FMO DATABASE

FMODB ID: 7Y34K

Calculation Name: 4U3Q-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U3Q

Chain ID: B

ChEMBL ID:

UniProt ID: P29722

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-742389.07948
FMO2-HF: Nuclear repulsion	702728.216325
FMO2-HF: Total energy	-39660.863156
FMO2-MP2: Total energy	-39774.191434

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(B:10:LYS)

Summations of interaction energy for fragment #1(B:10:LYS)

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.
-8.113	-3.088	0.392	-2.525	-2.893	0.004

Interaction energy analysis for fragmet #1(B:10:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.169 / q_NPA : 0.039

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].
4	B	11	ALA	0	-0.073	0.114	4.834	0.072	0.282	-0.001	-0.100	-0.108	0.000
5	B	12	LYS	0	0.051	-0.124	3.067	-3.645	-1.346	0.040	-1.258	-1.081	0.006
6	B	12	LYS	1	0.891	1.103	3.502	-0.922	-0.773	0.004	-0.042	-0.111	0.000
7	B	13	ALA	0	0.120	-0.140	2.925	-0.709	-0.292	0.030	-0.092	-0.355	0.000
8	B	13	ALA	0	-0.036	0.154	3.181	-0.166	0.092	0.067	-0.148	-0.178	0.000
9	B	14	GLU	0	0.131	-0.113	4.259	0.308	0.429	-0.001	-0.052	-0.068	0.000
10	B	14	GLU	-1	-0.997	-0.810	4.284	-2.588	-2.520	-0.001	-0.016	-0.051	0.000
11	B	15	LYS	0	0.115	-0.061	6.101	0.144	0.144	0.000	0.000	0.000	0.000
12	B	15	LYS	1	0.854	1.052	8.419	-0.226	-0.226	0.000	0.000	0.000	0.000
13	B	16	VAL	0	0.017	-0.119	7.871	0.008	0.008	0.000	0.000	0.000	0.000
14	B	16	VAL	0	-0.068	0.097	7.944	0.018	0.018	0.000	0.000	0.000	0.000
15	B	17	GLU	0	0.104	-0.124	8.283	0.089	0.089	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-1.032	-0.848	6.738	-0.733	-0.733	0.000	0.000	0.000	0.000
17	B	18	CYS	0	0.033	-0.140	9.876	0.041	0.041	0.000	0.000	0.000	0.000
18	B	18	CYS	0	-0.138	0.067	9.797	-0.007	-0.007	0.000	0.000	0.000	0.000
19	B	19	ALA	0	0.087	-0.093	12.122	0.000	0.000	0.000	0.000	0.000	0.000
20	B	19	ALA	0	-0.081	0.104	13.280	0.013	0.013	0.000	0.000	0.000	0.000
21	B	20	LEU	0	0.003	-0.133	13.348	0.027	0.027	0.000	0.000	0.000	0.000
22	B	20	LEU	0	-0.078	0.119	12.109	0.004	0.004	0.000	0.000	0.000	0.000
23	B	21	LYS	0	0.116	-0.076	14.107	0.024	0.024	0.000	0.000	0.000	0.000
24	B	21	LYS	1	0.845	1.069	12.093	0.347	0.347	0.000	0.000	0.000	0.000
25	B	22	GLY	0	-0.089	-0.142	15.813	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	23	GLY	0	-0.047	-0.020	18.509	0.011	0.011	0.000	0.000	0.000	0.000
27	B	24	ILE	0	0.112	-0.003	20.032	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	24	ILE	0	-0.108	0.096	23.984	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	25	PHE	0	0.082	-0.111	21.418	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	25	PHE	0	-0.104	0.092	17.582	0.002	0.002	0.000	0.000	0.000	0.000
31	B	26	ARG	0	0.154	-0.092	22.743	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	26	ARG	1	0.729	0.973	27.029	-0.025	-0.025	0.000	0.000	0.000	0.000
33	B	27	GLY	0	-0.046	-0.117	25.689	0.007	0.007	0.000	0.000	0.000	0.000
34	B	28	THR	0	0.041	0.014	27.050	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	28	THR	0	-0.054	0.081	31.003	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	29	LEU	0	0.089	-0.085	27.379	0.005	0.005	0.000	0.000	0.000	0.000
37	B	29	LEU	0	-0.090	0.103	24.571	0.002	0.002	0.000	0.000	0.000	0.000
38	B	30	PRO	0	0.021	-0.087	27.733	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	31	ALA	0	0.085	-0.023	30.512	0.002	0.002	0.000	0.000	0.000	0.000
40	B	31	ALA	0	-0.075	0.135	33.677	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	32	ALA	0	0.100	-0.095	32.561	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	32	ALA	0	-0.077	0.104	34.943	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	33	ASP	0	0.000	-0.122	32.746	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	33	ASP	-1	-0.953	-0.837	31.499	0.081	0.081	0.000	0.000	0.000	0.000
45	B	34	CYS	0	0.200	-0.078	33.935	0.001	0.001	0.000	0.000	0.000	0.000
46	B	34	CYS	0	-0.192	0.038	37.322	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	35	PRO	0	-0.096	-0.128	36.174	0.001	0.001	0.000	0.000	0.000	0.000
48	B	36	GLY	0	0.008	0.003	33.117	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	37	ILE	0	0.113	-0.024	31.464	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	37	ILE	0	-0.098	0.126	30.453	0.000	0.000	0.000	0.000	0.000	0.000
51	B	38	ASP	0	0.137	-0.083	30.211	0.006	0.006	0.000	0.000	0.000	0.000
52	B	38	ASP	-1	-0.903	-0.764	31.036	0.028	0.028	0.000	0.000	0.000	0.000
53	B	39	THR	0	-0.027	-0.099	27.321	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	39	THR	0	-0.035	0.063	25.558	0.001	0.001	0.000	0.000	0.000	0.000
55	B	40	THR	0	0.025	-0.086	25.915	0.005	0.005	0.000	0.000	0.000	0.000
56	B	40	THR	0	-0.057	0.060	25.656	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	41	VAL	0	0.044	-0.125	21.778	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	41	VAL	0	-0.041	0.140	19.912	0.001	0.001	0.000	0.000	0.000	0.000
59	B	42	THR	0	0.072	-0.086	21.635	0.005	0.005	0.000	0.000	0.000	0.000
60	B	42	THR	0	-0.070	0.066	21.892	0.002	0.002	0.000	0.000	0.000	0.000
61	B	43	PHE	0	0.102	-0.066	17.103	0.000	0.000	0.000	0.000	0.000	0.000
62	B	43	PHE	0	-0.084	0.105	15.974	0.006	0.006	0.000	0.000	0.000	0.000
63	B	44	ASN	0	0.159	-0.076	18.159	-0.012	-0.012	0.000	0.000	0.000	0.000
64	B	44	ASN	0	-0.114	0.068	19.853	0.006	0.006	0.000	0.000	0.000	0.000
65	B	45	ALA	0	0.128	-0.089	16.210	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	45	ALA	0	-0.052	0.107	16.914	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	46	ASP	0	-0.028	-0.150	16.038	-0.043	-0.043	0.000	0.000	0.000	0.000
68	B	46	ASP	-1	-0.842	-0.752	19.499	-0.125	-0.125	0.000	0.000	0.000	0.000
69	B	47	GLY	0	-0.006	-0.088	15.077	-0.015	-0.015	0.000	0.000	0.000	0.000
70	B	48	THR	0	0.043	0.021	15.979	0.019	0.019	0.000	0.000	0.000	0.000
71	B	48	THR	0	-0.100	0.009	20.077	0.008	0.008	0.000	0.000	0.000	0.000
72	B	49	ALA	0	0.082	-0.124	18.710	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	49	ALA	0	-0.057	0.126	18.614	0.002	0.002	0.000	0.000	0.000	0.000
74	B	50	GLN	0	0.010	-0.109	20.551	0.000	0.000	0.000	0.000	0.000	0.000
75	B	50	GLN	0	-0.081	0.088	24.426	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	51	LYS	0	0.102	-0.103	23.372	0.001	0.001	0.000	0.000	0.000	0.000
77	B	51	LYS	1	0.785	1.053	23.630	-0.043	-0.043	0.000	0.000	0.000	0.000
78	B	52	VAL	0	0.078	-0.095	25.410	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	52	VAL	0	-0.081	0.097	27.814	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	53	GLU	0	0.064	-0.110	28.793	0.004	0.004	0.000	0.000	0.000	0.000
81	B	53	GLU	-1	-0.887	-0.802	28.078	0.034	0.034	0.000	0.000	0.000	0.000
82	B	54	LEU	0	-0.048	-0.118	30.813	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	54	LEU	0	0.067	0.035	33.371	0.000	0.000	0.000	0.000	0.000	0.000
84	B	64	PRO	0	0.026	-0.017	34.346	0.001	0.001	0.000	0.000	0.000	0.000
85	B	65	LEU	0	-0.004	-0.038	32.829	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	65	LEU	0	-0.046	0.135	32.205	0.000	0.000	0.000	0.000	0.000	0.000
87	B	66	THR	0	0.061	-0.077	29.860	0.004	0.004	0.000	0.000	0.000	0.000
88	B	66	THR	0	-0.041	0.074	29.104	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	67	TYR	0	0.030	-0.119	26.716	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	67	TYR	0	-0.113	0.106	25.996	0.000	0.000	0.000	0.000	0.000	0.000
91	B	68	ARG	0	0.099	-0.134	24.772	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	68	ARG	1	0.830	1.084	24.027	0.061	0.061	0.000	0.000	0.000	0.000
93	B	69	GLY	0	0.010	-0.099	21.830	0.006	0.006	0.000	0.000	0.000	0.000
94	B	70	THR	0	0.016	0.042	17.906	-0.007	-0.007	0.000	0.000	0.000	0.000
95	B	70	THR	0	-0.033	0.047	16.944	0.006	0.006	0.000	0.000	0.000	0.000
96	B	71	TRP	0	0.063	-0.093	15.020	0.024	0.024	0.000	0.000	0.000	0.000
97	B	71	TRP	0	-0.106	0.079	11.311	0.000	0.000	0.000	0.000	0.000	0.000
98	B	72	MET	0	0.055	-0.088	11.090	-0.042	-0.042	0.000	0.000	0.000	0.000
99	B	72	MET	0	-0.112	0.106	9.461	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	73	VAL	0	0.138	-0.122	7.812	0.058	0.058	0.000	0.000	0.000	0.000
101	B	73	VAL	0	-0.083	0.138	6.525	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	74	ARG	0	0.083	-0.079	6.848	-0.097	-0.097	0.000	0.000	0.000	0.000
103	B	74	ARG	1	0.729	0.996	7.442	-0.311	-0.311	0.000	0.000	0.000	0.000
104	B	75	GLU	0	0.114	-0.132	2.845	-0.428	-0.034	0.104	-0.189	-0.309	0.000
105	B	75	GLU	-1	-1.000	-0.823	2.827	-0.615	-0.092	0.136	-0.294	-0.365	0.001
106	B	76	ASP	0	-0.027	-0.146	3.468	0.545	1.131	0.014	-0.334	-0.267	-0.003
107	B	76	ASP	-1	-0.810	-0.774	7.587	0.570	0.570	0.000	0.000	0.000	0.000
108	B	77	GLY	0	-0.068	-0.133	5.836	0.087	0.087	0.000	0.000	0.000	0.000
109	B	78	ILE	0	0.084	-0.014	6.705	-0.133	-0.133	0.000	0.000	0.000	0.000
110	B	78	ILE	0	-0.094	0.095	9.863	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	79	VAL	0	0.020	-0.121	9.548	-0.013	-0.013	0.000	0.000	0.000	0.000
112	B	79	VAL	0	-0.074	0.106	11.359	-0.008	-0.008	0.000	0.000	0.000	0.000
113	B	80	GLU	0	0.107	-0.112	11.969	0.019	0.019	0.000	0.000	0.000	0.000
114	B	80	GLU	-1	-0.954	-0.838	12.699	0.101	0.101	0.000	0.000	0.000	0.000
115	B	81	LEU	0	0.104	-0.107	14.185	-0.034	-0.034	0.000	0.000	0.000	0.000
116	B	81	LEU	0	-0.133	0.117	17.266	0.000	0.000	0.000	0.000	0.000	0.000
117	B	82	SER	0	0.012	-0.090	17.531	0.017	0.017	0.000	0.000	0.000	0.000
118	B	82	SER	0	-0.059	0.066	17.814	0.002	0.002	0.000	0.000	0.000	0.000
119	B	83	LEU	0	0.071	-0.101	20.089	-0.015	-0.015	0.000	0.000	0.000	0.000
120	B	83	LEU	0	-0.052	0.117	21.469	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	84	VAL	0	0.071	-0.090	23.557	0.005	0.005	0.000	0.000	0.000	0.000
122	B	84	VAL	0	-0.097	0.075	24.584	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	85	SER	0	-0.056	-0.149	26.673	0.006	0.006	0.000	0.000	0.000	0.000
124	B	85	SER	0	0.074	0.076	29.784	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	95	LYS	0	0.109	0.025	19.366	-0.008	-0.008	0.000	0.000	0.000	0.000
126	B	95	LYS	1	0.841	1.038	16.871	-0.024	-0.024	0.000	0.000	0.000	0.000
127	B	96	GLU	0	-0.014	-0.160	19.031	0.010	0.010	0.000	0.000	0.000	0.000
128	B	96	GLU	-1	-0.875	-0.792	19.795	0.052	0.052	0.000	0.000	0.000	0.000
129	B	97	LEU	0	0.145	-0.104	15.532	-0.017	-0.017	0.000	0.000	0.000	0.000
130	B	97	LEU	0	-0.134	0.087	14.300	0.008	0.008	0.000	0.000	0.000	0.000
131	B	98	TYR	0	0.062	-0.105	14.559	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	98	TYR	0	-0.128	0.074	15.192	-0.007	-0.007	0.000	0.000	0.000	0.000
133	B	99	GLU	0	0.183	-0.105	12.862	0.020	0.020	0.000	0.000	0.000	0.000
134	B	99	GLU	-1	-0.958	-0.812	12.675	0.386	0.386	0.000	0.000	0.000	0.000
135	B	100	LEU	0	0.103	-0.110	12.377	-0.052	-0.052	0.000	0.000	0.000	0.000
136	B	100	LEU	0	-0.129	0.112	11.741	0.004	0.004	0.000	0.000	0.000	0.000
137	B	101	ILE	0	0.050	-0.074	13.565	0.068	0.068	0.000	0.000	0.000	0.000
138	B	101	ILE	0	-0.110	0.057	17.543	-0.004	-0.004	0.000	0.000	0.000	0.000
139	B	102	ASP	0	0.030	-0.102	15.774	0.042	0.042	0.000	0.000	0.000	0.000
140	B	102	ASP	-1	-0.874	-0.804	18.321	0.127	0.127	0.000	0.000	0.000	0.000
141	B	103	SER	0	0.031	-0.081	15.831	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	103	SER	0	-0.054	0.049	16.690	0.008	0.008	0.000	0.000	0.000	0.000
143	B	104	ASN	0	0.096	-0.061	16.859	-0.029	-0.029	0.000	0.000	0.000	0.000
144	B	104	ASN	0	-0.129	0.048	20.764	0.006	0.006	0.000	0.000	0.000	0.000
145	B	105	SER	0	0.068	-0.043	18.408	-0.021	-0.021	0.000	0.000	0.000	0.000
146	B	105	SER	0	-0.058	0.021	19.402	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	106	VAL	0	0.033	-0.097	16.928	0.027	0.027	0.000	0.000	0.000	0.000
148	B	106	VAL	0	-0.034	0.131	15.565	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	107	ARG	0	0.178	-0.082	17.125	-0.023	-0.023	0.000	0.000	0.000	0.000
150	B	107	ARG	1	0.761	1.033	17.033	-0.239	-0.239	0.000	0.000	0.000	0.000
151	B	108	TYR	0	0.078	-0.096	17.722	0.022	0.022	0.000	0.000	0.000	0.000
152	B	108	TYR	0	-0.067	0.116	20.259	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	109	MET	0	0.000	-0.148	17.628	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	109	MET	0	-0.094	0.128	14.550	0.011	0.011	0.000	0.000	0.000	0.000
155	B	110	GLY	0	0.017	-0.091	19.039	0.001	0.001	0.000	0.000	0.000	0.000
156	B	111	ALA	0	0.109	0.010	19.665	0.000	0.000	0.000	0.000	0.000	0.000
157	B	111	ALA	0	-0.020	0.132	21.684	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	112	PRO	0	-0.047	-0.131	17.246	0.020	0.020	0.000	0.000	0.000	0.000
159	B	113	GLY	0	0.010	0.010	18.505	-0.014	-0.014	0.000	0.000	0.000	0.000
160	B	114	ALA	0	0.051	-0.018	20.446	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	114	ALA	0	-0.091	0.121	22.664	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	115	GLY	0	0.025	-0.094	19.685	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	116	LYS	0	0.025	-0.025	20.441	-0.008	-0.008	0.000	0.000	0.000	0.000
164	B	116	LYS	1	0.888	1.096	22.335	-0.116	-0.116	0.000	0.000	0.000	0.000
165	B	117	PRO	0	0.027	-0.115	20.999	0.005	0.005	0.000	0.000	0.000	0.000
166	B	118	SER	0	0.092	0.043	22.002	0.008	0.008	0.000	0.000	0.000	0.000
167	B	118	SER	0	-0.022	0.086	26.091	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	119	LYS	0	0.159	-0.064	24.020	0.000	0.000	0.000	0.000	0.000	0.000
169	B	119	LYS	1	0.852	1.064	24.352	-0.157	-0.157	0.000	0.000	0.000	0.000
170	B	120	GLU	0	0.026	-0.152	25.028	0.003	0.003	0.000	0.000	0.000	0.000
171	B	120	GLU	-1	-0.949	-0.819	29.260	0.108	0.108	0.000	0.000	0.000	0.000
172	B	121	MET	0	0.093	-0.111	27.103	-0.008	-0.008	0.000	0.000	0.000	0.000
173	B	121	MET	0	-0.090	0.126	26.741	0.001	0.001	0.000	0.000	0.000	0.000
174	B	122	ALA	0	0.075	-0.115	23.167	-0.010	-0.010	0.000	0.000	0.000	0.000
175	B	122	ALA	0	-0.086	0.100	22.208	0.004	0.004	0.000	0.000	0.000	0.000
176	B	123	PRO	0	-0.049	-0.131	23.743	0.000	0.000	0.000	0.000	0.000	0.000
177	B	124	PHE	0	0.069	-0.012	25.456	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	124	PHE	0	-0.063	0.126	28.013	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	125	TYR	0	0.117	-0.072	23.466	-0.012	-0.012	0.000	0.000	0.000	0.000
180	B	125	TYR	0	-0.121	0.073	22.662	0.003	0.003	0.000	0.000	0.000	0.000
181	B	126	VAL	0	0.118	-0.091	21.755	0.007	0.007	0.000	0.000	0.000	0.000
182	B	126	VAL	0	-0.117	0.077	21.360	0.002	0.002	0.000	0.000	0.000	0.000
183	B	127	LEU	0	0.028	-0.124	21.444	-0.009	-0.009	0.000	0.000	0.000	0.000
184	B	127	LEU	0	-0.087	0.117	20.779	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	128	LYS	0	0.150	-0.102	21.329	0.008	0.008	0.000	0.000	0.000	0.000
186	B	128	LYS	1	0.857	1.080	23.575	-0.088	-0.088	0.000	0.000	0.000	0.000
187	B	129	LYS	0	0.115	-0.068	21.660	-0.007	-0.007	0.000	0.000	0.000	0.000
188	B	129	LYS	1	0.841	1.069	18.937	0.036	0.036	0.000	0.000	0.000	0.000
189	B	130	THR	0	-0.164	-0.186	22.770	0.000	0.000	0.000	0.000	0.000	0.000
190	B	130	THR	0	0.072	0.068	25.802	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:10:LYS)