FMO DATABASE

FMODB ID: 8NN6Y

Calculation Name: 5HFN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HFN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXT2

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptHSide
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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4242900.90076
FMO2-HF: Nuclear repulsion	4129049.812093
FMO2-HF: Total energy	-113851.088668
FMO2-MP2: Total energy	-114185.550658

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-2.212	-0.307	2.065	-1.501	-2.469	-0.003

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.021

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	4	PHE	0	-0.002	-0.003	3.616	-1.514	0.409	0.007	-1.019	-0.910	0.003
4	A	5	ASP	-1	-0.722	-0.819	5.553	-0.320	-0.320	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.003	-0.010	9.252	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.037	0.021	10.940	-0.129	-0.129	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.042	0.003	11.945	0.095	0.095	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.833	-0.897	13.586	-0.276	-0.276	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.927	-0.984	15.748	-0.461	-0.461	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.033	-0.005	11.666	0.054	0.054	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.919	0.953	16.250	0.419	0.419	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.830	0.906	19.039	0.364	0.364	0.000	0.000	0.000	0.000
13	A	14	TYR	0	0.009	0.032	18.200	0.018	0.018	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.894	0.936	20.409	0.243	0.243	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.001	0.017	20.976	0.018	0.018	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.801	-0.861	23.602	-0.248	-0.248	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.769	0.857	25.890	0.170	0.170	0.000	0.000	0.000	0.000
18	A	19	TYR	0	-0.062	-0.072	25.563	0.018	0.018	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.743	-0.831	29.542	-0.163	-0.163	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.764	-0.846	32.275	-0.110	-0.110	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.789	0.880	35.557	0.097	0.097	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.716	-0.842	38.451	-0.099	-0.099	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.036	0.001	31.198	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.774	-0.885	36.583	-0.120	-0.120	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.878	-0.930	38.680	-0.076	-0.076	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.002	0.004	34.839	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	TRP	0	0.005	0.004	32.314	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.929	-0.961	38.221	-0.081	-0.081	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.957	-0.971	41.599	-0.068	-0.068	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.046	-0.044	37.689	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.017	-0.014	37.608	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.074	0.041	41.351	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.859	-0.904	42.718	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.032	-0.007	41.891	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.893	-0.934	43.459	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.854	0.946	45.859	0.061	0.061	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.013	0.023	46.407	0.003	0.003	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.018	-0.006	47.451	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.013	-0.004	42.364	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.891	-0.958	45.861	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.024	0.029	44.408	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.001	0.003	45.337	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.001	-0.012	41.650	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.938	-0.965	45.028	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.817	0.898	44.821	0.023	0.023	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.026	0.000	39.123	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.920	-0.953	44.700	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.004	-0.016	40.291	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.025	0.011	40.771	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.029	-0.009	36.641	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.909	0.947	40.752	0.008	0.008	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.072	0.029	38.078	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.006	0.005	37.005	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.829	-0.880	40.474	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.000	-0.016	39.664	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.002	-0.016	40.731	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.790	-0.908	40.331	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.037	-0.009	39.819	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.020	0.014	40.798	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.001	-0.002	36.856	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.023	0.009	42.083	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.029	0.015	39.563	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.043	-0.052	38.055	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.738	0.833	40.136	0.065	0.065	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.053	0.039	43.649	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.030	-0.002	40.113	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.834	0.907	42.089	0.040	0.040	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.013	0.018	36.646	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.917	0.951	37.885	0.039	0.039	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.006	0.003	35.903	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	72	TRP	0	-0.055	-0.027	33.648	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.002	-0.002	36.533	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.046	-0.012	34.082	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.054	0.019	37.864	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.006	0.011	38.225	0.004	0.004	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.846	0.918	40.211	0.021	0.021	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.003	-0.007	39.657	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.935	-0.966	44.272	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.943	-0.959	42.134	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.918	-0.961	46.274	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.744	0.846	44.993	0.047	0.047	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.038	0.031	40.341	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.009	0.023	36.754	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.069	-0.046	36.505	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.003	0.009	29.686	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.019	0.000	32.581	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.010	-0.010	25.718	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.003	-0.025	27.196	0.007	0.007	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.024	0.006	25.477	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.025	-0.033	23.717	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.036	-0.041	19.754	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.077	0.028	21.065	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.007	0.013	23.930	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.048	0.008	26.879	0.009	0.009	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.824	0.930	28.553	0.038	0.038	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.013	0.002	30.419	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.001	-0.010	31.267	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.035	0.012	32.567	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.030	-0.034	31.226	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.821	-0.890	28.448	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.065	-0.036	26.266	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.036	0.011	30.698	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.031	0.006	26.889	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	TRP	0	0.075	0.021	27.009	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.026	0.015	31.749	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.052	-0.038	32.616	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.091	-0.031	28.774	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.014	0.008	33.652	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.029	-0.020	33.369	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.027	0.012	35.955	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.041	-0.005	31.762	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.043	0.024	34.418	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.015	0.000	30.385	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	115	MET	0	0.006	0.005	31.513	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.845	-0.937	31.045	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.064	-0.019	28.254	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	156	TYR	0	0.013	0.006	28.082	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	157	TYR	0	0.083	0.002	25.113	0.000	0.000	0.000	0.000	0.000	0.000
119	A	158	ARG	1	0.920	0.977	30.918	0.082	0.082	0.000	0.000	0.000	0.000
120	A	159	ARG	1	0.804	0.908	34.373	0.073	0.073	0.000	0.000	0.000	0.000
121	A	160	VAL	0	0.031	0.011	29.239	0.002	0.002	0.000	0.000	0.000	0.000
122	A	161	PHE	0	0.021	-0.003	27.428	0.000	0.000	0.000	0.000	0.000	0.000
123	A	162	THR	0	-0.005	-0.005	32.643	0.002	0.002	0.000	0.000	0.000	0.000
124	A	163	ASP	-1	-0.795	-0.903	34.586	-0.071	-0.071	0.000	0.000	0.000	0.000
125	A	164	ALA	0	0.013	0.004	31.886	0.003	0.003	0.000	0.000	0.000	0.000
126	A	165	VAL	0	0.034	0.020	33.851	0.000	0.000	0.000	0.000	0.000	0.000
127	A	166	ARG	1	0.832	0.921	36.135	0.067	0.067	0.000	0.000	0.000	0.000
128	A	167	ALA	0	0.033	0.014	35.093	0.004	0.004	0.000	0.000	0.000	0.000
129	A	168	VAL	0	-0.028	-0.001	34.906	0.003	0.003	0.000	0.000	0.000	0.000
130	A	169	GLU	-1	-0.867	-0.926	37.471	-0.066	-0.066	0.000	0.000	0.000	0.000
131	A	170	ALA	0	0.004	0.007	39.796	0.004	0.004	0.000	0.000	0.000	0.000
132	A	171	ALA	0	0.011	0.018	37.871	0.004	0.004	0.000	0.000	0.000	0.000
133	A	172	ALA	0	-0.021	-0.019	40.007	0.003	0.003	0.000	0.000	0.000	0.000
134	A	173	SER	0	-0.085	-0.044	42.124	0.003	0.003	0.000	0.000	0.000	0.000
135	A	174	PHE	0	0.034	0.021	43.024	0.003	0.003	0.000	0.000	0.000	0.000
136	A	175	PRO	0	0.046	0.023	44.909	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	176	GLN	0	-0.002	-0.004	44.375	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	177	VAL	0	0.010	0.016	40.348	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	178	ASP	-1	-0.813	-0.888	41.459	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	179	GLN	0	-0.020	-0.042	40.912	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	180	GLU	-1	-0.807	-0.881	40.976	-0.075	-0.075	0.000	0.000	0.000	0.000
142	A	181	ARG	1	0.810	0.899	37.638	0.057	0.057	0.000	0.000	0.000	0.000
143	A	182	ILE	0	0.027	0.031	35.855	0.001	0.001	0.000	0.000	0.000	0.000
144	A	183	VAL	0	-0.021	-0.013	30.237	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	184	ILE	0	-0.032	0.003	29.942	0.005	0.005	0.000	0.000	0.000	0.000
146	A	185	ALA	0	0.044	0.008	26.457	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	186	GLY	0	0.026	0.006	24.483	0.013	0.013	0.000	0.000	0.000	0.000
148	A	187	GLY	0	0.071	0.044	20.300	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	188	SER	0	-0.020	-0.011	17.967	0.012	0.012	0.000	0.000	0.000	0.000
150	A	189	GLN	0	0.053	0.061	19.194	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	190	GLY	0	0.035	0.012	22.283	0.005	0.005	0.000	0.000	0.000	0.000
152	A	191	GLY	0	0.002	0.020	21.725	0.009	0.009	0.000	0.000	0.000	0.000
153	A	192	GLY	0	0.046	0.007	22.351	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	193	ILE	0	-0.012	-0.010	23.623	0.009	0.009	0.000	0.000	0.000	0.000
155	A	194	ALA	0	-0.010	-0.005	25.861	0.009	0.009	0.000	0.000	0.000	0.000
156	A	195	LEU	0	0.013	0.011	23.486	0.005	0.005	0.000	0.000	0.000	0.000
157	A	196	ALA	0	0.023	0.031	26.821	0.007	0.007	0.000	0.000	0.000	0.000
158	A	197	VAL	0	0.003	-0.004	29.493	0.009	0.009	0.000	0.000	0.000	0.000
159	A	198	SER	0	-0.100	-0.082	29.352	0.006	0.006	0.000	0.000	0.000	0.000
160	A	199	ALA	0	-0.033	-0.019	31.543	0.004	0.004	0.000	0.000	0.000	0.000
161	A	200	LEU	0	-0.006	0.016	33.281	0.007	0.007	0.000	0.000	0.000	0.000
162	A	201	SER	0	-0.050	-0.018	35.293	0.010	0.010	0.000	0.000	0.000	0.000
163	A	202	LYS	1	0.846	0.895	37.086	0.075	0.075	0.000	0.000	0.000	0.000
164	A	203	LYS	1	0.919	0.960	39.431	0.067	0.067	0.000	0.000	0.000	0.000
165	A	204	ALA	0	0.003	0.016	33.995	0.002	0.002	0.000	0.000	0.000	0.000
166	A	205	LYS	1	0.817	0.891	35.651	0.076	0.076	0.000	0.000	0.000	0.000
167	A	206	ALA	0	-0.003	0.004	31.230	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	207	LEU	0	-0.026	-0.005	26.064	0.003	0.003	0.000	0.000	0.000	0.000
169	A	208	LEU	0	-0.034	-0.006	25.054	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	209	CYS	0	-0.027	-0.017	22.609	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	210	ASP	-1	-0.729	-0.829	18.551	-0.257	-0.257	0.000	0.000	0.000	0.000
172	A	211	VAL	0	-0.035	-0.026	13.837	0.012	0.012	0.000	0.000	0.000	0.000
173	A	212	PRO	0	0.027	0.018	16.372	0.010	0.010	0.000	0.000	0.000	0.000
174	A	213	PHE	0	0.030	-0.015	17.850	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	214	LEU	0	-0.057	-0.016	19.270	0.016	0.016	0.000	0.000	0.000	0.000
176	A	215	CYS	0	-0.026	0.003	19.286	0.024	0.024	0.000	0.000	0.000	0.000
177	A	216	HIS	0	0.029	-0.009	18.714	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	217	PHE	0	0.055	0.022	19.251	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	218	ARG	1	0.930	0.968	19.569	0.207	0.207	0.000	0.000	0.000	0.000
180	A	219	ARG	1	0.853	0.932	13.089	0.726	0.726	0.000	0.000	0.000	0.000
181	A	220	ALA	0	0.023	-0.004	14.955	-0.061	-0.061	0.000	0.000	0.000	0.000
182	A	221	VAL	0	-0.017	-0.010	14.577	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	222	GLN	0	-0.044	-0.001	15.499	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	223	LEU	0	-0.066	-0.020	10.173	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	224	VAL	0	-0.058	-0.026	9.172	-0.151	-0.151	0.000	0.000	0.000	0.000
186	A	225	ASP	-1	-0.944	-0.958	10.898	-0.198	-0.198	0.000	0.000	0.000	0.000
187	A	226	THR	0	-0.008	-0.029	10.689	0.103	0.103	0.000	0.000	0.000	0.000
188	A	227	HIS	0	-0.095	-0.032	13.552	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	228	PRO	0	0.075	0.005	15.694	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	229	TYR	0	0.053	0.012	15.371	0.048	0.048	0.000	0.000	0.000	0.000
191	A	230	ALA	0	0.020	0.017	16.070	0.018	0.018	0.000	0.000	0.000	0.000
192	A	231	GLU	-1	-0.887	-0.943	17.949	-0.106	-0.106	0.000	0.000	0.000	0.000
193	A	232	ILE	0	0.002	0.007	20.844	0.018	0.018	0.000	0.000	0.000	0.000
194	A	233	THR	0	0.051	0.019	17.567	0.019	0.019	0.000	0.000	0.000	0.000
195	A	234	ASN	0	0.004	-0.014	19.821	0.017	0.017	0.000	0.000	0.000	0.000
196	A	235	PHE	0	0.018	0.026	22.644	0.018	0.018	0.000	0.000	0.000	0.000
197	A	236	LEU	0	0.017	-0.001	23.098	0.012	0.012	0.000	0.000	0.000	0.000
198	A	237	LYS	1	0.890	0.952	18.516	0.142	0.142	0.000	0.000	0.000	0.000
199	A	238	THR	0	-0.054	-0.027	24.828	0.015	0.015	0.000	0.000	0.000	0.000
200	A	239	HIS	0	-0.085	-0.023	28.174	0.015	0.015	0.000	0.000	0.000	0.000
201	A	240	ARG	1	0.978	0.976	27.337	0.067	0.067	0.000	0.000	0.000	0.000
202	A	241	ASP	-1	-0.828	-0.886	29.439	-0.086	-0.086	0.000	0.000	0.000	0.000
203	A	242	LYS	1	0.853	0.903	30.495	0.079	0.079	0.000	0.000	0.000	0.000
204	A	243	GLU	-1	-0.889	-0.951	25.116	-0.181	-0.181	0.000	0.000	0.000	0.000
205	A	244	GLU	-1	-0.869	-0.913	28.512	-0.120	-0.120	0.000	0.000	0.000	0.000
206	A	245	ILE	0	0.049	0.011	30.806	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	246	VAL	0	0.015	0.030	25.992	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	247	PHE	0	0.007	-0.014	22.201	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	248	ARG	1	0.784	0.857	27.660	0.107	0.107	0.000	0.000	0.000	0.000
210	A	249	THR	0	-0.021	0.004	30.687	0.003	0.003	0.000	0.000	0.000	0.000
211	A	250	LEU	0	-0.028	-0.024	24.342	0.000	0.000	0.000	0.000	0.000	0.000
212	A	251	SER	0	-0.074	-0.039	27.765	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	252	TYR	0	-0.025	-0.037	29.058	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	253	PHE	0	-0.036	-0.039	27.892	0.007	0.007	0.000	0.000	0.000	0.000
215	A	254	ASP	-1	-0.785	-0.879	23.932	-0.287	-0.287	0.000	0.000	0.000	0.000
216	A	255	GLY	0	0.068	0.006	24.222	0.011	0.011	0.000	0.000	0.000	0.000
217	A	256	VAL	0	-0.027	-0.031	22.700	0.004	0.004	0.000	0.000	0.000	0.000
218	A	257	ASN	0	-0.023	0.001	25.226	0.000	0.000	0.000	0.000	0.000	0.000
219	A	258	PHE	0	0.021	0.024	27.979	0.012	0.012	0.000	0.000	0.000	0.000
220	A	259	ALA	0	-0.001	0.004	25.826	0.009	0.009	0.000	0.000	0.000	0.000
221	A	260	ALA	0	-0.024	-0.009	27.954	0.008	0.008	0.000	0.000	0.000	0.000
222	A	261	ARG	1	0.688	0.778	30.223	0.150	0.150	0.000	0.000	0.000	0.000
223	A	262	ALA	0	0.002	0.026	30.068	0.011	0.011	0.000	0.000	0.000	0.000
224	A	263	LYS	1	0.905	0.945	32.103	0.134	0.134	0.000	0.000	0.000	0.000
225	A	264	ILE	0	-0.003	0.016	31.577	0.002	0.002	0.000	0.000	0.000	0.000
226	A	265	PRO	0	0.017	0.024	31.046	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	266	ALA	0	-0.003	-0.002	26.533	0.002	0.002	0.000	0.000	0.000	0.000
228	A	267	LEU	0	-0.033	-0.001	22.746	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	268	PHE	0	0.033	0.000	20.115	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	269	SER	0	-0.044	-0.054	16.938	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	270	VAL	0	-0.002	-0.001	12.662	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	271	GLY	0	0.056	0.036	10.605	0.069	0.069	0.000	0.000	0.000	0.000
233	A	272	LEU	0	-0.071	-0.045	7.820	-0.044	-0.044	0.000	0.000	0.000	0.000
234	A	273	MET	0	-0.005	0.004	2.916	-1.266	-1.284	2.058	-0.482	-1.559	-0.006
235	A	274	ASP	-1	-0.722	-0.830	5.631	-0.483	-0.483	0.000	0.000	0.000	0.000
236	A	275	ASN	0	0.039	0.006	6.650	-0.050	-0.050	0.000	0.000	0.000	0.000
237	A	276	ILE	0	-0.009	0.028	8.665	0.186	0.186	0.000	0.000	0.000	0.000
238	A	277	CYS	0	-0.103	-0.043	12.062	0.089	0.089	0.000	0.000	0.000	0.000
239	A	278	PRO	0	0.037	0.043	10.639	-0.060	-0.060	0.000	0.000	0.000	0.000
240	A	279	PRO	0	0.029	0.026	9.391	0.209	0.209	0.000	0.000	0.000	0.000
241	A	280	SER	0	-0.021	-0.041	12.442	0.197	0.197	0.000	0.000	0.000	0.000
242	A	281	THR	0	-0.069	-0.050	14.759	0.121	0.121	0.000	0.000	0.000	0.000
243	A	282	VAL	0	0.030	0.017	15.080	0.076	0.076	0.000	0.000	0.000	0.000
244	A	283	PHE	0	-0.001	-0.021	14.063	0.070	0.070	0.000	0.000	0.000	0.000
245	A	284	ALA	0	-0.005	0.022	18.103	0.050	0.050	0.000	0.000	0.000	0.000
246	A	285	ALA	0	0.053	0.016	20.496	0.041	0.041	0.000	0.000	0.000	0.000
247	A	286	TYR	0	0.031	0.016	20.385	0.036	0.036	0.000	0.000	0.000	0.000
248	A	287	ASN	0	-0.041	-0.043	20.057	0.047	0.047	0.000	0.000	0.000	0.000
249	A	288	TYR	0	-0.081	-0.064	23.564	0.037	0.037	0.000	0.000	0.000	0.000
250	A	289	TYR	0	-0.081	-0.036	25.516	0.016	0.016	0.000	0.000	0.000	0.000
251	A	290	ALA	0	0.005	0.011	27.308	0.000	0.000	0.000	0.000	0.000	0.000
252	A	291	GLY	0	0.040	0.045	30.314	0.011	0.011	0.000	0.000	0.000	0.000
253	A	292	PRO	0	-0.047	-0.026	29.829	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	293	LYS	1	0.799	0.886	25.301	0.230	0.230	0.000	0.000	0.000	0.000
255	A	294	GLU	-1	-0.766	-0.849	23.680	-0.162	-0.162	0.000	0.000	0.000	0.000
256	A	295	ILE	0	-0.018	-0.004	17.452	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	296	ARG	1	0.739	0.860	17.989	0.203	0.203	0.000	0.000	0.000	0.000
258	A	297	ILE	0	-0.007	-0.018	12.576	-0.030	-0.030	0.000	0.000	0.000	0.000
259	A	298	TYR	0	0.026	0.006	11.955	0.062	0.062	0.000	0.000	0.000	0.000
260	A	299	PRO	0	-0.012	-0.023	8.820	-0.139	-0.139	0.000	0.000	0.000	0.000
261	A	300	TYR	0	0.002	-0.008	5.683	-0.284	-0.284	0.000	0.000	0.000	0.000
262	A	301	ASN	0	-0.060	-0.022	6.828	0.102	0.102	0.000	0.000	0.000	0.000
263	A	302	ASN	0	0.037	0.018	5.926	-0.304	-0.304	0.000	0.000	0.000	0.000
264	A	303	HIS	1	0.797	0.847	8.244	0.488	0.488	0.000	0.000	0.000	0.000
265	A	304	GLU	-1	-0.807	-0.890	10.363	-0.268	-0.268	0.000	0.000	0.000	0.000
266	A	305	GLY	0	-0.007	-0.002	12.171	0.036	0.036	0.000	0.000	0.000	0.000
267	A	306	GLY	0	0.037	-0.007	13.395	0.015	0.015	0.000	0.000	0.000	0.000
268	A	307	GLY	0	0.008	0.011	15.639	0.043	0.043	0.000	0.000	0.000	0.000
269	A	308	SER	0	0.031	-0.015	17.734	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	309	PHE	0	-0.018	0.008	17.847	0.008	0.008	0.000	0.000	0.000	0.000
271	A	310	GLN	0	0.029	0.005	18.245	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	311	ALA	0	0.035	0.028	20.121	0.002	0.002	0.000	0.000	0.000	0.000
273	A	312	VAL	0	0.008	0.002	23.214	0.006	0.006	0.000	0.000	0.000	0.000
274	A	313	GLU	-1	-0.836	-0.906	20.797	-0.140	-0.140	0.000	0.000	0.000	0.000
275	A	314	GLN	0	0.019	0.006	22.765	0.017	0.017	0.000	0.000	0.000	0.000
276	A	315	VAL	0	-0.014	0.003	25.760	0.005	0.005	0.000	0.000	0.000	0.000
277	A	316	LYS	1	0.830	0.901	24.114	0.116	0.116	0.000	0.000	0.000	0.000
278	A	317	PHE	0	-0.034	-0.011	26.546	0.003	0.003	0.000	0.000	0.000	0.000
279	A	318	LEU	0	0.030	0.014	28.599	0.003	0.003	0.000	0.000	0.000	0.000
280	A	319	LYS	1	0.779	0.872	31.378	0.071	0.071	0.000	0.000	0.000	0.000
281	A	320	LYS	1	0.845	0.920	28.055	0.133	0.133	0.000	0.000	0.000	0.000
282	A	321	LEU	0	-0.053	-0.031	31.964	0.002	0.002	0.000	0.000	0.000	0.000
283	A	322	PHE	0	-0.005	-0.005	34.120	0.002	0.002	0.000	0.000	0.000	0.000
284	A	323	GLU	-1	-0.841	-0.878	36.300	-0.060	-0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)