0.004	0.000	0.000	0.000	0.000
133	A	263	TYR	0	-0.013	-0.009	36.781	0.003	0.003	0.000	0.000	0.000	0.000
134	A	264	ASP	-1	-0.809	-0.900	39.997	0.050	0.050	0.000	0.000	0.000	0.000
135	A	265	ARG	1	0.788	0.866	34.793	-0.062	-0.062	0.000	0.000	0.000	0.000
136	A	266	SER	0	0.055	0.051	36.442	0.005	0.005	0.000	0.000	0.000	0.000
137	A	267	LEU	0	-0.019	-0.014	32.327	0.002	0.002	0.000	0.000	0.000	0.000
138	A	268	PHE	0	0.051	0.031	35.176	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	269	PRO	0	-0.022	-0.008	33.232	0.003	0.003	0.000	0.000	0.000	0.000
140	A	270	LEU	0	-0.025	-0.014	30.047	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	271	ASN	0	-0.004	0.000	30.617	0.008	0.008	0.000	0.000	0.000	0.000
142	A	272	ILE	0	-0.029	-0.012	23.528	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	273	SER	0	-0.026	-0.005	25.914	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	274	ILE	0	0.016	-0.005	19.417	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	275	MET	0	-0.028	0.030	22.705	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	276	LEU	0	-0.008	-0.004	17.237	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	277	ASN	0	-0.017	-0.029	17.943	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	278	SER	0	0.013	-0.002	21.334	0.007	0.007	0.000	0.000	0.000	0.000
149	A	279	ARG	1	0.923	0.934	24.707	0.089	0.089	0.000	0.000	0.000	0.000
150	A	280	MET	0	-0.018	0.000	22.194	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	281	ILE	0	-0.028	-0.003	24.794	0.006	0.006	0.000	0.000	0.000	0.000
152	A	282	SER	0	0.027	0.000	25.115	0.009	0.009	0.000	0.000	0.000	0.000
153	A	283	SER	0	-0.003	-0.007	25.104	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	284	ASN	0	-0.055	-0.034	21.917	0.003	0.003	0.000	0.000	0.000	0.000
155	A	285	VAL	0	-0.051	-0.013	20.500	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	286	ALA	0	-0.039	-0.019	17.322	0.009	0.009	0.000	0.000	0.000	0.000
157	A	287	TYR	0	-0.022	-0.035	15.008	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	288	ALA	0	0.007	-0.005	17.682	0.004	0.004	0.000	0.000	0.000	0.000
159	A	289	ILE	0	-0.026	-0.008	14.551	0.004	0.004	0.000	0.000	0.000	0.000
160	A	290	GLN	0	-0.027	0.000	19.165	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	291	PHE	0	0.004	-0.001	17.039	0.008	0.008	0.000	0.000	0.000	0.000
162	A	292	GLU	-1	-0.790	-0.885	23.141	-0.043	-0.043	0.000	0.000	0.000	0.000
163	A	293	TRP	0	0.010	-0.011	22.457	0.004	0.004	0.000	0.000	0.000	0.000
164	A	294	ASN	0	-0.020	-0.022	28.953	0.000	0.000	0.000	0.000	0.000	0.000
165	A	295	LEU	0	0.019	0.015	32.680	0.005	0.005	0.000	0.000	0.000	0.000
166	A	296	ASN	0	0.002	-0.010	35.201	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	297	ALA	0	0.002	0.007	38.670	0.002	0.002	0.000	0.000	0.000	0.000
168	A	298	SER	0	-0.031	-0.021	40.933	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	299	GLU	-1	-0.907	-0.970	43.350	0.017	0.017	0.000	0.000	0.000	0.000
170	A	300	SER	0	0.007	0.008	38.112	0.003	0.003	0.000	0.000	0.000	0.000
171	A	301	PRO	0	-0.069	-0.042	37.635	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	302	GLU	-1	-0.843	-0.874	39.935	0.013	0.013	0.000	0.000	0.000	0.000
173	A	303	SER	0	-0.049	-0.032	40.726	0.003	0.003	0.000	0.000	0.000	0.000
174	A	304	ASN	0	-0.005	0.005	37.998	0.002	0.002	0.000	0.000	0.000	0.000
175	A	305	ILE	0	0.007	0.001	36.816	0.001	0.001	0.000	0.000	0.000	0.000
176	A	306	ALA	0	0.001	0.010	35.184	0.006	0.006	0.000	0.000	0.000	0.000
177	A	307	THR	0	-0.044	-0.032	29.798	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	308	LEU	0	0.007	0.026	28.600	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	309	THR	0	-0.019	-0.030	26.001	0.005	0.005	0.000	0.000	0.000	0.000
180	A	310	THR	0	0.008	0.021	24.529	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	311	SER	0	0.002	-0.006	25.122	0.007	0.007	0.000	0.000	0.000	0.000
182	A	312	PRO	0	-0.055	-0.037	20.335	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	313	PHE	0	0.039	0.036	21.367	0.004	0.004	0.000	0.000	0.000	0.000
184	A	314	PHE	0	-0.028	-0.025	18.751	0.010	0.010	0.000	0.000	0.000	0.000
185	A	315	PHE	0	0.038	0.032	15.924	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	316	SER	0	-0.020	-0.032	15.760	0.051	0.051	0.000	0.000	0.000	0.000
187	A	317	TYR	0	-0.026	-0.007	11.948	0.027	0.027	0.000	0.000	0.000	0.000
188	A	318	ILE	0	0.027	0.007	14.494	0.004	0.004	0.000	0.000	0.000	0.000
189	A	319	THR	0	-0.051	-0.033	10.348	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	320	GLU	-1	-0.729	-0.800	12.471	-0.230	-0.230	0.000	0.000	0.000	0.000
191	A	321	ASP	-1	-0.937	-0.957	11.604	-0.320	-0.320	0.000	0.000	0.000	0.000
192	A	322	ASP	-1	-0.977	-0.982	8.191	-0.796	-0.796	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:131:ILE)