FMO DATABASE

FMODB ID: VV831

Calculation Name: 5HYC-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5HYC

Chain ID: A

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1011177.65861
FMO2-HF: Nuclear repulsion	960640.802539
FMO2-HF: Total energy	-50536.85607
FMO2-MP2: Total energy	-50682.51001

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(A:5:GLY)

Summations of interaction energy for fragment #1(A:5:GLY)

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.
-13.724	-12.877	11.558	-6.339	-6.068	-0.062

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.006

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	7	SER	0	0.067	0.033	3.885	-1.421	-0.645	-0.002	-0.453	-0.321	0.001
4	A	7	SER	0	-0.058	0.054	7.464	0.156	0.156	0.000	0.000	0.000	0.000
5	A	8	PRO	0	-0.051	-0.107	6.702	0.226	0.226	0.000	0.000	0.000	0.000
6	A	9	ILE	0	0.085	0.001	9.092	0.141	0.141	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.060	0.136	12.301	0.014	0.014	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.006	-0.096	10.744	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.102	0.033	11.539	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.024	0.085	9.816	0.002	0.002	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.105	-0.050	12.455	0.022	0.022	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.110	0.054	16.525	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	ARG	0	0.094	-0.087	15.503	0.027	0.027	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.744	0.993	15.858	0.150	0.150	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.061	-0.104	13.628	0.009	0.009	0.000	0.000	0.000	0.000
16	A	14	LEU	0	-0.046	0.098	10.573	0.002	0.002	0.000	0.000	0.000	0.000
17	A	15	LYS	0	0.143	-0.057	15.121	0.005	0.005	0.000	0.000	0.000	0.000
18	A	15	LYS	1	0.823	1.043	16.527	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	16	GLN	0	0.094	-0.090	17.323	0.011	0.011	0.000	0.000	0.000	0.000
20	A	16	GLN	0	-0.176	0.044	20.335	0.009	0.009	0.000	0.000	0.000	0.000
21	A	17	ILE	0	0.132	-0.066	18.365	0.019	0.019	0.000	0.000	0.000	0.000
22	A	17	ILE	0	-0.120	0.076	16.564	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	18	ALA	0	0.123	-0.083	18.246	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	18	ALA	0	-0.076	0.082	17.279	0.002	0.002	0.000	0.000	0.000	0.000
25	A	19	ALA	0	0.081	-0.094	19.344	0.006	0.006	0.000	0.000	0.000	0.000
26	A	19	ALA	0	-0.093	0.089	21.860	0.002	0.002	0.000	0.000	0.000	0.000
27	A	20	ASP	0	0.004	-0.107	22.449	0.012	0.012	0.000	0.000	0.000	0.000
28	A	20	ASP	-1	-0.903	-0.827	22.964	-0.080	-0.080	0.000	0.000	0.000	0.000
29	A	21	ALA	0	0.200	-0.046	22.347	0.009	0.009	0.000	0.000	0.000	0.000
30	A	21	ALA	0	-0.079	0.084	21.625	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	22	CYS	0	0.040	-0.134	23.272	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	22	CYS	0	-0.158	0.069	21.798	0.004	0.004	0.000	0.000	0.000	0.000
33	A	23	ASN	0	0.065	-0.068	24.736	0.006	0.006	0.000	0.000	0.000	0.000
34	A	23	ASN	0	-0.113	0.067	26.573	0.006	0.006	0.000	0.000	0.000	0.000
35	A	24	ASP	0	0.126	-0.097	27.191	0.008	0.008	0.000	0.000	0.000	0.000
36	A	24	ASP	-1	-1.027	-0.857	27.098	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	25	ALA	0	0.086	-0.079	27.285	0.002	0.002	0.000	0.000	0.000	0.000
38	A	25	ALA	0	-0.103	0.078	26.683	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	26	ILE	0	-0.052	-0.127	28.568	0.001	0.001	0.000	0.000	0.000	0.000
40	A	26	ILE	0	-0.049	0.094	27.553	0.001	0.001	0.000	0.000	0.000	0.000
41	A	27	GLY	0	0.071	-0.079	30.270	0.007	0.007	0.000	0.000	0.000	0.000
42	A	28	SER	0	0.039	0.014	31.801	0.006	0.006	0.000	0.000	0.000	0.000
43	A	28	SER	0	-0.055	0.056	35.057	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	29	ALA	0	0.058	-0.094	33.737	0.001	0.001	0.000	0.000	0.000	0.000
45	A	29	ALA	0	-0.090	0.094	33.049	0.000	0.000	0.000	0.000	0.000	0.000
46	A	30	GLU	0	0.115	-0.093	35.006	0.002	0.002	0.000	0.000	0.000	0.000
47	A	30	GLU	-1	-1.012	-0.864	38.835	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	31	PHE	0	0.079	-0.065	36.353	0.003	0.003	0.000	0.000	0.000	0.000
49	A	31	PHE	0	-0.122	0.063	37.881	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	32	TYR	0	0.162	-0.090	33.546	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	32	TYR	0	-0.084	0.097	30.354	0.001	0.001	0.000	0.000	0.000	0.000
52	A	33	ASP	0	0.127	-0.107	33.825	0.002	0.002	0.000	0.000	0.000	0.000
53	A	33	ASP	-1	-0.952	-0.804	35.402	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	34	HIS	0	0.094	-0.064	33.149	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	34	HIS	0	-0.043	0.089	34.413	0.002	0.002	0.000	0.000	0.000	0.000
56	A	35	ALA	0	0.122	-0.083	33.330	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	35	ALA	0	-0.087	0.105	37.242	0.000	0.000	0.000	0.000	0.000	0.000
58	A	36	LYS	0	0.014	-0.132	33.469	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	36	LYS	1	0.844	1.056	33.409	0.027	0.027	0.000	0.000	0.000	0.000
60	A	37	THR	0	0.034	-0.098	29.742	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	37	THR	0	-0.088	0.053	28.943	0.000	0.000	0.000	0.000	0.000	0.000
62	A	38	GLU	0	0.095	-0.083	28.197	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	38	GLU	-1	-0.989	-0.840	29.266	-0.056	-0.056	0.000	0.000	0.000	0.000
64	A	39	GLN	0	0.089	-0.113	28.107	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	39	GLN	0	-0.059	0.108	31.756	0.002	0.002	0.000	0.000	0.000	0.000
66	A	40	TRP	0	0.059	-0.075	28.282	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	40	TRP	0	-0.071	0.093	27.979	0.002	0.002	0.000	0.000	0.000	0.000
68	A	41	ASN	0	0.130	-0.066	24.327	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	41	ASN	0	-0.092	0.086	23.957	0.000	0.000	0.000	0.000	0.000	0.000
70	A	42	HIS	0	0.120	-0.070	23.580	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	42	HIS	0	-0.052	0.103	26.173	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	43	GLN	0	0.054	-0.114	24.570	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	43	GLN	0	-0.066	0.100	27.090	0.001	0.001	0.000	0.000	0.000	0.000
74	A	44	ILE	0	0.146	-0.051	22.790	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	44	ILE	0	-0.080	0.102	20.615	0.000	0.000	0.000	0.000	0.000	0.000
76	A	45	ILE	0	0.103	-0.098	19.680	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	45	ILE	0	-0.131	0.092	19.253	0.000	0.000	0.000	0.000	0.000	0.000
78	A	46	ASN	0	0.082	-0.086	19.924	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	46	ASN	0	-0.166	0.029	24.076	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	47	THR	0	-0.018	-0.105	21.740	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	47	THR	0	-0.024	0.075	22.664	0.003	0.003	0.000	0.000	0.000	0.000
82	A	48	ILE	0	0.142	-0.065	18.104	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	48	ILE	0	-0.107	0.091	16.076	0.000	0.000	0.000	0.000	0.000	0.000
84	A	49	LEU	0	0.071	-0.097	16.907	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	49	LEU	0	-0.098	0.084	15.795	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	50	LYS	0	0.097	-0.076	17.966	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	50	LYS	1	0.856	1.050	22.163	0.143	0.143	0.000	0.000	0.000	0.000
88	A	51	ALA	0	0.101	-0.078	19.563	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	51	ALA	0	-0.060	0.098	18.998	0.005	0.005	0.000	0.000	0.000	0.000
90	A	52	VAL	0	0.019	-0.125	14.618	0.013	0.013	0.000	0.000	0.000	0.000
91	A	52	VAL	0	-0.079	0.091	13.711	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	53	ILE	0	0.136	-0.041	15.306	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	53	ILE	0	-0.099	0.074	16.484	0.003	0.003	0.000	0.000	0.000	0.000
94	A	54	ALA	0	0.085	-0.104	17.141	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	54	ALA	0	-0.107	0.092	20.420	0.008	0.008	0.000	0.000	0.000	0.000
96	A	55	GLU	0	0.017	-0.106	17.413	0.006	0.006	0.000	0.000	0.000	0.000
97	A	55	GLU	-1	-0.882	-0.791	16.938	-0.198	-0.198	0.000	0.000	0.000	0.000
98	A	56	SER	0	0.038	-0.113	13.660	0.003	0.003	0.000	0.000	0.000	0.000
99	A	56	SER	0	-0.065	0.043	12.913	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	57	GLN	0	0.032	-0.093	14.549	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	57	GLN	0	-0.097	0.107	17.148	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	58	PRO	0	-0.032	-0.104	16.038	0.022	0.022	0.000	0.000	0.000	0.000
103	A	59	SER	0	0.105	0.020	18.230	0.007	0.007	0.000	0.000	0.000	0.000
104	A	59	SER	0	-0.055	0.073	22.096	0.000	0.000	0.000	0.000	0.000	0.000
105	A	60	ASP	0	0.058	-0.111	21.069	0.018	0.018	0.000	0.000	0.000	0.000
106	A	60	ASP	-1	-0.924	-0.769	21.134	-0.171	-0.171	0.000	0.000	0.000	0.000
107	A	61	SER	0	0.091	-0.071	21.425	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	61	SER	0	-0.028	0.083	24.728	0.007	0.007	0.000	0.000	0.000	0.000
109	A	62	THR	0	-0.057	-0.134	23.578	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	62	THR	0	-0.065	0.052	23.633	0.000	0.000	0.000	0.000	0.000	0.000
111	A	63	THR	0	-0.031	-0.111	18.988	0.004	0.004	0.000	0.000	0.000	0.000
112	A	63	THR	0	-0.065	0.070	17.003	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	64	PRO	0	-0.016	-0.103	18.382	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	65	PRO	0	0.013	-0.004	16.785	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	66	GLN	0	0.074	0.003	12.921	0.005	0.005	0.000	0.000	0.000	0.000
116	A	66	GLN	0	-0.051	0.103	12.023	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	67	PHE	0	0.002	-0.113	11.114	-0.080	-0.080	0.000	0.000	0.000	0.000
118	A	67	PHE	0	-0.018	0.113	6.676	0.004	0.004	0.000	0.000	0.000	0.000
119	A	68	LYS	0	0.080	-0.089	11.848	0.111	0.111	0.000	0.000	0.000	0.000
120	A	68	LYS	1	0.804	1.019	12.584	0.483	0.483	0.000	0.000	0.000	0.000
121	A	69	PHE	0	0.054	-0.102	11.185	-0.163	-0.163	0.000	0.000	0.000	0.000
122	A	69	PHE	0	-0.042	0.108	10.564	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	70	ALA	0	0.109	-0.097	12.331	0.060	0.060	0.000	0.000	0.000	0.000
124	A	70	ALA	0	-0.088	0.103	12.983	0.004	0.004	0.000	0.000	0.000	0.000
125	A	71	VAL	0	0.073	-0.115	13.076	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	71	VAL	0	-0.088	0.111	14.721	0.001	0.001	0.000	0.000	0.000	0.000
127	A	72	ASN	0	0.134	-0.058	15.504	0.006	0.006	0.000	0.000	0.000	0.000
128	A	72	ASN	0	-0.112	0.063	16.306	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	73	SER	0	0.038	-0.088	17.425	0.005	0.005	0.000	0.000	0.000	0.000
130	A	73	SER	0	-0.022	0.064	20.306	0.000	0.000	0.000	0.000	0.000	0.000
131	A	74	THR	0	0.000	-0.070	20.252	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	74	THR	0	-0.025	0.053	21.389	0.005	0.005	0.000	0.000	0.000	0.000
133	A	75	ILE	0	0.046	-0.084	22.769	0.006	0.006	0.000	0.000	0.000	0.000
134	A	75	ILE	0	-0.062	0.111	25.252	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	76	VAL	0	0.037	-0.132	26.019	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	76	VAL	0	-0.104	0.096	25.112	0.001	0.001	0.000	0.000	0.000	0.000
137	A	77	GLN	0	0.153	-0.072	27.899	0.002	0.002	0.000	0.000	0.000	0.000
138	A	77	GLN	0	-0.144	0.058	32.621	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	78	HIS	0	0.021	-0.124	31.399	0.004	0.004	0.000	0.000	0.000	0.000
140	A	78	HIS	0	-0.067	0.104	29.699	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	79	LEU	0	0.028	-0.128	32.764	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	79	LEU	0	-0.128	0.095	33.641	0.000	0.000	0.000	0.000	0.000	0.000
143	A	80	VAL	0	0.128	-0.086	35.590	0.002	0.002	0.000	0.000	0.000	0.000
144	A	80	VAL	0	-0.100	0.112	37.092	0.000	0.000	0.000	0.000	0.000	0.000
145	A	81	PRO	0	0.046	-0.070	38.685	0.001	0.001	0.000	0.000	0.000	0.000
146	A	82	SER	0	0.089	0.030	41.687	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	82	SER	0	-0.028	0.074	44.545	0.000	0.000	0.000	0.000	0.000	0.000
148	A	83	SER	0	0.019	-0.083	44.536	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	83	SER	0	0.019	0.095	46.316	0.000	0.000	0.000	0.000	0.000	0.000
150	A	84	LYS	0	-0.139	-0.137	43.213	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	84	LYS	1	0.940	0.971	43.276	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	104	ASP	0	0.084	-0.030	45.606	0.000	0.000	0.000	0.000	0.000	0.000
153	A	104	ASP	-1	-0.964	-0.816	44.538	0.017	0.017	0.000	0.000	0.000	0.000
154	A	105	GLY	0	-0.061	-0.134	44.361	0.002	0.002	0.000	0.000	0.000	0.000
155	A	106	LYS	0	-0.029	-0.053	41.072	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	106	LYS	1	0.895	1.054	40.079	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	107	PRO	0	0.033	-0.050	37.139	0.001	0.001	0.000	0.000	0.000	0.000
158	A	108	HIS	0	0.081	0.002	35.818	0.004	0.004	0.000	0.000	0.000	0.000
159	A	108	HIS	0	-0.110	0.075	34.404	0.001	0.001	0.000	0.000	0.000	0.000
160	A	109	VAL	0	0.091	-0.120	32.364	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	109	VAL	0	-0.089	0.142	30.802	0.001	0.001	0.000	0.000	0.000	0.000
162	A	110	GLY	0	0.034	-0.087	32.629	0.005	0.005	0.000	0.000	0.000	0.000
163	A	111	ARG	0	0.071	-0.029	29.943	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	111	ARG	1	0.731	0.958	27.023	-0.055	-0.055	0.000	0.000	0.000	0.000
165	A	112	ARG	0	0.032	-0.083	30.493	0.003	0.003	0.000	0.000	0.000	0.000
166	A	112	ARG	1	0.902	1.073	28.330	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	113	GLY	0	0.020	-0.098	28.262	0.005	0.005	0.000	0.000	0.000	0.000
168	A	114	MET	0	0.051	-0.014	25.150	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	114	MET	0	-0.066	0.097	22.555	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	115	HIS	0	0.074	-0.094	21.555	0.008	0.008	0.000	0.000	0.000	0.000
171	A	115	HIS	0	-0.061	0.094	18.296	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	116	SER	0	0.050	-0.087	18.489	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	116	SER	0	-0.024	0.087	16.740	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	117	ALA	0	0.007	-0.111	14.784	0.029	0.029	0.000	0.000	0.000	0.000
175	A	117	ALA	0	-0.050	0.108	15.024	0.006	0.006	0.000	0.000	0.000	0.000
176	A	118	THR	0	-0.052	-0.089	12.003	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	118	THR	0	-0.002	0.064	10.937	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	119	GLY	0	0.057	-0.076	11.164	0.106	0.106	0.000	0.000	0.000	0.000
179	A	120	ALA	0	0.057	-0.024	9.248	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	120	ALA	0	-0.036	0.109	8.491	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	121	PHE	0	0.078	-0.093	10.560	0.070	0.070	0.000	0.000	0.000	0.000
182	A	121	PHE	0	-0.119	0.092	12.478	0.006	0.006	0.000	0.000	0.000	0.000
183	A	122	TRP	0	0.030	-0.125	7.086	0.106	0.106	0.000	0.000	0.000	0.000
184	A	122	TRP	0	-0.020	0.110	5.010	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	123	ASN	0	0.168	-0.045	6.849	0.222	0.222	0.000	0.000	0.000	0.000
186	A	123	ASN	0	-0.127	0.082	7.065	0.131	0.131	0.000	0.000	0.000	0.000
187	A	124	ASP	0	0.097	-0.078	3.384	-1.249	-0.987	0.008	-0.095	-0.175	0.000
188	A	124	ASP	-1	-0.926	-0.825	4.517	0.812	0.872	-0.001	-0.032	-0.028	0.000
189	A	125	LYS	0	0.037	-0.105	2.013	-5.306	-5.415	4.998	-2.290	-2.600	-0.029
190	A	125	LYS	1	0.757	0.998	5.405	-0.466	-0.466	0.000	0.000	0.000	0.000
191	A	126	THR	0	-0.017	-0.104	3.314	-0.141	0.520	0.139	-0.386	-0.415	-0.003
192	A	126	THR	0	-0.037	0.029	5.530	0.254	0.254	0.000	0.000	0.000	0.000
193	A	127	ASP	0	0.110	-0.080	3.814	-0.299	-0.028	0.005	-0.137	-0.139	0.000
194	A	127	ASP	-1	-0.874	-0.779	4.790	-1.488	-1.454	-0.001	-0.008	-0.025	0.000
195	A	128	GLY	0	0.040	-0.089	1.969	-6.591	-8.026	6.407	-2.824	-2.147	-0.031
196	A	129	MET	0	0.057	0.010	3.686	0.059	0.245	0.006	-0.064	-0.128	0.000
197	A	129	MET	0	-0.080	0.089	6.501	0.034	0.034	0.000	0.000	0.000	0.000
198	A	130	TRP	0	0.075	-0.095	6.930	0.388	0.388	0.000	0.000	0.000	0.000
199	A	130	TRP	0	-0.054	0.105	8.832	-0.047	-0.047	0.000	0.000	0.000	0.000
200	A	131	THR	0	0.004	-0.090	9.642	-0.088	-0.088	0.000	0.000	0.000	0.000
201	A	131	THR	0	-0.031	0.049	12.087	0.050	0.050	0.000	0.000	0.000	0.000
202	A	132	TYR	0	-0.016	-0.103	13.275	0.052	0.052	0.000	0.000	0.000	0.000
203	A	132	TYR	0	-0.054	0.087	16.090	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	133	LYS	0	0.034	-0.130	16.744	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	133	LYS	1	0.883	1.073	16.316	-0.176	-0.176	0.000	0.000	0.000	0.000
206	A	134	HIS	0	0.110	-0.054	20.382	0.005	0.005	0.000	0.000	0.000	0.000
207	A	134	HIS	0	-0.070	0.120	22.855	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	135	GLU	0	0.104	-0.134	23.625	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	135	GLU	-1	-0.962	-0.806	23.825	0.081	0.081	0.000	0.000	0.000	0.000
210	A	136	GLY	0	-0.021	-0.092	26.017	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	137	ASP	0	0.057	-0.005	29.701	0.007	0.007	0.000	0.000	0.000	0.000
212	A	137	ASP	-1	-0.871	-0.800	32.992	0.015	0.015	0.000	0.000	0.000	0.000
213	A	138	GLU	0	0.141	-0.104	32.787	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	138	GLU	-1	-0.962	-0.826	36.275	0.026	0.026	0.000	0.000	0.000	0.000
215	A	139	SER	0	-0.024	-0.118	35.687	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	139	SER	0	-0.083	0.038	36.534	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	140	LYS	0	0.116	-0.080	33.065	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	140	LYS	1	0.714	1.012	31.388	0.010	0.010	0.000	0.000	0.000	0.000
219	A	141	GLY	0	0.021	-0.094	33.932	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	142	MET	0	0.021	-0.024	30.688	0.001	0.001	0.000	0.000	0.000	0.000
221	A	142	MET	0	-0.104	0.086	29.762	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	143	ASP	0	0.071	-0.066	26.503	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	143	ASP	-1	-0.825	-0.757	25.535	0.039	0.039	0.000	0.000	0.000	0.000
224	A	144	VAL	0	0.048	-0.112	23.862	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	144	VAL	0	-0.027	0.121	22.122	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	145	VAL	0	0.059	-0.104	20.083	0.010	0.010	0.000	0.000	0.000	0.000
227	A	145	VAL	0	-0.093	0.092	18.326	0.004	0.004	0.000	0.000	0.000	0.000
228	A	146	VAL	0	0.051	-0.114	17.599	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	146	VAL	0	-0.052	0.114	16.187	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	147	MET	0	0.121	-0.094	13.550	0.040	0.040	0.000	0.000	0.000	0.000
231	A	147	MET	0	-0.124	0.095	11.860	0.030	0.030	0.000	0.000	0.000	0.000
232	A	148	LEU	0	0.120	-0.085	11.817	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	148	LEU	0	-0.119	0.094	10.350	0.007	0.007	0.000	0.000	0.000	0.000
234	A	149	ILE	0	0.069	-0.098	8.458	0.064	0.064	0.000	0.000	0.000	0.000
235	A	149	ILE	0	-0.096	0.089	8.263	0.025	0.025	0.000	0.000	0.000	0.000
236	A	150	TRP	0	0.062	-0.093	7.299	0.211	0.211	0.000	0.000	0.000	0.000
237	A	150	TRP	0	-0.072	0.113	4.225	0.824	0.965	-0.001	-0.050	-0.090	0.000
238	A	151	ILE	0	0.083	-0.099	6.567	-0.534	-0.534	0.000	0.000	0.000	0.000
239	A	151	ILE	0	-0.121	0.091	7.647	0.050	0.050	0.000	0.000	0.000	0.000
240	A	152	ALA	0	0.183	-0.070	7.818	0.240	0.240	0.000	0.000	0.000	0.000
241	A	152	ALA	0	-0.053	0.130	7.389	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	153	VAL	0	-0.153	-0.158	9.261	0.201	0.201	0.000	0.000	0.000	0.000
243	A	153	VAL	0	0.068	0.041	11.275	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLY)