FMO DATABASE

FMODB ID: 3JK9L

Calculation Name: 5HEA-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5HEA

Chain ID: A

ChEMBL ID:
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UniProt ID: I1ZPA1

Base Structure: X-ray

Registration Date: 2023-09-22

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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4178986.431719
FMO2-HF: Nuclear repulsion	4063705.414322
FMO2-HF: Total energy	-115281.017397
FMO2-MP2: Total energy	-115615.652268

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:4:GLY)

Summations of interaction energy for fragment #1(A:4: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.
-0.303	3.653	1.924	-2.787	-3.093	-0.013

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.029

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	6	LEU	0	0.032	0.047	3.861	-0.685	0.787	-0.004	-0.813	-0.655	0.004
4	A	7	ILE	0	-0.020	-0.008	5.862	0.468	0.468	0.000	0.000	0.000	0.000
5	A	8	SER	0	-0.021	-0.042	8.422	0.052	0.052	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.025	-0.016	10.780	0.099	0.099	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.037	-0.003	13.847	0.016	0.016	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.009	0.000	17.413	0.038	0.038	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.011	0.009	20.038	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	13	VAL	0	-0.018	0.010	23.515	0.016	0.016	0.000	0.000	0.000	0.000
11	A	14	TYR	0	0.015	0.001	26.121	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.023	-0.002	29.902	0.001	0.001	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.047	0.029	26.608	0.007	0.007	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.838	-0.911	28.747	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.851	0.921	29.670	0.025	0.025	0.000	0.000	0.000	0.000
16	A	19	TYR	0	-0.015	-0.002	26.977	0.008	0.008	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.058	0.033	22.872	0.004	0.004	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.870	0.929	23.195	0.041	0.041	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.849	0.902	22.710	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	23	CYS	0	-0.037	0.013	20.677	0.005	0.005	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.066	0.034	18.528	0.002	0.002	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.857	-0.909	17.906	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	26	SER	0	-0.141	-0.081	17.891	0.030	0.030	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.030	0.017	14.428	0.035	0.035	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.012	-0.009	13.159	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.940	0.968	13.461	-0.107	-0.107	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.021	-0.007	9.969	0.147	0.147	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.019	-0.038	9.497	-0.113	-0.113	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.040	-0.041	2.718	-0.596	0.673	1.871	-1.411	-1.730	-0.015
30	A	33	LYS	1	0.864	0.910	6.009	-1.034	-1.034	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.052	-0.023	3.696	1.160	1.641	0.005	-0.218	-0.267	0.000
32	A	35	PHE	0	-0.004	-0.012	5.657	-0.478	-0.478	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.734	-0.839	8.449	-0.708	-0.708	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.028	-0.023	12.163	0.038	0.038	0.000	0.000	0.000	0.000
35	A	38	ILE	0	0.005	0.011	15.122	0.024	0.024	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.030	0.010	17.952	0.035	0.035	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.018	-0.002	20.619	0.004	0.004	0.000	0.000	0.000	0.000
38	A	41	ASN	0	0.023	0.011	23.836	0.029	0.029	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.751	-0.857	26.983	-0.126	-0.126	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.016	0.005	29.468	0.012	0.012	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.039	-0.038	29.757	0.010	0.010	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.061	-0.025	32.505	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.767	-0.863	32.217	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.049	-0.049	32.436	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.003	-0.026	28.189	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	49	SER	0	-0.002	0.008	27.716	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.034	0.006	28.453	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.002	0.005	25.168	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	52	CYS	0	-0.030	-0.014	23.826	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.820	-0.897	23.884	-0.171	-0.171	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.890	-0.926	25.896	-0.068	-0.068	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.027	-0.052	20.245	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.029	0.013	20.427	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.758	0.872	21.371	0.124	0.124	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.072	-0.031	19.967	0.012	0.012	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.764	-0.862	14.741	-0.264	-0.264	0.000	0.000	0.000	0.000
57	A	60	ASN	0	-0.027	-0.013	13.593	0.033	0.033	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.792	0.891	9.712	0.261	0.261	0.000	0.000	0.000	0.000
59	A	62	ILE	0	-0.048	-0.014	14.040	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	63	GLN	0	-0.013	-0.007	16.240	0.017	0.017	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.026	-0.012	18.955	0.011	0.011	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.029	-0.014	21.551	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	66	HIS	0	-0.043	-0.024	24.479	0.017	0.017	0.000	0.000	0.000	0.000
64	A	67	GLN	0	-0.059	-0.034	27.575	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	68	THR	0	-0.021	-0.031	30.132	0.008	0.008	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.073	-0.028	32.446	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.021	-0.015	31.535	0.005	0.005	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.002	0.005	31.623	0.002	0.002	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.030	-0.002	27.757	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	73	SER	0	0.010	-0.005	26.659	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.015	0.014	26.992	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.031	0.021	25.448	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.828	0.877	22.422	0.098	0.098	0.000	0.000	0.000	0.000
74	A	77	ASN	0	-0.010	-0.014	22.127	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.010	0.023	23.494	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.048	0.011	20.075	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.042	-0.032	18.742	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	81	THR	0	-0.081	-0.051	19.526	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	82	TYR	0	-0.015	0.007	16.791	0.028	0.028	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.044	-0.018	15.174	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.029	-0.010	13.746	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	85	GLY	0	-0.012	-0.004	10.228	-0.162	-0.162	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.822	0.909	7.943	1.349	1.349	0.000	0.000	0.000	0.000
84	A	87	TYR	0	-0.044	-0.053	6.417	0.375	0.375	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.013	0.015	10.859	-0.088	-0.088	0.000	0.000	0.000	0.000
86	A	89	THR	0	-0.015	-0.032	11.982	0.089	0.089	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.015	0.003	14.457	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	91	VAL	0	0.012	-0.002	15.969	0.036	0.036	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.798	-0.875	18.818	-0.123	-0.123	0.000	0.000	0.000	0.000
90	A	93	SER	0	0.015	-0.053	22.482	0.021	0.021	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.816	-0.879	23.506	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.778	-0.853	22.133	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.033	-0.026	20.232	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.012	-0.002	15.229	0.006	0.006	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.803	-0.885	16.867	0.220	0.220	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.962	-0.969	14.186	0.374	0.374	0.000	0.000	0.000	0.000
97	A	100	PHE	0	0.035	0.022	11.764	0.052	0.052	0.000	0.000	0.000	0.000
98	A	101	TYR	0	0.002	0.003	11.740	0.080	0.080	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.020	0.009	7.647	0.008	0.008	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.833	-0.873	6.766	2.007	2.007	0.000	0.000	0.000	0.000
101	A	104	HIS	0	-0.033	-0.040	8.209	0.181	0.181	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.013	0.018	10.953	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	106	TYR	0	-0.004	-0.014	3.447	-0.737	-0.003	0.052	-0.345	-0.441	-0.002
104	A	107	ARG	1	0.818	0.905	6.682	-2.523	-2.523	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.020	0.010	9.221	-0.114	-0.114	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.047	-0.007	9.685	-0.070	-0.070	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.013	-0.007	6.271	-0.077	-0.077	0.000	0.000	0.000	0.000
108	A	111	ASP	-1	-0.911	-0.962	9.086	1.066	1.066	0.000	0.000	0.000	0.000
109	A	112	ASN	0	-0.060	-0.025	11.263	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	113	GLY	0	-0.026	-0.009	12.605	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.013	-0.016	13.769	-0.073	-0.073	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.759	-0.880	13.526	-0.191	-0.191	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.021	-0.010	14.905	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	117	SER	0	-0.046	-0.030	12.153	0.022	0.022	0.000	0.000	0.000	0.000
115	A	118	VAL	0	0.018	0.003	15.107	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	119	CYS	0	-0.027	0.005	16.541	0.031	0.031	0.000	0.000	0.000	0.000
117	A	120	ASN	0	0.029	0.006	18.429	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	121	PHE	0	-0.004	-0.004	20.652	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	ASN	0	-0.003	0.006	23.021	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	123	SER	0	0.018	0.003	25.272	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	124	PHE	0	-0.030	-0.013	27.215	0.011	0.011	0.000	0.000	0.000	0.000
122	A	125	ASN	0	-0.020	-0.010	29.072	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.711	-0.830	29.493	0.015	0.015	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.837	-0.887	33.243	0.010	0.010	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.879	0.941	35.798	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.064	-0.025	31.738	0.008	0.008	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.026	-0.002	32.533	0.006	0.006	0.000	0.000	0.000	0.000
128	A	131	PHE	0	0.012	0.006	24.885	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.028	-0.005	29.403	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	PHE	0	-0.011	-0.015	25.256	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.012	-0.006	28.259	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.057	-0.006	23.759	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	THR	0	-0.018	-0.030	25.304	0.012	0.012	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.961	0.961	24.306	-0.191	-0.191	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.842	-0.893	25.679	0.170	0.170	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.869	0.925	27.199	-0.133	-0.133	0.000	0.000	0.000	0.000
137	A	140	TYR	0	0.000	0.018	17.300	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	141	PHE	0	-0.010	-0.009	22.867	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	CYS	0	-0.022	-0.006	17.949	0.012	0.012	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.813	0.896	20.401	-0.080	-0.080	0.000	0.000	0.000	0.000
141	A	144	ASN	0	0.028	0.033	18.004	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.020	-0.010	20.712	0.005	0.005	0.000	0.000	0.000	0.000
143	A	146	THR	0	0.024	-0.017	22.127	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	147	ILE	0	0.023	0.000	21.908	0.007	0.007	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.010	-0.006	25.444	0.000	0.000	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.777	-0.850	26.398	0.046	0.046	0.000	0.000	0.000	0.000
147	A	150	TRP	0	-0.039	-0.019	22.166	0.007	0.007	0.000	0.000	0.000	0.000
148	A	151	MET	0	-0.056	-0.023	26.306	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.927	-0.958	29.192	0.004	0.004	0.000	0.000	0.000	0.000
150	A	153	LEU	0	0.005	-0.003	28.473	0.005	0.005	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.941	-0.958	29.253	0.053	0.053	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.072	-0.034	30.599	0.003	0.003	0.000	0.000	0.000	0.000
153	A	156	SER	0	0.014	0.000	32.287	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.003	0.001	33.950	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.011	-0.006	30.673	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	159	ASN	0	-0.014	-0.016	26.823	0.003	0.003	0.000	0.000	0.000	0.000
157	A	160	ASN	0	0.031	0.012	27.996	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.063	0.030	28.339	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	162	PHE	0	-0.001	0.007	27.278	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.011	0.003	22.515	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	164	THR	0	0.009	0.017	24.226	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	165	PHE	0	0.033	0.002	24.894	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.065	-0.041	27.220	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.006	0.012	22.701	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	SER	0	0.003	-0.022	21.300	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	PRO	0	-0.025	0.002	18.818	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	170	THR	0	-0.044	-0.028	17.658	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.842	0.931	16.492	0.071	0.071	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.022	0.020	8.973	-0.054	-0.054	0.000	0.000	0.000	0.000
170	A	173	PHE	0	0.021	0.000	13.544	0.061	0.061	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.845	0.916	12.061	0.135	0.135	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.026	0.012	13.060	0.073	0.073	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.888	-0.953	14.678	-0.454	-0.454	0.000	0.000	0.000	0.000
174	A	177	LEU	0	0.005	0.002	16.840	0.049	0.049	0.000	0.000	0.000	0.000
175	A	178	PHE	0	0.012	-0.010	16.537	0.045	0.045	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.880	-0.914	20.810	-0.207	-0.207	0.000	0.000	0.000	0.000
177	A	180	GLY	0	-0.010	-0.005	23.051	0.022	0.022	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.056	-0.013	23.421	0.022	0.022	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.858	0.924	22.392	0.252	0.252	0.000	0.000	0.000	0.000
180	A	183	PHE	0	0.028	0.026	22.296	0.017	0.017	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.016	0.004	27.574	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	185	LEU	0	0.044	0.004	30.350	0.003	0.003	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.007	0.012	32.705	0.006	0.006	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.779	0.878	33.431	0.082	0.082	0.000	0.000	0.000	0.000
185	A	188	LEU	0	0.061	0.036	32.304	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.792	0.858	31.758	0.040	0.040	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.751	-0.876	27.685	-0.088	-0.088	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.721	-0.834	25.267	-0.114	-0.114	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.740	-0.825	27.135	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	193	ALA	0	0.021	0.031	29.890	0.004	0.004	0.000	0.000	0.000	0.000
191	A	194	THR	0	-0.051	-0.047	24.581	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	195	ILE	0	0.003	0.008	21.608	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.021	-0.046	23.911	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.837	0.896	26.197	0.127	0.127	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.011	0.006	19.938	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.005	-0.033	20.690	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.021	-0.013	23.004	0.005	0.005	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.767	0.883	21.695	0.208	0.208	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.040	-0.001	19.651	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	203	SER	0	-0.042	-0.023	20.053	0.012	0.012	0.000	0.000	0.000	0.000
201	A	204	GLN	0	-0.075	-0.059	17.265	0.023	0.023	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.003	0.013	17.962	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	206	THR	0	-0.005	0.002	15.547	0.008	0.008	0.000	0.000	0.000	0.000
204	A	207	PHE	0	-0.015	-0.003	17.324	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	208	ILE	0	0.033	0.014	14.642	0.025	0.025	0.000	0.000	0.000	0.000
206	A	209	ASN	0	-0.023	-0.005	18.935	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.761	-0.869	16.373	0.368	0.368	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.006	-0.001	20.253	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.050	-0.051	16.791	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	213	TYR	0	-0.013	-0.054	17.824	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	214	TYR	0	-0.093	-0.074	19.934	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	215	TYR	0	0.002	0.006	23.321	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.027	-0.037	25.567	0.007	0.007	0.000	0.000	0.000	0.000
214	A	217	GLN	0	0.025	0.010	28.194	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	218	ARG	1	0.733	0.810	29.816	0.022	0.022	0.000	0.000	0.000	0.000
216	A	229	ASP	-1	-0.749	-0.846	37.265	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	230	ASP	-1	-0.805	-0.879	36.667	-0.056	-0.056	0.000	0.000	0.000	0.000
218	A	231	ILE	0	0.008	-0.016	38.332	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	232	SER	0	0.025	0.019	40.931	0.002	0.002	0.000	0.000	0.000	0.000
220	A	233	SER	0	-0.009	-0.027	35.572	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	234	MET	0	-0.074	0.005	36.593	0.001	0.001	0.000	0.000	0.000	0.000
222	A	235	ILE	0	-0.009	0.004	37.631	0.002	0.002	0.000	0.000	0.000	0.000
223	A	236	SER	0	0.026	0.000	38.714	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	237	ASN	0	-0.010	-0.030	33.077	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	238	ALA	0	-0.017	-0.001	34.910	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	239	GLU	-1	-0.772	-0.845	36.905	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	240	GLU	-1	-0.816	-0.866	33.098	-0.080	-0.080	0.000	0.000	0.000	0.000
228	A	241	ARG	1	0.837	0.907	30.895	0.048	0.048	0.000	0.000	0.000	0.000
229	A	242	ILE	0	-0.008	-0.009	34.240	0.001	0.001	0.000	0.000	0.000	0.000
230	A	243	ALA	0	0.010	0.008	37.118	0.001	0.001	0.000	0.000	0.000	0.000
231	A	244	LEU	0	-0.011	0.004	31.808	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	245	LEU	0	0.034	0.002	30.699	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	246	ALA	0	0.002	0.009	34.157	0.002	0.002	0.000	0.000	0.000	0.000
234	A	247	SER	0	-0.086	-0.056	36.040	0.001	0.001	0.000	0.000	0.000	0.000
235	A	248	MET	0	-0.075	-0.027	28.671	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	249	GLY	0	-0.025	-0.001	33.597	0.001	0.001	0.000	0.000	0.000	0.000
237	A	250	TYR	0	-0.021	-0.013	28.173	0.006	0.006	0.000	0.000	0.000	0.000
238	A	251	ASP	-1	-0.789	-0.875	34.296	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.022	-0.028	35.214	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	253	THR	0	-0.033	-0.023	37.541	0.000	0.000	0.000	0.000	0.000	0.000
241	A	254	GLU	-1	-0.737	-0.860	34.637	0.008	0.008	0.000	0.000	0.000	0.000
242	A	255	GLN	0	-0.006	0.005	31.747	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	256	ILE	0	0.024	0.008	36.534	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	257	LYS	1	0.782	0.879	38.667	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	258	SER	0	0.005	0.007	36.311	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	259	TYR	0	-0.048	-0.057	38.358	0.000	0.000	0.000	0.000	0.000	0.000
247	A	260	LYS	1	0.906	0.956	40.573	0.008	0.008	0.000	0.000	0.000	0.000
248	A	261	GLY	0	-0.013	0.002	41.494	0.001	0.001	0.000	0.000	0.000	0.000
249	A	262	ARG	1	0.751	0.828	33.363	0.034	0.034	0.000	0.000	0.000	0.000
250	A	263	LEU	0	-0.004	0.002	41.127	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	264	LYS	1	0.807	0.899	44.651	0.007	0.007	0.000	0.000	0.000	0.000
252	A	265	LYS	1	0.851	0.915	39.721	0.020	0.020	0.000	0.000	0.000	0.000
253	A	266	CYS	0	-0.075	-0.030	43.555	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	267	CYS	0	-0.024	-0.010	45.098	0.001	0.001	0.000	0.000	0.000	0.000
255	A	268	GLU	-1	-0.798	-0.876	47.982	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	269	ASP	-1	-0.825	-0.926	43.419	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	270	ALA	0	-0.024	-0.009	46.728	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	271	LEU	0	-0.022	-0.009	47.928	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	272	ARG	1	0.790	0.874	48.348	0.010	0.010	0.000	0.000	0.000	0.000
260	A	273	ASN	0	-0.029	-0.008	44.786	0.002	0.002	0.000	0.000	0.000	0.000
261	A	274	GLY	0	0.006	0.009	49.175	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	275	GLN	0	0.000	0.006	44.294	0.000	0.000	0.000	0.000	0.000	0.000
263	A	276	ILE	0	0.002	-0.016	49.853	0.000	0.000	0.000	0.000	0.000	0.000
264	A	277	GLU	-1	-0.912	-0.949	50.445	-0.036	-0.036	0.000	0.000	0.000	0.000
265	A	278	LEU	0	0.020	0.004	44.064	0.000	0.000	0.000	0.000	0.000	0.000
266	A	279	TYR	0	0.015	0.000	48.432	0.001	0.001	0.000	0.000	0.000	0.000
267	A	280	GLN	0	0.027	0.022	50.454	0.000	0.000	0.000	0.000	0.000	0.000
268	A	281	GLN	0	-0.017	-0.020	48.338	0.000	0.000	0.000	0.000	0.000	0.000
269	A	284	ASN	0	0.010	0.016	51.378	0.002	0.002	0.000	0.000	0.000	0.000
270	A	285	LYS	1	0.851	0.899	44.793	0.036	0.036	0.000	0.000	0.000	0.000
271	A	286	LEU	0	-0.025	-0.013	47.827	0.001	0.001	0.000	0.000	0.000	0.000
272	A	287	ASP	-1	-0.838	-0.913	49.721	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	288	LEU	0	0.007	-0.002	51.746	0.001	0.001	0.000	0.000	0.000	0.000
274	A	289	ILE	0	-0.028	-0.011	46.107	0.001	0.001	0.000	0.000	0.000	0.000
275	A	290	GLU	-1	-0.877	-0.943	48.373	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	291	ASN	0	-0.058	-0.037	52.144	0.003	0.003	0.000	0.000	0.000	0.000
277	A	292	TYR	0	-0.068	-0.017	54.550	0.001	0.001	0.000	0.000	0.000	0.000
278	A	293	PRO	0	-0.005	0.010	51.779	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	294	LYS	1	0.938	0.962	52.407	0.013	0.013	0.000	0.000	0.000	0.000
280	A	295	GLU	-1	-0.954	-0.970	54.216	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)