FMO DATABASE

FMODB ID: N227Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4251312.157037
FMO2-HF: Nuclear repulsion	4137460.484996
FMO2-HF: Total energy	-113851.672041
FMO2-MP2: Total energy	-114186.40728

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.
-3.057	-0.847	2.976	-2.07	-3.115	-0.004

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 : 0.039 / q_NPA : 0.018

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	-0.028	-0.019	3.261	-2.321	0.140	0.049	-1.342	-1.167	0.002
4	A	5	ASP	-1	-0.704	-0.800	5.247	-0.432	-0.287	-0.001	-0.006	-0.138	0.000
5	A	6	LEU	0	-0.015	-0.012	9.011	0.003	0.003	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.057	0.034	10.833	-0.126	-0.126	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.019	-0.005	11.713	0.094	0.094	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.838	-0.910	13.420	-0.257	-0.257	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.909	-0.966	15.317	-0.408	-0.408	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.025	0.000	11.555	0.050	0.050	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.916	0.957	16.166	0.403	0.403	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.835	0.906	19.297	0.348	0.348	0.000	0.000	0.000	0.000
13	A	14	TYR	0	0.015	0.020	17.754	0.018	0.018	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.860	0.931	19.888	0.233	0.233	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.009	0.013	20.744	0.019	0.019	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.795	-0.865	23.125	-0.246	-0.246	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.773	0.855	25.408	0.169	0.169	0.000	0.000	0.000	0.000
18	A	19	TYR	0	-0.072	-0.078	24.842	0.020	0.020	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.714	-0.811	28.982	-0.164	-0.164	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.775	-0.846	31.795	-0.105	-0.105	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.778	0.865	35.161	0.095	0.095	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.708	-0.822	37.952	-0.097	-0.097	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.018	-0.007	30.759	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.789	-0.872	36.106	-0.122	-0.122	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.870	-0.924	38.252	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.018	0.010	34.882	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	TRP	0	-0.013	-0.004	32.218	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.922	-0.965	38.041	-0.084	-0.084	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.918	-0.953	41.439	-0.071	-0.071	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.057	-0.052	37.118	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.019	-0.003	37.481	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.095	0.052	41.058	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.813	-0.840	42.427	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.012	-0.009	41.637	0.004	0.004	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.869	-0.927	42.895	-0.074	-0.074	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.849	0.927	45.526	0.063	0.063	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.009	0.022	46.249	0.003	0.003	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.017	0.014	47.237	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.015	-0.001	42.311	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.866	-0.935	45.441	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.026	0.034	44.566	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.002	0.003	45.409	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.034	0.004	41.917	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.804	-0.897	44.882	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.780	0.854	44.652	0.031	0.031	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.044	0.001	39.165	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.868	-0.919	44.777	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.023	-0.029	40.591	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.070	0.028	40.464	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.010	0.017	36.551	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.844	0.908	40.574	0.022	0.022	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.065	0.022	38.254	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.001	0.010	37.189	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.797	-0.854	40.658	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.006	-0.016	39.731	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.005	-0.016	40.665	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.769	-0.872	39.989	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.032	-0.008	39.980	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.007	0.002	40.696	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.007	-0.014	36.693	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.047	-0.013	41.987	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.020	0.019	39.402	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.043	-0.070	38.015	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.749	0.836	40.100	0.069	0.069	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.050	0.025	43.541	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.018	0.005	39.721	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.801	0.887	41.946	0.047	0.047	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.016	0.008	36.612	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.829	0.907	38.112	0.047	0.047	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.009	-0.003	35.867	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	72	TRP	0	-0.034	-0.028	33.461	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.001	0.008	36.531	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.038	-0.014	33.972	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.054	0.020	37.800	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.001	0.013	37.827	0.004	0.004	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.819	0.906	39.978	0.031	0.031	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.011	-0.010	39.442	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.901	-0.951	44.081	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.850	-0.923	41.803	-0.057	-0.057	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.923	-0.955	45.710	-0.039	-0.039	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.757	0.852	44.758	0.053	0.053	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.025	0.031	40.178	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.004	0.011	36.433	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.064	-0.042	36.483	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.006	0.007	29.786	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.012	0.006	32.820	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.022	-0.014	25.702	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.006	-0.009	27.231	0.007	0.007	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.037	0.000	25.623	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.006	-0.017	23.564	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.041	-0.042	19.834	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.069	0.022	21.026	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.005	0.006	23.815	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.044	0.028	26.754	0.008	0.008	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.784	0.866	28.628	0.053	0.053	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.014	0.028	30.249	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.019	-0.022	31.021	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.022	-0.002	32.826	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.026	-0.020	31.208	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.822	-0.900	28.569	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.036	-0.027	26.221	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.009	-0.003	30.402	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.021	0.014	26.684	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	TRP	0	0.068	0.020	26.761	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.026	0.014	31.635	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.054	-0.040	32.238	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.074	-0.022	28.409	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.013	0.009	33.253	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.026	-0.024	33.119	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.005	-0.001	35.669	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.030	-0.005	31.674	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.028	0.010	34.337	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.008	0.006	30.275	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.018	0.008	31.521	0.007	0.007	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.777	-0.888	31.208	-0.075	-0.075	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.079	-0.044	28.262	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	156	TYR	0	0.015	0.001	27.677	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	157	TYR	0	0.040	-0.017	25.159	0.002	0.002	0.000	0.000	0.000	0.000
119	A	158	ARG	1	0.832	0.926	30.865	0.085	0.085	0.000	0.000	0.000	0.000
120	A	159	ARG	1	0.790	0.900	34.465	0.083	0.083	0.000	0.000	0.000	0.000
121	A	160	VAL	0	0.006	0.002	29.218	0.002	0.002	0.000	0.000	0.000	0.000
122	A	161	PHE	0	0.051	0.011	27.318	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	162	THR	0	0.005	0.005	32.500	0.002	0.002	0.000	0.000	0.000	0.000
124	A	163	ASP	-1	-0.780	-0.892	34.495	-0.079	-0.079	0.000	0.000	0.000	0.000
125	A	164	ALA	0	0.017	0.003	31.550	0.003	0.003	0.000	0.000	0.000	0.000
126	A	165	VAL	0	0.034	0.020	33.523	0.000	0.000	0.000	0.000	0.000	0.000
127	A	166	ARG	1	0.814	0.898	35.970	0.073	0.073	0.000	0.000	0.000	0.000
128	A	167	ALA	0	0.025	0.015	34.950	0.005	0.005	0.000	0.000	0.000	0.000
129	A	168	VAL	0	-0.027	-0.004	34.800	0.002	0.002	0.000	0.000	0.000	0.000
130	A	169	GLU	-1	-0.860	-0.918	37.435	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	170	ALA	0	-0.001	0.004	39.681	0.004	0.004	0.000	0.000	0.000	0.000
132	A	171	ALA	0	0.017	0.016	37.692	0.004	0.004	0.000	0.000	0.000	0.000
133	A	172	ALA	0	-0.023	-0.017	39.828	0.003	0.003	0.000	0.000	0.000	0.000
134	A	173	SER	0	-0.078	-0.043	42.143	0.004	0.004	0.000	0.000	0.000	0.000
135	A	174	PHE	0	0.046	0.026	42.911	0.003	0.003	0.000	0.000	0.000	0.000
136	A	175	PRO	0	0.031	0.012	44.817	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	176	GLN	0	0.012	0.008	44.350	0.000	0.000	0.000	0.000	0.000	0.000
138	A	177	VAL	0	-0.007	0.003	40.273	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	178	ASP	-1	-0.801	-0.881	41.122	-0.064	-0.064	0.000	0.000	0.000	0.000
140	A	179	GLN	0	-0.017	-0.043	40.719	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	180	GLU	-1	-0.822	-0.890	40.724	-0.081	-0.081	0.000	0.000	0.000	0.000
142	A	181	ARG	1	0.730	0.857	37.702	0.062	0.062	0.000	0.000	0.000	0.000
143	A	182	ILE	0	-0.006	0.020	35.842	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	183	VAL	0	-0.022	-0.010	30.202	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	184	ILE	0	-0.034	-0.002	29.905	0.005	0.005	0.000	0.000	0.000	0.000
146	A	185	ALA	0	0.038	0.003	26.823	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	186	GLY	0	0.032	0.008	24.442	0.012	0.012	0.000	0.000	0.000	0.000
148	A	187	GLY	0	0.076	0.044	20.104	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	188	SER	0	0.011	0.014	17.936	0.013	0.013	0.000	0.000	0.000	0.000
150	A	189	GLN	0	0.028	0.036	19.076	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	190	GLY	0	0.014	0.015	22.252	0.008	0.008	0.000	0.000	0.000	0.000
152	A	191	GLY	0	0.019	0.020	21.805	0.010	0.010	0.000	0.000	0.000	0.000
153	A	192	GLY	0	0.050	0.018	22.385	0.000	0.000	0.000	0.000	0.000	0.000
154	A	193	ILE	0	-0.017	-0.014	23.583	0.012	0.012	0.000	0.000	0.000	0.000
155	A	194	ALA	0	0.000	0.003	25.827	0.010	0.010	0.000	0.000	0.000	0.000
156	A	195	LEU	0	0.007	0.001	23.350	0.005	0.005	0.000	0.000	0.000	0.000
157	A	196	ALA	0	0.023	0.032	26.726	0.008	0.008	0.000	0.000	0.000	0.000
158	A	197	VAL	0	0.007	-0.007	29.349	0.010	0.010	0.000	0.000	0.000	0.000
159	A	198	SER	0	-0.068	-0.057	29.210	0.007	0.007	0.000	0.000	0.000	0.000
160	A	199	ALA	0	-0.040	-0.022	31.430	0.003	0.003	0.000	0.000	0.000	0.000
161	A	200	LEU	0	-0.025	0.001	33.092	0.007	0.007	0.000	0.000	0.000	0.000
162	A	201	SER	0	0.007	0.003	35.219	0.010	0.010	0.000	0.000	0.000	0.000
163	A	202	LYS	1	0.802	0.876	36.927	0.080	0.080	0.000	0.000	0.000	0.000
164	A	203	LYS	1	0.915	0.949	38.680	0.076	0.076	0.000	0.000	0.000	0.000
165	A	204	ALA	0	0.010	0.022	33.886	0.001	0.001	0.000	0.000	0.000	0.000
166	A	205	LYS	1	0.791	0.889	35.420	0.084	0.084	0.000	0.000	0.000	0.000
167	A	206	ALA	0	0.004	0.003	31.177	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	207	LEU	0	-0.025	-0.006	26.082	0.002	0.002	0.000	0.000	0.000	0.000
169	A	208	LEU	0	-0.020	-0.005	24.981	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	209	CYS	0	-0.045	-0.025	22.600	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	210	ASP	-1	-0.733	-0.839	18.402	-0.285	-0.285	0.000	0.000	0.000	0.000
172	A	211	VAL	0	-0.038	-0.022	13.556	0.011	0.011	0.000	0.000	0.000	0.000
173	A	212	PRO	0	0.012	0.012	16.149	0.005	0.005	0.000	0.000	0.000	0.000
174	A	213	PHE	0	0.040	-0.013	17.866	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	214	LEU	0	-0.046	-0.014	19.230	0.014	0.014	0.000	0.000	0.000	0.000
176	A	215	CYS	0	-0.037	-0.002	19.172	0.028	0.028	0.000	0.000	0.000	0.000
177	A	216	HIS	0	0.034	-0.005	18.639	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	217	PHE	0	0.034	0.018	18.965	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	218	ARG	1	0.943	0.978	19.026	0.206	0.206	0.000	0.000	0.000	0.000
180	A	219	ARG	1	0.817	0.900	12.753	0.703	0.703	0.000	0.000	0.000	0.000
181	A	220	ALA	0	0.049	0.013	14.439	-0.069	-0.069	0.000	0.000	0.000	0.000
182	A	221	VAL	0	-0.030	-0.019	14.378	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	222	GLN	0	-0.042	0.001	14.987	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	223	LEU	0	-0.053	-0.025	9.889	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	224	VAL	0	-0.051	-0.018	9.067	-0.175	-0.175	0.000	0.000	0.000	0.000
186	A	225	ASP	-1	-0.928	-0.956	10.946	-0.181	-0.181	0.000	0.000	0.000	0.000
187	A	226	THR	0	-0.019	-0.030	10.761	0.093	0.093	0.000	0.000	0.000	0.000
188	A	227	HIS	0	-0.090	-0.038	13.651	0.000	0.000	0.000	0.000	0.000	0.000
189	A	228	PRO	0	0.059	0.011	15.599	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	229	TYR	0	0.048	0.009	15.348	0.051	0.051	0.000	0.000	0.000	0.000
191	A	230	ALA	0	0.016	0.014	15.808	0.022	0.022	0.000	0.000	0.000	0.000
192	A	231	GLU	-1	-0.856	-0.920	17.729	-0.124	-0.124	0.000	0.000	0.000	0.000
193	A	232	ILE	0	0.001	0.005	20.842	0.020	0.020	0.000	0.000	0.000	0.000
194	A	233	THR	0	0.043	0.017	17.179	0.019	0.019	0.000	0.000	0.000	0.000
195	A	234	ASN	0	0.016	-0.009	19.351	0.021	0.021	0.000	0.000	0.000	0.000
196	A	235	PHE	0	0.027	0.020	22.279	0.019	0.019	0.000	0.000	0.000	0.000
197	A	236	LEU	0	0.017	0.012	22.926	0.013	0.013	0.000	0.000	0.000	0.000
198	A	237	LYS	1	0.887	0.950	18.089	0.144	0.144	0.000	0.000	0.000	0.000
199	A	238	THR	0	-0.059	-0.016	24.417	0.018	0.018	0.000	0.000	0.000	0.000
200	A	239	HIS	0	-0.075	-0.048	27.949	0.015	0.015	0.000	0.000	0.000	0.000
201	A	240	ARG	1	0.975	0.985	27.063	0.060	0.060	0.000	0.000	0.000	0.000
202	A	241	ASP	-1	-0.825	-0.891	28.805	-0.084	-0.084	0.000	0.000	0.000	0.000
203	A	242	LYS	1	0.820	0.893	30.181	0.078	0.078	0.000	0.000	0.000	0.000
204	A	243	GLU	-1	-0.890	-0.945	24.401	-0.176	-0.176	0.000	0.000	0.000	0.000
205	A	244	GLU	-1	-0.866	-0.912	27.902	-0.120	-0.120	0.000	0.000	0.000	0.000
206	A	245	ILE	0	0.082	0.031	30.266	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	246	VAL	0	-0.010	0.015	25.952	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	247	PHE	0	0.013	-0.014	21.636	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	248	ARG	1	0.764	0.862	27.184	0.104	0.104	0.000	0.000	0.000	0.000
210	A	249	THR	0	-0.022	-0.005	30.292	0.003	0.003	0.000	0.000	0.000	0.000
211	A	250	LEU	0	-0.023	-0.026	24.008	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	251	SER	0	-0.060	-0.031	27.573	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	252	TYR	0	-0.033	-0.037	28.922	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	253	PHE	0	-0.039	-0.042	27.836	0.006	0.006	0.000	0.000	0.000	0.000
215	A	254	ASP	-1	-0.781	-0.875	23.418	-0.295	-0.295	0.000	0.000	0.000	0.000
216	A	255	GLY	0	0.066	0.008	23.918	0.011	0.011	0.000	0.000	0.000	0.000
217	A	256	VAL	0	-0.032	-0.032	22.332	0.006	0.006	0.000	0.000	0.000	0.000
218	A	257	ASN	0	-0.050	-0.024	25.088	0.002	0.002	0.000	0.000	0.000	0.000
219	A	258	PHE	0	0.017	0.032	27.734	0.013	0.013	0.000	0.000	0.000	0.000
220	A	259	ALA	0	-0.002	0.004	25.682	0.010	0.010	0.000	0.000	0.000	0.000
221	A	260	ALA	0	0.017	0.008	27.814	0.008	0.008	0.000	0.000	0.000	0.000
222	A	261	ARG	1	0.701	0.784	30.284	0.154	0.154	0.000	0.000	0.000	0.000
223	A	262	ALA	0	0.017	0.014	30.059	0.010	0.010	0.000	0.000	0.000	0.000
224	A	263	LYS	1	0.810	0.896	32.174	0.142	0.142	0.000	0.000	0.000	0.000
225	A	264	ILE	0	0.005	0.025	31.523	0.003	0.003	0.000	0.000	0.000	0.000
226	A	265	PRO	0	0.007	0.019	31.217	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	266	ALA	0	-0.001	-0.001	26.562	0.001	0.001	0.000	0.000	0.000	0.000
228	A	267	LEU	0	-0.023	0.001	22.468	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	268	PHE	0	0.022	0.002	20.097	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	269	SER	0	-0.057	-0.060	16.635	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	270	VAL	0	0.004	0.007	12.328	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	271	GLY	0	0.067	0.041	10.297	0.075	0.075	0.000	0.000	0.000	0.000
233	A	272	LEU	0	-0.077	-0.040	7.620	-0.063	-0.063	0.000	0.000	0.000	0.000
234	A	273	MET	0	-0.009	-0.001	2.758	-1.298	-1.694	2.928	-0.722	-1.810	-0.006
235	A	274	ASP	-1	-0.735	-0.847	5.425	-0.529	-0.529	0.000	0.000	0.000	0.000
236	A	275	ASN	0	0.024	0.016	6.207	0.014	0.014	0.000	0.000	0.000	0.000
237	A	276	ILE	0	-0.028	0.007	8.221	0.236	0.236	0.000	0.000	0.000	0.000
238	A	277	CYS	0	-0.117	-0.054	11.719	0.117	0.117	0.000	0.000	0.000	0.000
239	A	278	PRO	0	0.060	0.054	10.343	-0.056	-0.056	0.000	0.000	0.000	0.000
240	A	279	PRO	0	0.031	0.037	8.911	0.222	0.222	0.000	0.000	0.000	0.000
241	A	280	SER	0	-0.012	-0.043	12.015	0.208	0.208	0.000	0.000	0.000	0.000
242	A	281	THR	0	-0.064	-0.049	14.491	0.126	0.126	0.000	0.000	0.000	0.000
243	A	282	VAL	0	0.030	0.020	14.984	0.080	0.080	0.000	0.000	0.000	0.000
244	A	283	PHE	0	-0.012	-0.025	13.976	0.067	0.067	0.000	0.000	0.000	0.000
245	A	284	ALA	0	-0.002	0.014	17.787	0.054	0.054	0.000	0.000	0.000	0.000
246	A	285	ALA	0	0.032	0.013	20.177	0.043	0.043	0.000	0.000	0.000	0.000
247	A	286	TYR	0	0.026	0.011	20.239	0.037	0.037	0.000	0.000	0.000	0.000
248	A	287	ASN	0	-0.046	-0.043	19.650	0.047	0.047	0.000	0.000	0.000	0.000
249	A	288	TYR	0	-0.060	-0.054	23.268	0.040	0.040	0.000	0.000	0.000	0.000
250	A	289	TYR	0	-0.073	-0.029	25.206	0.015	0.015	0.000	0.000	0.000	0.000
251	A	290	ALA	0	-0.009	0.014	27.033	0.000	0.000	0.000	0.000	0.000	0.000
252	A	291	GLY	0	0.073	0.045	30.107	0.015	0.015	0.000	0.000	0.000	0.000
253	A	292	PRO	0	-0.043	-0.023	29.953	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	293	LYS	1	0.813	0.896	25.351	0.230	0.230	0.000	0.000	0.000	0.000
255	A	294	GLU	-1	-0.759	-0.841	23.825	-0.167	-0.167	0.000	0.000	0.000	0.000
256	A	295	ILE	0	-0.019	-0.005	17.440	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	296	ARG	1	0.733	0.857	17.714	0.233	0.233	0.000	0.000	0.000	0.000
258	A	297	ILE	0	0.018	-0.005	12.644	-0.036	-0.036	0.000	0.000	0.000	0.000
259	A	298	TYR	0	0.015	0.003	11.674	0.073	0.073	0.000	0.000	0.000	0.000
260	A	299	PRO	0	-0.020	-0.034	8.884	-0.157	-0.157	0.000	0.000	0.000	0.000
261	A	300	TYR	0	-0.001	-0.006	5.709	-0.246	-0.246	0.000	0.000	0.000	0.000
262	A	301	ASN	0	-0.033	-0.009	6.704	0.143	0.143	0.000	0.000	0.000	0.000
263	A	302	ASN	0	0.020	0.004	6.150	-0.373	-0.373	0.000	0.000	0.000	0.000
264	A	303	HIS	1	0.795	0.848	8.248	0.580	0.580	0.000	0.000	0.000	0.000
265	A	304	GLU	-1	-0.762	-0.869	10.142	-0.379	-0.379	0.000	0.000	0.000	0.000
266	A	305	GLY	0	-0.017	-0.014	12.329	0.049	0.049	0.000	0.000	0.000	0.000
267	A	306	GLY	0	0.055	0.015	12.760	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	307	GLY	0	-0.010	-0.003	15.461	0.045	0.045	0.000	0.000	0.000	0.000
269	A	308	SER	0	0.025	-0.007	17.879	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	309	PHE	0	-0.007	0.014	17.911	0.012	0.012	0.000	0.000	0.000	0.000
271	A	310	GLN	0	0.022	0.007	18.010	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	311	ALA	0	0.030	0.023	19.951	0.005	0.005	0.000	0.000	0.000	0.000
273	A	312	VAL	0	0.020	0.004	23.047	0.009	0.009	0.000	0.000	0.000	0.000
274	A	313	GLU	-1	-0.825	-0.896	20.650	-0.154	-0.154	0.000	0.000	0.000	0.000
275	A	314	GLN	0	-0.016	-0.018	22.563	0.021	0.021	0.000	0.000	0.000	0.000
276	A	315	VAL	0	-0.003	0.006	25.566	0.007	0.007	0.000	0.000	0.000	0.000
277	A	316	LYS	1	0.836	0.904	23.822	0.132	0.132	0.000	0.000	0.000	0.000
278	A	317	PHE	0	-0.052	-0.026	26.465	0.004	0.004	0.000	0.000	0.000	0.000
279	A	318	LEU	0	0.028	0.010	28.494	0.004	0.004	0.000	0.000	0.000	0.000
280	A	319	LYS	1	0.778	0.876	31.316	0.079	0.079	0.000	0.000	0.000	0.000
281	A	320	LYS	1	0.854	0.914	28.066	0.139	0.139	0.000	0.000	0.000	0.000
282	A	321	LEU	0	-0.036	-0.006	32.065	0.004	0.004	0.000	0.000	0.000	0.000
283	A	322	PHE	0	-0.005	-0.011	34.108	0.002	0.002	0.000	0.000	0.000	0.000
284	A	323	GLU	-1	-0.858	-0.891	36.115	-0.066	-0.066	0.000	0.000	0.000	0.000

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