FMO DATABASE

FMODB ID: R9JM8

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	OptH
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	-2081778.093432
FMO2-HF: Nuclear repulsion	2006423.921481
FMO2-HF: Total energy	-75354.171951
FMO2-MP2: Total energy	-75572.647115

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.
-7.413	-0.974	0.416	-1.688	-5.166	0.003

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 : 0.060 / 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	133	THR	0	-0.071	-0.026	2.926	-1.388	1.027	0.085	-0.495	-2.005	0.009
4	A	134	LEU	0	0.080	0.065	4.507	-0.541	-0.284	-0.001	-0.019	-0.237	0.000
5	A	135	TRP	0	-0.009	-0.020	7.013	0.336	0.336	0.000	0.000	0.000	0.000
6	A	136	THR	0	0.080	0.061	9.886	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	137	GLY	0	-0.063	-0.025	11.566	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	138	ILE	0	0.024	-0.010	12.506	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	139	ASN	0	-0.052	-0.016	14.796	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	140	PRO	0	0.003	0.024	16.435	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	141	PRO	0	0.013	-0.004	18.156	0.007	0.007	0.000	0.000	0.000	0.000
12	A	142	PRO	0	0.009	-0.018	20.881	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	143	ASN	0	0.019	0.025	18.262	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	144	CYS	0	0.023	0.016	21.335	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	145	GLN	0	0.015	0.024	23.584	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	146	ILE	0	-0.009	-0.008	26.401	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	147	VAL	0	0.006	0.014	28.315	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	148	GLU	-1	-0.956	-0.972	31.074	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	149	ASN	0	-0.052	-0.039	32.127	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	150	THR	0	-0.049	-0.012	30.403	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	151	ASN	0	0.055	0.037	31.180	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	152	THR	0	-0.074	-0.051	29.421	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	153	ASN	0	0.008	-0.013	23.852	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	154	ASP	-1	-0.770	-0.895	27.139	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	155	GLY	0	0.103	0.016	25.692	0.006	0.006	0.000	0.000	0.000	0.000
26	A	156	LYS	1	0.810	0.915	20.815	-0.097	-0.097	0.000	0.000	0.000	0.000
27	A	157	LEU	0	0.032	0.002	18.105	0.011	0.011	0.000	0.000	0.000	0.000
28	A	158	THR	0	-0.060	-0.032	15.298	0.014	0.014	0.000	0.000	0.000	0.000
29	A	159	LEU	0	0.054	0.018	13.540	0.002	0.002	0.000	0.000	0.000	0.000
30	A	160	VAL	0	-0.050	-0.043	9.834	0.013	0.013	0.000	0.000	0.000	0.000
31	A	161	LEU	0	0.018	0.008	8.915	0.023	0.023	0.000	0.000	0.000	0.000
32	A	162	VAL	0	-0.015	-0.025	6.850	0.006	0.006	0.000	0.000	0.000	0.000
33	A	163	LYS	1	0.896	0.966	4.397	0.552	0.704	-0.001	-0.010	-0.140	0.000
34	A	164	ASN	0	-0.063	-0.026	6.260	0.289	0.289	0.000	0.000	0.000	0.000
35	A	165	GLY	0	0.055	0.030	8.469	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	166	GLY	0	0.022	0.002	9.803	-0.110	-0.110	0.000	0.000	0.000	0.000
37	A	167	LEU	0	-0.006	-0.001	11.815	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	168	VAL	0	0.009	0.009	9.217	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	169	ASN	0	-0.047	-0.021	10.414	0.086	0.086	0.000	0.000	0.000	0.000
40	A	170	GLY	0	0.066	0.007	11.602	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	171	TYR	0	-0.031	-0.027	14.200	0.041	0.041	0.000	0.000	0.000	0.000
42	A	172	VAL	0	0.017	0.011	15.655	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	173	SER	0	-0.059	-0.015	18.403	0.009	0.009	0.000	0.000	0.000	0.000
44	A	174	LEU	0	0.043	0.029	20.399	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	175	VAL	0	-0.017	-0.010	23.081	0.008	0.008	0.000	0.000	0.000	0.000
46	A	176	GLY	0	0.069	0.043	25.287	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	177	VAL	0	-0.093	-0.014	26.086	0.007	0.007	0.000	0.000	0.000	0.000
48	A	178	SER	0	0.045	0.013	29.127	0.002	0.002	0.000	0.000	0.000	0.000
49	A	179	ASP	-1	-0.874	-0.946	32.367	0.007	0.007	0.000	0.000	0.000	0.000
50	A	180	THR	0	-0.021	-0.004	34.484	0.000	0.000	0.000	0.000	0.000	0.000
51	A	181	VAL	0	-0.011	0.002	29.494	0.000	0.000	0.000	0.000	0.000	0.000
52	A	182	ASN	0	0.018	-0.011	31.679	0.005	0.005	0.000	0.000	0.000	0.000
53	A	183	GLN	0	-0.064	-0.006	33.840	0.004	0.004	0.000	0.000	0.000	0.000
54	A	184	MET	0	0.001	-0.002	33.654	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	185	PHE	0	-0.041	-0.027	30.992	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	186	THR	0	0.063	0.029	36.423	0.003	0.003	0.000	0.000	0.000	0.000
57	A	187	GLN	0	-0.024	-0.002	39.058	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	188	LYS	1	0.931	0.966	39.175	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	189	THR	0	-0.050	-0.054	38.105	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	190	ALA	0	0.002	0.017	34.164	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	191	ASN	0	0.046	0.015	31.526	0.003	0.003	0.000	0.000	0.000	0.000
62	A	192	ILE	0	-0.012	0.015	27.302	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	193	GLN	0	0.026	0.008	26.371	0.007	0.007	0.000	0.000	0.000	0.000
64	A	194	LEU	0	-0.028	-0.008	22.351	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	195	ARG	1	0.851	0.904	22.249	0.079	0.079	0.000	0.000	0.000	0.000
66	A	196	LEU	0	-0.005	-0.006	15.929	0.000	0.000	0.000	0.000	0.000	0.000
67	A	197	TYR	0	0.030	0.006	18.629	0.000	0.000	0.000	0.000	0.000	0.000
68	A	198	PHE	0	0.031	-0.028	13.327	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	199	ASP	-1	-0.695	-0.827	14.397	-0.445	-0.445	0.000	0.000	0.000	0.000
70	A	200	SER	0	0.013	-0.033	14.597	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	201	SER	0	-0.072	-0.044	11.980	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	202	GLY	0	-0.010	-0.031	10.054	-0.105	-0.105	0.000	0.000	0.000	0.000
73	A	203	ASN	0	0.005	-0.008	10.825	-0.121	-0.121	0.000	0.000	0.000	0.000
74	A	204	LEU	0	-0.049	-0.005	12.913	0.046	0.046	0.000	0.000	0.000	0.000
75	A	205	LEU	0	-0.025	0.010	15.341	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	206	THR	0	-0.029	-0.031	18.332	0.017	0.017	0.000	0.000	0.000	0.000
77	A	207	GLU	-1	-0.975	-0.977	20.335	-0.098	-0.098	0.000	0.000	0.000	0.000
78	A	208	GLU	-1	-0.829	-0.927	22.275	-0.166	-0.166	0.000	0.000	0.000	0.000
79	A	209	SER	0	-0.054	-0.003	19.839	0.002	0.002	0.000	0.000	0.000	0.000
80	A	210	ASP	-1	-0.753	-0.854	22.094	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	211	LEU	0	-0.066	-0.028	16.435	0.014	0.014	0.000	0.000	0.000	0.000
82	A	212	LYS	1	0.857	0.924	20.091	0.080	0.080	0.000	0.000	0.000	0.000
83	A	213	ILE	0	-0.043	-0.024	16.016	0.006	0.006	0.000	0.000	0.000	0.000
84	A	214	PRO	0	0.017	0.007	13.719	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	215	LEU	0	0.008	0.018	10.304	0.049	0.049	0.000	0.000	0.000	0.000
86	A	216	LYS	1	0.970	0.974	8.738	-0.062	-0.062	0.000	0.000	0.000	0.000
87	A	217	ASN	0	0.140	0.087	3.495	0.277	0.658	0.012	-0.077	-0.316	0.000
88	A	218	LYS	1	0.924	0.971	4.348	-1.738	-1.532	-0.001	-0.021	-0.184	0.000
89	A	219	SER	0	0.001	-0.024	3.107	-1.568	0.317	0.184	-0.739	-1.330	-0.007
90	A	220	SER	0	-0.040	0.010	5.368	-0.265	-0.254	-0.001	-0.003	-0.007	0.000
91	A	221	THR	0	-0.034	-0.022	9.157	0.077	0.077	0.000	0.000	0.000	0.000
92	A	222	ALA	0	-0.046	-0.014	10.437	-0.065	-0.065	0.000	0.000	0.000	0.000
93	A	223	THR	0	-0.004	-0.041	7.166	0.091	0.091	0.000	0.000	0.000	0.000
94	A	224	SER	0	-0.020	-0.006	3.941	0.095	0.204	0.000	-0.015	-0.094	0.000
95	A	225	GLU	-1	-0.877	-0.936	6.110	-0.570	-0.570	0.000	0.000	0.000	0.000
96	A	226	THR	0	-0.061	-0.036	6.117	-0.139	-0.139	0.000	0.000	0.000	0.000
97	A	227	VAL	0	0.047	0.011	7.335	-0.129	-0.129	0.000	0.000	0.000	0.000
98	A	228	ALA	0	-0.054	-0.017	5.177	0.093	0.093	0.000	0.000	0.000	0.000
99	A	229	SER	0	0.048	0.017	7.335	0.009	0.009	0.000	0.000	0.000	0.000
100	A	230	SER	0	0.003	0.011	5.861	-0.493	-0.493	0.000	0.000	0.000	0.000
101	A	231	LYS	1	0.963	0.974	6.951	0.718	0.718	0.000	0.000	0.000	0.000
102	A	232	ALA	0	0.041	0.045	4.694	0.069	0.118	-0.001	-0.001	-0.047	0.000
103	A	233	PHE	0	-0.043	-0.013	2.933	-0.711	0.263	0.140	-0.308	-0.806	0.001
104	A	234	MET	0	-0.064	0.029	7.845	0.188	0.188	0.000	0.000	0.000	0.000
105	A	235	PRO	0	-0.018	-0.010	11.174	0.003	0.003	0.000	0.000	0.000	0.000
106	A	236	SER	0	0.069	0.024	14.144	0.020	0.020	0.000	0.000	0.000	0.000
107	A	237	THR	0	-0.063	-0.028	15.670	0.046	0.046	0.000	0.000	0.000	0.000
108	A	238	THR	0	0.010	0.009	18.630	0.020	0.020	0.000	0.000	0.000	0.000
109	A	239	ALA	0	-0.054	-0.024	19.242	0.022	0.022	0.000	0.000	0.000	0.000
110	A	240	TYR	0	-0.016	0.000	16.586	0.023	0.023	0.000	0.000	0.000	0.000
111	A	241	PRO	0	0.011	0.002	20.938	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	242	PHE	0	0.053	0.039	19.904	0.009	0.009	0.000	0.000	0.000	0.000
113	A	243	ASN	0	-0.024	-0.030	24.717	0.014	0.014	0.000	0.000	0.000	0.000
114	A	244	THR	0	-0.033	0.000	28.162	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	245	THR	0	0.113	0.072	30.517	0.002	0.002	0.000	0.000	0.000	0.000
116	A	246	THR	0	-0.141	-0.077	31.942	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	247	ARG	1	0.874	0.903	24.853	0.100	0.100	0.000	0.000	0.000	0.000
118	A	248	ASP	-1	-0.931	-0.972	29.207	-0.063	-0.063	0.000	0.000	0.000	0.000
119	A	249	SER	0	0.030	0.040	27.902	0.006	0.006	0.000	0.000	0.000	0.000
120	A	250	GLU	-1	-0.917	-0.927	26.973	-0.076	-0.076	0.000	0.000	0.000	0.000
121	A	251	ASN	0	-0.046	-0.037	22.496	0.014	0.014	0.000	0.000	0.000	0.000
122	A	252	TYR	0	0.084	0.033	23.404	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	253	ILE	0	-0.062	-0.026	19.381	0.010	0.010	0.000	0.000	0.000	0.000
124	A	254	HIS	0	0.040	0.011	23.444	0.006	0.006	0.000	0.000	0.000	0.000
125	A	255	GLY	0	-0.008	-0.003	25.931	0.006	0.006	0.000	0.000	0.000	0.000
126	A	256	ILE	0	0.004	0.005	26.919	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	257	CYS	0	-0.073	-0.001	25.540	0.009	0.009	0.000	0.000	0.000	0.000
128	A	258	TYR	0	0.027	-0.035	27.570	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	259	TYR	0	0.073	0.053	28.709	0.004	0.004	0.000	0.000	0.000	0.000
130	A	260	MET	0	-0.038	-0.018	30.764	0.000	0.000	0.000	0.000	0.000	0.000
131	A	261	THR	0	-0.017	-0.015	32.866	0.000	0.000	0.000	0.000	0.000	0.000
132	A	262	SER	0	0.005	0.000	35.559	0.005	0.005	0.000	0.000	0.000	0.000
133	A	263	TYR	0	-0.028	-0.003	36.540	0.004	0.004	0.000	0.000	0.000	0.000
134	A	264	ASP	-1	-0.815	-0.910	39.430	0.055	0.055	0.000	0.000	0.000	0.000
135	A	265	ARG	1	0.879	0.922	34.329	-0.073	-0.073	0.000	0.000	0.000	0.000
136	A	266	SER	0	0.012	0.022	35.982	0.006	0.006	0.000	0.000	0.000	0.000
137	A	267	LEU	0	-0.015	-0.015	32.114	0.001	0.001	0.000	0.000	0.000	0.000
138	A	268	PHE	0	0.031	0.008	34.258	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	269	PRO	0	-0.015	-0.016	32.801	0.003	0.003	0.000	0.000	0.000	0.000
140	A	270	LEU	0	-0.038	0.000	29.254	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	271	ASN	0	-0.018	-0.005	29.573	0.004	0.004	0.000	0.000	0.000	0.000
142	A	272	ILE	0	0.008	0.015	22.558	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	273	SER	0	-0.010	-0.017	25.084	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	274	ILE	0	-0.029	-0.026	18.755	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	275	MET	0	-0.050	-0.015	22.166	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	276	LEU	0	-0.014	0.001	16.989	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	277	ASN	0	-0.030	-0.022	17.450	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	278	SER	0	0.010	0.018	20.725	0.009	0.009	0.000	0.000	0.000	0.000
149	A	279	ARG	1	0.975	0.942	24.179	0.096	0.096	0.000	0.000	0.000	0.000
150	A	280	MET	0	0.000	0.003	21.285	0.003	0.003	0.000	0.000	0.000	0.000
151	A	281	ILE	0	-0.052	0.006	24.389	0.006	0.006	0.000	0.000	0.000	0.000
152	A	282	SER	0	0.028	-0.007	24.132	0.008	0.008	0.000	0.000	0.000	0.000
153	A	283	SER	0	-0.014	-0.008	24.558	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	284	ASN	0	0.000	-0.004	21.447	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	285	VAL	0	0.004	0.033	20.043	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	286	ALA	0	-0.070	-0.028	16.440	0.007	0.007	0.000	0.000	0.000	0.000
157	A	287	TYR	0	-0.020	-0.026	14.044	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	288	ALA	0	0.006	0.005	17.230	0.005	0.005	0.000	0.000	0.000	0.000
159	A	289	ILE	0	-0.017	0.013	13.772	0.005	0.005	0.000	0.000	0.000	0.000
160	A	290	GLN	0	0.010	0.001	18.394	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	291	PHE	0	-0.004	0.006	16.677	0.009	0.009	0.000	0.000	0.000	0.000
162	A	292	GLU	-1	-0.901	-0.972	22.557	-0.041	-0.041	0.000	0.000	0.000	0.000
163	A	293	TRP	0	-0.005	0.002	21.670	0.003	0.003	0.000	0.000	0.000	0.000
164	A	294	ASN	0	0.052	0.016	28.135	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	295	LEU	0	-0.035	-0.012	31.815	0.005	0.005	0.000	0.000	0.000	0.000
166	A	296	ASN	0	-0.027	-0.026	34.670	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	297	ALA	0	0.014	0.015	37.990	0.001	0.001	0.000	0.000	0.000	0.000
168	A	298	SER	0	-0.036	-0.042	40.253	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	299	GLU	-1	-0.925	-0.949	42.921	0.020	0.020	0.000	0.000	0.000	0.000
170	A	300	SER	0	-0.042	-0.009	37.629	0.003	0.003	0.000	0.000	0.000	0.000
171	A	301	PRO	0	-0.053	-0.045	36.734	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	302	GLU	-1	-0.963	-0.950	39.304	0.019	0.019	0.000	0.000	0.000	0.000
173	A	303	SER	0	-0.010	-0.002	40.624	0.002	0.002	0.000	0.000	0.000	0.000
174	A	304	ASN	0	0.021	-0.013	37.771	0.000	0.000	0.000	0.000	0.000	0.000
175	A	305	ILE	0	0.003	0.017	35.421	0.002	0.002	0.000	0.000	0.000	0.000
176	A	306	ALA	0	0.005	0.000	34.411	0.005	0.005	0.000	0.000	0.000	0.000
177	A	307	THR	0	-0.031	-0.005	28.904	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	308	LEU	0	0.000	0.010	27.953	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	309	THR	0	-0.033	-0.053	25.472	0.005	0.005	0.000	0.000	0.000	0.000
180	A	310	THR	0	0.017	0.032	23.901	0.001	0.001	0.000	0.000	0.000	0.000
181	A	311	SER	0	-0.001	0.014	24.654	0.008	0.008	0.000	0.000	0.000	0.000
182	A	312	PRO	0	-0.047	-0.051	19.695	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	313	PHE	0	0.035	0.033	20.849	0.003	0.003	0.000	0.000	0.000	0.000
184	A	314	PHE	0	-0.008	-0.018	18.165	0.007	0.007	0.000	0.000	0.000	0.000
185	A	315	PHE	0	0.020	0.044	15.087	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	316	SER	0	-0.030	-0.041	14.964	0.043	0.043	0.000	0.000	0.000	0.000
187	A	317	TYR	0	-0.027	0.002	11.434	0.036	0.036	0.000	0.000	0.000	0.000
188	A	318	ILE	0	0.023	-0.014	13.912	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	319	THR	0	-0.050	-0.052	8.796	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	320	GLU	-1	-0.823	-0.928	11.247	-0.309	-0.309	0.000	0.000	0.000	0.000
191	A	321	ASP	-1	-0.961	-0.958	10.707	-0.416	-0.416	0.000	0.000	0.000	0.000
192	A	322	ASP	-1	-1.025	-1.019	7.992	-0.950	-0.950	0.000	0.000	0.000	0.000

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