FMO DATABASE

FMODB ID: NNZ9Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4164378.815347
FMO2-HF: Nuclear repulsion	4049099.446961
FMO2-HF: Total energy	-115279.368387
FMO2-MP2: Total energy	-115613.866624

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.
-0.53	3.634	1.398	-2.603	-2.957	-0.006

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 : 0.063 / q_NPA : 0.037

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	0.046	0.064	3.814	-1.451	0.239	-0.007	-0.969	-0.713	0.005
4	A	7	ILE	0	-0.015	-0.002	5.928	0.666	0.666	0.000	0.000	0.000	0.000
5	A	8	SER	0	-0.015	-0.061	8.291	0.038	0.038	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.033	-0.019	11.359	0.123	0.123	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.037	-0.004	14.109	0.025	0.025	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.018	-0.001	17.743	0.040	0.040	0.000	0.000	0.000	0.000
9	A	12	PRO	0	-0.004	0.002	20.341	0.004	0.004	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.002	0.005	23.800	0.016	0.016	0.000	0.000	0.000	0.000
11	A	14	TYR	0	-0.008	-0.012	26.382	0.003	0.003	0.000	0.000	0.000	0.000
12	A	15	ASN	0	0.008	0.016	30.100	0.002	0.002	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.052	0.029	26.930	0.009	0.009	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.856	-0.940	29.120	-0.085	-0.085	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.867	0.932	30.355	0.065	0.065	0.000	0.000	0.000	0.000
16	A	19	TYR	0	-0.025	-0.016	27.595	0.009	0.009	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.054	0.037	23.527	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.992	0.990	23.538	0.071	0.071	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.842	0.928	23.006	0.058	0.058	0.000	0.000	0.000	0.000
20	A	23	CYS	0	-0.005	0.027	20.981	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.039	0.012	18.989	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.862	-0.909	18.112	-0.116	-0.116	0.000	0.000	0.000	0.000
23	A	26	SER	0	-0.144	-0.084	18.033	0.014	0.014	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.029	0.012	14.789	0.015	0.015	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.014	0.005	13.358	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.871	0.948	13.573	0.023	0.023	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.036	-0.005	10.295	0.115	0.115	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.023	-0.062	10.091	-0.088	-0.088	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.083	-0.064	2.627	-0.639	0.179	1.332	-0.882	-1.267	-0.009
30	A	33	LYS	1	0.946	0.956	5.416	-0.543	-0.543	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.042	-0.031	3.290	1.257	2.147	0.021	-0.394	-0.517	0.000
32	A	35	PHE	0	0.009	0.004	5.074	-0.458	-0.467	-0.001	-0.004	0.014	0.000
33	A	36	GLU	-1	-0.736	-0.833	8.426	-0.867	-0.867	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.032	-0.019	11.897	0.038	0.038	0.000	0.000	0.000	0.000
35	A	38	ILE	0	0.004	0.013	15.009	0.033	0.033	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.029	0.008	17.925	0.037	0.037	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.023	-0.007	20.881	0.004	0.004	0.000	0.000	0.000	0.000
38	A	41	ASN	0	0.004	0.005	24.057	0.030	0.030	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.767	-0.887	27.163	-0.164	-0.164	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.017	0.000	29.836	0.014	0.014	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.039	-0.029	30.066	0.012	0.012	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.047	-0.028	32.778	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.803	-0.865	32.790	-0.107	-0.107	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.034	-0.024	32.611	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.023	-0.038	28.640	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	49	SER	0	0.012	0.007	27.935	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.044	0.017	28.175	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	51	ILE	0	0.009	0.006	25.475	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	52	CYS	0	-0.037	-0.017	23.922	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.851	-0.918	23.484	-0.237	-0.237	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-1.019	-1.006	24.738	-0.129	-0.129	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.049	-0.060	20.099	0.003	0.003	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.031	0.020	19.980	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.866	0.938	20.460	0.148	0.148	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.064	-0.025	19.230	0.010	0.010	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.770	-0.885	14.206	-0.432	-0.432	0.000	0.000	0.000	0.000
57	A	60	ASN	0	-0.019	-0.009	13.972	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.804	0.912	9.073	0.589	0.589	0.000	0.000	0.000	0.000
59	A	62	ILE	0	-0.029	-0.002	13.388	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	63	GLN	0	-0.009	-0.007	16.061	0.014	0.014	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.012	-0.004	18.705	0.012	0.012	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.046	-0.014	22.084	0.002	0.002	0.000	0.000	0.000	0.000
63	A	66	HIS	0	-0.033	-0.031	24.467	0.015	0.015	0.000	0.000	0.000	0.000
64	A	67	GLN	0	-0.052	-0.026	28.021	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	68	THR	0	-0.026	-0.033	30.283	0.007	0.007	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.058	-0.021	32.766	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.040	-0.024	31.731	0.007	0.007	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.022	0.003	31.948	0.004	0.004	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.058	0.013	28.178	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.003	-0.020	26.836	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.023	0.012	26.980	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.020	0.017	25.784	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.881	0.930	22.556	0.162	0.162	0.000	0.000	0.000	0.000
74	A	77	ASN	0	-0.018	-0.022	22.222	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.017	0.023	23.484	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.051	0.011	20.428	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.055	-0.037	18.714	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	81	THR	0	-0.106	-0.045	19.152	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	82	TYR	0	-0.001	-0.004	17.265	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.029	0.000	14.925	-0.047	-0.047	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.027	-0.011	14.012	0.013	0.013	0.000	0.000	0.000	0.000
82	A	85	GLY	0	-0.021	-0.001	10.184	-0.160	-0.160	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.821	0.914	7.519	1.157	1.157	0.000	0.000	0.000	0.000
84	A	87	TYR	0	-0.040	-0.031	6.172	0.403	0.403	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.019	0.019	10.476	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	89	THR	0	-0.047	-0.049	12.382	0.102	0.102	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.020	0.005	14.418	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.006	-0.009	16.268	0.028	0.028	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.832	-0.917	18.976	-0.180	-0.180	0.000	0.000	0.000	0.000
90	A	93	SER	0	-0.013	-0.049	22.540	0.016	0.016	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.886	-0.944	23.885	-0.095	-0.095	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.794	-0.866	22.575	-0.081	-0.081	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.055	-0.044	20.750	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.013	0.003	15.719	0.011	0.011	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.830	-0.913	17.152	0.107	0.107	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.935	-0.962	14.902	0.217	0.217	0.000	0.000	0.000	0.000
97	A	100	PHE	0	0.028	0.017	12.392	0.008	0.008	0.000	0.000	0.000	0.000
98	A	101	TYR	0	0.001	0.004	12.422	0.053	0.053	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.030	0.006	8.442	0.014	0.014	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.842	-0.863	7.486	1.170	1.170	0.000	0.000	0.000	0.000
101	A	104	HIS	0	-0.027	-0.027	8.564	0.209	0.209	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.019	0.021	10.942	0.020	0.020	0.000	0.000	0.000	0.000
103	A	106	TYR	0	-0.018	-0.018	3.671	-0.104	0.671	0.053	-0.354	-0.474	-0.002
104	A	107	ARG	1	0.878	0.907	7.483	-1.878	-1.878	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.002	0.019	9.030	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.009	0.010	9.544	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.019	-0.021	6.305	-0.056	-0.056	0.000	0.000	0.000	0.000
108	A	111	ASP	-1	-0.927	-0.960	9.530	1.046	1.046	0.000	0.000	0.000	0.000
109	A	112	ASN	0	-0.094	-0.061	11.788	-0.053	-0.053	0.000	0.000	0.000	0.000
110	A	113	GLY	0	-0.035	0.002	13.098	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.038	-0.034	13.850	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.788	-0.903	13.656	-0.175	-0.175	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.013	-0.015	14.622	-0.070	-0.070	0.000	0.000	0.000	0.000
114	A	117	SER	0	-0.031	-0.016	11.907	0.032	0.032	0.000	0.000	0.000	0.000
115	A	118	VAL	0	0.007	0.006	14.868	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	119	CYS	0	-0.012	0.009	16.479	0.032	0.032	0.000	0.000	0.000	0.000
117	A	120	ASN	0	0.012	-0.003	18.323	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	121	PHE	0	-0.032	-0.022	20.686	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	122	ASN	0	0.009	0.022	23.136	0.005	0.005	0.000	0.000	0.000	0.000
120	A	123	SER	0	0.035	0.010	25.576	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	124	PHE	0	-0.027	-0.001	27.662	0.011	0.011	0.000	0.000	0.000	0.000
122	A	125	ASN	0	0.018	0.021	29.441	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.719	-0.873	29.945	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.916	-0.944	33.690	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.850	0.915	36.386	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.060	-0.022	32.759	0.007	0.007	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.012	-0.002	33.025	0.006	0.006	0.000	0.000	0.000	0.000
128	A	131	PHE	0	0.005	0.002	25.569	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.034	-0.007	29.929	0.004	0.004	0.000	0.000	0.000	0.000
130	A	133	PHE	0	-0.018	-0.025	25.718	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	134	SER	0	0.000	-0.003	28.852	0.004	0.004	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.041	-0.006	24.002	0.004	0.004	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.017	0.003	26.043	0.006	0.006	0.000	0.000	0.000	0.000
134	A	137	LYS	1	1.010	0.990	24.166	-0.163	-0.163	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.937	-0.976	25.749	0.123	0.123	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.899	0.948	27.653	-0.078	-0.078	0.000	0.000	0.000	0.000
137	A	140	TYR	0	0.023	0.038	17.468	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	141	PHE	0	-0.023	-0.012	22.853	0.002	0.002	0.000	0.000	0.000	0.000
139	A	142	CYS	0	0.006	0.013	17.101	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.911	0.966	20.193	-0.070	-0.070	0.000	0.000	0.000	0.000
141	A	144	ASN	0	0.030	0.037	18.276	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	145	TYR	0	0.005	-0.009	20.819	0.005	0.005	0.000	0.000	0.000	0.000
143	A	146	THR	0	0.061	0.031	22.347	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	147	ILE	0	0.049	0.010	22.225	0.002	0.002	0.000	0.000	0.000	0.000
145	A	148	ALA	0	0.001	-0.008	25.594	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.882	-0.944	26.571	0.041	0.041	0.000	0.000	0.000	0.000
147	A	150	TRP	0	-0.023	-0.011	21.904	0.005	0.005	0.000	0.000	0.000	0.000
148	A	151	MET	0	-0.138	-0.070	25.845	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.861	-0.929	28.879	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.123	-0.059	27.657	0.003	0.003	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.881	-0.896	30.217	0.026	0.026	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.061	-0.055	30.799	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	SER	0	0.008	-0.004	31.703	0.003	0.003	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.018	0.002	33.410	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.023	-0.015	30.557	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	159	ASN	0	-0.012	-0.013	26.555	0.006	0.006	0.000	0.000	0.000	0.000
157	A	160	ASN	0	0.032	0.030	27.482	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.042	0.013	28.224	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	162	PHE	0	-0.014	-0.011	27.162	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.006	0.001	22.238	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	164	THR	0	0.023	0.033	24.072	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	165	PHE	0	0.036	0.016	24.528	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.027	-0.021	26.898	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.014	0.020	22.731	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.009	-0.011	21.434	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	169	PRO	0	-0.005	0.017	18.844	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	170	THR	0	-0.022	-0.016	17.441	0.012	0.012	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.829	0.914	16.283	0.145	0.145	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.015	0.034	8.557	-0.076	-0.076	0.000	0.000	0.000	0.000
170	A	173	PHE	0	0.036	0.004	13.159	0.070	0.070	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.919	0.963	12.017	0.103	0.103	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.031	0.006	12.839	0.077	0.077	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.924	-0.967	14.685	-0.304	-0.304	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.006	0.001	16.164	0.050	0.050	0.000	0.000	0.000	0.000
175	A	178	PHE	0	0.014	-0.008	16.600	0.047	0.047	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.945	-0.952	20.434	-0.216	-0.216	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.003	-0.003	22.851	0.023	0.023	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.058	-0.014	22.808	0.022	0.022	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.864	0.931	22.631	0.269	0.269	0.000	0.000	0.000	0.000
180	A	183	PHE	0	0.017	0.010	22.232	0.018	0.018	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.002	0.011	27.419	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	185	LEU	0	0.047	0.006	30.422	0.000	0.000	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.019	-0.002	32.906	0.008	0.008	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.891	0.970	33.158	0.107	0.107	0.000	0.000	0.000	0.000
185	A	188	LEU	0	0.082	0.047	32.254	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.781	0.869	31.622	0.072	0.072	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.748	-0.870	27.705	-0.134	-0.134	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.773	-0.890	25.337	-0.163	-0.163	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.764	-0.885	26.965	-0.077	-0.077	0.000	0.000	0.000	0.000
190	A	193	ALA	0	0.005	0.016	29.664	0.005	0.005	0.000	0.000	0.000	0.000
191	A	194	THR	0	-0.035	-0.031	24.217	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	195	ILE	0	0.020	0.027	21.368	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	196	TYR	0	0.047	0.003	23.430	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.881	0.928	25.643	0.154	0.154	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.004	0.006	19.515	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.022	-0.045	20.428	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.032	-0.015	22.648	0.008	0.008	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.823	0.925	21.598	0.222	0.222	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.043	-0.004	19.388	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	203	SER	0	-0.025	-0.017	19.882	0.017	0.017	0.000	0.000	0.000	0.000
201	A	204	GLN	0	-0.075	-0.049	17.473	0.018	0.018	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.024	0.003	18.064	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	206	THR	0	0.011	0.021	15.525	0.016	0.016	0.000	0.000	0.000	0.000
204	A	207	PHE	0	-0.034	-0.005	17.196	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	208	ILE	0	0.014	-0.006	14.486	0.030	0.030	0.000	0.000	0.000	0.000
206	A	209	ASN	0	-0.028	-0.015	18.711	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.784	-0.895	16.311	0.234	0.234	0.000	0.000	0.000	0.000
208	A	211	GLY	0	-0.028	-0.012	20.292	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.013	-0.034	17.020	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	213	TYR	0	-0.047	-0.056	18.171	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	214	TYR	0	-0.065	-0.056	20.008	0.013	0.013	0.000	0.000	0.000	0.000
212	A	215	TYR	0	-0.010	0.005	23.418	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.043	-0.036	25.856	0.013	0.013	0.000	0.000	0.000	0.000
214	A	217	GLN	0	0.009	-0.006	28.448	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	218	ARG	1	0.888	0.956	29.901	0.077	0.077	0.000	0.000	0.000	0.000
216	A	229	ASP	-1	-0.803	-0.911	37.153	-0.063	-0.063	0.000	0.000	0.000	0.000
217	A	230	ASP	-1	-0.828	-0.892	36.762	-0.079	-0.079	0.000	0.000	0.000	0.000
218	A	231	ILE	0	-0.009	-0.023	38.468	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	232	SER	0	0.039	0.010	40.746	0.002	0.002	0.000	0.000	0.000	0.000
220	A	233	SER	0	-0.001	-0.008	35.696	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	234	MET	0	-0.057	0.004	36.387	0.000	0.000	0.000	0.000	0.000	0.000
222	A	235	ILE	0	-0.031	-0.012	37.452	0.002	0.002	0.000	0.000	0.000	0.000
223	A	236	SER	0	0.038	0.010	38.530	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	237	ASN	0	-0.012	-0.020	33.079	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	238	ALA	0	-0.033	-0.014	34.847	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	239	GLU	-1	-0.797	-0.860	36.516	-0.050	-0.050	0.000	0.000	0.000	0.000
227	A	240	GLU	-1	-0.945	-0.965	33.823	-0.099	-0.099	0.000	0.000	0.000	0.000
228	A	241	ARG	1	0.802	0.909	30.825	0.073	0.073	0.000	0.000	0.000	0.000
229	A	242	ILE	0	-0.025	-0.016	34.056	0.003	0.003	0.000	0.000	0.000	0.000
230	A	243	ALA	0	0.015	0.008	36.875	0.003	0.003	0.000	0.000	0.000	0.000
231	A	244	LEU	0	0.004	0.003	30.995	0.001	0.001	0.000	0.000	0.000	0.000
232	A	245	LEU	0	0.028	0.004	30.556	0.001	0.001	0.000	0.000	0.000	0.000
233	A	246	ALA	0	-0.015	0.004	34.021	0.004	0.004	0.000	0.000	0.000	0.000
234	A	247	SER	0	-0.074	-0.045	36.197	0.003	0.003	0.000	0.000	0.000	0.000
235	A	248	MET	0	-0.080	-0.034	29.011	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	249	GLY	0	-0.014	0.009	33.856	0.002	0.002	0.000	0.000	0.000	0.000
237	A	250	TYR	0	-0.023	-0.016	27.914	0.002	0.002	0.000	0.000	0.000	0.000
238	A	251	ASP	-1	-0.818	-0.909	34.109	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.008	-0.015	35.083	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	253	THR	0	-0.034	-0.015	37.597	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	254	GLU	-1	-0.820	-0.928	34.302	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	255	GLN	0	0.049	0.025	31.735	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	256	ILE	0	0.033	0.024	36.395	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	257	LYS	1	0.854	0.933	38.852	0.005	0.005	0.000	0.000	0.000	0.000
245	A	258	SER	0	-0.004	-0.002	35.093	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	259	TYR	0	-0.052	-0.072	38.062	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	260	LYS	1	0.964	0.978	40.073	0.020	0.020	0.000	0.000	0.000	0.000
248	A	261	GLY	0	-0.017	-0.008	41.240	0.001	0.001	0.000	0.000	0.000	0.000
249	A	262	ARG	1	0.817	0.891	33.085	0.059	0.059	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.012	0.014	41.064	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	264	LYS	1	0.916	0.972	44.462	0.022	0.022	0.000	0.000	0.000	0.000
252	A	265	LYS	1	0.943	0.987	39.825	0.042	0.042	0.000	0.000	0.000	0.000
253	A	266	CYS	0	-0.088	-0.049	43.322	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	267	CYS	0	-0.035	-0.007	44.879	0.002	0.002	0.000	0.000	0.000	0.000
255	A	268	GLU	-1	-0.845	-0.917	47.958	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	269	ASP	-1	-0.845	-0.961	44.205	-0.035	-0.035	0.000	0.000	0.000	0.000
257	A	270	ALA	0	-0.037	-0.011	46.766	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	271	LEU	0	-0.015	-0.007	47.808	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	272	ARG	1	0.830	0.919	48.827	0.027	0.027	0.000	0.000	0.000	0.000
260	A	273	ASN	0	-0.030	0.000	45.095	0.001	0.001	0.000	0.000	0.000	0.000
261	A	274	GLY	0	0.003	0.011	49.202	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	275	GLN	0	-0.010	-0.010	44.266	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	276	ILE	0	0.016	-0.002	49.760	0.000	0.000	0.000	0.000	0.000	0.000
264	A	277	GLU	-1	-0.902	-0.947	50.367	-0.047	-0.047	0.000	0.000	0.000	0.000
265	A	278	LEU	0	0.003	-0.007	44.194	0.000	0.000	0.000	0.000	0.000	0.000
266	A	279	TYR	0	0.012	-0.006	48.399	0.001	0.001	0.000	0.000	0.000	0.000
267	A	280	GLN	0	0.011	0.014	50.371	0.000	0.000	0.000	0.000	0.000	0.000
268	A	281	GLN	0	-0.006	-0.008	48.335	0.001	0.001	0.000	0.000	0.000	0.000
269	A	284	ASN	0	0.032	0.024	51.308	0.003	0.003	0.000	0.000	0.000	0.000
270	A	285	LYS	1	0.889	0.940	44.373	0.048	0.048	0.000	0.000	0.000	0.000
271	A	286	LEU	0	-0.044	-0.029	47.119	0.001	0.001	0.000	0.000	0.000	0.000
272	A	287	ASP	-1	-0.849	-0.923	49.546	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	288	LEU	0	-0.022	-0.008	51.183	0.001	0.001	0.000	0.000	0.000	0.000
274	A	289	ILE	0	-0.071	-0.042	45.826	0.001	0.001	0.000	0.000	0.000	0.000
275	A	290	GLU	-1	-0.989	-1.004	49.789	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	291	ASN	0	-0.059	-0.033	52.008	0.003	0.003	0.000	0.000	0.000	0.000
277	A	292	TYR	0	-0.069	-0.015	54.192	0.001	0.001	0.000	0.000	0.000	0.000
278	A	293	PRO	0	-0.013	0.011	51.819	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	294	LYS	1	0.963	0.969	52.061	0.017	0.017	0.000	0.000	0.000	0.000
280	A	295	GLU	-1	-0.979	-0.981	54.025	-0.014	-0.014	0.000	0.000	0.000	0.000

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