FMO DATABASE

FMODB ID: V53G1

Calculation Name: 3HIN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HIN

Chain ID: A

ChEMBL ID:

UniProt ID: Q6N8W7

Base Structure: X-ray

Registration Date: 2023-09-20

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3032985.692877
FMO2-HF: Nuclear repulsion	2936273.323318
FMO2-HF: Total energy	-96712.369559
FMO2-MP2: Total energy	-96992.970032

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:9:ALA)

Summations of interaction energy for fragment #1(A:9: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.
-2.481	-1.257	-0.009	-0.72	-0.495	0.001

Interaction energy analysis for fragmet #1(A:9:ALA)

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 : -0.014

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	11	THR	0	0.006	0.005	3.911	-2.128	-0.904	-0.009	-0.720	-0.495	0.001
4	A	12	ILE	0	0.003	0.006	6.752	-0.083	-0.083	0.000	0.000	0.000	0.000
5	A	13	ALA	0	0.014	0.018	9.404	0.153	0.153	0.000	0.000	0.000	0.000
6	A	14	ASP	-1	-0.816	-0.892	12.826	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	15	PRO	0	0.021	0.010	15.779	0.040	0.040	0.000	0.000	0.000	0.000
8	A	16	SER	0	-0.077	-0.046	18.610	0.016	0.016	0.000	0.000	0.000	0.000
9	A	17	THR	0	-0.089	-0.059	18.084	0.023	0.023	0.000	0.000	0.000	0.000
10	A	18	LEU	0	-0.032	-0.029	18.908	0.020	0.020	0.000	0.000	0.000	0.000
11	A	19	VAL	0	-0.017	-0.013	22.509	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	20	VAL	0	-0.008	-0.003	22.344	0.010	0.010	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.841	-0.912	25.740	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	22	THR	0	-0.075	-0.035	28.470	0.004	0.004	0.000	0.000	0.000	0.000
15	A	23	VAL	0	0.013	0.009	30.485	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	24	GLY	0	0.006	0.003	33.917	0.003	0.003	0.000	0.000	0.000	0.000
17	A	25	PRO	0	-0.017	-0.008	32.710	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	26	VAL	0	0.010	0.010	30.695	0.004	0.004	0.000	0.000	0.000	0.000
19	A	27	LEU	0	0.023	0.017	23.317	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	28	THR	0	-0.027	-0.023	27.689	0.009	0.009	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.042	0.012	21.837	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	30	GLY	0	0.033	0.007	25.521	0.012	0.012	0.000	0.000	0.000	0.000
23	A	31	LEU	0	-0.020	-0.020	22.617	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	32	ASN	0	0.015	0.006	23.422	0.001	0.001	0.000	0.000	0.000	0.000
25	A	33	ARG	1	0.825	0.897	19.418	-0.108	-0.108	0.000	0.000	0.000	0.000
26	A	34	PRO	0	0.073	0.044	24.224	0.009	0.009	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.927	0.962	26.752	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	36	LYS	1	0.894	0.960	21.537	-0.084	-0.084	0.000	0.000	0.000	0.000
29	A	37	ARG	1	0.944	0.983	25.353	-0.076	-0.076	0.000	0.000	0.000	0.000
30	A	38	ASN	0	-0.015	-0.014	24.018	0.004	0.004	0.000	0.000	0.000	0.000
31	A	39	ALA	0	-0.007	0.006	21.702	0.013	0.013	0.000	0.000	0.000	0.000
32	A	40	LEU	0	-0.018	-0.001	18.190	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	41	ASN	0	0.030	-0.003	15.313	0.017	0.017	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.779	-0.911	10.059	0.645	0.645	0.000	0.000	0.000	0.000
35	A	43	GLY	0	0.068	0.044	12.030	0.003	0.003	0.000	0.000	0.000	0.000
36	A	44	LEU	0	0.020	0.020	13.155	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	45	MET	0	-0.028	-0.014	13.630	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.018	0.009	10.643	0.008	0.008	0.000	0.000	0.000	0.000
39	A	47	ALA	0	0.017	0.008	12.533	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.007	-0.011	15.597	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.943	0.960	9.417	-0.361	-0.361	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.902	-0.934	13.058	-0.167	-0.167	0.000	0.000	0.000	0.000
43	A	51	CYS	0	-0.068	-0.017	15.378	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	52	LEU	0	-0.050	-0.034	18.014	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	53	THR	0	-0.085	-0.064	14.295	0.028	0.028	0.000	0.000	0.000	0.000
46	A	54	ASP	-1	-0.929	-0.951	17.202	-0.101	-0.101	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.028	-0.001	19.865	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	56	PRO	0	0.073	0.034	22.592	0.002	0.002	0.000	0.000	0.000	0.000
49	A	57	ASP	-1	-0.858	-0.950	25.470	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	58	GLN	0	-0.065	-0.019	28.488	0.007	0.007	0.000	0.000	0.000	0.000
51	A	59	ILE	0	-0.062	-0.010	26.618	0.003	0.003	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.863	0.893	29.106	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.003	0.003	29.461	0.005	0.005	0.000	0.000	0.000	0.000
54	A	62	VAL	0	0.038	0.036	24.289	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	63	VAL	0	0.012	0.017	27.569	0.007	0.007	0.000	0.000	0.000	0.000
56	A	64	ILE	0	0.027	0.012	23.073	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	65	HIS	0	-0.029	-0.013	26.788	0.001	0.001	0.000	0.000	0.000	0.000
58	A	66	GLY	0	0.051	0.045	27.434	0.003	0.003	0.000	0.000	0.000	0.000
59	A	67	ILE	0	-0.001	0.003	27.929	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	68	GLY	0	-0.001	-0.004	29.526	0.005	0.005	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.889	-0.959	32.115	0.040	0.040	0.000	0.000	0.000	0.000
62	A	70	HIS	0	-0.014	-0.011	29.558	0.007	0.007	0.000	0.000	0.000	0.000
63	A	71	PHE	0	0.004	0.021	25.975	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	72	SER	0	0.012	-0.016	23.256	0.007	0.007	0.000	0.000	0.000	0.000
65	A	73	ALA	0	-0.038	-0.017	25.764	0.001	0.001	0.000	0.000	0.000	0.000
66	A	74	GLY	0	0.009	0.011	22.577	0.006	0.006	0.000	0.000	0.000	0.000
67	A	75	LEU	0	-0.003	0.008	16.514	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	76	ASP	-1	-0.752	-0.851	18.463	0.106	0.106	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.016	-0.017	19.346	0.015	0.015	0.000	0.000	0.000	0.000
70	A	78	SER	0	-0.093	-0.082	21.441	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	79	GLU	-1	-0.830	-0.918	16.294	0.117	0.117	0.000	0.000	0.000	0.000
72	A	80	LEU	0	-0.047	-0.005	15.839	0.040	0.040	0.000	0.000	0.000	0.000
73	A	81	ARG	1	0.926	0.958	9.881	-0.444	-0.444	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.970	-0.974	14.462	0.237	0.237	0.000	0.000	0.000	0.000
75	A	83	ARG	1	0.892	0.951	9.322	-0.713	-0.713	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.820	-0.891	13.413	0.464	0.464	0.000	0.000	0.000	0.000
77	A	85	ALA	0	0.019	-0.016	14.334	0.063	0.063	0.000	0.000	0.000	0.000
78	A	86	THR	0	0.000	0.008	10.866	0.022	0.022	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.851	-0.928	9.348	0.784	0.784	0.000	0.000	0.000	0.000
80	A	88	GLY	0	-0.013	-0.009	10.893	0.155	0.155	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.012	0.007	12.716	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	90	VAL	0	-0.017	-0.018	6.609	0.057	0.057	0.000	0.000	0.000	0.000
83	A	91	HIS	0	-0.070	-0.047	9.685	0.163	0.163	0.000	0.000	0.000	0.000
84	A	92	SER	0	-0.006	-0.013	10.662	-0.074	-0.074	0.000	0.000	0.000	0.000
85	A	93	GLN	0	0.013	-0.006	10.847	-0.072	-0.072	0.000	0.000	0.000	0.000
86	A	94	THR	0	0.012	0.004	7.938	0.034	0.034	0.000	0.000	0.000	0.000
87	A	95	TRP	0	-0.008	-0.013	10.136	-0.221	-0.221	0.000	0.000	0.000	0.000
88	A	96	HIS	0	-0.053	-0.019	13.646	-0.096	-0.096	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.816	0.905	10.005	-0.604	-0.604	0.000	0.000	0.000	0.000
90	A	98	VAL	0	-0.034	-0.012	12.611	-0.088	-0.088	0.000	0.000	0.000	0.000
91	A	99	PHE	0	0.027	0.001	14.429	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.819	-0.893	15.833	0.269	0.269	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.879	0.941	13.794	-0.133	-0.133	0.000	0.000	0.000	0.000
94	A	102	ILE	0	0.003	0.015	18.099	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	103	GLN	0	0.052	0.038	21.092	0.001	0.001	0.000	0.000	0.000	0.000
96	A	104	TYR	0	-0.032	-0.009	19.691	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	105	CYS	0	-0.043	0.008	21.934	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	106	ARG	1	0.860	0.916	22.811	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	107	VAL	0	-0.068	-0.034	25.235	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	108	PRO	0	0.008	-0.007	26.606	0.008	0.008	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.005	-0.008	24.004	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	110	ILE	0	-0.040	-0.014	27.377	0.004	0.004	0.000	0.000	0.000	0.000
103	A	111	ALA	0	0.007	0.005	27.581	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	112	ALA	0	-0.014	-0.009	29.290	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.054	-0.047	29.460	0.004	0.004	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.916	0.960	32.160	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	115	GLY	0	0.013	0.010	32.396	0.005	0.005	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.003	-0.019	29.712	0.003	0.003	0.000	0.000	0.000	0.000
109	A	117	VAL	0	0.021	0.011	28.531	0.002	0.002	0.000	0.000	0.000	0.000
110	A	118	ILE	0	-0.024	-0.009	27.320	0.000	0.000	0.000	0.000	0.000	0.000
111	A	119	GLY	0	0.060	0.033	24.861	0.007	0.007	0.000	0.000	0.000	0.000
112	A	120	GLY	0	0.029	0.005	21.266	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.001	0.010	22.137	0.002	0.002	0.000	0.000	0.000	0.000
114	A	122	LEU	0	0.010	-0.005	24.504	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.792	-0.904	21.816	0.263	0.263	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.005	0.001	20.762	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.001	-0.005	22.823	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	126	CYS	0	-0.084	-0.050	25.338	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	127	ALA	0	-0.020	-0.009	21.875	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	128	ALA	0	-0.014	0.003	23.861	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	129	HIS	0	0.023	0.026	25.521	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	130	ILE	0	-0.042	-0.021	29.053	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	131	ARG	1	0.856	0.936	28.761	-0.096	-0.096	0.000	0.000	0.000	0.000
124	A	132	VAL	0	0.016	-0.004	32.369	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	133	ALA	0	-0.001	0.011	34.354	0.003	0.003	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.791	-0.880	36.359	0.039	0.039	0.000	0.000	0.000	0.000
127	A	135	ALA	0	0.023	0.004	38.403	0.004	0.004	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.011	0.002	37.255	0.003	0.003	0.000	0.000	0.000	0.000
129	A	137	ALA	0	-0.034	-0.009	34.256	0.003	0.003	0.000	0.000	0.000	0.000
130	A	138	TYR	0	-0.021	-0.016	32.972	0.000	0.000	0.000	0.000	0.000	0.000
131	A	139	TYR	0	0.002	0.003	31.602	0.004	0.004	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.030	-0.007	30.816	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	141	LEU	0	0.029	0.015	26.706	0.009	0.009	0.000	0.000	0.000	0.000
134	A	142	PRO	0	-0.004	0.006	27.028	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.830	-0.941	24.209	0.186	0.186	0.000	0.000	0.000	0.000
136	A	144	GLY	0	0.065	0.039	26.420	0.004	0.004	0.000	0.000	0.000	0.000
137	A	145	SER	0	-0.048	-0.012	28.851	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	146	ARG	1	0.912	0.939	24.907	-0.156	-0.156	0.000	0.000	0.000	0.000
139	A	147	GLY	0	0.006	0.021	26.103	0.008	0.008	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.073	-0.024	21.369	0.013	0.013	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.023	0.001	23.118	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	150	VAL	0	0.011	0.010	22.503	0.011	0.011	0.000	0.000	0.000	0.000
143	A	151	GLY	0	0.035	0.006	18.499	0.008	0.008	0.000	0.000	0.000	0.000
144	A	152	GLY	0	0.019	0.017	17.384	0.067	0.067	0.000	0.000	0.000	0.000
145	A	153	GLY	0	0.005	-0.010	19.124	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	154	GLY	0	0.049	0.022	21.097	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.024	-0.024	24.044	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	156	VAL	0	0.000	0.004	22.913	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	157	ARG	1	0.917	0.961	19.605	-0.239	-0.239	0.000	0.000	0.000	0.000
150	A	158	LEU	0	0.072	0.030	26.512	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	159	PRO	0	-0.048	-0.008	28.434	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.791	0.880	27.925	-0.141	-0.141	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.052	-0.004	29.665	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	162	ILE	0	0.000	0.001	32.887	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	163	GLY	0	0.019	0.020	34.279	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	164	VAL	0	0.010	-0.026	32.436	0.003	0.003	0.000	0.000	0.000	0.000
157	A	165	ALA	0	-0.006	0.008	34.448	0.003	0.003	0.000	0.000	0.000	0.000
158	A	166	ARG	1	0.975	0.967	36.561	-0.072	-0.072	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.019	0.030	27.094	0.001	0.001	0.000	0.000	0.000	0.000
160	A	168	ALA	0	0.010	-0.003	32.884	0.005	0.005	0.000	0.000	0.000	0.000
161	A	169	ASP	-1	-0.851	-0.925	34.170	0.084	0.084	0.000	0.000	0.000	0.000
162	A	170	MET	0	-0.046	-0.008	32.236	0.000	0.000	0.000	0.000	0.000	0.000
163	A	171	MET	0	-0.066	-0.027	26.918	0.003	0.003	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.025	-0.012	31.782	0.001	0.001	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.047	-0.017	34.480	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	174	GLY	0	-0.013	0.003	33.360	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	175	ARG	1	0.874	0.943	34.399	-0.077	-0.077	0.000	0.000	0.000	0.000
168	A	176	VAL	0	-0.035	-0.024	34.784	0.006	0.006	0.000	0.000	0.000	0.000
169	A	177	TYR	0	-0.012	0.023	35.796	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	178	SER	0	0.014	-0.010	36.780	0.002	0.002	0.000	0.000	0.000	0.000
171	A	179	ALA	0	0.054	0.025	37.891	0.002	0.002	0.000	0.000	0.000	0.000
172	A	180	ALA	0	0.000	0.003	38.821	0.000	0.000	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.841	-0.929	40.493	0.062	0.062	0.000	0.000	0.000	0.000
174	A	182	GLY	0	-0.007	-0.011	37.552	0.002	0.002	0.000	0.000	0.000	0.000
175	A	183	VAL	0	-0.016	0.005	38.049	0.003	0.003	0.000	0.000	0.000	0.000
176	A	184	VAL	0	-0.020	-0.003	39.606	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.062	-0.040	38.225	0.001	0.001	0.000	0.000	0.000	0.000
178	A	186	GLY	0	0.059	0.036	36.600	0.003	0.003	0.000	0.000	0.000	0.000
179	A	187	PHE	0	-0.061	-0.027	32.506	0.005	0.005	0.000	0.000	0.000	0.000
180	A	188	SER	0	-0.065	-0.043	33.033	0.005	0.005	0.000	0.000	0.000	0.000
181	A	189	GLN	0	0.025	0.014	32.977	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	190	TYR	0	0.015	0.003	36.655	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	191	LEU	0	0.010	0.016	38.078	0.004	0.004	0.000	0.000	0.000	0.000
184	A	192	ILE	0	-0.058	-0.028	39.897	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	193	GLU	-1	-0.911	-0.964	41.679	0.038	0.038	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.024	-0.022	44.367	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.011	0.012	43.202	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	196	SER	0	0.008	-0.001	38.722	0.004	0.004	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.044	0.004	35.202	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	198	TYR	0	-0.030	-0.011	32.078	0.001	0.001	0.000	0.000	0.000	0.000
191	A	199	ASP	-1	-0.836	-0.919	35.225	0.020	0.020	0.000	0.000	0.000	0.000
192	A	200	LYS	1	0.870	0.938	38.167	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	201	ALA	0	-0.024	-0.024	32.866	0.000	0.000	0.000	0.000	0.000	0.000
194	A	202	LEU	0	0.034	0.011	33.635	0.000	0.000	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.908	-0.951	35.583	0.024	0.024	0.000	0.000	0.000	0.000
196	A	204	LEU	0	-0.025	-0.010	35.517	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	205	GLY	0	0.019	0.004	33.594	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	ASN	0	0.031	-0.002	34.226	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	207	ARG	1	0.881	0.951	37.117	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.022	-0.009	32.724	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	209	ALA	0	0.012	0.021	34.350	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.008	-0.001	35.346	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	211	ASN	0	-0.031	-0.006	35.449	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	212	ALA	0	0.060	0.038	36.105	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	213	PRO	0	0.066	0.017	31.857	0.004	0.004	0.000	0.000	0.000	0.000
206	A	214	LEU	0	0.067	0.032	32.174	0.005	0.005	0.000	0.000	0.000	0.000
207	A	215	THR	0	-0.059	-0.011	34.191	0.002	0.002	0.000	0.000	0.000	0.000
208	A	216	ASN	0	0.033	0.007	30.299	0.005	0.005	0.000	0.000	0.000	0.000
209	A	217	PHE	0	0.009	0.006	26.984	0.006	0.006	0.000	0.000	0.000	0.000
210	A	218	ALA	0	0.045	0.011	30.384	0.007	0.007	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.028	-0.010	32.697	0.004	0.004	0.000	0.000	0.000	0.000
212	A	220	LEU	0	-0.029	-0.023	27.513	0.004	0.004	0.000	0.000	0.000	0.000
213	A	221	GLN	0	0.004	0.006	24.529	0.018	0.018	0.000	0.000	0.000	0.000
214	A	222	ALA	0	0.010	0.002	28.123	0.005	0.005	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.018	-0.004	31.111	0.002	0.002	0.000	0.000	0.000	0.000
216	A	224	PRO	0	-0.008	-0.002	28.629	0.001	0.001	0.000	0.000	0.000	0.000
217	A	225	MET	0	0.001	-0.002	25.579	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	ILE	0	-0.023	-0.006	30.521	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	227	ALA	0	-0.057	-0.035	33.915	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	228	GLU	-1	-0.858	-0.921	29.180	0.116	0.116	0.000	0.000	0.000	0.000
221	A	229	ALA	0	-0.020	0.014	33.373	0.002	0.002	0.000	0.000	0.000	0.000
222	A	230	ASN	0	0.022	0.025	34.482	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	231	PRO	0	0.062	0.009	37.598	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	232	GLN	0	0.003	0.006	40.468	0.001	0.001	0.000	0.000	0.000	0.000
225	A	233	THR	0	-0.003	-0.023	35.168	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	234	GLY	0	0.031	0.016	36.462	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	235	LEU	0	0.031	0.006	37.438	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	236	LEU	0	-0.006	0.003	39.505	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	237	MET	0	-0.017	-0.006	30.934	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	238	GLU	-1	-0.923	-0.960	37.094	0.038	0.038	0.000	0.000	0.000	0.000
231	A	239	SER	0	-0.018	-0.007	38.829	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.037	-0.019	37.004	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	241	MET	0	0.006	0.003	33.736	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	242	ALA	0	0.011	0.005	36.971	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	243	THR	0	-0.015	-0.022	40.363	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	244	VAL	0	0.025	0.012	35.605	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	245	ALA	0	-0.003	-0.009	37.764	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	246	GLN	0	-0.072	-0.016	38.868	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	247	SER	0	-0.088	-0.034	41.296	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	248	ASP	-1	-0.818	-0.915	37.539	0.006	0.006	0.000	0.000	0.000	0.000
241	A	249	GLN	0	-0.015	-0.015	40.594	0.000	0.000	0.000	0.000	0.000	0.000
242	A	250	GLU	-1	-0.806	-0.881	38.741	0.005	0.005	0.000	0.000	0.000	0.000
243	A	251	ALA	0	0.013	0.004	41.073	0.001	0.001	0.000	0.000	0.000	0.000
244	A	252	LYS	1	0.924	0.958	42.695	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	253	THR	0	-0.032	-0.004	44.125	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	254	ARG	1	0.805	0.861	39.458	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	255	ILE	0	0.019	0.009	46.036	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	ARG	1	0.903	0.953	48.639	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	257	ALA	0	0.048	0.025	48.717	0.000	0.000	0.000	0.000	0.000	0.000
250	A	258	PHE	0	-0.038	-0.018	49.475	0.000	0.000	0.000	0.000	0.000	0.000
251	A	259	LEU	0	-0.034	-0.036	51.356	0.000	0.000	0.000	0.000	0.000	0.000
252	A	260	ASP	-1	-0.852	-0.902	53.880	0.003	0.003	0.000	0.000	0.000	0.000
253	A	261	HIS	0	-0.019	-0.009	54.003	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	262	LYS	1	0.936	0.954	55.157	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	263	THR	0	-0.014	-0.017	57.932	0.000	0.000	0.000	0.000	0.000	0.000
256	A	264	ALA	0	-0.005	0.017	58.564	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	265	LYS	1	0.840	0.924	58.261	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	266	VAL	0	0.003	0.022	61.567	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ALA)