FMO DATABASE

FMODB ID: 17JRZ

Calculation Name: 1WY5-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: 1WY5

Chain ID: A

ChEMBL ID:
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UniProt ID: O67728

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	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4771257.355762
FMO2-HF: Nuclear repulsion	4644191.333396
FMO2-HF: Total energy	-127066.022366
FMO2-MP2: Total energy	-127441.542748

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.
-8.615	-5.846	10.165	-2.175	-10.758	-0.005

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 : -0.033 / 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	PRO	0	0.057	0.006	3.811	-0.252	2.605	0.070	-1.372	-1.554	0.000
4	A	4	GLU	-1	-0.777	-0.857	6.076	2.016	2.016	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.016	-0.014	2.610	-4.050	-3.716	4.026	-1.799	-2.561	-0.002
6	A	6	ARG	1	0.830	0.877	2.919	-1.254	0.451	4.322	-2.229	-3.798	-0.001
7	A	7	VAL	0	0.005	0.015	3.566	0.901	-2.447	0.107	3.680	-0.439	-0.001
8	A	8	ILE	0	0.035	0.015	6.738	-0.423	-0.423	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.971	0.991	2.747	-1.602	-0.419	1.641	-0.454	-2.370	-0.001
10	A	10	LYS	1	0.823	0.889	5.310	-1.380	-1.342	-0.001	-0.001	-0.036	0.000
11	A	11	VAL	0	0.007	0.012	7.906	-0.262	-0.262	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.015	-0.013	7.921	-0.159	-0.159	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.009	0.005	8.587	-0.130	-0.130	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.009	0.013	10.415	-0.100	-0.100	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.006	-0.001	13.147	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.074	-0.041	13.064	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.802	-0.903	14.308	0.151	0.151	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.818	-0.894	16.295	0.147	0.147	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.859	0.966	17.505	-0.213	-0.213	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.006	0.011	16.678	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.012	-0.006	17.644	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.036	-0.030	20.641	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.025	0.010	23.366	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.779	-0.863	24.430	0.212	0.212	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.870	0.925	25.262	-0.185	-0.185	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.814	0.899	26.745	-0.160	-0.160	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.008	-0.011	22.337	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.040	0.042	25.588	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.017	-0.022	21.184	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.000	0.001	24.554	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.062	-0.040	21.950	0.014	0.014	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.038	-0.053	24.946	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.086	0.029	24.573	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.024	0.031	22.901	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.006	-0.016	16.806	0.029	0.029	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.846	-0.924	17.283	0.349	0.349	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.011	0.012	17.927	0.045	0.045	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.007	0.019	18.078	0.029	0.029	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.005	0.000	12.834	0.047	0.047	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.025	-0.015	15.102	0.084	0.084	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.022	-0.011	16.886	0.018	0.018	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.783	-0.858	14.417	0.768	0.768	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.014	-0.007	11.793	0.066	0.066	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.016	-0.025	14.395	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.010	-0.010	17.193	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.848	0.931	10.362	-1.325	-1.325	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.052	-0.030	11.263	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.944	0.992	15.530	-0.349	-0.349	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.009	-0.011	19.202	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.003	0.012	13.682	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.015	-0.005	14.100	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.042	-0.014	18.967	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.025	-0.006	20.345	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.865	0.910	23.528	-0.234	-0.234	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.878	-0.941	26.311	0.218	0.218	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.007	0.017	21.599	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.035	0.035	24.863	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.009	-0.008	23.864	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.046	0.019	27.464	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.009	-0.002	28.724	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.009	-0.007	30.481	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.048	-0.047	32.520	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	HIS	1	0.790	0.850	30.791	-0.124	-0.124	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.052	0.039	36.189	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.083	-0.020	34.508	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.926	0.955	32.729	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.813	-0.901	37.297	0.069	0.069	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.073	-0.045	32.595	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.016	0.033	33.340	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.767	-0.893	34.124	0.106	0.106	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.831	0.911	29.459	-0.113	-0.113	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.793	-0.914	29.999	0.141	0.141	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.781	-0.875	30.321	0.131	0.131	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.853	-0.919	32.207	0.137	0.137	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.000	0.010	23.421	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.070	-0.044	27.568	0.022	0.022	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.830	0.900	28.632	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.976	-0.993	29.683	0.165	0.165	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.005	0.001	20.466	0.024	0.024	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.003	-0.008	25.851	0.021	0.021	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.926	0.971	27.858	-0.154	-0.154	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.943	-0.956	24.497	0.260	0.260	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.779	0.874	18.032	-0.442	-0.442	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.060	-0.017	25.108	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.048	-0.005	23.446	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.945	0.992	28.103	-0.167	-0.167	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.008	-0.020	28.954	0.012	0.012	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.043	-0.022	31.238	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.018	0.000	32.643	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.037	0.024	34.839	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.755	0.877	36.426	-0.098	-0.098	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.857	-0.929	38.634	0.083	0.083	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.820	-0.901	39.350	0.068	0.068	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.005	0.001	36.120	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.879	0.926	38.812	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.026	-0.016	41.329	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.071	0.034	41.122	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.003	-0.016	40.411	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.902	0.955	42.355	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.966	-0.972	45.746	0.046	0.046	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.037	-0.023	44.171	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.865	0.943	45.139	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	103	MET	0	0.002	0.030	40.639	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.081	-0.084	37.252	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.048	0.002	36.396	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.786	-0.860	31.242	0.084	0.084	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.846	-0.896	33.843	0.065	0.065	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.068	0.039	35.898	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.037	0.017	34.370	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.830	0.916	27.001	-0.129	-0.129	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.012	-0.013	33.096	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.059	0.025	36.256	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.928	0.989	25.959	-0.167	-0.167	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.048	-0.052	26.315	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.855	0.966	33.000	-0.089	-0.089	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.034	0.019	32.319	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.065	-0.043	28.819	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.893	0.932	31.921	-0.116	-0.116	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.785	-0.879	34.221	0.098	0.098	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.006	0.003	33.035	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.056	-0.026	30.018	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.948	-0.975	33.437	0.107	0.107	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.031	-0.018	36.815	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.861	-0.938	34.454	0.128	0.128	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.025	0.012	34.751	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.051	-0.035	28.632	0.012	0.012	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.746	-0.865	27.911	0.172	0.172	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.129	-0.065	25.077	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.044	0.018	25.963	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.009	0.007	20.786	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.002	-0.018	21.704	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.004	0.004	18.850	0.029	0.029	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.047	-0.039	18.714	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.013	-0.012	15.545	0.026	0.026	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.037	0.025	13.797	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.009	-0.029	16.330	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.762	-0.864	18.810	0.164	0.164	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.057	-0.001	19.283	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.006	0.006	19.995	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.780	-0.887	21.984	0.085	0.085	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.044	-0.047	24.602	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.050	-0.029	24.294	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.039	0.006	24.768	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.024	-0.006	27.882	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.028	-0.005	29.077	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.040	-0.016	29.768	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.055	-0.042	31.676	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.931	0.970	33.786	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.031	0.045	35.126	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.014	-0.010	31.512	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.015	-0.005	33.378	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.053	0.007	28.954	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.821	-0.902	28.828	0.055	0.055	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.037	0.014	28.744	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.031	-0.013	27.115	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.017	0.018	23.774	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.006	0.017	23.711	0.015	0.015	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.026	-0.017	20.419	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.048	0.013	22.363	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.003	0.004	18.135	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.882	0.933	20.164	-0.179	-0.179	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.866	-0.934	22.885	0.124	0.124	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.874	-0.940	26.496	0.116	0.116	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.078	0.041	28.265	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.004	0.012	24.307	0.015	0.015	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.758	0.880	20.762	-0.214	-0.214	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.818	0.909	19.498	-0.180	-0.180	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.046	0.009	15.498	0.007	0.007	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.042	0.012	13.469	0.078	0.078	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.000	0.019	14.528	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.038	-0.054	11.072	-0.060	-0.060	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.045	-0.015	9.725	0.034	0.034	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.859	0.924	9.949	-0.096	-0.096	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.915	0.927	12.733	-0.089	-0.089	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.071	0.025	11.171	0.045	0.045	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.819	-0.887	7.890	1.001	1.001	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.013	-0.007	9.890	0.163	0.163	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.859	-0.925	12.573	0.132	0.132	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.841	-0.897	7.801	-0.454	-0.454	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.075	-0.050	8.685	0.078	0.078	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.021	0.001	10.682	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.876	0.940	13.330	-0.115	-0.115	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.008	0.002	8.002	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.820	0.899	11.381	-1.031	-1.031	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.014	0.023	13.562	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.085	-0.047	15.202	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.973	0.979	18.420	-0.295	-0.295	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.024	-0.016	17.869	0.033	0.033	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.027	0.026	22.845	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.868	-0.912	24.781	0.124	0.124	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.716	-0.824	25.431	0.165	0.165	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.704	-0.886	28.141	0.098	0.098	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.042	-0.041	26.945	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.079	-0.045	24.891	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.147	-0.088	28.669	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.784	-0.877	31.588	0.100	0.100	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.086	-0.036	28.178	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.017	-0.017	31.245	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.048	0.001	32.389	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.016	-0.024	33.229	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.943	0.981	26.592	-0.095	-0.095	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.044	0.018	28.315	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.901	0.961	29.181	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.042	0.010	26.307	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.875	0.940	22.935	-0.105	-0.105	0.000	0.000	0.000	0.000
206	A	206	HIS	0	0.005	-0.008	24.515	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.933	0.964	26.805	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.005	0.010	27.561	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.021	0.011	21.366	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.009	-0.006	22.830	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.808	-0.879	23.904	-0.091	-0.091	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.024	-0.012	23.952	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.830	0.885	15.654	0.071	0.071	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.827	0.905	20.872	0.071	0.071	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.044	0.000	23.471	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.040	-0.036	18.491	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.828	-0.913	15.182	-0.419	-0.419	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.076	-0.037	12.707	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.026	0.022	15.435	0.027	0.027	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.782	-0.866	14.592	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.807	-0.900	11.110	-0.026	-0.026	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.044	-0.029	14.034	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.024	0.007	17.307	0.009	0.009	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.011	0.005	12.753	0.013	0.013	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.948	0.973	13.669	0.221	0.221	0.000	0.000	0.000	0.000
226	A	226	MET	0	0.018	0.029	17.578	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.003	0.008	19.322	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.868	0.935	13.973	-0.129	-0.129	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.006	0.020	19.899	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.021	0.000	22.573	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.769	0.836	19.478	-0.131	-0.131	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.057	0.047	23.372	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.881	-0.950	25.197	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.778	0.870	26.628	-0.068	-0.068	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.922	-0.951	25.797	0.048	0.048	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.054	0.032	29.190	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.021	-0.024	31.244	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.830	-0.912	31.261	0.048	0.048	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.843	-0.913	31.726	0.028	0.028	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.869	-0.924	34.650	0.009	0.009	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.046	-0.028	37.033	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.005	0.006	37.504	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.798	0.876	35.194	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.047	0.021	41.012	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.057	0.015	42.229	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.884	0.944	41.400	-0.029	-0.029	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.767	-0.859	45.186	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.013	-0.008	47.140	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.893	0.974	47.089	-0.030	-0.030	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.832	0.895	49.531	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.028	0.033	52.257	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.029	-0.031	51.524	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	CYS	0	-0.029	-0.029	52.856	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.007	0.007	47.503	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.788	-0.883	51.642	0.009	0.009	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.030	0.006	51.983	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.899	0.939	53.150	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.900	0.968	49.987	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.024	-0.028	45.848	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.818	0.903	48.187	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.905	-0.938	49.991	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.807	0.917	44.681	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	263	PRO	0	0.078	0.027	41.380	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.044	0.017	42.509	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.011	0.002	37.768	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.066	0.016	37.812	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	GLN	0	0.009	0.012	40.858	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.854	0.896	40.893	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.730	0.873	32.467	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.026	0.014	40.090	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.009	0.006	42.944	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.937	0.967	38.433	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.902	0.948	38.270	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.075	-0.030	42.049	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.007	-0.001	45.140	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.004	0.024	42.504	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.797	-0.899	42.607	0.030	0.030	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.884	0.926	34.583	-0.048	-0.048	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.820	-0.892	40.430	0.027	0.027	0.000	0.000	0.000	0.000
280	A	280	TYR	0	0.012	-0.003	40.956	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.888	-0.944	42.824	0.012	0.012	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.855	0.907	45.808	-0.029	-0.029	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.015	-0.011	42.340	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.670	-0.785	45.115	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.028	0.028	47.529	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.005	0.006	48.676	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.841	0.883	45.768	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.006	0.005	49.449	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.033	-0.004	52.633	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.066	-0.046	48.860	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.860	-0.920	53.506	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.910	0.949	55.865	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.006	-0.001	58.116	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.064	0.030	59.789	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.927	-0.978	58.189	0.014	0.014	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.008	-0.009	52.439	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ASN	0	0.048	0.013	55.329	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.017	-0.012	48.826	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.033	0.031	51.799	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.787	0.890	47.092	-0.030	-0.030	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.076	0.035	54.130	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.817	0.938	48.957	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.035	0.023	55.232	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.037	0.005	56.130	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.968	0.975	58.601	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.994	0.981	60.858	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.831	0.905	56.404	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.794	-0.863	55.873	0.013	0.013	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.884	0.910	51.659	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	310	TRP	0	0.010	0.017	53.938	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.033	0.031	49.652	0.000	0.000	0.000	0.000	0.000	0.000

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