FMO DATABASE

FMODB ID: ZNYMN

Calculation Name: 4D0K-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: 4D0K

Chain ID: A

ChEMBL ID:
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UniProt ID: G0SAK8

Base Structure: X-ray

Registration Date: 2023-09-26

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	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5272334.930112
FMO2-HF: Nuclear repulsion	5137390.031779
FMO2-HF: Total energy	-134944.898333
FMO2-MP2: Total energy	-135329.735526

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.
-12.406	-7.255	15.331	-6.672	-13.808	-0.01

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 : -0.022 / q_NPA : -0.010

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	ALA	0	-0.034	-0.033	3.471	-2.525	-0.582	0.011	-1.052	-0.902	0.004
4	A	4	ASP	-1	-0.910	-0.960	6.082	-2.409	-2.409	0.000	0.000	0.000	0.000
5	A	5	TRP	0	-0.021	-0.007	3.029	-1.625	0.167	1.273	-0.652	-2.413	-0.007
6	A	6	ASP	-1	-0.873	-0.937	6.164	-0.785	-0.785	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.875	-0.919	9.292	-0.159	-0.159	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.063	-0.021	10.154	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.019	-0.040	12.855	0.034	0.034	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.901	0.970	15.251	0.159	0.159	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.003	0.016	17.875	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.004	-0.008	20.796	0.025	0.025	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.009	0.008	23.345	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.011	-0.036	24.224	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.022	0.026	27.377	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.023	0.002	27.424	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.034	0.029	30.412	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.035	0.018	32.878	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.018	-0.049	33.039	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.900	-0.963	32.871	0.075	0.075	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.006	0.007	32.346	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.008	0.036	29.676	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.917	0.955	29.005	-0.116	-0.116	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.035	-0.005	23.531	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.007	0.008	21.538	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.077	-0.070	23.263	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.019	-0.005	21.391	0.032	0.032	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.017	-0.001	16.712	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.007	0.005	16.068	0.063	0.063	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.036	0.034	10.972	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.739	-0.848	14.973	0.156	0.156	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.015	-0.012	15.488	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.055	-0.020	16.536	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.012	0.012	18.894	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.692	-0.789	14.589	-0.226	-0.226	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.036	-0.037	17.238	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.009	0.009	14.435	0.039	0.039	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.045	-0.034	17.371	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.035	0.018	19.489	0.039	0.039	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.022	-0.010	21.785	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.002	0.005	23.718	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.830	-0.938	27.317	0.149	0.149	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.784	0.873	30.638	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.036	0.020	31.338	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.876	0.949	29.584	-0.083	-0.083	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.064	0.034	25.050	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.067	-0.031	23.908	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.032	0.032	22.011	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.040	-0.023	19.208	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.066	0.016	19.134	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.050	0.034	16.732	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.920	0.949	13.907	0.698	0.698	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.857	-0.895	15.356	-0.339	-0.339	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.084	-0.040	15.452	0.047	0.047	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.028	0.019	18.936	0.022	0.022	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.902	0.956	22.551	0.015	0.015	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.021	-0.026	23.759	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.028	0.001	25.615	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.024	-0.034	26.704	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.015	0.003	27.260	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.943	0.961	30.549	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.026	0.018	29.446	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.005	0.012	32.264	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.002	-0.001	35.662	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.031	0.010	36.383	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.029	0.001	36.899	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.813	-0.870	36.663	0.114	0.114	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.033	0.061	34.159	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.016	-0.011	28.566	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.015	0.016	25.422	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.882	0.955	26.408	-0.207	-0.207	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.039	0.007	22.131	0.028	0.028	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.027	0.023	20.762	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.046	-0.011	21.494	0.043	0.043	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.041	0.015	18.606	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.028	0.024	22.524	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.897	-0.949	24.768	0.069	0.069	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.945	0.948	25.881	-0.085	-0.085	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	-0.008	26.473	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.015	0.008	23.414	0.019	0.019	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.006	-0.009	25.148	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.009	-0.016	25.359	0.019	0.019	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.029	-0.008	26.772	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.067	0.025	28.465	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.088	-0.089	31.228	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.954	0.981	33.459	-0.123	-0.123	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.030	-0.018	34.455	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.022	0.014	30.409	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	HIS	0	0.000	-0.001	30.546	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.012	0.026	28.201	0.016	0.016	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.049	0.042	29.022	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	92	MET	0	0.027	0.009	28.566	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.824	0.889	21.319	-0.096	-0.096	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.985	0.981	26.350	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.004	-0.004	28.920	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.022	-0.004	30.508	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.026	0.013	32.686	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.054	-0.025	30.993	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	TRP	0	0.016	-0.005	31.554	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ASN	0	0.003	-0.001	34.466	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.002	0.020	35.030	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.829	0.860	36.795	-0.097	-0.097	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.085	0.033	39.440	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.871	-0.915	41.058	0.107	0.107	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.073	-0.062	40.502	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.094	-0.016	35.364	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.866	0.919	37.790	-0.138	-0.138	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.832	-0.921	34.138	0.188	0.188	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.019	-0.003	31.551	0.015	0.015	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.757	0.862	28.358	-0.235	-0.235	0.000	0.000	0.000	0.000
111	A	111	CYS	0	0.012	0.017	25.670	0.018	0.018	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.012	0.000	25.209	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.014	0.005	24.506	0.047	0.047	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.035	0.033	22.418	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.015	0.007	26.235	0.025	0.025	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.002	-0.012	27.536	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.904	0.975	29.932	-0.179	-0.179	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.034	0.020	26.208	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.008	-0.009	23.994	0.011	0.011	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.002	-0.009	26.785	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.840	-0.929	29.785	0.172	0.172	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.012	0.003	27.368	0.021	0.021	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.034	-0.008	29.124	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.012	0.001	29.306	0.020	0.020	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.042	0.004	30.453	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.062	0.016	30.924	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	TRP	0	-0.061	-0.036	29.951	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.015	-0.003	34.463	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.807	-0.902	36.634	0.183	0.183	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.086	-0.029	38.360	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.027	-0.006	33.208	0.014	0.014	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.017	-0.005	34.660	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.009	0.005	33.791	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.002	-0.006	32.971	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.821	-0.925	33.220	0.138	0.138	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.008	-0.009	29.135	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.042	-0.019	32.348	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.886	0.947	34.337	-0.110	-0.110	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.005	0.020	35.515	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.882	-0.936	36.489	0.096	0.096	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.066	-0.046	37.325	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.031	-0.005	36.283	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.942	0.966	37.334	-0.178	-0.178	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.015	0.009	38.468	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.002	-0.003	36.330	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.033	0.021	38.027	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.000	-0.001	34.810	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.002	0.003	35.505	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	HIS	1	0.858	0.906	32.964	-0.273	-0.273	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.019	0.012	33.525	0.010	0.010	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.031	-0.049	28.690	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.013	-0.018	26.651	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.041	0.031	20.881	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.025	-0.011	23.476	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.927	0.993	16.688	-0.688	-0.688	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.895	0.963	20.380	-0.390	-0.390	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.048	0.033	19.571	0.062	0.062	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.869	0.944	21.076	-0.528	-0.528	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.003	-0.022	23.992	-0.054	-0.054	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.001	-0.008	24.043	0.039	0.039	0.000	0.000	0.000	0.000
161	A	161	CYS	0	-0.029	-0.009	22.170	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.038	0.012	23.975	0.011	0.011	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.034	0.024	23.608	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.013	-0.034	25.706	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.866	0.938	28.023	-0.220	-0.220	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.023	0.008	30.442	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.034	0.032	26.788	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.015	0.031	26.846	0.025	0.025	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.032	0.008	22.972	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.759	-0.827	26.365	0.310	0.310	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.016	-0.011	25.060	0.018	0.018	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.005	0.010	27.887	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.828	-0.898	28.788	0.286	0.286	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.003	-0.003	27.502	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.030	-0.010	30.128	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.081	-0.061	33.473	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.003	-0.017	31.478	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.973	1.005	34.256	-0.232	-0.232	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.008	-0.011	31.656	0.015	0.015	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.042	-0.013	30.573	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.941	0.963	28.083	-0.411	-0.411	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.006	-0.013	29.610	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	TRP	0	-0.046	-0.020	20.308	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.025	-0.033	26.964	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.012	0.018	22.527	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	HIS	0	0.042	0.020	20.504	0.081	0.081	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.016	0.007	25.595	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.000	-0.005	28.521	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.024	-0.014	24.363	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.008	0.003	21.659	0.023	0.023	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.115	-0.082	19.463	-0.092	-0.092	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.788	-0.889	15.750	0.882	0.882	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.054	-0.034	17.886	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.806	-0.896	12.996	1.205	1.205	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.033	-0.030	16.131	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.002	0.004	12.974	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.015	0.002	13.721	0.162	0.162	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.874	-0.944	16.553	0.650	0.650	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.060	0.031	14.353	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.042	-0.029	17.212	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.012	0.014	13.154	0.018	0.018	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.037	-0.040	16.418	-0.061	-0.061	0.000	0.000	0.000	0.000
203	A	203	CYS	0	0.004	0.024	16.035	0.082	0.082	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.066	0.013	18.805	-0.054	-0.054	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.045	0.055	22.348	0.018	0.018	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.012	0.000	25.083	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	215	TYR	0	-0.027	-0.024	26.704	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	216	MET	0	0.001	0.001	24.777	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	217	LEU	0	-0.024	-0.005	19.789	0.007	0.007	0.000	0.000	0.000	0.000
210	A	218	ASP	-1	-0.780	-0.890	21.378	0.457	0.457	0.000	0.000	0.000	0.000
211	A	219	PRO	0	-0.018	-0.010	19.189	0.056	0.056	0.000	0.000	0.000	0.000
212	A	220	TYR	0	-0.028	-0.029	16.814	0.008	0.008	0.000	0.000	0.000	0.000
213	A	221	VAL	0	0.044	0.037	13.378	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	222	ASN	0	-0.057	-0.037	16.392	0.047	0.047	0.000	0.000	0.000	0.000
215	A	223	VAL	0	0.056	0.016	15.347	0.079	0.079	0.000	0.000	0.000	0.000
216	A	224	PHE	0	-0.050	-0.029	18.226	-0.124	-0.124	0.000	0.000	0.000	0.000
217	A	225	ASP	-1	-0.755	-0.863	19.340	0.748	0.748	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.027	-0.032	20.047	-0.095	-0.095	0.000	0.000	0.000	0.000
219	A	227	LYS	1	0.912	0.962	21.293	-0.583	-0.583	0.000	0.000	0.000	0.000
220	A	228	ASN	0	-0.076	-0.060	22.228	-0.090	-0.090	0.000	0.000	0.000	0.000
221	A	229	MET	0	-0.082	-0.017	24.460	-0.026	-0.026	0.000	0.000	0.000	0.000
222	A	230	ALA	0	0.001	0.001	24.228	-0.043	-0.043	0.000	0.000	0.000	0.000
223	A	231	SER	0	-0.001	0.000	22.794	0.035	0.035	0.000	0.000	0.000	0.000
224	A	232	MET	0	-0.027	-0.007	17.935	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.942	0.970	18.873	-0.667	-0.667	0.000	0.000	0.000	0.000
226	A	234	PRO	0	0.007	0.008	18.000	0.089	0.089	0.000	0.000	0.000	0.000
227	A	235	MET	0	0.003	0.012	11.854	0.040	0.040	0.000	0.000	0.000	0.000
228	A	236	PRO	0	-0.013	-0.003	14.643	-0.035	-0.035	0.000	0.000	0.000	0.000
229	A	237	PHE	0	0.019	-0.009	10.986	0.111	0.111	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.044	0.007	14.779	-0.070	-0.070	0.000	0.000	0.000	0.000
231	A	239	PRO	0	-0.072	-0.026	14.227	-0.067	-0.067	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.033	-0.001	17.342	-0.038	-0.038	0.000	0.000	0.000	0.000
233	A	241	ALA	0	0.007	0.007	15.387	0.026	0.026	0.000	0.000	0.000	0.000
234	A	242	ALA	0	-0.031	-0.016	15.904	-0.076	-0.076	0.000	0.000	0.000	0.000
235	A	243	HIS	0	0.015	-0.003	14.246	-0.047	-0.047	0.000	0.000	0.000	0.000
236	A	244	VAL	0	-0.001	-0.015	11.146	0.156	0.156	0.000	0.000	0.000	0.000
237	A	245	ARG	1	0.749	0.873	9.611	-1.318	-1.318	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.033	-0.019	9.012	0.612	0.612	0.000	0.000	0.000	0.000
239	A	247	HIS	0	0.069	0.035	3.022	-0.620	0.202	0.144	-0.192	-0.773	0.001
240	A	248	PRO	0	0.008	0.018	6.724	-0.197	-0.197	0.000	0.000	0.000	0.000
241	A	249	ARG	1	0.869	0.930	7.239	-0.131	-0.131	0.000	0.000	0.000	0.000
242	A	250	MET	0	-0.052	-0.023	2.914	0.128	1.055	0.119	-0.204	-0.843	0.000
243	A	251	LEU	0	0.033	0.006	7.930	0.445	0.445	0.000	0.000	0.000	0.000
244	A	252	THR	0	-0.052	-0.035	9.344	-0.266	-0.266	0.000	0.000	0.000	0.000
245	A	253	THR	0	-0.006	0.008	3.811	-0.596	-0.350	0.004	-0.060	-0.189	0.000
246	A	254	ALA	0	-0.025	-0.007	7.222	-0.536	-0.536	0.000	0.000	0.000	0.000
247	A	255	ILE	0	0.000	0.004	3.703	0.386	0.985	0.157	-0.132	-0.624	0.000
248	A	256	VAL	0	0.008	0.003	7.171	-0.804	-0.804	0.000	0.000	0.000	0.000
249	A	257	THR	0	0.030	0.010	9.717	-0.033	-0.033	0.000	0.000	0.000	0.000
250	A	258	SER	0	0.035	0.029	12.151	-0.066	-0.066	0.000	0.000	0.000	0.000
251	A	259	GLN	0	0.028	-0.009	15.418	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	260	HIS	0	0.011	-0.001	17.347	-0.042	-0.042	0.000	0.000	0.000	0.000
253	A	261	GLY	0	0.073	0.052	14.064	-0.072	-0.072	0.000	0.000	0.000	0.000
254	A	262	GLN	0	-0.029	0.003	11.965	-0.044	-0.044	0.000	0.000	0.000	0.000
255	A	263	MET	0	0.000	-0.008	7.767	0.309	0.309	0.000	0.000	0.000	0.000
256	A	264	HIS	0	-0.017	-0.017	7.109	-0.262	-0.262	0.000	0.000	0.000	0.000
257	A	265	VAL	0	0.001	-0.001	2.023	-0.852	-1.389	6.486	-1.419	-4.530	0.001
258	A	266	VAL	0	0.012	-0.010	4.621	-0.083	0.027	-0.001	-0.018	-0.092	0.000
259	A	267	ASP	-1	-0.773	-0.873	7.233	2.941	2.941	0.000	0.000	0.000	0.000
260	A	268	ILE	0	-0.005	-0.024	8.422	-0.567	-0.567	0.000	0.000	0.000	0.000
261	A	269	MET	0	-0.068	-0.034	11.503	-0.381	-0.381	0.000	0.000	0.000	0.000
262	A	270	ASN	0	-0.058	-0.027	10.182	-0.374	-0.374	0.000	0.000	0.000	0.000
263	A	271	PRO	0	0.023	0.011	10.135	0.182	0.182	0.000	0.000	0.000	0.000
264	A	272	ASN	0	-0.032	-0.025	10.582	0.153	0.153	0.000	0.000	0.000	0.000
265	A	273	SER	0	-0.040	0.004	6.258	-0.558	-0.558	0.000	0.000	0.000	0.000
266	A	274	SER	0	-0.018	-0.010	5.871	0.611	0.611	0.000	0.000	0.000	0.000
267	A	275	THR	0	0.028	0.025	2.143	-5.676	-6.937	7.134	-2.784	-3.089	-0.008
268	A	276	VAL	0	-0.010	0.005	4.357	0.849	1.013	-0.001	-0.032	-0.130	0.000
269	A	277	ARG	1	0.884	0.928	5.880	1.282	1.282	0.000	0.000	0.000	0.000
270	A	278	TYR	0	0.000	-0.008	8.496	0.371	0.371	0.000	0.000	0.000	0.000
271	A	279	ALA	0	0.032	0.021	11.963	-0.140	-0.140	0.000	0.000	0.000	0.000
272	A	280	ASN	0	-0.016	-0.005	13.384	0.087	0.087	0.000	0.000	0.000	0.000
273	A	281	ILE	0	-0.048	-0.020	16.067	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	282	SER	0	-0.056	-0.046	18.689	0.000	0.000	0.000	0.000	0.000	0.000
275	A	283	SER	0	0.015	0.012	21.642	0.011	0.011	0.000	0.000	0.000	0.000
276	A	284	TYR	0	-0.007	-0.008	20.692	0.017	0.017	0.000	0.000	0.000	0.000
277	A	285	VAL	0	0.007	-0.005	15.686	-0.032	-0.032	0.000	0.000	0.000	0.000
278	A	286	LYS	1	0.828	0.914	18.731	-0.255	-0.255	0.000	0.000	0.000	0.000
279	A	287	LEU	0	-0.025	-0.020	17.456	0.024	0.024	0.000	0.000	0.000	0.000
280	A	288	PHE	0	0.024	0.002	8.645	-0.084	-0.084	0.000	0.000	0.000	0.000
281	A	289	GLU	-1	-0.863	-0.912	12.247	0.740	0.740	0.000	0.000	0.000	0.000
282	A	290	ILE	0	0.006	0.006	5.122	0.039	0.039	0.000	0.000	0.000	0.000
283	A	291	ALA	0	-0.023	-0.005	8.309	-0.053	-0.053	0.000	0.000	0.000	0.000
284	A	292	PRO	0	0.025	-0.002	8.622	0.123	0.123	0.000	0.000	0.000	0.000
285	A	293	SER	0	0.001	-0.014	8.726	0.094	0.094	0.000	0.000	0.000	0.000
286	A	294	GLY	0	-0.033	-0.029	5.660	0.000	0.000	0.000	0.000	0.000	0.000
287	A	295	GLU	-1	-0.964	-0.984	3.651	-4.295	-3.949	0.005	-0.127	-0.223	-0.001
288	A	296	ALA	0	0.015	-0.004	5.597	-0.053	-0.053	0.000	0.000	0.000	0.000
289	A	297	LEU	0	-0.037	0.003	5.639	0.459	0.459	0.000	0.000	0.000	0.000
290	A	298	VAL	0	-0.025	-0.004	8.329	-0.248	-0.248	0.000	0.000	0.000	0.000
291	A	299	ILE	0	0.022	0.010	11.905	0.169	0.169	0.000	0.000	0.000	0.000
292	A	300	GLY	0	0.006	0.005	13.944	-0.122	-0.122	0.000	0.000	0.000	0.000
293	A	301	ASP	-1	-0.723	-0.862	17.691	0.152	0.152	0.000	0.000	0.000	0.000
294	A	302	ALA	0	-0.073	-0.061	20.374	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	303	ASP	-1	-0.852	-0.897	23.407	0.055	0.055	0.000	0.000	0.000	0.000
296	A	304	CYS	0	-0.115	-0.029	23.553	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	305	ASN	0	-0.054	-0.021	19.871	-0.049	-0.049	0.000	0.000	0.000	0.000
298	A	306	ILE	0	-0.007	-0.014	16.474	0.053	0.053	0.000	0.000	0.000	0.000
299	A	307	HIS	1	0.754	0.859	14.018	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	308	LEU	0	0.010	0.006	11.070	0.121	0.121	0.000	0.000	0.000	0.000
301	A	309	TRP	0	0.008	-0.001	7.236	-0.044	-0.044	0.000	0.000	0.000	0.000
302	A	310	GLY	0	0.066	0.020	5.748	0.164	0.164	0.000	0.000	0.000	0.000
303	A	311	SER	0	0.024	0.030	6.129	0.240	0.240	0.000	0.000	0.000	0.000
304	A	312	PRO	0	0.035	0.013	7.456	0.304	0.304	0.000	0.000	0.000	0.000
305	A	313	THR	0	0.008	-0.003	10.729	0.144	0.144	0.000	0.000	0.000	0.000
306	A	314	LYS	1	0.924	0.975	5.991	2.544	2.544	0.000	0.000	0.000	0.000
307	A	315	ILE	0	-0.035	0.004	8.702	0.106	0.106	0.000	0.000	0.000	0.000
308	A	316	HIS	0	-0.034	-0.024	9.282	0.071	0.071	0.000	0.000	0.000	0.000
309	A	317	PHE	0	-0.004	0.004	9.611	-0.032	-0.032	0.000	0.000	0.000	0.000
310	A	318	THR	0	-0.040	-0.058	11.546	0.108	0.108	0.000	0.000	0.000	0.000
311	A	319	ASP	-1	-0.869	-0.945	12.764	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	320	MET	0	-0.062	-0.030	14.069	-0.062	-0.062	0.000	0.000	0.000	0.000
313	A	321	ALA	0	0.046	0.038	14.569	0.027	0.027	0.000	0.000	0.000	0.000
314	A	322	ILE	0	-0.046	-0.034	16.501	-0.021	-0.021	0.000	0.000	0.000	0.000
315	A	323	PRO	0	-0.017	-0.005	20.095	0.007	0.007	0.000	0.000	0.000	0.000
316	A	324	ILE	0	-0.027	-0.017	20.354	0.023	0.023	0.000	0.000	0.000	0.000
317	A	325	GLU	-1	-0.951	-0.977	24.292	-0.051	-0.051	0.000	0.000	0.000	0.000
318	A	326	LEU	0	0.021	0.018	25.586	0.009	0.009	0.000	0.000	0.000	0.000
319	A	327	PRO	0	-0.046	-0.023	29.318	0.003	0.003	0.000	0.000	0.000	0.000
320	A	328	GLU	-1	-0.886	-0.942	31.926	-0.084	-0.084	0.000	0.000	0.000	0.000
321	A	329	PRO	0	-0.075	-0.025	31.831	0.001	0.001	0.000	0.000	0.000	0.000
322	A	330	GLU	-1	-0.882	-0.947	33.877	-0.087	-0.087	0.000	0.000	0.000	0.000
323	A	331	GLU	-1	-0.949	-0.976	33.938	-0.145	-0.145	0.000	0.000	0.000	0.000
324	A	332	PRO	0	-0.069	-0.022	37.018	0.006	0.006	0.000	0.000	0.000	0.000
325	A	333	ALA	0	-0.034	-0.032	40.020	0.000	0.000	0.000	0.000	0.000	0.000
326	A	334	PRO	0	-0.009	0.006	42.167	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	335	VAL	0	-0.029	-0.010	44.826	0.002	0.002	0.000	0.000	0.000	0.000
328	A	336	LEU	0	-0.069	-0.047	47.933	0.004	0.004	0.000	0.000	0.000	0.000
329	A	337	ASP	-1	-0.865	-0.929	46.267	-0.072	-0.072	0.000	0.000	0.000	0.000
330	A	338	TRP	0	-0.082	-0.053	49.156	0.001	0.001	0.000	0.000	0.000	0.000
331	A	339	SER	0	-0.050	0.018	51.440	0.003	0.003	0.000	0.000	0.000	0.000
332	A	340	ILE	0	0.267	0.105	51.810	0.001	0.001	0.000	0.000	0.000	0.000
333	A	341	GLU	-1	-1.122	-1.052	48.907	-0.038	-0.038	0.000	0.000	0.000	0.000
334	A	342	THR	0	-0.053	-0.031	53.193	0.001	0.001	0.000	0.000	0.000	0.000
335	A	343	PRO	0	-0.003	0.001	54.887	0.001	0.001	0.000	0.000	0.000	0.000
336	A	344	LEU	0	0.016	0.009	54.871	0.001	0.001	0.000	0.000	0.000	0.000
337	A	345	SER	0	-0.025	-0.011	56.993	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)