FMO DATABASE

FMODB ID: 4QR2N

Calculation Name: 5HYC-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5HYC

Chain ID: B

ChEMBL ID:

UniProt ID: G4NCW2

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-932304.860447
FMO2-HF: Nuclear repulsion	884715.99719
FMO2-HF: Total energy	-47588.863257
FMO2-MP2: Total energy	-47725.683344

3D Structure Molmil

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:3:ALA)

Summations of interaction energy for fragment #1(B:3:ALA)

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.
-10.467	-11.953	9.501	-4.123	-3.893	-0.029

Interaction energy analysis for fragmet #1(B:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.167 / q_NPA : 0.048

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	4	GLN	0	-0.024	0.121	3.591	-0.182	0.435	0.016	-0.213	-0.420	0.001
5	B	5	GLY	0	-0.005	-0.067	3.880	-1.551	0.496	-0.014	-1.234	-0.800	0.005
6	B	6	PRO	0	-0.052	-0.031	7.143	0.393	0.393	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.094	0.023	10.141	-0.081	-0.081	0.000	0.000	0.000	0.000
8	B	7	SER	0	-0.049	0.057	11.556	0.027	0.027	0.000	0.000	0.000	0.000
9	B	8	PRO	0	-0.079	-0.113	12.063	0.065	0.065	0.000	0.000	0.000	0.000
10	B	9	ILE	0	0.093	-0.003	15.378	0.045	0.045	0.000	0.000	0.000	0.000
11	B	9	ILE	0	-0.061	0.131	17.304	0.006	0.006	0.000	0.000	0.000	0.000
12	B	10	PRO	0	-0.003	-0.091	15.692	-0.009	-0.009	0.000	0.000	0.000	0.000
13	B	11	THR	0	0.100	0.036	14.784	0.006	0.006	0.000	0.000	0.000	0.000
14	B	11	THR	0	-0.022	0.084	12.633	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	12	ASN	0	0.130	-0.049	15.933	0.030	0.030	0.000	0.000	0.000	0.000
16	B	12	ASN	0	-0.113	0.064	18.947	0.016	0.016	0.000	0.000	0.000	0.000
17	B	13	ARG	0	0.104	-0.079	19.431	0.027	0.027	0.000	0.000	0.000	0.000
18	B	13	ARG	1	0.733	0.979	20.503	0.127	0.127	0.000	0.000	0.000	0.000
19	B	14	LEU	0	0.043	-0.116	17.499	0.011	0.011	0.000	0.000	0.000	0.000
20	B	14	LEU	0	-0.040	0.103	14.924	0.001	0.001	0.000	0.000	0.000	0.000
21	B	15	LYS	0	0.140	-0.052	18.909	0.008	0.008	0.000	0.000	0.000	0.000
22	B	15	LYS	1	0.821	1.040	18.862	-0.079	-0.079	0.000	0.000	0.000	0.000
23	B	16	GLN	0	0.067	-0.086	20.142	0.020	0.020	0.000	0.000	0.000	0.000
24	B	16	GLN	0	-0.119	0.069	23.641	-0.009	-0.009	0.000	0.000	0.000	0.000
25	B	17	ILE	0	0.141	-0.049	22.501	0.016	0.016	0.000	0.000	0.000	0.000
26	B	17	ILE	0	-0.133	0.067	21.076	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	18	ALA	0	0.115	-0.089	21.342	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	18	ALA	0	-0.075	0.088	20.532	0.002	0.002	0.000	0.000	0.000	0.000
29	B	19	ALA	0	0.083	-0.085	22.656	0.008	0.008	0.000	0.000	0.000	0.000
30	B	19	ALA	0	-0.088	0.083	24.275	0.002	0.002	0.000	0.000	0.000	0.000
31	B	20	ASP	0	0.020	-0.102	25.216	0.013	0.013	0.000	0.000	0.000	0.000
32	B	20	ASP	-1	-0.974	-0.873	26.939	-0.059	-0.059	0.000	0.000	0.000	0.000
33	B	21	ALA	0	0.200	-0.048	26.493	0.008	0.008	0.000	0.000	0.000	0.000
34	B	21	ALA	0	-0.080	0.086	25.606	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	22	CYS	0	0.056	-0.132	26.590	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	22	CYS	0	-0.159	0.071	24.816	0.005	0.005	0.000	0.000	0.000	0.000
37	B	23	ASN	0	0.057	-0.069	27.812	0.008	0.008	0.000	0.000	0.000	0.000
38	B	23	ASN	0	-0.118	0.062	29.235	0.008	0.008	0.000	0.000	0.000	0.000
39	B	24	ASP	0	0.111	-0.095	30.775	0.008	0.008	0.000	0.000	0.000	0.000
40	B	24	ASP	-1	-1.020	-0.858	31.227	-0.046	-0.046	0.000	0.000	0.000	0.000
41	B	25	ALA	0	0.100	-0.073	30.999	0.001	0.001	0.000	0.000	0.000	0.000
42	B	25	ALA	0	-0.110	0.078	30.225	0.000	0.000	0.000	0.000	0.000	0.000
43	B	26	ILE	0	-0.053	-0.132	31.640	0.000	0.000	0.000	0.000	0.000	0.000
44	B	26	ILE	0	-0.040	0.098	29.361	0.001	0.001	0.000	0.000	0.000	0.000
45	B	27	GLY	0	0.054	-0.086	32.942	0.008	0.008	0.000	0.000	0.000	0.000
46	B	28	SER	0	0.038	0.009	34.011	0.007	0.007	0.000	0.000	0.000	0.000
47	B	28	SER	0	-0.047	0.059	37.721	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	29	ALA	0	0.045	-0.092	35.943	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	29	ALA	0	-0.084	0.096	35.059	0.000	0.000	0.000	0.000	0.000	0.000
50	B	30	GLU	0	0.116	-0.094	36.627	0.005	0.005	0.000	0.000	0.000	0.000
51	B	30	GLU	-1	-1.033	-0.881	40.776	0.024	0.024	0.000	0.000	0.000	0.000
52	B	31	PHE	0	0.085	-0.047	36.860	0.004	0.004	0.000	0.000	0.000	0.000
53	B	31	PHE	0	-0.122	0.063	38.249	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	32	TYR	0	0.142	-0.111	34.587	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	32	TYR	0	-0.100	0.085	30.902	0.002	0.002	0.000	0.000	0.000	0.000
56	B	33	ASP	0	0.128	-0.101	35.345	0.003	0.003	0.000	0.000	0.000	0.000
57	B	33	ASP	-1	-0.953	-0.806	37.398	0.014	0.014	0.000	0.000	0.000	0.000
58	B	34	HIS	0	0.149	-0.072	34.455	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	34	HIS	0	-0.040	0.116	32.355	0.005	0.005	0.000	0.000	0.000	0.000
60	B	35	ALA	0	0.085	-0.087	34.923	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	35	ALA	0	-0.088	0.101	39.050	0.000	0.000	0.000	0.000	0.000	0.000
62	B	36	LYS	0	0.036	-0.114	36.197	-0.006	-0.006	0.000	0.000	0.000	0.000
63	B	36	LYS	1	0.823	1.037	36.310	-0.007	-0.007	0.000	0.000	0.000	0.000
64	B	37	THR	0	0.030	-0.115	31.831	-0.007	-0.007	0.000	0.000	0.000	0.000
65	B	37	THR	0	-0.081	0.067	30.750	0.000	0.000	0.000	0.000	0.000	0.000
66	B	38	GLU	0	0.096	-0.083	30.957	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	38	GLU	-1	-0.997	-0.845	31.449	-0.028	-0.028	0.000	0.000	0.000	0.000
68	B	39	GLN	0	0.087	-0.097	31.292	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	39	GLN	0	-0.099	0.094	35.218	0.002	0.002	0.000	0.000	0.000	0.000
70	B	40	TRP	0	0.081	-0.100	31.756	-0.010	-0.010	0.000	0.000	0.000	0.000
71	B	40	TRP	0	-0.070	0.096	31.124	0.003	0.003	0.000	0.000	0.000	0.000
72	B	41	ASN	0	0.162	-0.051	27.683	-0.007	-0.007	0.000	0.000	0.000	0.000
73	B	41	ASN	0	-0.119	0.073	25.048	0.005	0.005	0.000	0.000	0.000	0.000
74	B	42	HIS	0	0.116	-0.074	27.137	-0.011	-0.011	0.000	0.000	0.000	0.000
75	B	42	HIS	0	-0.112	0.073	30.665	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	43	GLN	0	0.076	-0.109	28.776	-0.015	-0.015	0.000	0.000	0.000	0.000
77	B	43	GLN	0	-0.059	0.119	31.195	0.003	0.003	0.000	0.000	0.000	0.000
78	B	44	ILE	0	0.106	-0.074	26.619	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	44	ILE	0	-0.079	0.106	24.473	0.001	0.001	0.000	0.000	0.000	0.000
80	B	45	ILE	0	0.104	-0.101	23.837	-0.013	-0.013	0.000	0.000	0.000	0.000
81	B	45	ILE	0	-0.115	0.099	23.043	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	46	ASN	0	0.084	-0.088	24.498	-0.024	-0.024	0.000	0.000	0.000	0.000
83	B	46	ASN	0	-0.109	0.070	27.946	-0.007	-0.007	0.000	0.000	0.000	0.000
84	B	47	THR	0	0.007	-0.097	26.969	-0.020	-0.020	0.000	0.000	0.000	0.000
85	B	47	THR	0	-0.034	0.070	27.334	0.001	0.001	0.000	0.000	0.000	0.000
86	B	48	ILE	0	0.122	-0.078	22.727	-0.011	-0.011	0.000	0.000	0.000	0.000
87	B	48	ILE	0	-0.103	0.100	20.639	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	49	LEU	0	0.108	-0.095	22.327	-0.027	-0.027	0.000	0.000	0.000	0.000
89	B	49	LEU	0	-0.097	0.099	21.384	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	50	LYS	0	0.083	-0.113	23.369	-0.029	-0.029	0.000	0.000	0.000	0.000
91	B	50	LYS	1	0.815	1.056	27.632	0.165	0.165	0.000	0.000	0.000	0.000
92	B	51	ALA	0	0.077	-0.101	24.536	-0.009	-0.009	0.000	0.000	0.000	0.000
93	B	51	ALA	0	-0.046	0.111	23.750	0.004	0.004	0.000	0.000	0.000	0.000
94	B	52	VAL	0	0.037	-0.120	20.062	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	52	VAL	0	-0.069	0.105	18.844	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	53	ILE	0	0.106	-0.057	21.135	-0.043	-0.043	0.000	0.000	0.000	0.000
97	B	53	ILE	0	-0.075	0.090	22.267	0.000	0.000	0.000	0.000	0.000	0.000
98	B	54	ALA	0	0.071	-0.089	22.906	-0.021	-0.021	0.000	0.000	0.000	0.000
99	B	54	ALA	0	-0.108	0.072	26.364	0.006	0.006	0.000	0.000	0.000	0.000
100	B	55	GLU	0	0.010	-0.098	23.314	0.000	0.000	0.000	0.000	0.000	0.000
101	B	55	GLU	-1	-0.856	-0.771	22.652	-0.167	-0.167	0.000	0.000	0.000	0.000
102	B	56	SER	0	0.035	-0.102	19.676	0.004	0.004	0.000	0.000	0.000	0.000
103	B	56	SER	0	-0.053	0.041	18.872	-0.017	-0.017	0.000	0.000	0.000	0.000
104	B	57	GLN	0	0.025	-0.089	20.444	-0.052	-0.052	0.000	0.000	0.000	0.000
105	B	57	GLN	0	-0.054	0.091	21.473	-0.028	-0.028	0.000	0.000	0.000	0.000
106	B	58	PRO	0	-0.020	-0.125	22.935	0.028	0.028	0.000	0.000	0.000	0.000
107	B	59	SER	0	0.044	0.054	25.960	0.001	0.001	0.000	0.000	0.000	0.000
108	B	59	SER	0	-0.033	0.069	27.359	0.000	0.000	0.000	0.000	0.000	0.000
109	B	60	ASP	0	0.045	-0.086	28.980	0.017	0.017	0.000	0.000	0.000	0.000
110	B	60	ASP	-1	-0.829	-0.789	31.763	-0.178	-0.178	0.000	0.000	0.000	0.000
111	B	61	SER	0	-0.068	-0.126	30.646	-0.018	-0.018	0.000	0.000	0.000	0.000
112	B	61	SER	0	-0.021	0.061	34.784	0.006	0.006	0.000	0.000	0.000	0.000
113	B	62	THR	0	-0.077	-0.076	30.896	0.004	0.004	0.000	0.000	0.000	0.000
114	B	62	THR	0	-0.081	0.033	28.827	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	63	THR	0	0.091	-0.116	26.746	0.000	0.000	0.000	0.000	0.000	0.000
116	B	63	THR	0	-0.030	0.096	25.218	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	64	PRO	0	-0.058	-0.099	25.418	0.011	0.011	0.000	0.000	0.000	0.000
118	B	65	PRO	0	0.028	0.001	23.088	-0.015	-0.015	0.000	0.000	0.000	0.000
119	B	66	GLN	0	0.034	0.012	20.301	0.005	0.005	0.000	0.000	0.000	0.000
120	B	66	GLN	0	-0.086	0.081	18.547	0.037	0.037	0.000	0.000	0.000	0.000
121	B	67	PHE	0	0.028	-0.133	17.109	-0.086	-0.086	0.000	0.000	0.000	0.000
122	B	67	PHE	0	-0.021	0.111	13.570	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	68	LYS	0	0.133	-0.077	16.967	0.083	0.083	0.000	0.000	0.000	0.000
124	B	68	LYS	1	0.805	1.037	16.788	0.527	0.527	0.000	0.000	0.000	0.000
125	B	69	PHE	0	0.048	-0.101	16.204	-0.099	-0.099	0.000	0.000	0.000	0.000
126	B	69	PHE	0	-0.059	0.103	16.093	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	70	ALA	0	0.106	-0.092	16.394	0.036	0.036	0.000	0.000	0.000	0.000
128	B	70	ALA	0	-0.101	0.097	15.904	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	71	VAL	0	0.057	-0.116	16.689	-0.032	-0.032	0.000	0.000	0.000	0.000
130	B	71	VAL	0	-0.076	0.112	19.107	0.000	0.000	0.000	0.000	0.000	0.000
131	B	72	ASN	0	0.102	-0.071	18.496	0.001	0.001	0.000	0.000	0.000	0.000
132	B	72	ASN	0	-0.112	0.062	17.989	0.022	0.022	0.000	0.000	0.000	0.000
133	B	73	SER	0	0.075	-0.080	19.747	0.003	0.003	0.000	0.000	0.000	0.000
134	B	73	SER	0	-0.012	0.077	22.866	0.001	0.001	0.000	0.000	0.000	0.000
135	B	74	THR	0	0.003	-0.081	22.252	-0.015	-0.015	0.000	0.000	0.000	0.000
136	B	74	THR	0	-0.054	0.076	21.452	0.005	0.005	0.000	0.000	0.000	0.000
137	B	75	ILE	0	0.101	-0.082	23.704	0.018	0.018	0.000	0.000	0.000	0.000
138	B	75	ILE	0	-0.039	0.112	27.327	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	76	VAL	0	0.033	-0.124	26.498	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	76	VAL	0	-0.105	0.100	24.442	0.004	0.004	0.000	0.000	0.000	0.000
141	B	77	GLN	0	0.153	-0.073	27.667	0.002	0.002	0.000	0.000	0.000	0.000
142	B	77	GLN	0	-0.100	0.085	32.045	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	78	HIS	0	0.021	-0.134	30.322	0.012	0.012	0.000	0.000	0.000	0.000
144	B	78	HIS	0	-0.121	0.083	29.140	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	79	LEU	0	0.035	-0.124	31.398	-0.009	-0.009	0.000	0.000	0.000	0.000
146	B	79	LEU	0	-0.088	0.089	30.218	0.003	0.003	0.000	0.000	0.000	0.000
147	B	80	VAL	0	0.068	-0.087	33.160	0.001	0.001	0.000	0.000	0.000	0.000
148	B	80	VAL	0	-0.078	0.110	37.186	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	81	PRO	0	0.020	-0.089	36.313	0.008	0.008	0.000	0.000	0.000	0.000
150	B	82	SER	0	-0.081	-0.072	37.363	-0.007	-0.007	0.000	0.000	0.000	0.000
151	B	82	SER	0	0.054	0.063	37.916	0.003	0.003	0.000	0.000	0.000	0.000
152	B	112	ARG	0	0.153	0.083	24.328	0.007	0.007	0.000	0.000	0.000	0.000
153	B	112	ARG	1	0.849	1.015	26.065	-0.164	-0.164	0.000	0.000	0.000	0.000
154	B	113	GLY	0	0.006	-0.124	25.897	0.009	0.009	0.000	0.000	0.000	0.000
155	B	114	MET	0	0.052	-0.007	23.854	-0.007	-0.007	0.000	0.000	0.000	0.000
156	B	114	MET	0	-0.052	0.115	21.587	-0.010	-0.010	0.000	0.000	0.000	0.000
157	B	115	HIS	0	0.071	-0.086	19.718	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	115	HIS	0	-0.062	0.089	15.211	-0.024	-0.024	0.000	0.000	0.000	0.000
159	B	116	SER	0	0.039	-0.081	17.158	-0.027	-0.027	0.000	0.000	0.000	0.000
160	B	116	SER	0	-0.030	0.068	17.099	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	117	ALA	0	0.031	-0.098	13.019	0.014	0.014	0.000	0.000	0.000	0.000
162	B	117	ALA	0	-0.059	0.100	11.951	0.033	0.033	0.000	0.000	0.000	0.000
163	B	118	THR	0	-0.078	-0.090	10.950	-0.043	-0.043	0.000	0.000	0.000	0.000
164	B	118	THR	0	0.015	0.052	10.167	0.003	0.003	0.000	0.000	0.000	0.000
165	B	119	GLY	0	0.045	-0.078	7.537	0.253	0.253	0.000	0.000	0.000	0.000
166	B	120	ALA	0	0.038	-0.015	6.819	0.042	0.042	0.000	0.000	0.000	0.000
167	B	120	ALA	0	-0.028	0.104	6.839	-0.043	-0.043	0.000	0.000	0.000	0.000
168	B	121	PHE	0	0.098	-0.087	6.634	0.005	0.005	0.000	0.000	0.000	0.000
169	B	121	PHE	0	-0.122	0.089	8.162	0.005	0.005	0.000	0.000	0.000	0.000
170	B	122	TRP	0	0.088	-0.059	6.816	0.387	0.387	0.000	0.000	0.000	0.000
171	B	122	TRP	0	-0.096	0.059	3.717	1.373	1.525	-0.001	-0.052	-0.099	0.000
172	B	123	ASN	0	0.178	-0.024	7.239	-0.251	-0.251	0.000	0.000	0.000	0.000
173	B	123	ASN	0	-0.162	0.051	9.620	-0.122	-0.122	0.000	0.000	0.000	0.000
174	B	124	ASP	0	0.081	-0.115	3.950	1.115	1.224	0.000	-0.070	-0.039	0.000
175	B	124	ASP	-1	-0.877	-0.819	1.878	-11.405	-15.853	9.501	-2.537	-2.516	-0.035
176	B	125	LYS	0	0.064	-0.082	4.263	-1.556	-1.519	-0.001	-0.017	-0.019	0.000
177	B	125	LYS	1	0.797	1.020	7.266	1.873	1.873	0.000	0.000	0.000	0.000
178	B	126	THR	0	-0.097	-0.134	7.052	0.464	0.464	0.000	0.000	0.000	0.000
179	B	126	THR	0	-0.057	0.014	10.828	0.031	0.031	0.000	0.000	0.000	0.000
180	B	127	ASP	0	0.092	-0.096	8.186	0.441	0.441	0.000	0.000	0.000	0.000
181	B	127	ASP	-1	-0.807	-0.752	8.246	-1.582	-1.582	0.000	0.000	0.000	0.000
182	B	128	GLY	0	0.037	-0.073	6.856	-0.947	-0.947	0.000	0.000	0.000	0.000
183	B	129	MET	0	0.067	0.001	7.967	0.182	0.182	0.000	0.000	0.000	0.000
184	B	129	MET	0	-0.083	0.090	7.697	0.100	0.100	0.000	0.000	0.000	0.000
185	B	130	TRP	0	0.089	-0.086	9.315	0.077	0.077	0.000	0.000	0.000	0.000
186	B	130	TRP	0	-0.071	0.100	11.958	-0.016	-0.016	0.000	0.000	0.000	0.000
187	B	131	THR	0	-0.006	-0.077	12.025	-0.054	-0.054	0.000	0.000	0.000	0.000
188	B	131	THR	0	-0.031	0.051	12.820	0.011	0.011	0.000	0.000	0.000	0.000
189	B	132	TYR	0	0.065	-0.093	14.609	0.027	0.027	0.000	0.000	0.000	0.000
190	B	132	TYR	0	-0.087	0.066	18.024	-0.004	-0.004	0.000	0.000	0.000	0.000
191	B	133	LYS	0	0.095	-0.103	18.021	-0.006	-0.006	0.000	0.000	0.000	0.000
192	B	133	LYS	1	0.662	0.954	20.157	-0.168	-0.168	0.000	0.000	0.000	0.000
193	B	134	HIS	0	0.082	-0.082	21.138	0.007	0.007	0.000	0.000	0.000	0.000
194	B	134	HIS	0	-0.066	0.129	24.784	0.001	0.001	0.000	0.000	0.000	0.000
195	B	135	GLU	0	0.093	-0.124	24.690	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	135	GLU	-1	-0.956	-0.814	24.174	0.179	0.179	0.000	0.000	0.000	0.000
197	B	136	GLY	0	-0.007	-0.087	26.099	-0.013	-0.013	0.000	0.000	0.000	0.000
198	B	137	ASP	0	0.036	-0.005	29.800	0.014	0.014	0.000	0.000	0.000	0.000
199	B	137	ASP	-1	-0.867	-0.798	33.069	0.061	0.061	0.000	0.000	0.000	0.000
200	B	138	GLU	0	0.135	-0.107	32.730	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	138	GLU	-1	-1.048	-0.875	35.471	0.088	0.088	0.000	0.000	0.000	0.000
202	B	139	SER	0	-0.026	-0.108	35.337	0.000	0.000	0.000	0.000	0.000	0.000
203	B	139	SER	0	-0.101	0.021	36.995	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	140	LYS	0	0.149	-0.076	33.747	-0.004	-0.004	0.000	0.000	0.000	0.000
205	B	140	LYS	1	0.699	1.003	32.075	-0.031	-0.031	0.000	0.000	0.000	0.000
206	B	141	GLY	0	0.009	-0.095	34.326	-0.004	-0.004	0.000	0.000	0.000	0.000
207	B	142	MET	0	0.041	-0.028	30.702	0.003	0.003	0.000	0.000	0.000	0.000
208	B	142	MET	0	-0.109	0.094	30.371	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	143	ASP	0	0.101	-0.061	26.338	-0.006	-0.006	0.000	0.000	0.000	0.000
210	B	143	ASP	-1	-0.852	-0.774	25.323	0.136	0.136	0.000	0.000	0.000	0.000
211	B	144	VAL	0	-0.001	-0.125	25.078	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	144	VAL	0	-0.041	0.116	23.932	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	145	VAL	0	0.115	-0.091	20.848	0.003	0.003	0.000	0.000	0.000	0.000
214	B	145	VAL	0	-0.084	0.100	18.885	0.005	0.005	0.000	0.000	0.000	0.000
215	B	146	VAL	0	0.038	-0.110	19.557	-0.014	-0.014	0.000	0.000	0.000	0.000
216	B	146	VAL	0	-0.070	0.103	19.100	-0.004	-0.004	0.000	0.000	0.000	0.000
217	B	147	MET	0	0.142	-0.095	15.624	0.041	0.041	0.000	0.000	0.000	0.000
218	B	147	MET	0	-0.120	0.101	13.436	0.020	0.020	0.000	0.000	0.000	0.000
219	B	148	LEU	0	0.089	-0.095	14.809	0.001	0.001	0.000	0.000	0.000	0.000
220	B	148	LEU	0	-0.114	0.096	14.859	0.003	0.003	0.000	0.000	0.000	0.000
221	B	149	ILE	0	0.085	-0.096	12.090	0.009	0.009	0.000	0.000	0.000	0.000
222	B	149	ILE	0	-0.094	0.089	10.999	0.007	0.007	0.000	0.000	0.000	0.000
223	B	150	TRP	0	0.062	-0.084	11.760	0.118	0.118	0.000	0.000	0.000	0.000
224	B	150	TRP	0	-0.076	0.106	8.992	0.132	0.132	0.000	0.000	0.000	0.000
225	B	151	ILE	0	0.077	-0.103	11.349	-0.264	-0.264	0.000	0.000	0.000	0.000
226	B	151	ILE	0	-0.125	0.086	10.877	0.023	0.023	0.000	0.000	0.000	0.000
227	B	152	ALA	0	0.178	-0.069	12.759	0.190	0.190	0.000	0.000	0.000	0.000
228	B	152	ALA	0	-0.073	0.108	13.462	-0.020	-0.020	0.000	0.000	0.000	0.000
229	B	153	VAL	0	-0.127	-0.141	14.691	0.027	0.027	0.000	0.000	0.000	0.000
230	B	153	VAL	0	0.058	0.033	17.483	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:3:ALA)