FMO DATABASE

FMODB ID: 7637K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4605580.926604
FMO2-HF: Nuclear repulsion	4468230.398169
FMO2-HF: Total energy	-137350.528435
FMO2-MP2: Total energy	-137751.079268

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.
-3.272	-1.579	-0.001	-0.909	-0.783	0.003

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 : 0.011 / q_NPA : 0.001

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	-0.044	-0.047	3.723	-0.359	1.334	-0.001	-0.909	-0.783	0.003
4	A	376	TRP	0	-0.009	-0.006	6.385	0.241	0.241	0.000	0.000	0.000	0.000
5	A	377	TYR	0	-0.007	-0.023	9.895	0.179	0.179	0.000	0.000	0.000	0.000
6	A	378	GLY	0	-0.008	0.000	10.876	-0.101	-0.101	0.000	0.000	0.000	0.000
7	A	379	GLU	-1	-0.853	-0.895	7.193	-3.096	-3.096	0.000	0.000	0.000	0.000
8	A	380	PRO	0	-0.021	-0.010	9.903	0.236	0.236	0.000	0.000	0.000	0.000
9	A	381	SER	0	0.028	0.007	12.761	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	382	PRO	0	0.008	0.001	15.554	0.045	0.045	0.000	0.000	0.000	0.000
11	A	383	ALA	0	-0.001	0.004	18.396	0.049	0.049	0.000	0.000	0.000	0.000
12	A	384	ALA	0	0.006	0.014	20.197	0.033	0.033	0.000	0.000	0.000	0.000
13	A	385	HIS	0	-0.040	-0.022	23.092	0.004	0.004	0.000	0.000	0.000	0.000
14	A	386	TRP	0	0.034	0.015	26.393	0.012	0.012	0.000	0.000	0.000	0.000
15	A	387	ALA	0	-0.013	-0.011	29.752	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	388	PHE	0	0.021	0.004	32.989	0.004	0.004	0.000	0.000	0.000	0.000
17	A	389	GLY	0	0.058	0.018	36.766	0.001	0.001	0.000	0.000	0.000	0.000
18	A	390	GLY	0	0.071	0.043	35.400	0.002	0.002	0.000	0.000	0.000	0.000
19	A	391	LYS	1	0.840	0.935	33.297	0.129	0.129	0.000	0.000	0.000	0.000
20	A	392	LEU	0	-0.021	-0.014	25.859	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	393	VAL	0	0.005	0.003	26.809	0.007	0.007	0.000	0.000	0.000	0.000
22	A	394	GLN	0	-0.036	-0.022	22.310	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	395	ILE	0	0.017	0.017	19.549	0.025	0.025	0.000	0.000	0.000	0.000
24	A	396	THR	0	-0.044	-0.046	21.531	0.000	0.000	0.000	0.000	0.000	0.000
25	A	397	PRO	0	0.017	-0.017	18.181	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	398	ASP	-1	-0.782	-0.847	17.481	-0.340	-0.340	0.000	0.000	0.000	0.000
27	A	399	GLY	0	0.002	-0.004	17.902	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	400	LYS	1	0.804	0.894	18.761	0.350	0.350	0.000	0.000	0.000	0.000
29	A	401	GLY	0	-0.004	0.013	22.364	0.021	0.021	0.000	0.000	0.000	0.000
30	A	402	VAL	0	0.001	-0.011	23.546	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	403	SER	0	-0.032	-0.011	26.042	0.026	0.026	0.000	0.000	0.000	0.000
32	A	404	ILE	0	0.016	-0.001	27.852	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	405	THR	0	-0.034	-0.005	29.444	0.012	0.012	0.000	0.000	0.000	0.000
34	A	406	ASN	0	0.033	0.005	31.933	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	407	PRO	0	-0.021	0.000	29.519	0.007	0.007	0.000	0.000	0.000	0.000
36	A	408	LYS	1	0.833	0.902	31.913	0.098	0.098	0.000	0.000	0.000	0.000
37	A	409	ILE	0	0.003	0.001	31.419	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	410	SER	0	-0.001	-0.005	34.178	0.006	0.006	0.000	0.000	0.000	0.000
39	A	411	GLY	0	0.018	0.004	36.172	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	412	LEU	0	-0.018	0.015	36.657	0.002	0.002	0.000	0.000	0.000	0.000
41	A	413	GLU	-1	-0.853	-0.926	39.289	-0.080	-0.080	0.000	0.000	0.000	0.000
42	A	414	SER	0	0.008	0.004	42.041	0.002	0.002	0.000	0.000	0.000	0.000
43	A	415	ASN	0	0.038	0.021	44.368	0.004	0.004	0.000	0.000	0.000	0.000
44	A	416	THR	0	0.038	0.013	47.835	0.000	0.000	0.000	0.000	0.000	0.000
45	A	417	THR	0	0.001	-0.012	49.581	0.001	0.001	0.000	0.000	0.000	0.000
46	A	418	LEU	0	0.029	0.015	51.328	0.002	0.002	0.000	0.000	0.000	0.000
47	A	419	SER	0	-0.012	-0.022	50.087	0.000	0.000	0.000	0.000	0.000	0.000
48	A	420	GLU	-1	-0.900	-0.949	52.654	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	421	ALA	0	0.023	0.024	55.173	0.002	0.002	0.000	0.000	0.000	0.000
50	A	422	LEU	0	-0.022	-0.004	54.745	0.002	0.002	0.000	0.000	0.000	0.000
51	A	423	LYS	1	0.851	0.928	53.820	0.057	0.057	0.000	0.000	0.000	0.000
52	A	424	THR	0	-0.078	-0.059	58.622	0.002	0.002	0.000	0.000	0.000	0.000
53	A	425	LYS	1	0.883	0.942	60.701	0.046	0.046	0.000	0.000	0.000	0.000
54	A	426	ASP	-1	-0.836	-0.905	62.140	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	427	PHE	0	0.026	-0.007	58.454	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	428	LYS	1	0.833	0.923	60.505	0.034	0.034	0.000	0.000	0.000	0.000
57	A	429	PRO	0	-0.005	-0.009	57.037	0.000	0.000	0.000	0.000	0.000	0.000
58	A	430	LEU	0	0.021	0.009	54.956	0.000	0.000	0.000	0.000	0.000	0.000
59	A	431	ILE	0	0.037	0.020	56.993	0.000	0.000	0.000	0.000	0.000	0.000
60	A	432	ASN	0	0.006	0.011	57.679	0.002	0.002	0.000	0.000	0.000	0.000
61	A	433	GLN	0	-0.055	-0.023	51.734	0.001	0.001	0.000	0.000	0.000	0.000
62	A	434	ARG	1	0.807	0.882	49.639	0.054	0.054	0.000	0.000	0.000	0.000
63	A	435	LEU	0	0.035	0.029	55.833	0.000	0.000	0.000	0.000	0.000	0.000
64	A	436	VAL	0	-0.054	-0.034	54.859	0.001	0.001	0.000	0.000	0.000	0.000
65	A	437	LYS	1	0.845	0.921	48.553	0.050	0.050	0.000	0.000	0.000	0.000
66	A	438	VAL	0	0.036	0.053	53.531	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	439	ILE	0	-0.031	-0.022	52.302	0.000	0.000	0.000	0.000	0.000	0.000
68	A	440	ASP	-1	-0.833	-0.912	55.522	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	441	ASP	-1	-0.856	-0.939	58.375	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	442	VAL	0	0.006	0.003	61.594	0.000	0.000	0.000	0.000	0.000	0.000
71	A	443	ASN	0	-0.071	-0.048	57.010	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	444	GLU	-1	-0.902	-0.955	60.092	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	445	GLU	-1	-0.905	-0.957	61.945	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	446	ASP	-1	-0.782	-0.859	61.595	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	447	TRP	0	-0.026	-0.035	56.518	0.000	0.000	0.000	0.000	0.000	0.000
76	A	448	ASN	0	0.005	-0.015	62.131	0.000	0.000	0.000	0.000	0.000	0.000
77	A	449	MET	0	-0.065	-0.018	65.474	0.001	0.001	0.000	0.000	0.000	0.000
78	A	450	LEU	0	-0.020	-0.019	61.296	0.000	0.000	0.000	0.000	0.000	0.000
79	A	451	GLU	-1	-0.926	-0.944	64.475	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	452	LYS	1	0.844	0.903	65.715	0.026	0.026	0.000	0.000	0.000	0.000
81	A	453	LEU	0	-0.027	0.007	67.004	0.000	0.000	0.000	0.000	0.000	0.000
82	A	454	SER	0	0.011	0.016	65.469	0.000	0.000	0.000	0.000	0.000	0.000
83	A	455	MET	0	-0.112	-0.059	67.584	0.000	0.000	0.000	0.000	0.000	0.000
84	A	456	ASP	-1	-0.880	-0.943	70.064	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	457	GLY	0	0.004	0.015	71.608	0.000	0.000	0.000	0.000	0.000	0.000
86	A	458	THR	0	-0.011	-0.042	71.501	0.001	0.001	0.000	0.000	0.000	0.000
87	A	459	GLU	-1	-0.889	-0.930	73.083	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	460	GLU	-1	-0.829	-0.909	76.348	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	461	PHE	0	0.028	0.022	71.191	0.001	0.001	0.000	0.000	0.000	0.000
90	A	462	LEU	0	0.022	0.006	74.198	0.001	0.001	0.000	0.000	0.000	0.000
91	A	463	LYS	1	0.734	0.844	76.704	0.025	0.025	0.000	0.000	0.000	0.000
92	A	464	GLU	-1	-0.853	-0.911	75.789	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	465	ALA	0	0.034	0.024	75.234	0.001	0.001	0.000	0.000	0.000	0.000
94	A	466	LEU	0	-0.019	-0.016	77.281	0.001	0.001	0.000	0.000	0.000	0.000
95	A	467	ALA	0	-0.044	0.002	80.267	0.001	0.001	0.000	0.000	0.000	0.000
96	A	468	PHE	0	-0.017	-0.011	82.493	0.000	0.000	0.000	0.000	0.000	0.000
97	A	469	ASP	-1	-0.960	-0.978	84.361	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	495	GLU	-1	-0.944	-0.975	111.640	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	496	THR	0	-0.061	-0.046	113.566	0.000	0.000	0.000	0.000	0.000	0.000
100	A	497	ASN	0	-0.033	-0.028	116.360	0.000	0.000	0.000	0.000	0.000	0.000
101	A	498	PHE	0	-0.001	0.007	120.223	0.000	0.000	0.000	0.000	0.000	0.000
102	A	499	GLN	0	0.026	0.014	122.215	0.000	0.000	0.000	0.000	0.000	0.000
103	A	500	PRO	0	-0.037	-0.019	126.045	0.000	0.000	0.000	0.000	0.000	0.000
104	A	501	GLU	-1	-0.894	-0.952	128.272	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	502	GLY	0	-0.029	0.002	130.695	0.000	0.000	0.000	0.000	0.000	0.000
106	A	503	ASP	-1	-0.947	-0.966	133.262	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	504	PHE	0	-0.039	-0.018	130.444	0.000	0.000	0.000	0.000	0.000	0.000
108	A	505	SER	0	-0.027	-0.026	131.938	0.000	0.000	0.000	0.000	0.000	0.000
109	A	506	LEU	0	-0.021	-0.009	128.518	0.000	0.000	0.000	0.000	0.000	0.000
110	A	507	SER	0	-0.027	-0.021	128.106	0.000	0.000	0.000	0.000	0.000	0.000
111	A	508	GLY	0	0.044	0.013	128.502	0.000	0.000	0.000	0.000	0.000	0.000
112	A	509	ASN	0	-0.009	-0.024	128.625	0.000	0.000	0.000	0.000	0.000	0.000
113	A	510	ILE	0	0.043	0.044	122.602	0.000	0.000	0.000	0.000	0.000	0.000
114	A	511	GLU	-1	-0.730	-0.840	125.115	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	512	GLN	0	-0.016	0.003	126.518	0.000	0.000	0.000	0.000	0.000	0.000
116	A	513	THR	0	-0.053	-0.033	126.193	0.000	0.000	0.000	0.000	0.000	0.000
117	A	514	ILE	0	0.021	0.015	121.509	0.000	0.000	0.000	0.000	0.000	0.000
118	A	515	SER	0	0.024	-0.004	125.125	0.000	0.000	0.000	0.000	0.000	0.000
119	A	516	LYS	1	0.888	0.937	127.603	0.009	0.009	0.000	0.000	0.000	0.000
120	A	517	ASN	0	-0.045	-0.006	125.203	0.000	0.000	0.000	0.000	0.000	0.000
121	A	518	LEU	0	0.040	0.018	122.236	0.000	0.000	0.000	0.000	0.000	0.000
122	A	519	VAL	0	0.019	0.012	126.220	0.000	0.000	0.000	0.000	0.000	0.000
123	A	520	SER	0	-0.083	-0.036	129.184	0.000	0.000	0.000	0.000	0.000	0.000
124	A	521	GLY	0	0.053	0.033	126.746	0.000	0.000	0.000	0.000	0.000	0.000
125	A	522	ASN	0	-0.053	-0.027	124.947	0.000	0.000	0.000	0.000	0.000	0.000
126	A	523	ILE	0	0.068	0.017	119.478	0.000	0.000	0.000	0.000	0.000	0.000
127	A	524	LYS	1	0.960	0.976	119.151	0.011	0.011	0.000	0.000	0.000	0.000
128	A	525	SER	0	-0.034	-0.021	119.695	0.000	0.000	0.000	0.000	0.000	0.000
129	A	526	ALA	0	0.026	0.016	121.912	0.000	0.000	0.000	0.000	0.000	0.000
130	A	527	VAL	0	0.028	0.029	115.377	0.000	0.000	0.000	0.000	0.000	0.000
131	A	528	LYS	1	0.762	0.872	117.700	0.011	0.011	0.000	0.000	0.000	0.000
132	A	529	ASN	0	0.037	-0.002	118.628	0.000	0.000	0.000	0.000	0.000	0.000
133	A	530	SER	0	-0.042	-0.023	117.869	0.000	0.000	0.000	0.000	0.000	0.000
134	A	531	LEU	0	-0.016	-0.015	112.596	0.000	0.000	0.000	0.000	0.000	0.000
135	A	532	GLU	-1	-0.856	-0.901	115.379	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	533	ASN	0	-0.043	-0.029	117.587	0.000	0.000	0.000	0.000	0.000	0.000
137	A	534	ASP	-1	-0.845	-0.911	113.098	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	535	LEU	0	0.010	0.016	115.832	0.000	0.000	0.000	0.000	0.000	0.000
139	A	536	MET	0	0.035	0.021	109.898	0.000	0.000	0.000	0.000	0.000	0.000
140	A	537	MET	0	0.003	0.006	112.234	0.000	0.000	0.000	0.000	0.000	0.000
141	A	538	GLU	-1	-0.799	-0.911	113.820	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	539	ALA	0	-0.019	-0.011	114.113	0.000	0.000	0.000	0.000	0.000	0.000
143	A	540	MET	0	-0.026	-0.015	109.249	0.000	0.000	0.000	0.000	0.000	0.000
144	A	541	VAL	0	0.019	0.020	112.857	0.000	0.000	0.000	0.000	0.000	0.000
145	A	542	ILE	0	0.003	-0.006	115.421	0.000	0.000	0.000	0.000	0.000	0.000
146	A	543	ALA	0	-0.019	-0.020	112.824	0.000	0.000	0.000	0.000	0.000	0.000
147	A	544	LEU	0	-0.039	-0.019	110.536	0.000	0.000	0.000	0.000	0.000	0.000
148	A	545	ASP	-1	-0.881	-0.929	113.438	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	546	SER	0	-0.076	-0.018	115.206	0.000	0.000	0.000	0.000	0.000	0.000
150	A	547	ASN	0	0.045	0.002	114.271	0.000	0.000	0.000	0.000	0.000	0.000
151	A	548	ASN	0	-0.052	-0.018	113.757	0.000	0.000	0.000	0.000	0.000	0.000
152	A	549	GLU	-1	-0.776	-0.889	108.056	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	550	ARG	1	0.908	0.946	109.268	0.014	0.014	0.000	0.000	0.000	0.000
154	A	551	LEU	0	-0.025	-0.003	111.175	0.000	0.000	0.000	0.000	0.000	0.000
155	A	552	LYS	1	0.844	0.908	109.989	0.013	0.013	0.000	0.000	0.000	0.000
156	A	553	GLU	-1	-0.887	-0.919	104.271	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	554	SER	0	0.000	-0.011	107.459	0.000	0.000	0.000	0.000	0.000	0.000
158	A	555	VAL	0	-0.010	-0.002	109.441	0.000	0.000	0.000	0.000	0.000	0.000
159	A	556	LYS	1	0.852	0.925	103.181	0.015	0.015	0.000	0.000	0.000	0.000
160	A	557	ASN	0	0.021	0.004	104.116	0.000	0.000	0.000	0.000	0.000	0.000
161	A	558	ALA	0	0.010	0.009	105.426	0.000	0.000	0.000	0.000	0.000	0.000
162	A	559	TYR	0	0.030	0.008	102.653	0.000	0.000	0.000	0.000	0.000	0.000
163	A	560	PHE	0	0.021	-0.004	101.077	0.000	0.000	0.000	0.000	0.000	0.000
164	A	561	ALA	0	-0.010	0.000	102.336	0.000	0.000	0.000	0.000	0.000	0.000
165	A	562	LYS	1	0.786	0.889	104.241	0.012	0.012	0.000	0.000	0.000	0.000
166	A	563	TYR	0	0.001	-0.011	103.421	0.000	0.000	0.000	0.000	0.000	0.000
167	A	564	GLY	0	0.065	0.039	99.694	0.000	0.000	0.000	0.000	0.000	0.000
168	A	565	SER	0	-0.042	-0.023	97.883	0.000	0.000	0.000	0.000	0.000	0.000
169	A	566	LYS	1	0.846	0.916	98.649	0.013	0.013	0.000	0.000	0.000	0.000
170	A	567	SER	0	0.028	0.014	98.492	0.000	0.000	0.000	0.000	0.000	0.000
171	A	568	SER	0	0.062	0.029	93.202	0.000	0.000	0.000	0.000	0.000	0.000
172	A	569	LEU	0	0.051	0.033	95.128	0.000	0.000	0.000	0.000	0.000	0.000
173	A	570	SER	0	0.002	0.005	96.861	0.000	0.000	0.000	0.000	0.000	0.000
174	A	571	ARG	1	0.845	0.893	90.477	0.018	0.018	0.000	0.000	0.000	0.000
175	A	572	ILE	0	0.008	0.010	91.065	0.000	0.000	0.000	0.000	0.000	0.000
176	A	573	LEU	0	-0.004	-0.012	94.605	0.000	0.000	0.000	0.000	0.000	0.000
177	A	574	TYR	0	-0.022	-0.010	95.438	0.000	0.000	0.000	0.000	0.000	0.000
178	A	575	SER	0	0.006	-0.001	92.718	0.000	0.000	0.000	0.000	0.000	0.000
179	A	576	ILE	0	0.026	0.013	92.365	0.000	0.000	0.000	0.000	0.000	0.000
180	A	577	SER	0	-0.028	-0.013	95.610	0.000	0.000	0.000	0.000	0.000	0.000
181	A	578	LYS	1	0.747	0.867	95.563	0.018	0.018	0.000	0.000	0.000	0.000
182	A	579	ARG	1	0.904	0.964	94.778	0.017	0.017	0.000	0.000	0.000	0.000
183	A	580	GLU	-1	-0.793	-0.893	91.468	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	581	VAL	0	0.039	0.004	86.455	0.000	0.000	0.000	0.000	0.000	0.000
185	A	582	ASP	-1	-0.800	-0.902	85.420	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	583	ASP	-1	-0.844	-0.876	86.702	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	584	LEU	0	0.003	-0.014	87.455	0.000	0.000	0.000	0.000	0.000	0.000
188	A	585	VAL	0	0.027	-0.001	81.768	0.000	0.000	0.000	0.000	0.000	0.000
189	A	586	GLU	-1	-0.832	-0.909	81.119	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	587	ASN	0	-0.078	-0.048	84.031	0.000	0.000	0.000	0.000	0.000	0.000
191	A	588	LEU	0	-0.052	-0.011	86.452	0.001	0.001	0.000	0.000	0.000	0.000
192	A	589	ASP	-1	-0.844	-0.905	83.427	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	590	VAL	0	0.078	0.036	77.753	0.000	0.000	0.000	0.000	0.000	0.000
194	A	591	SER	0	-0.007	-0.026	80.723	0.000	0.000	0.000	0.000	0.000	0.000
195	A	592	GLN	0	-0.065	-0.038	82.093	0.000	0.000	0.000	0.000	0.000	0.000
196	A	593	TRP	0	0.049	0.005	77.232	0.000	0.000	0.000	0.000	0.000	0.000
197	A	594	LYS	1	0.898	0.965	79.295	0.022	0.022	0.000	0.000	0.000	0.000
198	A	595	PHE	0	-0.020	-0.012	82.946	0.000	0.000	0.000	0.000	0.000	0.000
199	A	596	ILE	0	-0.011	0.008	82.974	0.000	0.000	0.000	0.000	0.000	0.000
200	A	597	SER	0	0.033	0.011	80.863	0.000	0.000	0.000	0.000	0.000	0.000
201	A	598	LYS	1	0.852	0.917	83.104	0.021	0.021	0.000	0.000	0.000	0.000
202	A	599	ALA	0	-0.010	-0.005	86.293	0.000	0.000	0.000	0.000	0.000	0.000
203	A	600	ILE	0	0.007	0.009	81.886	0.000	0.000	0.000	0.000	0.000	0.000
204	A	601	GLN	0	0.007	-0.008	82.598	0.000	0.000	0.000	0.000	0.000	0.000
205	A	602	ASN	0	-0.065	-0.029	85.968	0.000	0.000	0.000	0.000	0.000	0.000
206	A	603	LEU	0	-0.059	-0.011	88.985	0.000	0.000	0.000	0.000	0.000	0.000
207	A	604	TYR	0	0.039	0.026	85.894	0.000	0.000	0.000	0.000	0.000	0.000
208	A	605	PRO	0	0.042	0.033	86.450	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	606	ASN	0	-0.072	-0.055	87.512	0.000	0.000	0.000	0.000	0.000	0.000
210	A	607	ASP	-1	-0.867	-0.936	84.913	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	608	ILE	0	0.018	-0.008	78.979	0.000	0.000	0.000	0.000	0.000	0.000
212	A	609	ALA	0	0.009	0.019	80.354	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	610	GLN	0	-0.001	-0.006	80.826	0.000	0.000	0.000	0.000	0.000	0.000
214	A	611	ARG	1	0.835	0.918	81.533	0.025	0.025	0.000	0.000	0.000	0.000
215	A	612	ASN	0	-0.002	-0.012	76.380	0.001	0.001	0.000	0.000	0.000	0.000
216	A	613	GLU	-1	-0.888	-0.923	77.880	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	614	MET	0	-0.020	-0.013	78.812	0.000	0.000	0.000	0.000	0.000	0.000
218	A	615	MET	0	-0.031	0.003	77.675	0.001	0.001	0.000	0.000	0.000	0.000
219	A	616	ILE	0	-0.003	0.001	72.814	0.000	0.000	0.000	0.000	0.000	0.000
220	A	617	LYS	1	0.820	0.914	75.678	0.024	0.024	0.000	0.000	0.000	0.000
221	A	618	LEU	0	-0.007	-0.009	77.937	0.000	0.000	0.000	0.000	0.000	0.000
222	A	619	GLY	0	0.034	0.008	74.550	0.000	0.000	0.000	0.000	0.000	0.000
223	A	620	ASP	-1	-0.776	-0.864	71.981	-0.031	-0.031	0.000	0.000	0.000	0.000
224	A	621	ARG	1	0.829	0.935	73.622	0.022	0.022	0.000	0.000	0.000	0.000
225	A	622	MET	0	-0.040	-0.004	74.469	0.001	0.001	0.000	0.000	0.000	0.000
226	A	623	LYS	1	0.869	0.936	65.140	0.033	0.033	0.000	0.000	0.000	0.000
227	A	624	GLU	-1	-0.985	-0.995	70.802	-0.028	-0.028	0.000	0.000	0.000	0.000
228	A	625	ASN	0	-0.080	-0.044	72.411	0.001	0.001	0.000	0.000	0.000	0.000
229	A	626	GLY	0	0.007	0.013	70.773	0.001	0.001	0.000	0.000	0.000	0.000
230	A	627	HIS	0	-0.033	-0.013	71.104	0.000	0.000	0.000	0.000	0.000	0.000
231	A	628	ARG	1	0.762	0.826	62.492	0.035	0.035	0.000	0.000	0.000	0.000
232	A	629	GLN	0	0.096	0.061	65.730	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	630	ASP	-1	-0.813	-0.904	70.166	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	631	SER	0	-0.072	-0.056	70.304	0.000	0.000	0.000	0.000	0.000	0.000
235	A	632	LEU	0	0.009	-0.002	65.725	0.000	0.000	0.000	0.000	0.000	0.000
236	A	633	THR	0	-0.007	-0.001	69.848	0.000	0.000	0.000	0.000	0.000	0.000
237	A	634	LEU	0	-0.031	-0.017	72.805	0.000	0.000	0.000	0.000	0.000	0.000
238	A	635	TYR	0	-0.046	-0.060	68.958	0.000	0.000	0.000	0.000	0.000	0.000
239	A	636	LEU	0	0.003	0.002	69.360	0.000	0.000	0.000	0.000	0.000	0.000
240	A	637	ALA	0	-0.018	-0.012	71.664	0.000	0.000	0.000	0.000	0.000	0.000
241	A	638	ALA	0	-0.055	-0.025	74.149	0.000	0.000	0.000	0.000	0.000	0.000
242	A	639	GLY	0	-0.023	-0.012	72.038	0.000	0.000	0.000	0.000	0.000	0.000
243	A	640	SER	0	-0.040	-0.032	69.761	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	641	LEU	0	0.035	0.004	63.213	0.000	0.000	0.000	0.000	0.000	0.000
245	A	642	ASP	-1	-0.819	-0.895	64.966	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	643	LYS	1	0.806	0.916	65.113	0.032	0.032	0.000	0.000	0.000	0.000
247	A	644	VAL	0	0.038	0.023	63.947	0.000	0.000	0.000	0.000	0.000	0.000
248	A	645	ALA	0	0.013	0.013	61.068	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	646	SER	0	-0.040	-0.044	60.995	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	647	ILE	0	-0.034	-0.001	62.027	0.000	0.000	0.000	0.000	0.000	0.000
251	A	648	TRP	0	0.026	0.011	59.273	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	649	LEU	0	-0.052	-0.022	56.193	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	650	SER	0	-0.114	-0.067	57.347	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	651	GLU	-1	-0.752	-0.874	58.948	-0.036	-0.036	0.000	0.000	0.000	0.000
255	A	652	PHE	0	0.025	0.016	50.301	0.000	0.000	0.000	0.000	0.000	0.000
256	A	653	PRO	0	0.002	-0.006	52.795	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	654	ASP	-1	-0.883	-0.948	52.736	-0.041	-0.041	0.000	0.000	0.000	0.000
258	A	655	LEU	0	-0.037	-0.008	53.974	0.001	0.001	0.000	0.000	0.000	0.000
259	A	656	GLU	-1	-0.829	-0.938	47.154	-0.064	-0.064	0.000	0.000	0.000	0.000
260	A	657	ASP	-1	-0.841	-0.926	49.119	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	658	LYS	1	0.809	0.896	50.307	0.039	0.039	0.000	0.000	0.000	0.000
262	A	659	LEU	0	0.020	0.016	48.021	0.000	0.000	0.000	0.000	0.000	0.000
263	A	660	LYS	1	0.798	0.886	42.492	0.058	0.058	0.000	0.000	0.000	0.000
264	A	661	LYS	1	0.798	0.892	46.028	0.041	0.041	0.000	0.000	0.000	0.000
265	A	662	ASP	-1	-0.850	-0.896	48.288	-0.045	-0.045	0.000	0.000	0.000	0.000
266	A	663	ASN	0	-0.087	-0.063	43.507	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	664	LYS	1	0.834	0.941	42.433	0.051	0.051	0.000	0.000	0.000	0.000
268	A	665	THR	0	-0.055	-0.067	37.161	0.000	0.000	0.000	0.000	0.000	0.000
269	A	666	ILE	0	0.002	-0.018	39.597	0.002	0.002	0.000	0.000	0.000	0.000
270	A	667	TYR	0	0.033	0.021	38.503	0.000	0.000	0.000	0.000	0.000	0.000
271	A	668	GLU	-1	-0.811	-0.870	39.900	-0.073	-0.073	0.000	0.000	0.000	0.000
272	A	669	ALA	0	0.005	0.009	42.275	0.003	0.003	0.000	0.000	0.000	0.000
273	A	670	HIS	0	-0.005	0.003	43.436	0.000	0.000	0.000	0.000	0.000	0.000
274	A	671	SER	0	0.004	-0.002	42.702	0.000	0.000	0.000	0.000	0.000	0.000
275	A	672	GLU	-1	-0.877	-0.909	44.832	-0.056	-0.056	0.000	0.000	0.000	0.000
276	A	673	CYS	0	-0.030	0.005	47.408	0.003	0.003	0.000	0.000	0.000	0.000
277	A	674	MET	0	-0.002	0.010	47.699	0.003	0.003	0.000	0.000	0.000	0.000
278	A	675	THR	0	-0.080	-0.054	47.238	0.000	0.000	0.000	0.000	0.000	0.000
279	A	676	GLU	-1	-0.715	-0.808	49.914	-0.045	-0.045	0.000	0.000	0.000	0.000
280	A	677	PHE	0	0.052	0.022	52.895	0.002	0.002	0.000	0.000	0.000	0.000
281	A	678	ILE	0	-0.010	0.003	51.276	0.002	0.002	0.000	0.000	0.000	0.000
282	A	679	GLU	-1	-0.794	-0.872	52.387	-0.054	-0.054	0.000	0.000	0.000	0.000
283	A	680	ARG	1	0.802	0.869	55.361	0.045	0.045	0.000	0.000	0.000	0.000
284	A	681	PHE	0	0.013	-0.004	57.531	0.002	0.002	0.000	0.000	0.000	0.000
285	A	682	THR	0	-0.045	-0.044	56.344	0.001	0.001	0.000	0.000	0.000	0.000
286	A	683	VAL	0	-0.032	-0.019	58.771	0.001	0.001	0.000	0.000	0.000	0.000
287	A	684	PHE	0	0.054	0.020	61.211	0.002	0.002	0.000	0.000	0.000	0.000
288	A	685	SER	0	-0.027	-0.023	61.887	0.001	0.001	0.000	0.000	0.000	0.000
289	A	686	ASN	0	-0.068	-0.014	62.929	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	687	PHE	0	-0.015	-0.008	64.751	0.001	0.001	0.000	0.000	0.000	0.000
291	A	688	ILE	0	0.044	0.043	66.762	0.001	0.001	0.000	0.000	0.000	0.000
292	A	689	ASN	0	-0.009	0.001	68.938	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	690	GLY	0	0.022	0.008	67.036	0.000	0.000	0.000	0.000	0.000	0.000
294	A	691	SER	0	-0.033	-0.012	67.065	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	692	SER	0	-0.055	-0.037	66.915	0.000	0.000	0.000	0.000	0.000	0.000
296	A	693	THR	0	0.009	0.011	61.561	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	694	ILE	0	0.046	0.027	58.271	0.001	0.001	0.000	0.000	0.000	0.000
298	A	695	ASN	0	-0.015	-0.023	60.848	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	696	ASN	0	0.034	0.030	59.362	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	697	GLU	-1	-0.867	-0.948	56.992	-0.052	-0.052	0.000	0.000	0.000	0.000
301	A	698	GLN	0	0.025	0.012	54.568	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	699	LEU	0	0.001	0.008	54.473	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	700	ILE	0	-0.006	0.000	53.721	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	701	ALA	0	0.005	0.006	51.052	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	702	LYS	1	0.908	0.960	50.041	0.053	0.053	0.000	0.000	0.000	0.000
306	A	703	PHE	0	0.010	0.001	50.285	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	704	LEU	0	-0.007	-0.004	48.365	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	705	GLU	-1	-0.854	-0.935	45.789	-0.078	-0.078	0.000	0.000	0.000	0.000
309	A	706	PHE	0	0.027	0.020	45.453	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	707	ILE	0	0.007	0.019	45.936	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	708	ASN	0	-0.033	-0.017	41.921	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	709	LEU	0	0.023	0.025	41.658	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	710	THR	0	0.010	0.018	42.354	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	711	THR	0	-0.041	-0.027	41.712	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	712	SER	0	-0.106	-0.058	37.973	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	713	THR	0	-0.028	-0.036	38.167	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	714	GLY	0	-0.006	-0.002	40.303	0.001	0.001	0.000	0.000	0.000	0.000
318	A	715	ASN	0	-0.047	-0.012	40.812	0.001	0.001	0.000	0.000	0.000	0.000
319	A	716	PHE	0	0.037	-0.009	40.132	0.001	0.001	0.000	0.000	0.000	0.000
320	A	717	GLU	-1	-0.945	-0.937	45.858	-0.065	-0.065	0.000	0.000	0.000	0.000
321	A	718	LEU	0	0.037	0.009	48.216	0.002	0.002	0.000	0.000	0.000	0.000
322	A	719	ALA	0	-0.003	-0.005	46.396	0.002	0.002	0.000	0.000	0.000	0.000
323	A	720	THR	0	-0.021	-0.029	48.526	0.001	0.001	0.000	0.000	0.000	0.000
324	A	721	GLU	-1	-0.881	-0.928	50.867	-0.056	-0.056	0.000	0.000	0.000	0.000
325	A	722	PHE	0	0.013	-0.001	51.320	0.002	0.002	0.000	0.000	0.000	0.000
326	A	723	LEU	0	-0.015	0.003	48.338	0.001	0.001	0.000	0.000	0.000	0.000
327	A	724	ASN	0	-0.075	-0.058	52.740	0.001	0.001	0.000	0.000	0.000	0.000
328	A	725	SER	0	-0.084	-0.040	55.677	0.002	0.002	0.000	0.000	0.000	0.000
329	A	726	LEU	0	0.006	0.014	52.792	0.002	0.002	0.000	0.000	0.000	0.000
330	A	727	PRO	0	0.019	0.005	56.870	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	728	SER	0	-0.036	-0.029	56.624	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	729	ASP	-1	-0.925	-0.963	56.917	-0.054	-0.054	0.000	0.000	0.000	0.000
333	A	730	ASN	0	-0.002	0.008	52.944	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	731	GLU	-1	-0.833	-0.939	51.657	-0.072	-0.072	0.000	0.000	0.000	0.000
335	A	732	GLU	-1	-0.847	-0.904	48.779	-0.077	-0.077	0.000	0.000	0.000	0.000
336	A	733	VAL	0	0.029	0.010	49.376	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	734	LYS	1	0.843	0.929	51.382	0.069	0.069	0.000	0.000	0.000	0.000
338	A	735	THR	0	-0.051	-0.036	45.883	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	736	GLU	-1	-0.797	-0.884	44.789	-0.100	-0.100	0.000	0.000	0.000	0.000
340	A	737	LYS	1	0.887	0.959	47.372	0.061	0.061	0.000	0.000	0.000	0.000
341	A	738	ALA	0	-0.012	0.001	48.086	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	739	ARG	1	0.795	0.881	39.287	0.107	0.107	0.000	0.000	0.000	0.000
343	A	740	VAL	0	0.006	-0.005	43.930	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	741	LEU	0	0.029	0.042	45.679	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	742	ILE	0	-0.023	-0.018	42.518	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	743	ALA	0	-0.076	-0.026	41.136	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	744	SER	0	-0.056	-0.033	41.873	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	745	GLY	0	-0.073	-0.035	44.600	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:373:ALA)