FMO DATABASE

FMODB ID: 98N92

Calculation Name: 2PM7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PM7

Chain ID: A

ChEMBL ID:

UniProt ID: Q04491

Base Structure: X-ray

Registration Date: 2023-09-20

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	348
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4596158.64319
FMO2-HF: Nuclear repulsion	4458812.764355
FMO2-HF: Total energy	-137345.878834
FMO2-MP2: Total energy	-137746.899011

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:373:ALA)

Summations of interaction energy for fragment #1(A:373:ALA)

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.
-2.946	-1.046	-0.012	-0.98	-0.909	0.004

Interaction energy analysis for fragmet #1(A:373:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.004

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	375	THR	0	0.001	-0.001	3.848	-0.343	1.557	-0.012	-0.980	-0.909	0.004
4	A	376	TRP	0	-0.010	-0.002	6.189	0.180	0.180	0.000	0.000	0.000	0.000
5	A	377	TYR	0	-0.017	-0.032	9.775	0.139	0.139	0.000	0.000	0.000	0.000
6	A	378	GLY	0	-0.009	0.004	10.297	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	379	GLU	-1	-0.891	-0.931	7.498	-2.598	-2.598	0.000	0.000	0.000	0.000
8	A	380	PRO	0	-0.021	-0.010	9.989	0.240	0.240	0.000	0.000	0.000	0.000
9	A	381	SER	0	0.004	-0.014	12.495	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	382	PRO	0	0.007	0.010	15.223	0.046	0.046	0.000	0.000	0.000	0.000
11	A	383	ALA	0	0.018	0.007	18.131	0.045	0.045	0.000	0.000	0.000	0.000
12	A	384	ALA	0	0.023	0.010	19.898	0.034	0.034	0.000	0.000	0.000	0.000
13	A	385	HIS	0	-0.064	-0.023	22.885	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	386	TRP	0	0.026	0.016	26.239	0.010	0.010	0.000	0.000	0.000	0.000
15	A	387	ALA	0	-0.023	-0.022	29.602	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	388	PHE	0	0.013	-0.017	32.559	0.004	0.004	0.000	0.000	0.000	0.000
17	A	389	GLY	0	0.030	0.006	36.245	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	390	GLY	0	0.037	0.041	34.693	0.003	0.003	0.000	0.000	0.000	0.000
19	A	391	LYS	1	0.871	0.947	32.878	0.132	0.132	0.000	0.000	0.000	0.000
20	A	392	LEU	0	0.005	0.000	25.468	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	393	VAL	0	-0.006	-0.001	26.175	0.004	0.004	0.000	0.000	0.000	0.000
22	A	394	GLN	0	-0.012	-0.010	22.379	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	395	ILE	0	0.003	0.011	19.487	0.025	0.025	0.000	0.000	0.000	0.000
24	A	396	THR	0	-0.055	-0.053	20.605	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	397	PRO	0	0.007	-0.012	17.772	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	398	ASP	-1	-0.826	-0.888	17.237	-0.309	-0.309	0.000	0.000	0.000	0.000
27	A	399	GLY	0	-0.056	-0.035	17.720	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	400	LYS	1	0.882	0.938	18.566	0.280	0.280	0.000	0.000	0.000	0.000
29	A	401	GLY	0	0.047	0.041	22.060	0.027	0.027	0.000	0.000	0.000	0.000
30	A	402	VAL	0	-0.003	0.006	23.332	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	403	SER	0	-0.042	-0.028	25.823	0.025	0.025	0.000	0.000	0.000	0.000
32	A	404	ILE	0	0.028	0.012	27.496	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	405	THR	0	-0.023	-0.002	29.214	0.015	0.015	0.000	0.000	0.000	0.000
34	A	406	ASN	0	0.060	0.023	31.646	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	407	PRO	0	-0.020	-0.003	29.602	0.008	0.008	0.000	0.000	0.000	0.000
36	A	408	LYS	1	0.975	0.992	31.824	0.099	0.099	0.000	0.000	0.000	0.000
37	A	409	ILE	0	0.005	0.003	31.334	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	410	SER	0	0.012	0.005	34.295	0.005	0.005	0.000	0.000	0.000	0.000
39	A	411	GLY	0	0.011	0.004	36.285	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	412	LEU	0	-0.025	0.002	36.764	0.003	0.003	0.000	0.000	0.000	0.000
41	A	413	GLU	-1	-0.976	-0.994	38.924	-0.077	-0.077	0.000	0.000	0.000	0.000
42	A	414	SER	0	0.021	0.006	41.644	0.001	0.001	0.000	0.000	0.000	0.000
43	A	415	ASN	0	0.049	0.023	43.878	0.005	0.005	0.000	0.000	0.000	0.000
44	A	416	THR	0	0.026	0.000	47.464	0.000	0.000	0.000	0.000	0.000	0.000
45	A	417	THR	0	0.021	0.016	49.435	0.000	0.000	0.000	0.000	0.000	0.000
46	A	418	LEU	0	0.041	0.033	50.861	0.002	0.002	0.000	0.000	0.000	0.000
47	A	419	SER	0	0.038	0.003	50.095	0.000	0.000	0.000	0.000	0.000	0.000
48	A	420	GLU	-1	-0.980	-1.033	52.673	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	421	ALA	0	0.038	0.028	55.060	0.002	0.002	0.000	0.000	0.000	0.000
50	A	422	LEU	0	-0.014	0.033	54.279	0.002	0.002	0.000	0.000	0.000	0.000
51	A	423	LYS	1	0.884	0.989	54.003	0.054	0.054	0.000	0.000	0.000	0.000
52	A	424	THR	0	-0.110	-0.087	58.423	0.002	0.002	0.000	0.000	0.000	0.000
53	A	425	LYS	1	0.950	0.960	60.176	0.045	0.045	0.000	0.000	0.000	0.000
54	A	426	ASP	-1	-0.824	-0.906	61.020	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	427	PHE	0	0.002	-0.024	59.014	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	428	LYS	1	0.913	0.982	60.491	0.033	0.033	0.000	0.000	0.000	0.000
57	A	429	PRO	0	-0.011	-0.008	57.127	0.000	0.000	0.000	0.000	0.000	0.000
58	A	430	LEU	0	0.034	0.012	54.749	0.000	0.000	0.000	0.000	0.000	0.000
59	A	431	ILE	0	0.004	0.012	56.668	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	432	ASN	0	0.008	0.007	58.041	0.001	0.001	0.000	0.000	0.000	0.000
61	A	433	GLN	0	-0.037	-0.026	51.213	0.001	0.001	0.000	0.000	0.000	0.000
62	A	434	ARG	1	0.856	0.931	49.975	0.054	0.054	0.000	0.000	0.000	0.000
63	A	435	LEU	0	0.021	0.020	55.598	0.000	0.000	0.000	0.000	0.000	0.000
64	A	436	VAL	0	-0.061	-0.025	54.962	0.001	0.001	0.000	0.000	0.000	0.000
65	A	437	LYS	1	0.830	0.914	48.548	0.051	0.051	0.000	0.000	0.000	0.000
66	A	438	VAL	0	0.049	0.060	53.341	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	439	ILE	0	-0.052	-0.029	52.151	0.000	0.000	0.000	0.000	0.000	0.000
68	A	440	ASP	-1	-0.877	-0.972	55.044	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	441	ASP	-1	-0.855	-0.941	57.700	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	442	VAL	0	-0.005	0.012	60.959	0.000	0.000	0.000	0.000	0.000	0.000
71	A	443	ASN	0	-0.027	-0.021	56.784	0.000	0.000	0.000	0.000	0.000	0.000
72	A	444	GLU	-1	-0.917	-0.971	59.727	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	445	GLU	-1	-0.912	-0.951	61.213	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	446	ASP	-1	-0.860	-0.888	61.221	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	447	TRP	0	0.008	-0.012	56.175	0.000	0.000	0.000	0.000	0.000	0.000
76	A	448	ASN	0	0.027	0.020	61.880	0.000	0.000	0.000	0.000	0.000	0.000
77	A	449	MET	0	-0.086	-0.031	65.008	0.001	0.001	0.000	0.000	0.000	0.000
78	A	450	LEU	0	-0.015	-0.025	61.342	0.000	0.000	0.000	0.000	0.000	0.000
79	A	451	GLU	-1	-0.899	-0.960	63.867	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	452	LYS	1	0.943	0.957	65.197	0.028	0.028	0.000	0.000	0.000	0.000
81	A	453	LEU	0	-0.014	0.014	66.810	0.000	0.000	0.000	0.000	0.000	0.000
82	A	454	SER	0	-0.050	-0.025	64.677	0.000	0.000	0.000	0.000	0.000	0.000
83	A	455	MET	0	-0.132	-0.076	67.277	0.000	0.000	0.000	0.000	0.000	0.000
84	A	456	ASP	-1	-0.873	-0.927	69.976	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	457	GLY	0	0.007	0.019	71.299	0.000	0.000	0.000	0.000	0.000	0.000
86	A	458	THR	0	0.014	-0.015	71.327	0.001	0.001	0.000	0.000	0.000	0.000
87	A	459	GLU	-1	-0.951	-0.982	72.790	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	460	GLU	-1	-0.876	-0.958	75.967	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	461	PHE	0	0.031	0.029	70.883	0.000	0.000	0.000	0.000	0.000	0.000
90	A	462	LEU	0	0.004	-0.016	73.692	0.001	0.001	0.000	0.000	0.000	0.000
91	A	463	LYS	1	0.823	0.925	76.447	0.024	0.024	0.000	0.000	0.000	0.000
92	A	464	GLU	-1	-0.952	-0.970	75.680	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	465	ALA	0	0.008	0.017	75.242	0.000	0.000	0.000	0.000	0.000	0.000
94	A	466	LEU	0	-0.064	-0.029	77.323	0.000	0.000	0.000	0.000	0.000	0.000
95	A	467	ALA	0	-0.061	-0.021	80.138	0.001	0.001	0.000	0.000	0.000	0.000
96	A	468	PHE	0	-0.025	-0.037	82.576	0.000	0.000	0.000	0.000	0.000	0.000
97	A	469	ASP	-1	-0.947	-0.961	84.332	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	495	GLU	-1	-0.967	-0.989	111.417	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	496	THR	0	-0.009	-0.003	113.336	0.000	0.000	0.000	0.000	0.000	0.000
100	A	497	ASN	0	-0.048	-0.038	115.961	0.000	0.000	0.000	0.000	0.000	0.000
101	A	498	PHE	0	0.019	0.017	119.797	0.000	0.000	0.000	0.000	0.000	0.000
102	A	499	GLN	0	0.003	-0.005	122.016	0.000	0.000	0.000	0.000	0.000	0.000
103	A	500	PRO	0	-0.052	-0.027	125.786	0.000	0.000	0.000	0.000	0.000	0.000
104	A	501	GLU	-1	-0.909	-0.956	127.857	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	502	GLY	0	-0.041	-0.014	130.410	0.000	0.000	0.000	0.000	0.000	0.000
106	A	503	ASP	-1	-0.945	-0.961	132.890	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	504	PHE	0	-0.017	-0.013	129.266	0.000	0.000	0.000	0.000	0.000	0.000
108	A	505	SER	0	-0.045	-0.037	131.150	0.000	0.000	0.000	0.000	0.000	0.000
109	A	506	LEU	0	-0.007	0.005	128.356	0.000	0.000	0.000	0.000	0.000	0.000
110	A	507	SER	0	-0.001	0.025	128.209	0.000	0.000	0.000	0.000	0.000	0.000
111	A	508	GLY	0	0.069	0.027	128.016	0.000	0.000	0.000	0.000	0.000	0.000
112	A	509	ASN	0	-0.009	-0.028	128.169	0.000	0.000	0.000	0.000	0.000	0.000
113	A	510	ILE	0	0.045	0.056	121.809	0.000	0.000	0.000	0.000	0.000	0.000
114	A	511	GLU	-1	-0.784	-0.893	124.607	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	512	GLN	0	-0.041	-0.024	126.048	0.000	0.000	0.000	0.000	0.000	0.000
116	A	513	THR	0	-0.082	-0.056	126.015	0.000	0.000	0.000	0.000	0.000	0.000
117	A	514	ILE	0	0.053	0.029	121.169	0.000	0.000	0.000	0.000	0.000	0.000
118	A	515	SER	0	-0.004	-0.014	124.979	0.000	0.000	0.000	0.000	0.000	0.000
119	A	516	LYS	1	0.926	0.961	127.319	0.009	0.009	0.000	0.000	0.000	0.000
120	A	517	ASN	0	-0.034	-0.014	124.948	0.000	0.000	0.000	0.000	0.000	0.000
121	A	518	LEU	0	0.038	0.028	122.211	0.000	0.000	0.000	0.000	0.000	0.000
122	A	519	VAL	0	0.115	0.064	125.859	0.000	0.000	0.000	0.000	0.000	0.000
123	A	520	SER	0	-0.142	-0.070	129.138	0.000	0.000	0.000	0.000	0.000	0.000
124	A	521	GLY	0	0.035	0.017	126.533	0.000	0.000	0.000	0.000	0.000	0.000
125	A	522	ASN	0	-0.086	-0.050	124.368	0.000	0.000	0.000	0.000	0.000	0.000
126	A	523	ILE	0	0.091	0.031	119.083	0.000	0.000	0.000	0.000	0.000	0.000
127	A	524	LYS	1	0.953	0.970	119.034	0.011	0.011	0.000	0.000	0.000	0.000
128	A	525	SER	0	-0.022	-0.015	119.311	0.000	0.000	0.000	0.000	0.000	0.000
129	A	526	ALA	0	0.003	0.015	121.117	0.000	0.000	0.000	0.000	0.000	0.000
130	A	527	VAL	0	0.039	0.018	114.866	0.000	0.000	0.000	0.000	0.000	0.000
131	A	528	LYS	1	0.889	0.965	117.119	0.011	0.011	0.000	0.000	0.000	0.000
132	A	529	ASN	0	0.009	-0.021	118.266	0.000	0.000	0.000	0.000	0.000	0.000
133	A	530	SER	0	-0.030	0.014	117.369	0.000	0.000	0.000	0.000	0.000	0.000
134	A	531	LEU	0	0.056	0.014	112.293	0.000	0.000	0.000	0.000	0.000	0.000
135	A	532	GLU	-1	-1.018	-0.990	115.017	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	533	ASN	0	-0.057	-0.068	116.648	0.000	0.000	0.000	0.000	0.000	0.000
137	A	534	ASP	-1	-0.941	-0.948	113.327	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	535	LEU	0	-0.020	-0.004	115.559	0.000	0.000	0.000	0.000	0.000	0.000
139	A	536	MET	0	0.008	-0.006	109.379	0.000	0.000	0.000	0.000	0.000	0.000
140	A	537	MET	0	0.010	0.001	111.484	0.000	0.000	0.000	0.000	0.000	0.000
141	A	538	GLU	-1	-0.786	-0.901	113.263	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	539	ALA	0	-0.027	-0.010	113.725	0.000	0.000	0.000	0.000	0.000	0.000
143	A	540	MET	0	-0.043	-0.029	108.811	0.000	0.000	0.000	0.000	0.000	0.000
144	A	541	VAL	0	0.031	0.025	112.622	0.000	0.000	0.000	0.000	0.000	0.000
145	A	542	ILE	0	-0.002	0.000	115.096	0.000	0.000	0.000	0.000	0.000	0.000
146	A	543	ALA	0	-0.042	-0.024	112.790	0.000	0.000	0.000	0.000	0.000	0.000
147	A	544	LEU	0	-0.108	-0.038	110.170	0.000	0.000	0.000	0.000	0.000	0.000
148	A	545	ASP	-1	-0.845	-0.933	113.281	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	546	SER	0	-0.150	-0.047	115.259	0.000	0.000	0.000	0.000	0.000	0.000
150	A	547	ASN	0	0.010	-0.015	113.688	0.000	0.000	0.000	0.000	0.000	0.000
151	A	548	ASN	0	-0.026	-0.021	112.684	0.000	0.000	0.000	0.000	0.000	0.000
152	A	549	GLU	-1	-0.817	-0.901	106.349	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	550	ARG	1	1.022	0.993	109.795	0.014	0.014	0.000	0.000	0.000	0.000
154	A	551	LEU	0	-0.025	0.006	110.759	0.000	0.000	0.000	0.000	0.000	0.000
155	A	552	LYS	1	0.927	0.959	108.508	0.014	0.014	0.000	0.000	0.000	0.000
156	A	553	GLU	-1	-0.969	-0.982	103.963	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	554	SER	0	-0.023	-0.018	107.365	0.000	0.000	0.000	0.000	0.000	0.000
158	A	555	VAL	0	0.025	0.014	109.456	0.000	0.000	0.000	0.000	0.000	0.000
159	A	556	LYS	1	0.927	0.968	102.458	0.016	0.016	0.000	0.000	0.000	0.000
160	A	557	ASN	0	0.006	-0.007	103.142	0.000	0.000	0.000	0.000	0.000	0.000
161	A	558	ALA	0	0.045	0.029	105.247	0.000	0.000	0.000	0.000	0.000	0.000
162	A	559	TYR	0	0.004	-0.008	102.047	0.000	0.000	0.000	0.000	0.000	0.000
163	A	560	PHE	0	-0.008	-0.028	100.473	0.000	0.000	0.000	0.000	0.000	0.000
164	A	561	ALA	0	-0.019	0.010	101.962	0.000	0.000	0.000	0.000	0.000	0.000
165	A	562	LYS	1	0.915	0.966	103.805	0.013	0.013	0.000	0.000	0.000	0.000
166	A	563	TYR	0	-0.025	-0.025	102.847	0.000	0.000	0.000	0.000	0.000	0.000
167	A	564	GLY	0	0.060	0.035	99.077	0.000	0.000	0.000	0.000	0.000	0.000
168	A	565	SER	0	-0.018	-0.010	97.285	0.000	0.000	0.000	0.000	0.000	0.000
169	A	566	LYS	1	0.893	0.945	97.908	0.013	0.013	0.000	0.000	0.000	0.000
170	A	567	SER	0	0.036	0.006	98.039	0.000	0.000	0.000	0.000	0.000	0.000
171	A	568	SER	0	0.073	0.031	92.297	0.000	0.000	0.000	0.000	0.000	0.000
172	A	569	LEU	0	0.050	0.037	94.662	0.000	0.000	0.000	0.000	0.000	0.000
173	A	570	SER	0	-0.021	0.007	96.431	0.000	0.000	0.000	0.000	0.000	0.000
174	A	571	ARG	1	0.863	0.879	90.018	0.018	0.018	0.000	0.000	0.000	0.000
175	A	572	ILE	0	0.025	0.029	90.411	0.000	0.000	0.000	0.000	0.000	0.000
176	A	573	LEU	0	-0.007	-0.011	94.243	0.000	0.000	0.000	0.000	0.000	0.000
177	A	574	TYR	0	-0.046	-0.023	95.507	0.000	0.000	0.000	0.000	0.000	0.000
178	A	575	SER	0	0.032	0.004	92.193	0.000	0.000	0.000	0.000	0.000	0.000
179	A	576	ILE	0	0.020	0.024	92.203	0.000	0.000	0.000	0.000	0.000	0.000
180	A	577	SER	0	-0.039	-0.015	95.142	0.000	0.000	0.000	0.000	0.000	0.000
181	A	578	LYS	1	0.805	0.918	96.134	0.018	0.018	0.000	0.000	0.000	0.000
182	A	579	ARG	1	0.923	0.956	94.243	0.018	0.018	0.000	0.000	0.000	0.000
183	A	580	GLU	-1	-0.839	-0.939	91.018	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	581	VAL	0	0.038	0.004	86.109	0.000	0.000	0.000	0.000	0.000	0.000
185	A	582	ASP	-1	-0.864	-0.939	85.633	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	583	ASP	-1	-0.829	-0.872	86.336	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	584	LEU	0	-0.018	-0.020	87.189	0.000	0.000	0.000	0.000	0.000	0.000
188	A	585	VAL	0	0.029	-0.008	81.580	0.000	0.000	0.000	0.000	0.000	0.000
189	A	586	GLU	-1	-0.953	-0.967	81.327	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	587	ASN	0	-0.055	-0.030	83.443	0.000	0.000	0.000	0.000	0.000	0.000
191	A	588	LEU	0	-0.100	-0.027	85.702	0.001	0.001	0.000	0.000	0.000	0.000
192	A	589	ASP	-1	-0.838	-0.912	83.050	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	590	VAL	0	0.100	0.043	77.543	0.000	0.000	0.000	0.000	0.000	0.000
194	A	591	SER	0	-0.018	-0.025	80.714	0.000	0.000	0.000	0.000	0.000	0.000
195	A	592	GLN	0	-0.086	-0.039	81.890	0.000	0.000	0.000	0.000	0.000	0.000
196	A	593	TRP	0	0.152	0.045	76.969	0.000	0.000	0.000	0.000	0.000	0.000
197	A	594	LYS	1	0.934	0.982	78.813	0.023	0.023	0.000	0.000	0.000	0.000
198	A	595	PHE	0	-0.074	-0.028	82.464	0.000	0.000	0.000	0.000	0.000	0.000
199	A	596	ILE	0	-0.014	-0.001	82.825	0.000	0.000	0.000	0.000	0.000	0.000
200	A	597	SER	0	0.019	0.015	80.600	0.000	0.000	0.000	0.000	0.000	0.000
201	A	598	LYS	1	0.915	0.949	82.873	0.022	0.022	0.000	0.000	0.000	0.000
202	A	599	ALA	0	0.006	-0.004	85.914	0.000	0.000	0.000	0.000	0.000	0.000
203	A	600	ILE	0	-0.002	0.011	82.017	0.000	0.000	0.000	0.000	0.000	0.000
204	A	601	GLN	0	-0.012	-0.021	81.800	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	602	ASN	0	-0.056	-0.020	85.575	0.000	0.000	0.000	0.000	0.000	0.000
206	A	603	LEU	0	-0.034	0.012	88.797	0.000	0.000	0.000	0.000	0.000	0.000
207	A	604	TYR	0	0.028	0.022	85.546	0.000	0.000	0.000	0.000	0.000	0.000
208	A	605	PRO	0	0.035	0.019	86.190	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	606	ASN	0	-0.073	-0.048	87.048	0.000	0.000	0.000	0.000	0.000	0.000
210	A	607	ASP	-1	-0.888	-0.965	85.354	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	608	ILE	0	0.027	-0.012	78.554	0.000	0.000	0.000	0.000	0.000	0.000
212	A	609	ALA	0	0.007	0.008	79.882	0.000	0.000	0.000	0.000	0.000	0.000
213	A	610	GLN	0	0.083	0.064	80.362	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	611	ARG	1	0.817	0.934	81.092	0.025	0.025	0.000	0.000	0.000	0.000
215	A	612	ASN	0	0.041	-0.003	76.565	0.001	0.001	0.000	0.000	0.000	0.000
216	A	613	GLU	-1	-0.910	-0.921	77.480	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	614	MET	0	0.005	-0.002	78.455	0.000	0.000	0.000	0.000	0.000	0.000
218	A	615	MET	0	-0.019	0.005	77.514	0.000	0.000	0.000	0.000	0.000	0.000
219	A	616	ILE	0	-0.021	-0.011	72.519	0.000	0.000	0.000	0.000	0.000	0.000
220	A	617	LYS	1	0.921	0.957	75.201	0.025	0.025	0.000	0.000	0.000	0.000
221	A	618	LEU	0	-0.016	-0.008	77.391	0.000	0.000	0.000	0.000	0.000	0.000
222	A	619	GLY	0	0.018	-0.005	74.091	0.000	0.000	0.000	0.000	0.000	0.000
223	A	620	ASP	-1	-0.796	-0.874	72.047	-0.032	-0.032	0.000	0.000	0.000	0.000
224	A	621	ARG	1	0.900	0.968	73.295	0.023	0.023	0.000	0.000	0.000	0.000
225	A	622	MET	0	-0.029	0.010	74.033	0.001	0.001	0.000	0.000	0.000	0.000
226	A	623	LYS	1	0.978	0.994	65.462	0.034	0.034	0.000	0.000	0.000	0.000
227	A	624	GLU	-1	-1.051	-1.021	70.409	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	625	ASN	0	-0.059	-0.052	72.009	0.001	0.001	0.000	0.000	0.000	0.000
229	A	626	GLY	0	-0.001	0.005	70.704	0.001	0.001	0.000	0.000	0.000	0.000
230	A	627	HIS	0	-0.050	-0.014	71.276	0.000	0.000	0.000	0.000	0.000	0.000
231	A	628	ARG	1	0.767	0.827	62.274	0.036	0.036	0.000	0.000	0.000	0.000
232	A	629	GLN	0	0.096	0.045	66.447	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	630	ASP	-1	-0.879	-0.945	69.602	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	631	SER	0	-0.078	-0.049	69.996	0.000	0.000	0.000	0.000	0.000	0.000
235	A	632	LEU	0	0.029	0.009	65.749	0.000	0.000	0.000	0.000	0.000	0.000
236	A	633	THR	0	0.012	0.027	69.801	0.000	0.000	0.000	0.000	0.000	0.000
237	A	634	LEU	0	-0.020	-0.012	72.616	0.000	0.000	0.000	0.000	0.000	0.000
238	A	635	TYR	0	-0.031	-0.059	69.070	0.000	0.000	0.000	0.000	0.000	0.000
239	A	636	LEU	0	-0.015	-0.009	69.184	0.000	0.000	0.000	0.000	0.000	0.000
240	A	637	ALA	0	-0.014	-0.015	71.340	0.000	0.000	0.000	0.000	0.000	0.000
241	A	638	ALA	0	-0.082	-0.029	73.949	0.001	0.001	0.000	0.000	0.000	0.000
242	A	639	GLY	0	-0.043	-0.031	71.664	0.000	0.000	0.000	0.000	0.000	0.000
243	A	640	SER	0	0.011	0.013	70.210	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	641	LEU	0	0.042	0.009	62.950	0.000	0.000	0.000	0.000	0.000	0.000
245	A	642	ASP	-1	-0.908	-0.959	64.889	-0.041	-0.041	0.000	0.000	0.000	0.000
246	A	643	LYS	1	0.865	0.943	65.056	0.033	0.033	0.000	0.000	0.000	0.000
247	A	644	VAL	0	0.040	0.022	63.616	0.000	0.000	0.000	0.000	0.000	0.000
248	A	645	ALA	0	0.005	0.011	61.024	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	646	SER	0	-0.008	-0.018	61.054	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	647	ILE	0	-0.038	0.001	61.794	0.000	0.000	0.000	0.000	0.000	0.000
251	A	648	TRP	0	0.052	0.022	58.974	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	649	LEU	0	-0.069	-0.020	55.892	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	650	SER	0	-0.124	-0.069	57.015	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	651	GLU	-1	-0.812	-0.918	58.224	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	652	PHE	0	0.018	0.013	49.613	0.000	0.000	0.000	0.000	0.000	0.000
256	A	653	PRO	0	0.005	-0.009	52.227	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	654	ASP	-1	-0.843	-0.918	52.277	-0.043	-0.043	0.000	0.000	0.000	0.000
258	A	655	LEU	0	-0.055	-0.022	53.466	0.000	0.000	0.000	0.000	0.000	0.000
259	A	656	GLU	-1	-0.871	-0.960	46.719	-0.067	-0.067	0.000	0.000	0.000	0.000
260	A	657	ASP	-1	-0.935	-0.977	48.623	-0.054	-0.054	0.000	0.000	0.000	0.000
261	A	658	LYS	1	0.833	0.910	49.749	0.039	0.039	0.000	0.000	0.000	0.000
262	A	659	LEU	0	0.029	0.026	47.530	0.000	0.000	0.000	0.000	0.000	0.000
263	A	660	LYS	1	0.898	0.962	41.005	0.068	0.068	0.000	0.000	0.000	0.000
264	A	661	LYS	1	0.908	0.939	45.330	0.042	0.042	0.000	0.000	0.000	0.000
265	A	662	ASP	-1	-0.965	-0.957	47.456	-0.044	-0.044	0.000	0.000	0.000	0.000
266	A	663	ASN	0	-0.083	-0.047	43.116	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	664	LYS	1	0.977	1.013	42.008	0.054	0.054	0.000	0.000	0.000	0.000
268	A	665	THR	0	-0.065	-0.065	37.108	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	666	ILE	0	-0.008	-0.023	39.380	0.002	0.002	0.000	0.000	0.000	0.000
270	A	667	TYR	0	0.028	0.019	38.143	0.001	0.001	0.000	0.000	0.000	0.000
271	A	668	GLU	-1	-0.823	-0.902	39.166	-0.077	-0.077	0.000	0.000	0.000	0.000
272	A	669	ALA	0	0.004	0.009	41.670	0.003	0.003	0.000	0.000	0.000	0.000
273	A	670	HIS	0	0.011	0.027	42.818	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	671	SER	0	-0.031	-0.022	42.263	0.003	0.003	0.000	0.000	0.000	0.000
275	A	672	GLU	-1	-0.899	-0.936	44.316	-0.059	-0.059	0.000	0.000	0.000	0.000
276	A	673	CYS	0	-0.016	0.001	46.698	0.003	0.003	0.000	0.000	0.000	0.000
277	A	674	MET	0	-0.014	0.003	47.286	0.003	0.003	0.000	0.000	0.000	0.000
278	A	675	THR	0	-0.056	-0.036	46.950	0.001	0.001	0.000	0.000	0.000	0.000
279	A	676	GLU	-1	-0.737	-0.862	49.588	-0.046	-0.046	0.000	0.000	0.000	0.000
280	A	677	PHE	0	0.024	0.010	52.416	0.002	0.002	0.000	0.000	0.000	0.000
281	A	678	ILE	0	0.008	0.009	51.011	0.002	0.002	0.000	0.000	0.000	0.000
282	A	679	GLU	-1	-0.860	-0.914	52.133	-0.054	-0.054	0.000	0.000	0.000	0.000
283	A	680	ARG	1	0.862	0.915	55.091	0.047	0.047	0.000	0.000	0.000	0.000
284	A	681	PHE	0	-0.004	-0.018	57.157	0.002	0.002	0.000	0.000	0.000	0.000
285	A	682	THR	0	-0.068	-0.041	56.099	0.001	0.001	0.000	0.000	0.000	0.000
286	A	683	VAL	0	-0.004	-0.012	58.668	0.001	0.001	0.000	0.000	0.000	0.000
287	A	684	PHE	0	0.042	0.016	60.993	0.002	0.002	0.000	0.000	0.000	0.000
288	A	685	SER	0	-0.011	-0.013	61.683	0.001	0.001	0.000	0.000	0.000	0.000
289	A	686	ASN	0	-0.116	-0.050	62.620	0.000	0.000	0.000	0.000	0.000	0.000
290	A	687	PHE	0	-0.041	-0.009	64.181	0.001	0.001	0.000	0.000	0.000	0.000
291	A	688	ILE	0	-0.007	0.023	66.449	0.001	0.001	0.000	0.000	0.000	0.000
292	A	689	ASN	0	-0.017	-0.014	68.578	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	690	GLY	0	0.014	0.011	66.752	0.000	0.000	0.000	0.000	0.000	0.000
294	A	691	SER	0	-0.049	-0.033	66.805	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	692	SER	0	-0.032	-0.022	66.894	0.000	0.000	0.000	0.000	0.000	0.000
296	A	693	THR	0	-0.002	0.008	61.369	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	694	ILE	0	0.038	0.027	58.257	0.001	0.001	0.000	0.000	0.000	0.000
298	A	695	ASN	0	-0.014	-0.015	60.868	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	696	ASN	0	0.043	0.037	59.002	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	697	GLU	-1	-0.871	-0.952	56.763	-0.055	-0.055	0.000	0.000	0.000	0.000
301	A	698	GLN	0	0.035	0.014	54.277	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	699	LEU	0	0.003	-0.002	54.196	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	700	ILE	0	0.025	0.013	53.571	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	701	ALA	0	0.000	0.012	50.960	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	702	LYS	1	0.910	0.948	49.897	0.055	0.055	0.000	0.000	0.000	0.000
306	A	703	PHE	0	0.019	0.006	50.170	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	704	LEU	0	-0.038	-0.030	48.201	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	705	GLU	-1	-0.909	-0.967	45.788	-0.079	-0.079	0.000	0.000	0.000	0.000
309	A	706	PHE	0	0.048	0.031	45.225	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	707	ILE	0	0.013	0.061	45.968	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	708	ASN	0	-0.009	-0.006	41.646	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	709	LEU	0	-0.001	0.014	41.376	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	710	THR	0	0.024	-0.012	42.150	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	711	THR	0	0.023	0.045	41.465	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	712	SER	0	-0.145	-0.053	37.682	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	713	THR	0	-0.031	-0.088	37.962	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	714	GLY	0	-0.058	-0.033	40.363	0.000	0.000	0.000	0.000	0.000	0.000
318	A	715	ASN	0	-0.036	-0.006	40.902	0.002	0.002	0.000	0.000	0.000	0.000
319	A	716	PHE	0	0.018	-0.021	39.988	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	717	GLU	-1	-0.939	-0.946	45.776	-0.066	-0.066	0.000	0.000	0.000	0.000
321	A	718	LEU	0	0.041	0.033	48.305	0.002	0.002	0.000	0.000	0.000	0.000
322	A	719	ALA	0	-0.002	-0.006	46.327	0.002	0.002	0.000	0.000	0.000	0.000
323	A	720	THR	0	0.004	-0.048	48.476	0.001	0.001	0.000	0.000	0.000	0.000
324	A	721	GLU	-1	-0.956	-0.965	50.836	-0.057	-0.057	0.000	0.000	0.000	0.000
325	A	722	PHE	0	0.031	0.000	51.402	0.002	0.002	0.000	0.000	0.000	0.000
326	A	723	LEU	0	-0.055	0.028	48.640	0.001	0.001	0.000	0.000	0.000	0.000
327	A	724	ASN	0	-0.063	-0.044	52.528	0.001	0.001	0.000	0.000	0.000	0.000
328	A	725	SER	0	-0.094	-0.058	55.520	0.002	0.002	0.000	0.000	0.000	0.000
329	A	726	LEU	0	-0.005	0.004	52.288	0.002	0.002	0.000	0.000	0.000	0.000
330	A	727	PRO	0	0.039	0.029	56.552	0.000	0.000	0.000	0.000	0.000	0.000
331	A	728	SER	0	-0.042	-0.037	56.437	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	729	ASP	-1	-0.917	-0.968	57.426	-0.054	-0.054	0.000	0.000	0.000	0.000
333	A	730	ASN	0	-0.007	0.007	52.898	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	731	GLU	-1	-0.874	-0.964	51.564	-0.072	-0.072	0.000	0.000	0.000	0.000
335	A	732	GLU	-1	-0.880	-0.929	47.756	-0.083	-0.083	0.000	0.000	0.000	0.000
336	A	733	VAL	0	0.027	0.014	48.916	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	734	LYS	1	0.903	0.963	51.144	0.071	0.071	0.000	0.000	0.000	0.000
338	A	735	THR	0	-0.092	-0.061	45.408	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	736	GLU	-1	-0.911	-0.961	44.431	-0.102	-0.102	0.000	0.000	0.000	0.000
340	A	737	LYS	1	0.963	0.988	47.033	0.063	0.063	0.000	0.000	0.000	0.000
341	A	738	ALA	0	-0.036	-0.010	47.419	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	739	ARG	1	0.955	0.977	37.656	0.119	0.119	0.000	0.000	0.000	0.000
343	A	740	VAL	0	0.017	0.003	43.851	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	741	LEU	0	0.037	0.045	45.289	0.000	0.000	0.000	0.000	0.000	0.000
345	A	742	ILE	0	-0.036	-0.014	42.404	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	743	ALA	0	-0.109	-0.044	41.176	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	744	SER	0	-0.063	-0.037	41.914	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	745	GLY	0	-0.040	-0.021	43.871	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:373:ALA)