FMO DATABASE

FMODB ID: 6ZL5Z

Calculation Name: 4U3Q-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U3Q

Chain ID: A

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

Total energy (hartree)

FMO2-HF: Electronic energy	-747075.061403
FMO2-HF: Nuclear repulsion	706940.70761
FMO2-HF: Total energy	-40134.353793
FMO2-MP2: Total energy	-40249.007411

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:10:LYS)

Summations of interaction energy for fragment #1(A: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.
-16.081	-15.743	14.743	-8.196	-6.886	-0.057

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.199 / q_NPA : 0.038

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	A	11	ALA	0	-0.083	0.094	4.751	-0.002	0.192	-0.001	-0.095	-0.097	0.000
5	A	12	LYS	0	0.040	-0.111	2.918	-2.340	-0.325	0.024	-1.112	-0.928	0.004
6	A	12	LYS	1	0.861	1.087	3.729	-0.686	-0.581	0.000	-0.024	-0.082	0.000
7	A	13	ALA	0	0.173	-0.099	3.124	-0.613	-0.430	0.029	0.107	-0.319	0.000
8	A	13	ALA	0	-0.073	0.123	2.648	-0.186	0.088	0.508	-0.481	-0.301	0.002
9	A	14	GLU	0	0.121	-0.081	3.783	0.146	0.414	0.000	-0.146	-0.122	0.001
10	A	14	GLU	-1	-0.877	-0.788	4.393	-3.495	-3.428	-0.001	-0.061	-0.006	0.000
11	A	15	LYS	0	0.051	-0.098	5.730	0.077	0.077	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.819	1.036	7.177	-0.665	-0.665	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.075	-0.083	7.667	0.034	0.034	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.111	0.089	8.243	0.017	0.017	0.000	0.000	0.000	0.000
15	A	17	GLU	0	0.156	-0.103	8.075	0.076	0.076	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.969	-0.805	7.835	-0.768	-0.768	0.000	0.000	0.000	0.000
17	A	18	CYS	0	0.084	-0.135	9.670	0.042	0.042	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.143	0.077	9.436	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.086	-0.083	11.656	0.009	0.009	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.074	0.100	12.765	0.015	0.015	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.017	-0.124	13.027	0.033	0.033	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.050	0.110	12.590	0.003	0.003	0.000	0.000	0.000	0.000
23	A	21	LYS	0	0.126	-0.065	13.810	0.028	0.028	0.000	0.000	0.000	0.000
24	A	21	LYS	1	0.741	0.999	11.638	0.424	0.424	0.000	0.000	0.000	0.000
25	A	22	GLY	0	-0.052	-0.136	15.378	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	23	GLY	0	-0.019	0.001	18.362	0.015	0.015	0.000	0.000	0.000	0.000
27	A	24	ILE	0	0.093	0.000	19.940	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	24	ILE	0	-0.099	0.091	23.745	0.000	0.000	0.000	0.000	0.000	0.000
29	A	25	PHE	0	0.037	-0.113	21.476	0.004	0.004	0.000	0.000	0.000	0.000
30	A	25	PHE	0	-0.074	0.094	17.507	0.003	0.003	0.000	0.000	0.000	0.000
31	A	26	ARG	0	0.140	-0.067	22.823	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	26	ARG	1	0.736	0.970	26.957	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	27	GLY	0	-0.008	-0.113	26.011	0.008	0.008	0.000	0.000	0.000	0.000
34	A	28	THR	0	0.033	0.027	27.596	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	28	THR	0	-0.053	0.073	31.536	0.000	0.000	0.000	0.000	0.000	0.000
36	A	29	LEU	0	0.095	-0.092	28.028	0.006	0.006	0.000	0.000	0.000	0.000
37	A	29	LEU	0	-0.069	0.114	24.790	0.000	0.000	0.000	0.000	0.000	0.000
38	A	30	PRO	0	-0.010	-0.103	28.296	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	31	ALA	0	0.122	0.008	30.843	0.000	0.000	0.000	0.000	0.000	0.000
40	A	31	ALA	0	-0.082	0.110	33.630	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	32	ALA	0	0.083	-0.098	33.565	0.002	0.002	0.000	0.000	0.000	0.000
42	A	32	ALA	0	-0.092	0.087	34.648	0.000	0.000	0.000	0.000	0.000	0.000
43	A	33	ASP	0	0.072	-0.102	35.670	0.001	0.001	0.000	0.000	0.000	0.000
44	A	33	ASP	-1	-1.008	-0.862	38.401	0.020	0.020	0.000	0.000	0.000	0.000
45	A	34	CYS	0	0.044	-0.115	37.126	0.000	0.000	0.000	0.000	0.000	0.000
46	A	34	CYS	0	-0.119	0.088	38.149	0.001	0.001	0.000	0.000	0.000	0.000
47	A	35	PRO	0	-0.030	-0.106	36.800	0.003	0.003	0.000	0.000	0.000	0.000
48	A	36	GLY	0	0.032	0.003	33.353	0.003	0.003	0.000	0.000	0.000	0.000
49	A	37	ILE	0	0.086	-0.011	32.116	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	37	ILE	0	-0.077	0.116	31.574	0.000	0.000	0.000	0.000	0.000	0.000
51	A	38	ASP	0	0.113	-0.083	30.823	0.004	0.004	0.000	0.000	0.000	0.000
52	A	38	ASP	-1	-0.899	-0.772	31.345	0.008	0.008	0.000	0.000	0.000	0.000
53	A	39	THR	0	-0.021	-0.106	27.989	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	39	THR	0	-0.038	0.065	26.041	0.000	0.000	0.000	0.000	0.000	0.000
55	A	40	THR	0	0.032	-0.083	25.932	0.007	0.007	0.000	0.000	0.000	0.000
56	A	40	THR	0	-0.044	0.063	25.844	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	41	VAL	0	0.041	-0.109	21.856	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	41	VAL	0	-0.040	0.126	20.035	0.001	0.001	0.000	0.000	0.000	0.000
59	A	42	THR	0	0.000	-0.091	21.491	0.006	0.006	0.000	0.000	0.000	0.000
60	A	42	THR	0	-0.029	0.067	21.906	0.001	0.001	0.000	0.000	0.000	0.000
61	A	43	PHE	0	0.092	-0.044	16.982	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	43	PHE	0	-0.077	0.091	16.027	0.006	0.006	0.000	0.000	0.000	0.000
63	A	44	ASN	0	0.161	-0.071	17.748	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	44	ASN	0	-0.117	0.064	20.012	0.011	0.011	0.000	0.000	0.000	0.000
65	A	45	ALA	0	0.124	-0.088	16.672	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	45	ALA	0	-0.061	0.094	17.756	0.002	0.002	0.000	0.000	0.000	0.000
67	A	46	ASP	0	-0.033	-0.135	16.434	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	46	ASP	-1	-0.825	-0.775	19.604	-0.161	-0.161	0.000	0.000	0.000	0.000
69	A	47	GLY	0	-0.006	-0.082	15.447	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	48	THR	0	0.035	0.014	16.297	0.010	0.010	0.000	0.000	0.000	0.000
71	A	48	THR	0	-0.067	0.043	20.712	0.009	0.009	0.000	0.000	0.000	0.000
72	A	49	ALA	0	0.075	-0.118	18.966	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	49	ALA	0	-0.065	0.102	18.688	0.001	0.001	0.000	0.000	0.000	0.000
74	A	50	GLN	0	0.087	-0.078	20.657	0.000	0.000	0.000	0.000	0.000	0.000
75	A	50	GLN	0	-0.114	0.071	24.152	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	51	LYS	0	0.106	-0.081	23.237	0.001	0.001	0.000	0.000	0.000	0.000
77	A	51	LYS	1	0.746	0.997	23.903	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	52	VAL	0	0.057	-0.106	25.393	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	52	VAL	0	-0.094	0.082	27.855	0.000	0.000	0.000	0.000	0.000	0.000
80	A	53	GLU	0	0.090	-0.110	28.803	0.004	0.004	0.000	0.000	0.000	0.000
81	A	53	GLU	-1	-0.885	-0.763	28.115	0.000	0.000	0.000	0.000	0.000	0.000
82	A	54	LEU	0	-0.083	-0.135	31.095	0.000	0.000	0.000	0.000	0.000	0.000
83	A	54	LEU	0	0.044	0.027	33.319	0.000	0.000	0.000	0.000	0.000	0.000
84	A	63	SER	0	0.070	0.029	38.537	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	63	SER	0	-0.049	0.067	38.305	0.001	0.001	0.000	0.000	0.000	0.000
86	A	64	PRO	0	-0.005	-0.102	34.250	0.002	0.002	0.000	0.000	0.000	0.000
87	A	65	LEU	0	0.100	0.004	33.247	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	65	LEU	0	-0.038	0.128	32.663	0.000	0.000	0.000	0.000	0.000	0.000
89	A	66	THR	0	0.007	-0.092	29.986	0.002	0.002	0.000	0.000	0.000	0.000
90	A	66	THR	0	-0.078	0.047	29.496	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	67	TYR	0	0.055	-0.096	27.180	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	67	TYR	0	-0.127	0.061	26.296	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	68	ARG	0	0.086	-0.092	24.880	0.000	0.000	0.000	0.000	0.000	0.000
94	A	68	ARG	1	0.816	1.027	25.819	0.060	0.060	0.000	0.000	0.000	0.000
95	A	69	GLY	0	0.028	-0.085	22.412	0.006	0.006	0.000	0.000	0.000	0.000
96	A	70	THR	0	-0.012	0.012	18.429	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	70	THR	0	0.009	0.084	17.407	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	71	TRP	0	0.052	-0.074	15.520	0.021	0.021	0.000	0.000	0.000	0.000
99	A	71	TRP	0	-0.127	0.072	11.651	0.000	0.000	0.000	0.000	0.000	0.000
100	A	72	MET	0	0.075	-0.092	11.635	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	72	MET	0	-0.077	0.093	11.217	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	73	VAL	0	0.066	-0.122	8.309	0.070	0.070	0.000	0.000	0.000	0.000
103	A	73	VAL	0	-0.069	0.125	6.968	0.002	0.002	0.000	0.000	0.000	0.000
104	A	74	ARG	0	0.071	-0.067	7.203	-0.141	-0.141	0.000	0.000	0.000	0.000
105	A	74	ARG	1	0.704	0.948	7.601	-0.108	-0.108	0.000	0.000	0.000	0.000
106	A	75	GLU	0	0.182	-0.088	3.156	-0.164	0.130	0.037	-0.126	-0.205	0.000
107	A	75	GLU	-1	-0.944	-0.808	1.857	-7.293	-11.602	14.073	-5.454	-4.310	-0.057
108	A	76	ASP	0	-0.011	-0.136	3.134	-0.855	0.392	0.074	-0.804	-0.516	-0.007
109	A	76	ASP	-1	-0.823	-0.773	7.389	0.278	0.278	0.000	0.000	0.000	0.000
110	A	77	GLY	0	-0.060	-0.145	5.819	0.132	0.132	0.000	0.000	0.000	0.000
111	A	78	ILE	0	0.061	-0.003	7.006	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	78	ILE	0	-0.079	0.095	9.983	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	79	VAL	0	0.045	-0.119	9.918	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	79	VAL	0	-0.088	0.101	10.987	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	80	GLU	0	0.155	-0.087	12.439	0.034	0.034	0.000	0.000	0.000	0.000
116	A	80	GLU	-1	-0.910	-0.783	13.584	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	81	LEU	0	0.110	-0.092	14.795	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	81	LEU	0	-0.123	0.104	17.698	0.001	0.001	0.000	0.000	0.000	0.000
119	A	82	SER	0	0.009	-0.096	17.673	0.019	0.019	0.000	0.000	0.000	0.000
120	A	82	SER	0	-0.033	0.060	17.855	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	83	LEU	0	-0.002	-0.112	20.126	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	83	LEU	0	-0.036	0.108	21.904	0.001	0.001	0.000	0.000	0.000	0.000
123	A	84	VAL	0	-0.032	-0.107	23.585	0.006	0.006	0.000	0.000	0.000	0.000
124	A	84	VAL	0	0.077	0.048	26.227	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	94	GLU	0	0.143	0.028	24.550	0.005	0.005	0.000	0.000	0.000	0.000
126	A	94	GLU	-1	-1.026	-0.887	24.121	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	95	LYS	0	0.011	-0.119	20.131	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	95	LYS	1	0.791	1.002	16.318	0.073	0.073	0.000	0.000	0.000	0.000
129	A	96	GLU	0	0.013	-0.132	19.753	0.012	0.012	0.000	0.000	0.000	0.000
130	A	96	GLU	-1	-0.786	-0.716	20.436	0.005	0.005	0.000	0.000	0.000	0.000
131	A	97	LEU	0	0.118	-0.106	16.276	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	97	LEU	0	-0.122	0.088	14.775	0.005	0.005	0.000	0.000	0.000	0.000
133	A	98	TYR	0	0.041	-0.103	15.292	0.009	0.009	0.000	0.000	0.000	0.000
134	A	98	TYR	0	-0.112	0.065	15.798	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	99	GLU	0	0.200	-0.093	13.113	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	99	GLU	-1	-0.901	-0.763	12.947	0.278	0.278	0.000	0.000	0.000	0.000
137	A	100	LEU	0	0.081	-0.109	12.622	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	100	LEU	0	-0.089	0.116	12.023	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	101	ILE	0	0.017	-0.100	13.264	0.071	0.071	0.000	0.000	0.000	0.000
140	A	101	ILE	0	-0.092	0.073	17.343	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	102	ASP	0	0.022	-0.085	15.875	0.042	0.042	0.000	0.000	0.000	0.000
142	A	102	ASP	-1	-0.848	-0.800	18.110	0.111	0.111	0.000	0.000	0.000	0.000
143	A	103	SER	0	0.053	-0.072	15.955	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	103	SER	0	-0.014	0.066	16.772	0.009	0.009	0.000	0.000	0.000	0.000
145	A	104	ASN	0	0.072	-0.063	16.926	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	104	ASN	0	-0.123	0.051	20.623	0.002	0.002	0.000	0.000	0.000	0.000
147	A	105	SER	0	0.073	-0.067	18.248	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	105	SER	0	-0.026	0.040	19.209	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	106	VAL	0	0.052	-0.079	17.055	0.027	0.027	0.000	0.000	0.000	0.000
150	A	106	VAL	0	-0.049	0.120	16.119	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	107	ARG	0	0.148	-0.083	17.370	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	107	ARG	1	0.675	0.958	17.036	-0.196	-0.196	0.000	0.000	0.000	0.000
153	A	108	TYR	0	0.124	-0.092	18.090	0.007	0.007	0.000	0.000	0.000	0.000
154	A	108	TYR	0	-0.153	0.068	22.098	0.003	0.003	0.000	0.000	0.000	0.000
155	A	109	MET	0	0.000	-0.139	18.316	0.005	0.005	0.000	0.000	0.000	0.000
156	A	109	MET	0	-0.112	0.113	14.740	0.002	0.002	0.000	0.000	0.000	0.000
157	A	110	GLY	0	0.006	-0.095	19.735	0.004	0.004	0.000	0.000	0.000	0.000
158	A	111	ALA	0	0.144	0.018	20.428	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	111	ALA	0	-0.042	0.129	23.266	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	112	PRO	0	-0.075	-0.141	17.861	0.018	0.018	0.000	0.000	0.000	0.000
161	A	113	GLY	0	0.059	0.022	19.419	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	114	ALA	0	0.055	-0.010	21.133	0.008	0.008	0.000	0.000	0.000	0.000
163	A	114	ALA	0	-0.052	0.137	21.832	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	115	GLY	0	-0.036	-0.136	19.959	0.004	0.004	0.000	0.000	0.000	0.000
165	A	116	LYS	0	0.117	0.004	20.692	0.019	0.019	0.000	0.000	0.000	0.000
166	A	116	LYS	1	0.737	1.044	25.053	-0.108	-0.108	0.000	0.000	0.000	0.000
167	A	117	PRO	0	0.061	-0.066	22.208	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	118	SER	0	0.044	0.035	23.795	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	118	SER	0	-0.049	0.068	27.707	0.003	0.003	0.000	0.000	0.000	0.000
170	A	119	LYS	0	0.217	-0.052	26.059	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	119	LYS	1	0.771	1.020	22.339	-0.121	-0.121	0.000	0.000	0.000	0.000
172	A	120	GLU	0	0.042	-0.142	26.072	0.006	0.006	0.000	0.000	0.000	0.000
173	A	120	GLU	-1	-0.904	-0.799	28.571	0.102	0.102	0.000	0.000	0.000	0.000
174	A	121	MET	0	0.065	-0.108	27.750	0.004	0.004	0.000	0.000	0.000	0.000
175	A	121	MET	0	-0.075	0.121	27.961	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	122	ALA	0	0.136	-0.093	23.738	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	122	ALA	0	-0.086	0.100	22.732	0.004	0.004	0.000	0.000	0.000	0.000
178	A	123	PRO	0	-0.026	-0.133	24.099	0.000	0.000	0.000	0.000	0.000	0.000
179	A	124	PHE	0	0.069	0.013	25.775	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	124	PHE	0	-0.091	0.098	28.615	0.000	0.000	0.000	0.000	0.000	0.000
181	A	125	TYR	0	0.122	-0.060	23.969	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	125	TYR	0	-0.116	0.077	23.174	0.003	0.003	0.000	0.000	0.000	0.000
183	A	126	VAL	0	0.105	-0.103	22.071	0.002	0.002	0.000	0.000	0.000	0.000
184	A	126	VAL	0	-0.112	0.078	21.640	0.003	0.003	0.000	0.000	0.000	0.000
185	A	127	LEU	0	0.029	-0.115	21.785	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	127	LEU	0	-0.060	0.114	21.384	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	128	LYS	0	0.112	-0.080	21.541	0.010	0.010	0.000	0.000	0.000	0.000
188	A	128	LYS	1	0.794	1.018	22.581	-0.085	-0.085	0.000	0.000	0.000	0.000
189	A	129	LYS	0	0.145	-0.096	21.705	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	129	LYS	1	0.704	1.017	17.344	0.032	0.032	0.000	0.000	0.000	0.000
191	A	130	THR	0	-0.160	-0.175	22.772	0.001	0.001	0.000	0.000	0.000	0.000
192	A	130	THR	0	0.066	0.050	26.261	0.001	0.001	0.000	0.000	0.000	0.000

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