FMO DATABASE

FMODB ID: ZY71N

Calculation Name: 1C8B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C8B

Chain ID: A

ChEMBL ID:

UniProt ID: P22321

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4521609.609192
FMO2-HF: Nuclear repulsion	4397977.373413
FMO2-HF: Total energy	-123632.235779
FMO2-MP2: Total energy	-123991.121016

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:401:MET)

Summations of interaction energy for fragment #1(A:401: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.
-15.547	-21.529	17.881	-6.205	-5.695	0.052

Interaction energy analysis for fragmet #1(A:401:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.003

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	403	LYS	1	0.822	0.904	2.171	-16.759	-22.741	17.881	-6.205	-5.695	0.052
4	A	404	GLU	-1	-0.880	-0.947	5.966	-1.124	-1.124	0.000	0.000	0.000	0.000
5	A	405	LEU	0	-0.042	-0.008	9.166	0.417	0.417	0.000	0.000	0.000	0.000
6	A	406	ASP	-1	-0.930	-0.952	11.436	0.933	0.933	0.000	0.000	0.000	0.000
7	A	407	LEU	0	-0.024	-0.020	13.390	-0.056	-0.056	0.000	0.000	0.000	0.000
8	A	408	SER	0	-0.058	-0.036	17.164	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	409	GLN	0	-0.020	-0.009	19.992	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	410	TYR	0	0.003	0.007	23.598	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	411	SER	0	0.061	0.022	25.853	0.012	0.012	0.000	0.000	0.000	0.000
12	A	412	VAL	0	-0.018	-0.017	28.098	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	413	ARG	1	0.802	0.867	31.836	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	414	THR	0	0.007	0.015	33.458	0.008	0.008	0.000	0.000	0.000	0.000
15	A	415	ASP	-1	-0.880	-0.916	35.080	0.063	0.063	0.000	0.000	0.000	0.000
16	A	416	LEU	0	0.051	0.032	38.263	0.006	0.006	0.000	0.000	0.000	0.000
17	A	417	ALA	0	0.016	0.015	41.478	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	418	VAL	0	0.050	0.022	44.867	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	419	GLU	-1	-0.718	-0.839	40.732	0.049	0.049	0.000	0.000	0.000	0.000
20	A	420	ALA	0	-0.008	-0.009	41.828	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	421	LYS	1	0.803	0.907	42.802	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	422	ASP	-1	-0.882	-0.946	43.882	0.026	0.026	0.000	0.000	0.000	0.000
23	A	423	ILE	0	-0.035	-0.023	38.189	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	424	ALA	0	-0.006	0.000	41.910	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	425	LEU	0	-0.046	-0.020	44.099	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	426	GLU	-1	-0.910	-0.910	39.605	0.012	0.012	0.000	0.000	0.000	0.000
27	A	427	ASN	0	-0.073	-0.033	39.942	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	428	GLN	0	0.018	0.011	42.908	0.000	0.000	0.000	0.000	0.000	0.000
29	A	429	PRO	0	0.020	0.024	45.343	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	430	LYS	1	0.945	0.968	48.207	0.004	0.004	0.000	0.000	0.000	0.000
31	A	440	VAL	0	-0.021	-0.030	51.932	0.000	0.000	0.000	0.000	0.000	0.000
32	A	441	ILE	0	0.035	0.032	51.965	0.001	0.001	0.000	0.000	0.000	0.000
33	A	442	VAL	0	0.019	0.006	48.131	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	443	LYS	1	0.864	0.929	51.002	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	444	GLU	-1	-0.791	-0.927	48.177	0.040	0.040	0.000	0.000	0.000	0.000
36	A	445	LYS	1	0.799	0.902	52.372	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	446	GLU	-1	-0.774	-0.881	51.286	0.032	0.032	0.000	0.000	0.000	0.000
38	A	447	GLU	-1	-0.938	-0.949	54.145	0.028	0.028	0.000	0.000	0.000	0.000
39	A	448	GLN	0	-0.033	-0.028	53.023	0.001	0.001	0.000	0.000	0.000	0.000
40	A	449	GLY	0	0.009	0.020	56.766	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	450	VAL	0	-0.034	-0.017	57.258	0.001	0.001	0.000	0.000	0.000	0.000
42	A	451	LYS	1	0.845	0.905	58.738	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	452	ILE	0	0.049	0.031	58.946	0.000	0.000	0.000	0.000	0.000	0.000
44	A	453	SER	0	-0.063	-0.049	56.296	0.000	0.000	0.000	0.000	0.000	0.000
45	A	454	MET	0	0.018	0.059	51.744	0.000	0.000	0.000	0.000	0.000	0.000
46	A	455	VAL	0	-0.032	-0.021	53.009	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	456	GLU	-1	-0.725	-0.845	53.469	0.038	0.038	0.000	0.000	0.000	0.000
48	A	457	ILE	0	-0.002	-0.020	49.943	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	458	THR	0	0.029	0.013	52.749	0.004	0.004	0.000	0.000	0.000	0.000
50	A	459	GLU	-1	-0.851	-0.914	48.294	0.046	0.046	0.000	0.000	0.000	0.000
51	A	460	GLU	-1	-0.755	-0.851	52.516	0.041	0.041	0.000	0.000	0.000	0.000
52	A	461	GLY	0	0.065	0.030	49.822	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	462	ALA	0	0.012	0.001	50.868	0.002	0.002	0.000	0.000	0.000	0.000
54	A	463	GLU	-1	-0.734	-0.880	49.712	0.054	0.054	0.000	0.000	0.000	0.000
55	A	464	ALA	0	-0.085	-0.056	49.589	0.001	0.001	0.000	0.000	0.000	0.000
56	A	465	ILE	0	-0.046	-0.008	47.936	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	466	GLY	0	0.122	0.069	45.778	0.000	0.000	0.000	0.000	0.000	0.000
58	A	467	LYS	1	0.692	0.830	43.981	-0.053	-0.053	0.000	0.000	0.000	0.000
59	A	468	LYS	1	0.819	0.907	43.235	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	469	LYS	1	0.798	0.910	42.321	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	470	GLY	0	0.102	0.033	40.832	0.001	0.001	0.000	0.000	0.000	0.000
62	A	471	ARG	1	0.764	0.878	35.473	-0.103	-0.103	0.000	0.000	0.000	0.000
63	A	472	TYR	0	0.013	0.010	42.235	0.005	0.005	0.000	0.000	0.000	0.000
64	A	473	VAL	0	-0.093	-0.037	45.071	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	474	THR	0	-0.027	-0.024	48.889	0.001	0.001	0.000	0.000	0.000	0.000
66	A	475	LEU	0	-0.037	-0.013	51.489	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	476	GLU	-1	-0.837	-0.939	46.540	0.068	0.068	0.000	0.000	0.000	0.000
68	A	477	SER	0	0.021	0.033	50.268	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	478	VAL	0	-0.018	-0.020	47.150	0.004	0.004	0.000	0.000	0.000	0.000
70	A	479	GLY	0	0.023	0.011	49.883	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	480	ILE	0	-0.083	-0.027	47.137	0.003	0.003	0.000	0.000	0.000	0.000
72	A	481	ARG	1	0.841	0.888	49.500	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	482	GLU	-1	-0.840	-0.893	48.268	0.036	0.036	0.000	0.000	0.000	0.000
74	A	483	GLN	0	0.040	-0.005	45.971	0.000	0.000	0.000	0.000	0.000	0.000
75	A	484	ASP	-1	-0.895	-0.948	44.795	0.050	0.050	0.000	0.000	0.000	0.000
76	A	485	THR	0	-0.114	-0.060	47.138	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	486	GLU	-1	-0.775	-0.869	50.261	0.041	0.041	0.000	0.000	0.000	0.000
78	A	487	LYS	1	0.757	0.846	52.333	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	488	GLN	0	-0.084	-0.024	53.000	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	489	GLU	-1	-0.759	-0.874	50.568	0.045	0.045	0.000	0.000	0.000	0.000
81	A	490	GLU	-1	-0.869	-0.941	52.727	0.042	0.042	0.000	0.000	0.000	0.000
82	A	491	ALA	0	-0.014	-0.006	55.639	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	492	MET	0	-0.045	-0.021	48.917	0.000	0.000	0.000	0.000	0.000	0.000
84	A	493	GLU	-1	-0.916	-0.961	54.020	0.055	0.055	0.000	0.000	0.000	0.000
85	A	494	GLU	-1	-0.888	-0.938	54.881	0.037	0.037	0.000	0.000	0.000	0.000
86	A	495	VAL	0	-0.045	-0.027	56.755	0.000	0.000	0.000	0.000	0.000	0.000
87	A	496	PHE	0	-0.012	-0.006	51.020	0.000	0.000	0.000	0.000	0.000	0.000
88	A	497	ALA	0	0.046	0.027	54.873	0.001	0.001	0.000	0.000	0.000	0.000
89	A	498	LYS	1	0.753	0.860	56.977	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	499	GLU	-1	-0.871	-0.921	55.485	0.041	0.041	0.000	0.000	0.000	0.000
91	A	500	LEU	0	0.005	-0.002	52.049	0.001	0.001	0.000	0.000	0.000	0.000
92	A	501	ASN	0	-0.028	-0.007	55.731	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	502	PHE	0	-0.010	-0.020	59.252	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	503	PHE	0	0.000	0.007	52.482	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	504	ILE	0	0.034	0.008	55.067	0.000	0.000	0.000	0.000	0.000	0.000
96	A	505	LYS	1	0.813	0.895	57.739	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	506	SER	0	-0.043	-0.023	58.779	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	507	LEU	0	-0.078	-0.027	53.679	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	508	ASN	0	-0.113	-0.062	58.289	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	509	ILE	0	0.003	0.019	55.705	0.000	0.000	0.000	0.000	0.000	0.000
101	A	510	PRO	0	-0.033	-0.024	60.368	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	511	ASP	-1	-0.772	-0.883	61.896	0.047	0.047	0.000	0.000	0.000	0.000
103	A	512	ASP	-1	-0.854	-0.931	62.736	0.051	0.051	0.000	0.000	0.000	0.000
104	A	513	ALA	0	-0.084	-0.031	59.667	0.001	0.001	0.000	0.000	0.000	0.000
105	A	514	SER	0	0.031	0.008	57.338	0.002	0.002	0.000	0.000	0.000	0.000
106	A	515	CYS	0	0.004	0.012	54.113	0.002	0.002	0.000	0.000	0.000	0.000
107	A	516	LEU	0	-0.044	-0.020	47.501	0.002	0.002	0.000	0.000	0.000	0.000
108	A	517	VAL	0	0.081	0.033	47.869	0.001	0.001	0.000	0.000	0.000	0.000
109	A	518	VAL	0	-0.055	-0.036	43.017	0.005	0.005	0.000	0.000	0.000	0.000
110	A	519	GLY	0	0.090	0.038	43.265	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	520	LEU	0	-0.082	-0.047	38.697	0.011	0.011	0.000	0.000	0.000	0.000
112	A	521	GLY	0	0.099	0.041	36.480	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	522	ASN	0	-0.082	-0.062	32.202	0.010	0.010	0.000	0.000	0.000	0.000
114	A	523	LEU	0	0.067	0.022	34.860	0.000	0.000	0.000	0.000	0.000	0.000
115	A	524	SER	0	-0.088	-0.030	30.898	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	525	VAL	0	-0.032	-0.012	29.267	0.009	0.009	0.000	0.000	0.000	0.000
117	A	526	THR	0	0.020	0.003	31.953	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	527	PRO	0	0.045	0.038	32.612	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	528	ASP	-1	-0.795	-0.912	33.137	0.160	0.160	0.000	0.000	0.000	0.000
120	A	529	ALA	0	-0.061	-0.017	35.193	0.000	0.000	0.000	0.000	0.000	0.000
121	A	530	LEU	0	0.039	0.025	37.562	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	531	GLY	0	0.072	0.041	40.233	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	532	PRO	0	-0.109	-0.077	38.613	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	533	LYS	1	0.853	0.921	41.081	-0.106	-0.106	0.000	0.000	0.000	0.000
125	A	534	ALA	0	0.035	0.034	43.707	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	535	VAL	0	-0.049	-0.027	45.355	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	536	ASP	-1	-0.961	-0.983	44.466	0.103	0.103	0.000	0.000	0.000	0.000
128	A	537	ASN	0	-0.079	-0.035	47.621	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	538	LEU	0	-0.001	0.010	50.475	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	539	LEU	0	-0.031	-0.013	52.302	0.001	0.001	0.000	0.000	0.000	0.000
131	A	540	ILE	0	-0.039	-0.021	51.085	0.000	0.000	0.000	0.000	0.000	0.000
132	A	541	THR	0	0.046	0.002	55.162	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	542	ARG	1	0.837	0.901	54.364	-0.076	-0.076	0.000	0.000	0.000	0.000
134	A	543	HIS	0	-0.004	-0.015	56.121	0.001	0.001	0.000	0.000	0.000	0.000
135	A	544	LEU	0	0.017	0.016	57.935	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	545	PHE	0	0.048	0.019	60.562	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	546	GLU	-1	-0.881	-0.904	57.768	0.069	0.069	0.000	0.000	0.000	0.000
138	A	547	LEU	0	-0.071	-0.047	57.529	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	548	GLN	0	-0.115	-0.061	61.770	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	549	PRO	0	-0.026	0.006	64.658	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	550	GLU	-1	-0.882	-0.932	65.825	0.044	0.044	0.000	0.000	0.000	0.000
142	A	551	SER	0	-0.093	-0.055	66.711	0.002	0.002	0.000	0.000	0.000	0.000
143	A	552	VAL	0	-0.029	-0.020	65.761	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	553	GLN	0	-0.063	-0.037	65.578	0.000	0.000	0.000	0.000	0.000	0.000
145	A	554	ASP	-1	-0.910	-0.958	66.674	0.046	0.046	0.000	0.000	0.000	0.000
146	A	555	GLY	0	0.012	0.007	67.025	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	556	PHE	0	-0.044	-0.010	62.292	0.001	0.001	0.000	0.000	0.000	0.000
148	A	557	ARG	1	0.871	0.933	58.166	-0.056	-0.056	0.000	0.000	0.000	0.000
149	A	558	PRO	0	-0.031	-0.003	59.419	0.002	0.002	0.000	0.000	0.000	0.000
150	A	559	VAL	0	0.040	0.020	54.035	0.002	0.002	0.000	0.000	0.000	0.000
151	A	560	SER	0	-0.071	-0.039	52.110	0.001	0.001	0.000	0.000	0.000	0.000
152	A	561	ALA	0	0.074	0.031	48.435	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	562	ILE	0	-0.062	-0.022	43.138	0.002	0.002	0.000	0.000	0.000	0.000
154	A	563	VAL	0	0.092	0.056	40.518	0.000	0.000	0.000	0.000	0.000	0.000
155	A	564	PRO	0	-0.038	-0.017	38.749	0.006	0.006	0.000	0.000	0.000	0.000
156	A	565	GLY	0	0.032	0.016	35.921	0.008	0.008	0.000	0.000	0.000	0.000
157	A	566	VAL	0	0.000	-0.005	35.410	0.012	0.012	0.000	0.000	0.000	0.000
158	A	567	MET	0	-0.060	-0.018	37.331	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	568	GLY	0	0.007	0.017	33.127	0.007	0.007	0.000	0.000	0.000	0.000
160	A	569	MET	0	-0.039	-0.029	25.347	0.005	0.005	0.000	0.000	0.000	0.000
161	A	570	THR	0	0.018	0.003	31.052	0.008	0.008	0.000	0.000	0.000	0.000
162	A	571	GLY	0	-0.031	-0.009	30.962	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	572	ILE	0	-0.052	-0.021	31.985	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	573	GLU	-1	-0.839	-0.908	32.279	0.226	0.226	0.000	0.000	0.000	0.000
165	A	574	THR	0	0.023	-0.004	34.631	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	575	SER	0	0.073	0.014	36.820	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	576	ASP	-1	-0.868	-0.919	37.739	0.157	0.157	0.000	0.000	0.000	0.000
168	A	577	ILE	0	-0.055	-0.026	36.817	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	578	ILE	0	-0.003	0.010	40.466	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	579	PHE	0	0.045	0.022	42.676	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	580	GLY	0	-0.008	-0.008	43.333	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	581	VAL	0	-0.044	-0.030	44.829	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	582	VAL	0	0.079	0.054	47.054	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	583	LYS	1	0.897	0.960	47.555	-0.107	-0.107	0.000	0.000	0.000	0.000
175	A	584	LYS	1	0.828	0.909	46.288	-0.113	-0.113	0.000	0.000	0.000	0.000
176	A	585	VAL	0	-0.023	-0.020	50.513	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	586	ASN	0	-0.073	-0.026	52.589	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	587	PRO	0	-0.029	0.014	51.456	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	588	ASP	-1	-0.851	-0.931	54.602	0.064	0.064	0.000	0.000	0.000	0.000
180	A	589	PHE	0	-0.064	-0.033	53.588	0.000	0.000	0.000	0.000	0.000	0.000
181	A	590	ILE	0	-0.032	-0.019	47.090	0.001	0.001	0.000	0.000	0.000	0.000
182	A	591	ILE	0	0.017	0.011	49.465	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	592	ALA	0	-0.032	-0.009	43.901	0.003	0.003	0.000	0.000	0.000	0.000
184	A	593	ILE	0	0.015	0.020	44.082	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	594	ASP	-1	-0.801	-0.914	38.274	0.139	0.139	0.000	0.000	0.000	0.000
186	A	595	ALA	0	0.021	0.026	36.882	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	596	LEU	0	0.020	-0.002	37.117	0.008	0.008	0.000	0.000	0.000	0.000
188	A	597	ALA	0	-0.003	-0.020	34.174	0.002	0.002	0.000	0.000	0.000	0.000
189	A	598	ALA	0	0.028	0.018	36.173	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	599	ARG	1	0.728	0.823	36.220	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	600	SER	0	-0.072	-0.056	37.366	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	601	ILE	0	0.038	-0.002	35.498	0.004	0.004	0.000	0.000	0.000	0.000
193	A	602	GLU	-1	-0.907	-0.962	39.221	0.032	0.032	0.000	0.000	0.000	0.000
194	A	603	ARG	1	0.885	0.957	41.603	-0.043	-0.043	0.000	0.000	0.000	0.000
195	A	604	VAL	0	-0.029	0.002	37.367	0.005	0.005	0.000	0.000	0.000	0.000
196	A	605	ASN	0	-0.026	-0.026	38.754	0.000	0.000	0.000	0.000	0.000	0.000
197	A	606	ALA	0	0.060	0.050	42.363	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	607	THR	0	-0.060	-0.068	43.948	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	608	ILE	0	0.034	0.019	45.231	0.005	0.005	0.000	0.000	0.000	0.000
200	A	609	GLN	0	0.023	-0.003	44.107	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	610	ILE	0	0.034	0.029	46.856	0.005	0.005	0.000	0.000	0.000	0.000
202	A	611	SER	0	-0.006	-0.006	46.511	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	612	ASP	-1	-0.796	-0.881	49.452	0.065	0.065	0.000	0.000	0.000	0.000
204	A	613	SER	0	-0.049	-0.042	45.776	0.000	0.000	0.000	0.000	0.000	0.000
205	A	614	GLY	0	0.041	0.017	45.857	0.004	0.004	0.000	0.000	0.000	0.000
206	A	615	ILE	0	-0.021	-0.017	39.378	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	616	HIS	0	0.030	0.008	39.804	0.003	0.003	0.000	0.000	0.000	0.000
208	A	617	PRO	0	-0.022	-0.012	36.449	0.006	0.006	0.000	0.000	0.000	0.000
209	A	618	GLY	0	-0.021	-0.013	34.069	0.005	0.005	0.000	0.000	0.000	0.000
210	A	619	SER	0	-0.005	0.002	34.087	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	620	GLY	0	0.048	0.031	33.439	0.014	0.014	0.000	0.000	0.000	0.000
212	A	621	VAL	0	-0.045	-0.021	27.195	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	622	GLY	0	0.033	0.009	29.254	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	623	ASN	0	-0.118	-0.059	29.093	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	624	LYS	1	0.800	0.907	31.780	-0.138	-0.138	0.000	0.000	0.000	0.000
216	A	625	ARG	1	0.841	0.893	31.102	-0.213	-0.213	0.000	0.000	0.000	0.000
217	A	626	LYS	1	0.845	0.900	36.433	-0.126	-0.126	0.000	0.000	0.000	0.000
218	A	627	GLU	-1	-0.835	-0.923	39.944	0.115	0.115	0.000	0.000	0.000	0.000
219	A	628	ILE	0	0.011	0.015	42.730	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	629	SER	0	0.032	0.037	45.791	0.000	0.000	0.000	0.000	0.000	0.000
221	A	630	TYR	0	-0.030	-0.030	46.371	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	631	GLU	-1	-0.847	-0.895	41.632	0.123	0.123	0.000	0.000	0.000	0.000
223	A	632	THR	0	-0.016	-0.026	45.476	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	633	LEU	0	-0.091	-0.026	39.905	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	643	PRO	0	-0.020	-0.018	48.392	0.000	0.000	0.000	0.000	0.000	0.000
226	A	644	THR	0	-0.023	0.000	50.340	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	645	VAL	0	0.043	0.011	51.020	0.002	0.002	0.000	0.000	0.000	0.000
228	A	646	VAL	0	-0.048	-0.022	46.249	0.002	0.002	0.000	0.000	0.000	0.000
229	A	647	ASP	-1	-0.809	-0.917	49.178	0.067	0.067	0.000	0.000	0.000	0.000
230	A	648	ALA	0	-0.013	-0.003	45.314	0.006	0.006	0.000	0.000	0.000	0.000
231	A	649	VAL	0	0.011	0.024	45.986	0.000	0.000	0.000	0.000	0.000	0.000
232	A	650	SER	0	-0.034	-0.033	42.230	0.005	0.005	0.000	0.000	0.000	0.000
233	A	651	ILE	0	0.042	0.014	41.921	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	652	THR	0	-0.067	-0.032	39.226	0.008	0.008	0.000	0.000	0.000	0.000
235	A	653	SER	0	0.016	0.023	37.003	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	654	ASP	-1	-0.879	-0.950	32.614	0.130	0.130	0.000	0.000	0.000	0.000
237	A	655	THR	0	-0.027	-0.013	33.175	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	656	ILE	0	0.039	0.012	28.501	0.002	0.002	0.000	0.000	0.000	0.000
239	A	657	ASP	-1	-0.840	-0.912	26.851	0.076	0.076	0.000	0.000	0.000	0.000
240	A	658	PHE	0	-0.037	-0.033	28.558	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	659	ILE	0	0.001	-0.009	27.384	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	660	LEU	0	0.060	0.034	31.030	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	661	LYS	1	0.897	0.945	28.248	0.048	0.048	0.000	0.000	0.000	0.000
244	A	662	HIS	0	0.001	0.001	32.999	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	663	PHE	0	0.034	0.033	36.459	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	664	GLY	0	0.023	0.017	35.678	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	665	ARG	1	0.781	0.855	31.374	0.059	0.059	0.000	0.000	0.000	0.000
248	A	666	GLU	-1	-0.822	-0.893	37.303	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	667	MET	0	0.011	0.002	39.168	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	668	LYS	1	0.738	0.878	38.234	0.057	0.057	0.000	0.000	0.000	0.000
251	A	669	GLU	-1	-0.876	-0.933	40.639	-0.055	-0.055	0.000	0.000	0.000	0.000
252	A	670	GLN	0	-0.079	-0.044	43.943	0.000	0.000	0.000	0.000	0.000	0.000
253	A	671	GLY	0	-0.057	-0.020	42.821	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	705	LEU	0	0.050	0.022	42.443	0.000	0.000	0.000	0.000	0.000	0.000
255	A	706	GLY	0	-0.024	-0.019	40.316	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	707	MET	0	-0.027	-0.022	41.220	0.006	0.006	0.000	0.000	0.000	0.000
257	A	708	ILE	0	0.038	0.001	40.476	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	709	GLY	0	0.089	0.065	37.605	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	710	THR	0	-0.013	-0.004	37.009	0.001	0.001	0.000	0.000	0.000	0.000
260	A	711	LEU	0	-0.014	-0.007	38.261	0.006	0.006	0.000	0.000	0.000	0.000
261	A	712	PRO	0	-0.055	-0.003	33.084	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	713	ASP	-1	-0.870	-0.937	32.783	-0.044	-0.044	0.000	0.000	0.000	0.000
263	A	714	GLU	-1	-0.791	-0.887	29.838	0.017	0.017	0.000	0.000	0.000	0.000
264	A	715	GLU	-1	-0.867	-0.928	28.256	-0.080	-0.080	0.000	0.000	0.000	0.000
265	A	716	LYS	1	0.937	0.959	27.668	0.006	0.006	0.000	0.000	0.000	0.000
266	A	717	ARG	1	0.755	0.866	26.524	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	718	ARG	1	0.829	0.901	19.620	0.111	0.111	0.000	0.000	0.000	0.000
268	A	719	LEU	0	0.004	-0.009	23.422	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	720	ILE	0	-0.002	-0.012	25.078	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	721	HIS	0	0.051	0.041	17.120	-0.038	-0.038	0.000	0.000	0.000	0.000
271	A	722	GLU	-1	-0.864	-0.919	19.892	-0.174	-0.174	0.000	0.000	0.000	0.000
272	A	723	VAL	0	-0.097	-0.059	20.879	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	724	LEU	0	-0.016	0.006	22.633	0.002	0.002	0.000	0.000	0.000	0.000
274	A	725	ALA	0	-0.005	0.012	17.963	0.021	0.021	0.000	0.000	0.000	0.000
275	A	726	PRO	0	-0.006	-0.026	14.161	0.027	0.027	0.000	0.000	0.000	0.000
276	A	727	LEU	0	-0.003	-0.001	16.461	0.001	0.001	0.000	0.000	0.000	0.000
277	A	728	GLY	0	0.060	0.043	18.639	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	729	HIS	0	-0.077	-0.043	21.164	-0.024	-0.024	0.000	0.000	0.000	0.000
279	A	730	ASN	0	-0.081	-0.046	20.105	0.017	0.017	0.000	0.000	0.000	0.000
280	A	731	LEU	0	-0.018	0.015	22.765	0.025	0.025	0.000	0.000	0.000	0.000
281	A	732	MET	0	0.004	-0.003	24.896	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	733	VAL	0	-0.020	0.002	28.459	0.001	0.001	0.000	0.000	0.000	0.000
283	A	734	THR	0	0.013	0.011	31.114	0.002	0.002	0.000	0.000	0.000	0.000
284	A	735	PRO	0	0.014	0.001	34.042	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	736	LYS	1	0.896	0.946	32.721	-0.045	-0.045	0.000	0.000	0.000	0.000
286	A	737	GLU	-1	-0.876	-0.932	35.570	0.065	0.065	0.000	0.000	0.000	0.000
287	A	738	VAL	0	-0.020	-0.017	34.515	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	739	ASP	-1	-0.886	-0.958	37.755	0.090	0.090	0.000	0.000	0.000	0.000
289	A	740	MET	0	0.003	0.009	39.120	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	741	PHE	0	0.021	0.015	40.156	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	742	ILE	0	-0.019	-0.005	38.195	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	743	GLU	-1	-0.840	-0.899	41.634	0.094	0.094	0.000	0.000	0.000	0.000
293	A	744	ASP	-1	-0.893	-0.937	44.286	0.061	0.061	0.000	0.000	0.000	0.000
294	A	745	MET	0	-0.025	-0.001	43.969	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	746	ALA	0	-0.018	-0.011	44.037	0.000	0.000	0.000	0.000	0.000	0.000
296	A	747	ASN	0	-0.060	-0.037	45.954	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	748	VAL	0	0.035	0.027	49.389	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	749	VAL	0	-0.032	-0.033	46.045	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	750	ALA	0	-0.007	-0.006	49.263	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	751	GLY	0	0.000	0.005	50.857	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	752	GLY	0	0.039	0.005	53.334	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	753	LEU	0	-0.023	-0.018	50.023	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	754	ASN	0	0.022	0.011	53.388	0.001	0.001	0.000	0.000	0.000	0.000
304	A	755	ALA	0	0.067	0.061	56.509	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	756	ALA	0	-0.031	-0.014	55.819	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	757	LEU	0	-0.072	-0.039	57.293	0.000	0.000	0.000	0.000	0.000	0.000
307	A	758	HIS	0	-0.046	-0.019	60.680	0.000	0.000	0.000	0.000	0.000	0.000
308	A	759	HIS	0	-0.018	-0.019	62.086	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	760	GLU	-1	-0.873	-0.928	60.325	0.045	0.045	0.000	0.000	0.000	0.000
310	A	761	VAL	0	-0.089	-0.034	63.321	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	762	ASP	-1	-0.814	-0.920	66.860	0.033	0.033	0.000	0.000	0.000	0.000
312	A	763	GLN	0	-0.113	-0.066	69.420	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	764	GLU	-1	-0.993	-0.991	70.348	0.025	0.025	0.000	0.000	0.000	0.000
314	A	765	ASN	0	-0.064	-0.038	66.091	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	766	PHE	0	0.011	0.021	64.034	0.000	0.000	0.000	0.000	0.000	0.000
316	A	767	GLY	0	-0.040	-0.030	66.935	0.001	0.001	0.000	0.000	0.000	0.000
317	A	768	ALA	0	-0.006	0.008	62.445	0.000	0.000	0.000	0.000	0.000	0.000
318	A	769	TYR	0	-0.042	-0.033	58.613	0.000	0.000	0.000	0.000	0.000	0.000
319	A	770	THR	0	0.029	-0.012	62.439	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	771	HIS	0	-0.049	0.003	65.502	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:401:MET)