FMO DATABASE

FMODB ID: 5294Z

Calculation Name: 1JCF-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: 1JCF

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9WZ57

Base Structure: X-ray

Registration Date: 2023-06-21

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	335
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4805612.217038
FMO2-HF: Nuclear repulsion	4680967.15778
FMO2-HF: Total energy	-124645.059259
FMO2-MP2: Total energy	-125010.624761

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-16.199	-9.315	9.268	-6.26	-9.892	-0.027

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.008

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	3	ARG	1	0.962	0.995	2.933	2.007	4.341	0.068	-0.950	-1.453	0.001
4	A	4	LYS	1	0.904	0.944	2.438	-10.972	-7.679	1.844	-1.980	-3.157	-0.017
5	A	5	ASP	-1	-0.728	-0.817	2.605	-7.769	-5.338	0.892	-1.293	-2.030	-0.017
6	A	6	ILE	0	-0.008	-0.030	5.116	0.770	0.867	-0.001	-0.004	-0.092	0.000
7	A	7	GLY	0	0.044	0.035	8.814	-0.226	-0.226	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.050	-0.042	11.546	0.066	0.066	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.848	-0.914	15.066	0.231	0.231	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.003	-0.016	18.468	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.126	0.065	20.672	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.073	-0.020	23.944	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.007	0.011	27.004	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.052	-0.023	23.463	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.029	0.009	18.240	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.014	-0.005	17.542	0.029	0.029	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.014	-0.010	11.630	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.027	0.015	8.741	0.096	0.096	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.025	-0.007	4.702	-0.064	0.020	-0.001	-0.005	-0.078	0.000
20	A	20	ARG	1	0.845	0.877	2.409	-3.990	-5.551	6.466	-1.994	-2.911	0.006
21	A	21	GLY	0	-0.028	-0.013	4.982	1.130	1.130	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.886	0.947	6.010	-1.610	-1.610	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.056	0.038	8.844	-0.298	-0.298	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.016	-0.007	11.272	0.112	0.112	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.055	-0.031	10.259	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.020	-0.010	13.379	-0.072	-0.072	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.033	0.017	16.090	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.826	-0.887	19.526	0.275	0.275	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.013	0.016	22.168	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.003	-0.028	23.974	0.012	0.012	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.032	-0.030	24.961	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.017	0.017	24.064	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.038	-0.009	27.807	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.000	0.002	29.937	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.782	-0.877	32.310	0.038	0.038	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.106	-0.088	35.498	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.044	-0.014	37.723	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.003	-0.015	35.825	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.000	0.009	33.686	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.987	-0.982	31.271	0.045	0.045	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.021	-0.028	25.674	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.000	0.009	28.912	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.822	0.900	27.172	-0.110	-0.110	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.021	0.013	22.372	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.052	0.042	23.821	0.016	0.016	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.017	-0.005	24.578	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.857	-0.946	26.905	0.123	0.123	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.037	0.027	28.000	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.893	0.919	28.909	-0.156	-0.156	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.046	-0.037	30.600	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.004	0.007	31.789	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.046	0.026	31.780	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.008	0.000	35.643	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.875	0.932	38.294	-0.085	-0.085	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.019	0.033	36.405	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.011	0.007	39.321	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.041	0.011	40.722	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.018	0.014	40.192	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.007	0.015	34.794	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.963	0.992	35.145	-0.050	-0.050	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.005	-0.004	32.528	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.020	-0.028	30.473	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.805	0.898	28.981	-0.102	-0.102	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.021	-0.009	26.033	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.003	0.038	23.320	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.891	0.918	27.699	-0.086	-0.086	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.759	-0.863	29.906	0.068	0.068	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.016	0.003	26.335	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.020	-0.001	25.208	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.029	-0.035	22.971	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.009	0.006	27.099	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.872	-0.947	29.357	0.039	0.039	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.011	-0.043	24.009	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.016	0.012	26.252	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.025	-0.017	26.656	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.013	0.001	24.297	0.013	0.013	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.019	0.006	20.908	0.018	0.018	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.027	-0.010	21.319	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	MET	0	0.000	0.014	21.611	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.001	0.005	16.806	0.032	0.032	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.879	0.924	17.190	0.026	0.026	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.037	-0.010	16.752	0.033	0.033	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.048	0.002	16.642	0.040	0.040	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.044	0.026	11.718	0.088	0.088	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.018	-0.019	12.064	0.071	0.071	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.832	0.900	13.067	-0.269	-0.269	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.006	-0.001	10.676	0.071	0.071	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.792	0.903	8.350	0.177	0.177	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.017	0.009	9.336	0.091	0.091	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.021	0.017	11.846	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.056	-0.040	11.352	0.031	0.031	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.001	-0.005	8.236	0.023	0.023	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.028	0.012	10.069	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.014	-0.008	7.120	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.894	0.957	8.329	0.274	0.274	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	0.017	6.665	-0.297	-0.297	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.786	0.879	3.595	1.412	1.618	0.000	-0.034	-0.171	0.000
98	A	98	VAL	0	-0.011	-0.023	7.870	0.206	0.206	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.002	0.014	9.825	-0.096	-0.096	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.022	-0.011	12.386	0.088	0.088	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.019	0.018	15.949	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.041	-0.018	18.526	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.082	0.061	21.886	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.014	-0.032	25.062	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.035	-0.008	26.226	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.101	-0.018	23.824	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.004	-0.038	27.601	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.857	-0.960	26.396	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.037	-0.014	26.777	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.761	-0.851	27.010	0.044	0.044	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.879	0.932	21.652	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.847	0.907	21.095	0.058	0.058	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.039	0.026	23.330	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.047	0.013	19.312	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.042	-0.016	17.483	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.831	-0.911	18.776	-0.075	-0.075	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.031	0.028	20.450	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.039	0.006	16.648	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.063	-0.035	15.222	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.837	-0.905	17.142	-0.048	-0.048	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.043	-0.004	16.949	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.026	-0.026	14.969	0.027	0.027	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.014	0.010	11.586	-0.053	-0.053	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.092	-0.063	8.845	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.876	0.945	10.361	0.359	0.359	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.027	0.026	11.235	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.009	-0.014	9.603	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.010	0.014	14.294	0.038	0.038	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.020	-0.016	14.961	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.812	-0.891	17.550	0.093	0.093	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.872	-0.957	20.016	0.184	0.184	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.095	0.049	20.987	0.024	0.024	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.010	0.017	18.222	0.018	0.018	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.034	-0.021	16.642	0.027	0.027	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.035	0.015	17.690	0.050	0.050	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.036	0.021	20.353	0.019	0.019	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.054	-0.030	14.132	0.017	0.017	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.034	-0.033	16.005	0.048	0.048	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.048	-0.021	17.009	0.020	0.020	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.093	-0.053	16.429	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.062	0.057	19.234	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.061	-0.035	20.257	0.038	0.038	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.028	-0.006	18.486	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.896	-0.938	16.674	0.172	0.172	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.855	-0.915	20.941	0.130	0.130	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.054	-0.020	24.311	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.039	-0.043	26.981	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.006	-0.003	27.559	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.018	-0.018	25.748	0.017	0.017	0.000	0.000	0.000	0.000
150	A	150	MET	0	0.016	0.017	27.304	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.017	-0.001	24.363	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.000	-0.002	27.668	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.859	-0.963	23.759	0.212	0.212	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.001	0.028	27.360	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.058	0.037	27.057	0.015	0.015	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.029	-0.040	27.719	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.013	-0.002	28.504	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.012	-0.029	28.123	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.003	-0.014	29.259	0.014	0.014	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.786	-0.859	25.926	0.092	0.092	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.026	0.018	28.929	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.004	-0.008	26.470	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.031	0.030	28.307	0.010	0.010	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.049	-0.036	22.620	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.051	0.012	25.373	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.017	0.002	23.530	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.042	-0.048	20.117	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.067	-0.045	20.388	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.022	0.012	23.036	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.046	-0.012	25.665	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.019	-0.023	29.176	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	TRP	0	0.007	-0.017	28.941	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.824	-0.886	31.073	0.051	0.051	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.080	-0.059	29.306	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.018	0.014	31.480	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.812	0.876	30.964	-0.054	-0.054	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.031	0.021	33.739	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.014	-0.005	31.596	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.006	-0.004	32.085	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.763	-0.890	31.930	0.112	0.112	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.742	-0.866	34.663	0.085	0.085	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.074	-0.005	34.613	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.816	-0.892	35.068	0.108	0.108	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.931	-0.970	38.528	0.062	0.062	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.024	0.018	40.791	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.011	-0.002	40.097	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.070	-0.040	41.567	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.010	-0.004	44.304	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.014	-0.010	46.526	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.004	-0.001	46.677	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.918	0.975	47.894	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.858	-0.944	50.548	0.043	0.043	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.041	-0.004	51.791	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.079	-0.069	51.380	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.848	0.916	53.806	-0.043	-0.043	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.007	-0.003	49.668	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.039	-0.014	48.298	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.028	0.006	43.581	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.015	0.000	41.652	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.773	-0.900	34.788	0.096	0.096	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.846	0.907	33.991	-0.098	-0.098	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.049	-0.014	37.281	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.044	0.032	39.864	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.803	-0.865	32.089	0.138	0.138	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.764	0.860	36.591	-0.087	-0.087	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.019	0.013	37.719	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.818	0.899	33.543	-0.118	-0.118	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.013	-0.006	32.791	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.800	-0.860	36.324	0.099	0.099	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.017	-0.008	39.272	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.026	0.030	39.236	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.098	-0.050	39.555	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.058	0.026	39.457	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	PHE	0	0.006	0.013	42.162	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.020	0.001	44.042	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.053	0.014	45.592	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.986	0.998	48.380	-0.058	-0.058	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.930	-0.968	44.873	0.084	0.084	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.003	-0.018	42.739	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.865	-0.909	45.753	0.066	0.066	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.900	-0.966	48.942	0.058	0.058	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.057	0.009	42.347	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.901	-0.970	46.337	0.061	0.061	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.053	-0.049	42.775	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.036	-0.019	45.424	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.016	0.028	44.140	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.046	-0.050	45.699	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.011	0.005	46.242	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.029	-0.001	48.449	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.718	-0.832	51.503	0.042	0.042	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.054	-0.048	51.628	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.017	0.006	55.352	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.058	-0.044	58.229	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.026	-0.002	55.904	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.023	-0.009	55.614	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.002	0.002	51.906	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.886	0.931	51.705	-0.048	-0.048	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.918	0.963	47.585	-0.064	-0.064	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.018	0.001	49.964	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.017	-0.008	49.520	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.025	0.014	45.857	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.965	0.962	48.095	-0.059	-0.059	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.026	0.005	45.688	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.018	0.011	46.497	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.784	-0.848	48.891	0.058	0.058	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.014	0.004	42.438	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.797	0.883	44.212	-0.069	-0.069	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.830	-0.874	45.276	0.056	0.056	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.037	-0.019	45.150	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.021	-0.010	39.906	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.822	0.882	42.456	-0.055	-0.055	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.016	-0.010	44.022	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.023	0.019	37.879	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.018	0.002	39.371	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.014	-0.001	40.336	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.021	0.013	39.460	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.006	0.007	34.991	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.006	-0.002	37.080	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.806	-0.877	39.452	0.055	0.055	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.052	-0.012	35.208	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.016	0.002	34.173	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.799	0.872	36.243	-0.054	-0.054	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.012	-0.024	38.351	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	THR	0	-0.027	-0.028	32.473	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.013	0.001	35.617	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.901	-0.920	37.282	0.046	0.046	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.801	0.888	34.676	-0.060	-0.060	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.038	-0.024	33.589	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.013	-0.007	33.970	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.079	0.024	36.485	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.899	-0.948	35.738	0.053	0.053	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.024	-0.017	30.682	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.003	-0.002	34.057	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.015	0.007	36.612	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.807	-0.876	31.554	0.094	0.094	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.051	-0.029	32.028	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.045	-0.005	34.057	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.943	-0.964	35.349	0.079	0.079	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.814	0.916	25.790	-0.138	-0.138	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.000	-0.004	32.399	0.007	0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.065	-0.047	31.677	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	PHE	0	0.035	0.019	24.016	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.027	-0.009	28.874	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	284	THR	0	0.015	-0.007	24.176	0.019	0.019	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.120	0.076	25.424	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	286	GLY	0	-0.036	-0.034	26.301	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.027	-0.017	27.819	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.007	-0.014	29.140	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.030	-0.019	28.838	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.001	0.012	32.577	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.898	0.929	36.276	-0.110	-0.110	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.042	0.011	38.307	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.002	0.000	34.236	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.751	-0.863	34.617	0.119	0.119	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.019	-0.016	36.470	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.029	-0.016	40.121	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.054	0.023	35.023	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	GLN	0	0.035	0.049	38.598	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.795	0.887	39.820	-0.069	-0.069	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.899	-0.950	41.566	0.062	0.062	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.037	-0.032	37.917	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.032	0.000	41.138	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	ILE	0	-0.024	-0.009	36.339	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.004	-0.001	36.291	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.024	0.009	33.483	0.004	0.004	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.009	0.004	29.629	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.763	0.864	30.064	-0.135	-0.135	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.014	-0.011	23.584	0.010	0.010	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.882	-0.940	23.454	0.216	0.216	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.881	-0.922	18.520	0.476	0.476	0.000	0.000	0.000	0.000
311	A	311	PRO	0	-0.010	-0.005	22.102	0.021	0.021	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.027	-0.010	23.221	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.014	-0.018	17.802	0.033	0.033	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.055	0.050	17.638	0.053	0.053	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.111	0.057	17.583	0.041	0.041	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.007	-0.002	15.132	0.016	0.016	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.789	0.864	13.256	-0.452	-0.452	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.072	0.034	12.668	0.097	0.097	0.000	0.000	0.000	0.000
319	A	319	ALA	0	-0.046	-0.013	12.921	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	320	GLY	0	-0.008	-0.012	9.322	-0.033	-0.033	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.028	-0.021	8.283	0.084	0.084	0.000	0.000	0.000	0.000
322	A	322	VAL	0	0.032	0.027	9.673	-0.038	-0.038	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.059	-0.026	5.840	-0.172	-0.172	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.890	-0.933	6.512	1.211	1.211	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.857	0.933	7.638	-0.316	-0.316	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.024	0.004	10.969	-0.051	-0.051	0.000	0.000	0.000	0.000
327	A	327	ASN	0	0.027	0.004	12.076	-0.054	-0.054	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.041	0.035	14.433	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.022	-0.007	8.980	-0.044	-0.044	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.834	0.905	13.123	0.034	0.034	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.883	0.955	15.435	-0.065	-0.065	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.018	0.022	13.582	0.009	0.009	0.000	0.000	0.000	0.000
333	A	333	GLN	0	0.053	0.041	17.154	-0.021	-0.021	0.000	0.000	0.000	0.000
334	A	334	GLY	0	0.038	-0.006	15.651	0.007	0.007	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.042	-0.009	15.166	-0.010	-0.010	0.000	0.000	0.000	0.000

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