FMO DATABASE

FMODB ID: ZYZ4N

Calculation Name: 3SFT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SFT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYN9

Base Structure: X-ray

Registration Date: 2023-03-14

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	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2067017.218744
FMO2-HF: Nuclear repulsion	1995674.472204
FMO2-HF: Total energy	-71342.74654
FMO2-MP2: Total energy	-71551.870688

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:156:VAL)

Summations of interaction energy for fragment #1(A:156:VAL)

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.
-9.523	-0.707	4.413	-4.126	-9.103	-0.021

Interaction energy analysis for fragmet #1(A:156:VAL)

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 : -0.007

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	158	GLY	0	0.025	0.009	2.959	-2.248	0.279	0.228	-1.276	-1.479	-0.003
4	A	159	LYS	1	0.862	0.912	4.215	0.036	0.113	-0.001	-0.027	-0.049	0.000
5	A	160	ILE	0	0.011	0.018	5.906	0.005	0.005	0.000	0.000	0.000	0.000
6	A	161	VAL	0	0.012	0.015	7.833	0.064	0.064	0.000	0.000	0.000	0.000
7	A	162	VAL	0	-0.014	-0.003	10.272	0.034	0.034	0.000	0.000	0.000	0.000
8	A	163	ILE	0	0.020	-0.001	12.834	0.020	0.020	0.000	0.000	0.000	0.000
9	A	164	GLY	0	0.009	0.009	16.595	0.011	0.011	0.000	0.000	0.000	0.000
10	A	165	SER	0	-0.005	-0.026	19.235	0.002	0.002	0.000	0.000	0.000	0.000
11	A	166	SER	0	0.024	0.019	22.773	0.011	0.011	0.000	0.000	0.000	0.000
12	A	167	THR	0	0.051	0.030	26.082	0.003	0.003	0.000	0.000	0.000	0.000
13	A	168	GLY	0	0.025	0.008	29.078	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	169	GLY	0	0.016	0.010	25.572	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	170	PRO	0	0.011	-0.015	25.555	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	171	ARG	1	0.921	0.976	26.785	0.124	0.124	0.000	0.000	0.000	0.000
17	A	172	SER	0	-0.009	-0.041	25.679	0.007	0.007	0.000	0.000	0.000	0.000
18	A	173	LEU	0	0.010	0.001	20.541	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	174	ASP	-1	-0.763	-0.860	23.841	-0.136	-0.136	0.000	0.000	0.000	0.000
20	A	175	MET	0	-0.073	-0.027	26.416	0.006	0.006	0.000	0.000	0.000	0.000
21	A	176	ILE	0	-0.021	-0.034	20.084	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	177	ILE	0	-0.009	-0.013	18.335	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	178	PRO	0	0.000	0.007	21.252	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	179	ASN	0	-0.066	-0.022	23.299	0.021	0.021	0.000	0.000	0.000	0.000
25	A	180	LEU	0	-0.025	-0.002	16.848	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	181	PRO	0	0.000	0.007	17.885	0.018	0.018	0.000	0.000	0.000	0.000
27	A	182	LYS	1	1.064	1.010	18.189	0.040	0.040	0.000	0.000	0.000	0.000
28	A	183	ASN	0	-0.063	-0.036	16.356	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	184	PHE	0	0.050	0.026	12.739	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	185	PRO	0	0.004	-0.005	10.696	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	186	ALA	0	-0.052	-0.012	8.445	-0.136	-0.136	0.000	0.000	0.000	0.000
32	A	187	PRO	0	-0.011	0.006	6.578	0.136	0.136	0.000	0.000	0.000	0.000
33	A	188	ILE	0	0.022	0.011	9.811	-0.097	-0.097	0.000	0.000	0.000	0.000
34	A	189	VAL	0	-0.015	-0.006	10.202	0.058	0.058	0.000	0.000	0.000	0.000
35	A	190	VAL	0	0.011	0.003	13.039	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	191	VAL	0	-0.011	-0.005	15.785	0.026	0.026	0.000	0.000	0.000	0.000
37	A	192	GLN	0	0.008	0.003	18.409	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	193	HIS	0	-0.065	-0.056	22.101	0.026	0.026	0.000	0.000	0.000	0.000
39	A	194	MET	0	-0.013	-0.015	24.793	0.005	0.005	0.000	0.000	0.000	0.000
40	A	195	PRO	0	-0.015	0.010	26.874	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	196	PRO	0	0.053	0.020	27.372	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	197	GLY	0	0.034	0.012	27.344	0.006	0.006	0.000	0.000	0.000	0.000
43	A	198	PHE	0	0.003	0.002	28.124	0.004	0.004	0.000	0.000	0.000	0.000
44	A	199	THR	0	-0.011	-0.003	22.539	0.001	0.001	0.000	0.000	0.000	0.000
45	A	200	LYS	1	1.031	1.018	23.838	0.054	0.054	0.000	0.000	0.000	0.000
46	A	201	SER	0	-0.077	-0.060	25.239	0.001	0.001	0.000	0.000	0.000	0.000
47	A	202	LEU	0	0.005	0.004	22.611	0.002	0.002	0.000	0.000	0.000	0.000
48	A	203	ALA	0	0.027	0.014	21.927	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	204	MET	0	0.016	0.005	23.086	0.004	0.004	0.000	0.000	0.000	0.000
50	A	205	ARG	1	0.794	0.887	26.173	0.121	0.121	0.000	0.000	0.000	0.000
51	A	206	LEU	0	0.008	-0.015	21.527	0.001	0.001	0.000	0.000	0.000	0.000
52	A	207	ASP	-1	-0.865	-0.916	22.189	-0.101	-0.101	0.000	0.000	0.000	0.000
53	A	208	SER	0	-0.040	-0.018	23.817	0.009	0.009	0.000	0.000	0.000	0.000
54	A	209	THR	0	-0.071	-0.032	26.395	0.002	0.002	0.000	0.000	0.000	0.000
55	A	210	SER	0	-0.017	-0.015	21.865	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	211	GLU	-1	-0.908	-0.943	21.997	-0.084	-0.084	0.000	0.000	0.000	0.000
57	A	212	LEU	0	-0.104	-0.044	15.675	0.004	0.004	0.000	0.000	0.000	0.000
58	A	213	THR	0	0.006	0.014	17.384	0.017	0.017	0.000	0.000	0.000	0.000
59	A	214	VAL	0	-0.039	-0.015	17.331	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	215	LYS	1	0.783	0.871	16.188	0.111	0.111	0.000	0.000	0.000	0.000
61	A	216	GLU	-1	-0.859	-0.930	18.215	-0.124	-0.124	0.000	0.000	0.000	0.000
62	A	217	ALA	0	-0.033	-0.013	14.421	0.011	0.011	0.000	0.000	0.000	0.000
63	A	218	GLU	-1	-0.877	-0.935	15.728	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	219	ASP	-1	-0.880	-0.963	15.151	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	220	GLY	0	-0.027	-0.012	13.125	0.026	0.026	0.000	0.000	0.000	0.000
66	A	221	GLU	-1	-0.814	-0.895	12.597	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	222	GLU	-1	-0.963	-0.990	7.845	0.426	0.426	0.000	0.000	0.000	0.000
68	A	223	VAL	0	-0.046	-0.031	6.510	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	224	LYS	1	0.931	0.961	6.634	-0.111	-0.111	0.000	0.000	0.000	0.000
70	A	225	PRO	0	0.003	-0.002	7.499	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	226	GLY	0	0.050	0.022	10.165	0.087	0.087	0.000	0.000	0.000	0.000
72	A	227	PHE	0	-0.043	-0.018	12.601	0.069	0.069	0.000	0.000	0.000	0.000
73	A	228	VAL	0	0.005	0.004	13.377	-0.069	-0.069	0.000	0.000	0.000	0.000
74	A	229	TYR	0	0.010	-0.003	10.799	0.021	0.021	0.000	0.000	0.000	0.000
75	A	230	ILE	0	-0.020	-0.001	15.360	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	231	ALA	0	0.003	-0.010	16.927	0.018	0.018	0.000	0.000	0.000	0.000
77	A	232	PRO	0	0.027	0.027	18.004	0.010	0.010	0.000	0.000	0.000	0.000
78	A	233	GLY	0	0.017	0.002	21.120	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	234	ASP	-1	-0.931	-0.975	23.620	-0.068	-0.068	0.000	0.000	0.000	0.000
80	A	235	PHE	0	-0.020	-0.011	19.795	0.013	0.013	0.000	0.000	0.000	0.000
81	A	236	HIS	0	0.029	-0.006	17.836	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	237	LEU	0	0.002	0.012	13.260	0.019	0.019	0.000	0.000	0.000	0.000
83	A	238	GLY	0	0.019	0.018	12.634	-0.054	-0.054	0.000	0.000	0.000	0.000
84	A	239	LEU	0	0.010	-0.003	6.717	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	240	LYS	1	0.932	0.971	7.197	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	241	ALA	0	0.044	0.025	3.065	-0.495	-0.031	0.199	-0.153	-0.511	0.000
87	A	242	GLN	0	-0.011	-0.025	4.429	-0.083	-0.042	-0.001	-0.008	-0.032	0.000
88	A	243	ASN	0	-0.002	-0.006	5.820	0.224	0.224	0.000	0.000	0.000	0.000
89	A	244	GLY	0	0.021	0.012	2.871	-0.631	0.135	0.201	-0.382	-0.585	0.002
90	A	245	LYS	1	0.937	0.986	2.867	-3.043	-0.701	0.626	-1.167	-1.801	-0.013
91	A	246	VAL	0	0.021	0.007	2.556	-0.921	-0.462	2.076	-0.471	-2.063	-0.001
92	A	247	PHE	0	-0.010	0.009	4.832	0.015	0.065	-0.001	-0.010	-0.040	0.000
93	A	248	PHE	0	0.038	0.021	8.554	-0.122	-0.122	0.000	0.000	0.000	0.000
94	A	249	PHE	0	-0.052	-0.033	10.764	0.072	0.072	0.000	0.000	0.000	0.000
95	A	250	LEU	0	-0.004	0.013	13.814	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	251	ASP	-1	-0.821	-0.898	16.567	-0.104	-0.104	0.000	0.000	0.000	0.000
97	A	252	LYS	1	0.844	0.901	18.391	0.062	0.062	0.000	0.000	0.000	0.000
98	A	253	SER	0	-0.039	-0.007	20.071	0.007	0.007	0.000	0.000	0.000	0.000
99	A	254	ASP	-1	-0.862	-0.945	22.637	-0.089	-0.089	0.000	0.000	0.000	0.000
100	A	255	LYS	1	0.891	0.953	23.773	0.079	0.079	0.000	0.000	0.000	0.000
101	A	256	ILE	0	0.028	0.035	20.405	0.002	0.002	0.000	0.000	0.000	0.000
102	A	257	ASN	0	-0.005	-0.006	24.571	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	258	ASN	0	-0.018	-0.021	27.625	0.009	0.009	0.000	0.000	0.000	0.000
104	A	259	VAL	0	-0.013	-0.022	23.524	0.008	0.008	0.000	0.000	0.000	0.000
105	A	260	ARG	1	0.882	0.965	22.217	0.097	0.097	0.000	0.000	0.000	0.000
106	A	261	PRO	0	0.001	0.009	19.165	0.014	0.014	0.000	0.000	0.000	0.000
107	A	262	ALA	0	-0.035	-0.002	19.951	0.005	0.005	0.000	0.000	0.000	0.000
108	A	263	VAL	0	0.028	-0.005	16.281	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	264	ASP	-1	-0.842	-0.934	16.208	-0.314	-0.314	0.000	0.000	0.000	0.000
110	A	265	PHE	0	-0.031	-0.014	14.515	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	266	THR	0	0.003	-0.021	11.965	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	267	LEU	0	-0.010	-0.009	11.492	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	268	ASP	-1	-0.914	-0.951	11.931	-0.448	-0.448	0.000	0.000	0.000	0.000
114	A	269	LYS	1	0.896	0.967	9.709	0.278	0.278	0.000	0.000	0.000	0.000
115	A	270	ALA	0	0.004	0.000	7.333	-0.121	-0.121	0.000	0.000	0.000	0.000
116	A	271	ALA	0	0.014	0.007	7.135	-0.304	-0.304	0.000	0.000	0.000	0.000
117	A	272	GLU	-1	-0.934	-0.949	9.028	-0.566	-0.566	0.000	0.000	0.000	0.000
118	A	273	ILE	0	-0.084	-0.035	2.836	-0.819	-0.104	0.302	-0.166	-0.850	-0.001
119	A	274	TYR	0	-0.012	-0.023	3.048	-2.297	-0.958	0.785	-0.466	-1.658	-0.005
120	A	275	LYS	1	0.898	0.958	5.354	1.110	1.146	-0.001	0.000	-0.035	0.000
121	A	276	SER	0	0.055	0.032	8.629	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	277	LYS	1	0.868	0.938	6.071	1.711	1.711	0.000	0.000	0.000	0.000
123	A	278	THR	0	0.017	-0.003	7.924	-0.125	-0.125	0.000	0.000	0.000	0.000
124	A	279	ILE	0	0.000	0.006	9.420	0.139	0.139	0.000	0.000	0.000	0.000
125	A	280	ALA	0	-0.007	-0.001	12.373	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	281	VAL	0	0.012	0.008	14.801	0.032	0.032	0.000	0.000	0.000	0.000
127	A	282	ILE	0	-0.032	-0.009	17.848	0.011	0.011	0.000	0.000	0.000	0.000
128	A	283	LEU	0	0.028	0.003	20.716	0.016	0.016	0.000	0.000	0.000	0.000
129	A	284	THR	0	0.039	-0.009	23.445	0.009	0.009	0.000	0.000	0.000	0.000
130	A	285	GLY	0	-0.002	-0.021	26.103	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	286	MET	0	0.000	-0.005	27.993	0.001	0.001	0.000	0.000	0.000	0.000
132	A	287	GLY	0	0.016	0.010	28.094	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	288	LYS	1	0.985	0.973	26.409	0.166	0.166	0.000	0.000	0.000	0.000
134	A	289	ASP	-1	-0.754	-0.846	21.251	-0.249	-0.249	0.000	0.000	0.000	0.000
135	A	290	GLY	0	0.078	0.025	19.384	0.001	0.001	0.000	0.000	0.000	0.000
136	A	291	THR	0	-0.004	0.024	19.844	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	292	LYS	1	0.976	0.981	20.907	0.188	0.188	0.000	0.000	0.000	0.000
138	A	293	GLY	0	0.002	-0.003	16.839	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	294	ALA	0	0.025	0.012	16.086	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	295	PHE	0	0.011	0.009	17.796	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	296	LYS	1	0.887	0.945	14.401	0.338	0.338	0.000	0.000	0.000	0.000
142	A	297	VAL	0	0.009	0.013	12.660	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	298	LYS	1	0.812	0.891	14.223	0.387	0.387	0.000	0.000	0.000	0.000
144	A	299	PHE	0	-0.037	-0.001	15.393	0.005	0.005	0.000	0.000	0.000	0.000
145	A	300	TYR	0	-0.016	-0.010	11.242	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	301	GLY	0	-0.011	-0.011	12.202	-0.104	-0.104	0.000	0.000	0.000	0.000
147	A	302	GLY	0	-0.005	0.005	12.387	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	303	THR	0	-0.077	-0.038	13.131	0.108	0.108	0.000	0.000	0.000	0.000
149	A	304	VAL	0	-0.012	-0.009	15.058	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	305	ILE	0	-0.007	0.001	17.663	0.032	0.032	0.000	0.000	0.000	0.000
151	A	306	ALA	0	-0.003	0.002	20.021	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	307	GLU	-1	-0.726	-0.831	23.008	-0.182	-0.182	0.000	0.000	0.000	0.000
153	A	308	ASP	-1	-0.834	-0.934	25.283	-0.149	-0.149	0.000	0.000	0.000	0.000
154	A	309	LYS	1	0.933	0.951	28.752	0.126	0.126	0.000	0.000	0.000	0.000
155	A	310	GLU	-1	-0.883	-0.914	31.742	-0.127	-0.127	0.000	0.000	0.000	0.000
156	A	311	THR	0	-0.007	-0.018	28.360	0.005	0.005	0.000	0.000	0.000	0.000
157	A	312	CYS	0	-0.088	-0.010	28.735	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	313	VAL	0	-0.038	-0.004	30.577	0.009	0.009	0.000	0.000	0.000	0.000
159	A	314	VAL	0	-0.010	-0.022	31.020	0.008	0.008	0.000	0.000	0.000	0.000
160	A	315	PHE	0	-0.007	-0.004	28.721	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	316	GLY	0	-0.017	-0.011	29.742	0.005	0.005	0.000	0.000	0.000	0.000
162	A	317	MET	0	-0.053	-0.005	23.121	0.001	0.001	0.000	0.000	0.000	0.000
163	A	318	PRO	0	0.018	0.011	24.688	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	319	LYS	1	0.951	0.984	25.753	0.125	0.125	0.000	0.000	0.000	0.000
165	A	320	SER	0	0.017	-0.017	26.124	0.005	0.005	0.000	0.000	0.000	0.000
166	A	321	VAL	0	-0.017	0.001	21.726	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	322	ILE	0	-0.033	-0.034	24.455	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	323	GLU	-1	-0.978	-0.993	26.718	-0.143	-0.143	0.000	0.000	0.000	0.000
169	A	324	GLU	-1	-0.973	-0.970	25.121	-0.178	-0.178	0.000	0.000	0.000	0.000
170	A	325	GLY	0	-0.032	-0.004	26.222	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	326	TYR	0	-0.038	-0.036	20.754	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	327	ALA	0	-0.035	-0.016	20.849	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	328	ASP	-1	-0.779	-0.859	18.704	-0.388	-0.388	0.000	0.000	0.000	0.000
174	A	329	TYR	0	-0.018	-0.024	18.871	0.028	0.028	0.000	0.000	0.000	0.000
175	A	330	VAL	0	0.023	0.015	23.146	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	331	LEU	0	-0.016	-0.018	22.367	0.009	0.009	0.000	0.000	0.000	0.000
177	A	332	PRO	0	0.045	0.049	25.989	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	333	ALA	0	0.032	-0.021	25.089	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	334	TYR	0	-0.004	-0.042	24.751	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	335	LYS	1	0.948	0.980	25.660	0.163	0.163	0.000	0.000	0.000	0.000
181	A	336	ILE	0	-0.051	-0.006	20.021	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	337	PRO	0	-0.010	0.016	20.070	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	338	GLU	-1	-0.891	-0.949	19.958	-0.198	-0.198	0.000	0.000	0.000	0.000
184	A	339	LYS	1	0.856	0.933	19.119	0.269	0.269	0.000	0.000	0.000	0.000
185	A	340	LEU	0	-0.021	-0.023	15.022	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	341	ILE	0	-0.006	-0.007	15.772	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	342	GLU	-1	-0.892	-0.923	17.268	-0.265	-0.265	0.000	0.000	0.000	0.000
188	A	343	LEU	0	-0.050	-0.007	14.699	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	344	VAL	0	-0.055	-0.006	11.180	-0.100	-0.100	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:156:VAL)