FMO DATABASE

FMODB ID: MN6YZ

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	348
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4597145.166121
FMO2-HF: Nuclear repulsion	4459796.463864
FMO2-HF: Total energy	-137348.702257
FMO2-MP2: Total energy	-137749.473876

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.
-3.06	-1.192	-0.013	-0.948	-0.907	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 : 0.012 / 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	375	THR	0	-0.022	-0.027	3.848	-0.198	1.670	-0.013	-0.948	-0.907	0.004
4	A	376	TRP	0	-0.006	-0.002	6.239	0.174	0.174	0.000	0.000	0.000	0.000
5	A	377	TYR	0	-0.018	-0.031	9.829	0.140	0.140	0.000	0.000	0.000	0.000
6	A	378	GLY	0	0.002	0.008	10.345	-0.111	-0.111	0.000	0.000	0.000	0.000
7	A	379	GLU	-1	-0.882	-0.920	7.233	-2.837	-2.837	0.000	0.000	0.000	0.000
8	A	380	PRO	0	-0.001	-0.002	9.977	0.233	0.233	0.000	0.000	0.000	0.000
9	A	381	SER	0	0.008	-0.013	12.500	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	382	PRO	0	-0.002	0.004	15.228	0.045	0.045	0.000	0.000	0.000	0.000
11	A	383	ALA	0	0.006	0.002	18.153	0.045	0.045	0.000	0.000	0.000	0.000
12	A	384	ALA	0	0.013	0.006	19.904	0.033	0.033	0.000	0.000	0.000	0.000
13	A	385	HIS	0	-0.044	-0.015	22.988	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	386	TRP	0	0.033	0.016	26.236	0.010	0.010	0.000	0.000	0.000	0.000
15	A	387	ALA	0	-0.026	-0.023	29.599	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	388	PHE	0	0.030	-0.003	32.565	0.004	0.004	0.000	0.000	0.000	0.000
17	A	389	GLY	0	0.026	0.006	36.250	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	390	GLY	0	0.035	0.037	34.690	0.003	0.003	0.000	0.000	0.000	0.000
19	A	391	LYS	1	0.886	0.946	32.849	0.131	0.131	0.000	0.000	0.000	0.000
20	A	392	LEU	0	0.002	-0.001	25.754	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	393	VAL	0	-0.015	-0.005	26.316	0.004	0.004	0.000	0.000	0.000	0.000
22	A	394	GLN	0	-0.018	-0.008	22.199	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	395	ILE	0	0.006	0.010	19.518	0.024	0.024	0.000	0.000	0.000	0.000
24	A	396	THR	0	-0.048	-0.061	20.609	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	397	PRO	0	0.020	-0.005	17.780	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	398	ASP	-1	-0.824	-0.874	17.240	-0.313	-0.313	0.000	0.000	0.000	0.000
27	A	399	GLY	0	-0.056	-0.036	17.723	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	400	LYS	1	0.879	0.933	18.569	0.289	0.289	0.000	0.000	0.000	0.000
29	A	401	GLY	0	0.042	0.042	22.062	0.028	0.028	0.000	0.000	0.000	0.000
30	A	402	VAL	0	-0.012	-0.003	23.336	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	403	SER	0	-0.016	-0.014	25.884	0.025	0.025	0.000	0.000	0.000	0.000
32	A	404	ILE	0	-0.007	-0.005	27.500	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	405	THR	0	-0.019	0.001	29.154	0.013	0.013	0.000	0.000	0.000	0.000
34	A	406	ASN	0	0.045	0.017	31.651	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	407	PRO	0	-0.016	0.000	29.436	0.008	0.008	0.000	0.000	0.000	0.000
36	A	408	LYS	1	0.890	0.937	31.822	0.098	0.098	0.000	0.000	0.000	0.000
37	A	409	ILE	0	0.001	0.002	31.250	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	410	SER	0	0.019	0.010	34.296	0.006	0.006	0.000	0.000	0.000	0.000
39	A	411	GLY	0	0.010	0.003	36.283	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	412	LEU	0	-0.041	-0.008	36.663	0.003	0.003	0.000	0.000	0.000	0.000
41	A	413	GLU	-1	-0.891	-0.940	38.922	-0.080	-0.080	0.000	0.000	0.000	0.000
42	A	414	SER	0	0.018	0.008	41.642	0.002	0.002	0.000	0.000	0.000	0.000
43	A	415	ASN	0	0.035	0.010	43.876	0.004	0.004	0.000	0.000	0.000	0.000
44	A	416	THR	0	0.034	0.011	47.461	0.000	0.000	0.000	0.000	0.000	0.000
45	A	417	THR	0	0.013	0.009	49.432	0.001	0.001	0.000	0.000	0.000	0.000
46	A	418	LEU	0	0.040	0.025	50.936	0.002	0.002	0.000	0.000	0.000	0.000
47	A	419	SER	0	0.023	-0.012	50.034	0.000	0.000	0.000	0.000	0.000	0.000
48	A	420	GLU	-1	-0.927	-0.962	52.670	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	421	ALA	0	0.020	0.025	55.057	0.002	0.002	0.000	0.000	0.000	0.000
50	A	422	LEU	0	-0.017	0.026	54.462	0.002	0.002	0.000	0.000	0.000	0.000
51	A	423	LYS	1	0.848	0.929	53.890	0.055	0.055	0.000	0.000	0.000	0.000
52	A	424	THR	0	-0.092	-0.077	58.519	0.002	0.002	0.000	0.000	0.000	0.000
53	A	425	LYS	1	0.893	0.927	60.179	0.045	0.045	0.000	0.000	0.000	0.000
54	A	426	ASP	-1	-0.858	-0.924	61.010	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	427	PHE	0	-0.009	-0.029	58.447	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	428	LYS	1	0.906	0.978	60.488	0.033	0.033	0.000	0.000	0.000	0.000
57	A	429	PRO	0	-0.006	-0.008	56.884	0.000	0.000	0.000	0.000	0.000	0.000
58	A	430	LEU	0	0.014	0.001	54.621	0.000	0.000	0.000	0.000	0.000	0.000
59	A	431	ILE	0	0.011	0.014	56.666	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	432	ASN	0	0.005	0.008	57.660	0.001	0.001	0.000	0.000	0.000	0.000
61	A	433	GLN	0	-0.047	-0.023	51.179	0.000	0.000	0.000	0.000	0.000	0.000
62	A	434	ARG	1	0.827	0.900	49.451	0.055	0.055	0.000	0.000	0.000	0.000
63	A	435	LEU	0	0.046	0.035	55.596	0.000	0.000	0.000	0.000	0.000	0.000
64	A	436	VAL	0	-0.048	-0.024	54.884	0.001	0.001	0.000	0.000	0.000	0.000
65	A	437	LYS	1	0.832	0.917	48.501	0.050	0.050	0.000	0.000	0.000	0.000
66	A	438	VAL	0	0.026	0.046	53.339	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	439	ILE	0	-0.033	-0.026	51.907	0.000	0.000	0.000	0.000	0.000	0.000
68	A	440	ASP	-1	-0.859	-0.936	55.043	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	441	ASP	-1	-0.856	-0.940	57.699	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	442	VAL	0	0.000	0.005	61.086	0.000	0.000	0.000	0.000	0.000	0.000
71	A	443	ASN	0	-0.048	-0.040	56.647	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	444	GLU	-1	-0.896	-0.958	59.725	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	445	GLU	-1	-0.897	-0.949	61.211	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	446	ASP	-1	-0.834	-0.892	61.295	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	447	TRP	0	-0.013	-0.034	56.074	0.000	0.000	0.000	0.000	0.000	0.000
76	A	448	ASN	0	0.031	0.016	61.879	0.000	0.000	0.000	0.000	0.000	0.000
77	A	449	MET	0	-0.080	-0.033	65.007	0.001	0.001	0.000	0.000	0.000	0.000
78	A	450	LEU	0	-0.018	-0.026	61.338	0.000	0.000	0.000	0.000	0.000	0.000
79	A	451	GLU	-1	-0.907	-0.951	63.906	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	452	LYS	1	0.819	0.894	65.195	0.027	0.027	0.000	0.000	0.000	0.000
81	A	453	LEU	0	-0.024	0.009	66.756	0.000	0.000	0.000	0.000	0.000	0.000
82	A	454	SER	0	-0.007	0.010	65.158	0.000	0.000	0.000	0.000	0.000	0.000
83	A	455	MET	0	-0.143	-0.081	67.275	0.000	0.000	0.000	0.000	0.000	0.000
84	A	456	ASP	-1	-0.873	-0.934	69.981	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	457	GLY	0	0.012	0.022	71.297	0.000	0.000	0.000	0.000	0.000	0.000
86	A	458	THR	0	0.016	-0.020	71.163	0.001	0.001	0.000	0.000	0.000	0.000
87	A	459	GLU	-1	-0.906	-0.942	72.788	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	460	GLU	-1	-0.830	-0.917	76.039	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	461	PHE	0	0.019	0.025	71.178	0.001	0.001	0.000	0.000	0.000	0.000
90	A	462	LEU	0	0.017	-0.009	73.733	0.001	0.001	0.000	0.000	0.000	0.000
91	A	463	LYS	1	0.741	0.853	76.445	0.025	0.025	0.000	0.000	0.000	0.000
92	A	464	GLU	-1	-0.860	-0.915	75.404	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	465	ALA	0	0.024	0.023	75.259	0.001	0.001	0.000	0.000	0.000	0.000
94	A	466	LEU	0	-0.035	-0.014	77.321	0.000	0.000	0.000	0.000	0.000	0.000
95	A	467	ALA	0	-0.049	-0.011	80.136	0.001	0.001	0.000	0.000	0.000	0.000
96	A	468	PHE	0	-0.020	-0.025	82.574	0.000	0.000	0.000	0.000	0.000	0.000
97	A	469	ASP	-1	-0.925	-0.949	84.331	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	495	GLU	-1	-0.965	-0.987	111.400	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	496	THR	0	-0.035	-0.024	113.334	0.000	0.000	0.000	0.000	0.000	0.000
100	A	497	ASN	0	-0.033	-0.024	115.960	0.000	0.000	0.000	0.000	0.000	0.000
101	A	498	PHE	0	0.026	0.019	119.795	0.000	0.000	0.000	0.000	0.000	0.000
102	A	499	GLN	0	-0.001	-0.006	122.014	0.000	0.000	0.000	0.000	0.000	0.000
103	A	500	PRO	0	-0.038	-0.020	125.785	0.000	0.000	0.000	0.000	0.000	0.000
104	A	501	GLU	-1	-0.903	-0.963	127.855	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	502	GLY	0	-0.044	-0.006	130.408	0.000	0.000	0.000	0.000	0.000	0.000
106	A	503	ASP	-1	-0.948	-0.965	132.888	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	504	PHE	0	-0.020	-0.008	129.778	0.000	0.000	0.000	0.000	0.000	0.000
108	A	505	SER	0	-0.031	-0.026	131.164	0.000	0.000	0.000	0.000	0.000	0.000
109	A	506	LEU	0	-0.016	-0.006	128.372	0.000	0.000	0.000	0.000	0.000	0.000
110	A	507	SER	0	-0.020	0.011	128.171	0.000	0.000	0.000	0.000	0.000	0.000
111	A	508	GLY	0	0.063	0.020	128.014	0.000	0.000	0.000	0.000	0.000	0.000
112	A	509	ASN	0	-0.014	-0.032	128.282	0.000	0.000	0.000	0.000	0.000	0.000
113	A	510	ILE	0	0.036	0.039	122.055	0.000	0.000	0.000	0.000	0.000	0.000
114	A	511	GLU	-1	-0.759	-0.878	124.693	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	512	GLN	0	0.002	0.008	126.046	0.000	0.000	0.000	0.000	0.000	0.000
116	A	513	THR	0	-0.077	-0.042	126.038	0.000	0.000	0.000	0.000	0.000	0.000
117	A	514	ILE	0	0.042	0.021	121.247	0.000	0.000	0.000	0.000	0.000	0.000
118	A	515	SER	0	-0.001	-0.020	124.977	0.000	0.000	0.000	0.000	0.000	0.000
119	A	516	LYS	1	0.886	0.944	127.317	0.009	0.009	0.000	0.000	0.000	0.000
120	A	517	ASN	0	-0.034	-0.005	124.803	0.000	0.000	0.000	0.000	0.000	0.000
121	A	518	LEU	0	0.037	0.025	121.958	0.000	0.000	0.000	0.000	0.000	0.000
122	A	519	VAL	0	0.106	0.057	125.857	0.000	0.000	0.000	0.000	0.000	0.000
123	A	520	SER	0	-0.131	-0.047	129.096	0.000	0.000	0.000	0.000	0.000	0.000
124	A	521	GLY	0	0.036	0.003	126.530	0.000	0.000	0.000	0.000	0.000	0.000
125	A	522	ASN	0	-0.089	-0.050	124.547	0.000	0.000	0.000	0.000	0.000	0.000
126	A	523	ILE	0	0.071	0.018	119.144	0.000	0.000	0.000	0.000	0.000	0.000
127	A	524	LYS	1	0.957	0.976	119.035	0.011	0.011	0.000	0.000	0.000	0.000
128	A	525	SER	0	-0.001	-0.005	119.309	0.000	0.000	0.000	0.000	0.000	0.000
129	A	526	ALA	0	0.004	0.015	121.229	0.000	0.000	0.000	0.000	0.000	0.000
130	A	527	VAL	0	0.033	0.030	114.882	0.000	0.000	0.000	0.000	0.000	0.000
131	A	528	LYS	1	0.774	0.891	117.117	0.011	0.011	0.000	0.000	0.000	0.000
132	A	529	ASN	0	0.020	-0.023	118.265	0.000	0.000	0.000	0.000	0.000	0.000
133	A	530	SER	0	-0.042	-0.012	117.430	0.000	0.000	0.000	0.000	0.000	0.000
134	A	531	LEU	0	0.071	0.020	112.097	0.000	0.000	0.000	0.000	0.000	0.000
135	A	532	GLU	-1	-0.921	-0.919	115.015	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	533	ASN	0	-0.043	-0.058	116.656	0.000	0.000	0.000	0.000	0.000	0.000
137	A	534	ASP	-1	-0.858	-0.899	112.689	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	535	LEU	0	-0.015	-0.003	115.558	0.000	0.000	0.000	0.000	0.000	0.000
139	A	536	MET	0	0.035	0.010	109.220	0.000	0.000	0.000	0.000	0.000	0.000
140	A	537	MET	0	0.004	0.002	111.718	0.000	0.000	0.000	0.000	0.000	0.000
141	A	538	GLU	-1	-0.790	-0.906	113.297	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	539	ALA	0	-0.019	-0.004	113.753	0.000	0.000	0.000	0.000	0.000	0.000
143	A	540	MET	0	-0.033	-0.025	108.837	0.000	0.000	0.000	0.000	0.000	0.000
144	A	541	VAL	0	0.028	0.019	112.626	0.000	0.000	0.000	0.000	0.000	0.000
145	A	542	ILE	0	-0.002	0.001	115.094	0.000	0.000	0.000	0.000	0.000	0.000
146	A	543	ALA	0	-0.027	-0.015	112.827	0.000	0.000	0.000	0.000	0.000	0.000
147	A	544	LEU	0	-0.099	-0.038	110.208	0.000	0.000	0.000	0.000	0.000	0.000
148	A	545	ASP	-1	-0.886	-0.947	113.279	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	546	SER	0	-0.082	-0.023	115.534	0.000	0.000	0.000	0.000	0.000	0.000
150	A	547	ASN	0	0.006	-0.010	113.676	0.000	0.000	0.000	0.000	0.000	0.000
151	A	548	ASN	0	-0.024	-0.024	112.682	0.000	0.000	0.000	0.000	0.000	0.000
152	A	549	GLU	-1	-0.818	-0.897	106.866	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	550	ARG	1	1.031	0.998	109.464	0.015	0.015	0.000	0.000	0.000	0.000
154	A	551	LEU	0	-0.017	0.009	110.757	0.000	0.000	0.000	0.000	0.000	0.000
155	A	552	LYS	1	0.867	0.927	109.634	0.013	0.013	0.000	0.000	0.000	0.000
156	A	553	GLU	-1	-0.897	-0.938	104.082	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	554	SER	0	-0.040	-0.024	107.364	0.000	0.000	0.000	0.000	0.000	0.000
158	A	555	VAL	0	-0.008	-0.003	109.454	0.000	0.000	0.000	0.000	0.000	0.000
159	A	556	LYS	1	0.892	0.949	102.631	0.016	0.016	0.000	0.000	0.000	0.000
160	A	557	ASN	0	0.016	-0.002	104.157	0.000	0.000	0.000	0.000	0.000	0.000
161	A	558	ALA	0	0.026	0.020	105.245	0.000	0.000	0.000	0.000	0.000	0.000
162	A	559	TYR	0	0.008	0.000	102.200	0.000	0.000	0.000	0.000	0.000	0.000
163	A	560	PHE	0	0.006	-0.020	100.451	0.000	0.000	0.000	0.000	0.000	0.000
164	A	561	ALA	0	-0.007	0.015	101.960	0.000	0.000	0.000	0.000	0.000	0.000
165	A	562	LYS	1	0.809	0.905	103.804	0.012	0.012	0.000	0.000	0.000	0.000
166	A	563	TYR	0	0.017	-0.004	102.845	0.000	0.000	0.000	0.000	0.000	0.000
167	A	564	GLY	0	0.049	0.035	99.125	0.000	0.000	0.000	0.000	0.000	0.000
168	A	565	SER	0	-0.005	-0.003	97.283	0.000	0.000	0.000	0.000	0.000	0.000
169	A	566	LYS	1	0.836	0.911	97.907	0.013	0.013	0.000	0.000	0.000	0.000
170	A	567	SER	0	0.035	0.006	98.046	0.000	0.000	0.000	0.000	0.000	0.000
171	A	568	SER	0	0.064	0.028	92.745	0.000	0.000	0.000	0.000	0.000	0.000
172	A	569	LEU	0	0.055	0.035	94.661	0.000	0.000	0.000	0.000	0.000	0.000
173	A	570	SER	0	-0.012	-0.002	96.429	0.000	0.000	0.000	0.000	0.000	0.000
174	A	571	ARG	1	0.845	0.879	89.901	0.018	0.018	0.000	0.000	0.000	0.000
175	A	572	ILE	0	0.006	0.009	90.525	0.000	0.000	0.000	0.000	0.000	0.000
176	A	573	LEU	0	-0.004	-0.006	94.242	0.000	0.000	0.000	0.000	0.000	0.000
177	A	574	TYR	0	-0.037	-0.019	95.285	0.000	0.000	0.000	0.000	0.000	0.000
178	A	575	SER	0	0.014	0.002	92.194	0.000	0.000	0.000	0.000	0.000	0.000
179	A	576	ILE	0	0.017	0.015	91.953	0.000	0.000	0.000	0.000	0.000	0.000
180	A	577	SER	0	-0.036	-0.016	95.140	0.000	0.000	0.000	0.000	0.000	0.000
181	A	578	LYS	1	0.760	0.883	95.389	0.018	0.018	0.000	0.000	0.000	0.000
182	A	579	ARG	1	0.922	0.953	94.300	0.017	0.017	0.000	0.000	0.000	0.000
183	A	580	GLU	-1	-0.793	-0.896	91.022	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	581	VAL	0	0.025	-0.001	86.126	0.000	0.000	0.000	0.000	0.000	0.000
185	A	582	ASP	-1	-0.854	-0.937	85.416	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	583	ASP	-1	-0.817	-0.856	86.334	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	584	LEU	0	0.013	-0.006	87.102	0.000	0.000	0.000	0.000	0.000	0.000
188	A	585	VAL	0	0.022	-0.010	81.508	0.000	0.000	0.000	0.000	0.000	0.000
189	A	586	GLU	-1	-0.860	-0.914	81.006	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	587	ASN	0	-0.075	-0.050	83.442	0.000	0.000	0.000	0.000	0.000	0.000
191	A	588	LEU	0	-0.082	-0.026	85.701	0.001	0.001	0.000	0.000	0.000	0.000
192	A	589	ASP	-1	-0.842	-0.902	83.056	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	590	VAL	0	0.096	0.041	77.571	0.000	0.000	0.000	0.000	0.000	0.000
194	A	591	SER	0	-0.014	-0.033	80.712	0.000	0.000	0.000	0.000	0.000	0.000
195	A	592	GLN	0	-0.087	-0.046	81.889	0.000	0.000	0.000	0.000	0.000	0.000
196	A	593	TRP	0	0.109	0.036	76.815	0.000	0.000	0.000	0.000	0.000	0.000
197	A	594	LYS	1	0.896	0.957	79.056	0.023	0.023	0.000	0.000	0.000	0.000
198	A	595	PHE	0	-0.053	-0.027	82.462	0.000	0.000	0.000	0.000	0.000	0.000
199	A	596	ILE	0	-0.020	-0.003	82.775	0.000	0.000	0.000	0.000	0.000	0.000
200	A	597	SER	0	0.022	0.016	80.612	0.000	0.000	0.000	0.000	0.000	0.000
201	A	598	LYS	1	0.890	0.934	82.871	0.022	0.022	0.000	0.000	0.000	0.000
202	A	599	ALA	0	0.009	-0.002	85.912	0.000	0.000	0.000	0.000	0.000	0.000
203	A	600	ILE	0	-0.010	0.010	81.742	0.000	0.000	0.000	0.000	0.000	0.000
204	A	601	GLN	0	-0.010	-0.017	81.804	0.000	0.000	0.000	0.000	0.000	0.000
205	A	602	ASN	0	-0.059	-0.022	85.573	0.000	0.000	0.000	0.000	0.000	0.000
206	A	603	LEU	0	-0.048	0.002	88.786	0.000	0.000	0.000	0.000	0.000	0.000
207	A	604	TYR	0	0.038	0.023	85.762	0.000	0.000	0.000	0.000	0.000	0.000
208	A	605	PRO	0	0.057	0.039	86.188	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	606	ASN	0	-0.081	-0.057	87.046	0.000	0.000	0.000	0.000	0.000	0.000
210	A	607	ASP	-1	-0.876	-0.955	84.984	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	608	ILE	0	0.010	-0.003	78.756	0.000	0.000	0.000	0.000	0.000	0.000
212	A	609	ALA	0	0.019	0.020	79.879	0.000	0.000	0.000	0.000	0.000	0.000
213	A	610	GLN	0	0.023	0.020	80.360	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	611	ARG	1	0.815	0.908	81.167	0.025	0.025	0.000	0.000	0.000	0.000
215	A	612	ASN	0	0.017	-0.014	76.006	0.001	0.001	0.000	0.000	0.000	0.000
216	A	613	GLU	-1	-0.867	-0.893	77.478	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	614	MET	0	-0.014	-0.008	78.453	0.000	0.000	0.000	0.000	0.000	0.000
218	A	615	MET	0	-0.021	0.001	77.474	0.000	0.000	0.000	0.000	0.000	0.000
219	A	616	ILE	0	-0.006	-0.004	72.553	0.000	0.000	0.000	0.000	0.000	0.000
220	A	617	LYS	1	0.860	0.919	75.199	0.024	0.024	0.000	0.000	0.000	0.000
221	A	618	LEU	0	-0.018	-0.009	77.389	0.000	0.000	0.000	0.000	0.000	0.000
222	A	619	GLY	0	0.027	0.000	74.092	0.000	0.000	0.000	0.000	0.000	0.000
223	A	620	ASP	-1	-0.777	-0.856	71.802	-0.032	-0.032	0.000	0.000	0.000	0.000
224	A	621	ARG	1	0.854	0.957	73.294	0.023	0.023	0.000	0.000	0.000	0.000
225	A	622	MET	0	-0.024	0.009	74.089	0.001	0.001	0.000	0.000	0.000	0.000
226	A	623	LYS	1	0.976	0.996	65.186	0.034	0.034	0.000	0.000	0.000	0.000
227	A	624	GLU	-1	-1.043	-1.016	70.408	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	625	ASN	0	-0.066	-0.056	72.008	0.001	0.001	0.000	0.000	0.000	0.000
229	A	626	GLY	0	-0.004	0.007	70.703	0.001	0.001	0.000	0.000	0.000	0.000
230	A	627	HIS	0	-0.052	-0.014	71.274	0.000	0.000	0.000	0.000	0.000	0.000
231	A	628	ARG	1	0.749	0.804	62.131	0.036	0.036	0.000	0.000	0.000	0.000
232	A	629	GLN	0	0.097	0.065	65.708	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	630	ASP	-1	-0.842	-0.930	69.600	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	631	SER	0	-0.089	-0.061	70.032	0.000	0.000	0.000	0.000	0.000	0.000
235	A	632	LEU	0	0.034	0.011	65.575	0.000	0.000	0.000	0.000	0.000	0.000
236	A	633	THR	0	0.003	0.020	69.800	0.000	0.000	0.000	0.000	0.000	0.000
237	A	634	LEU	0	-0.007	-0.009	72.614	0.000	0.000	0.000	0.000	0.000	0.000
238	A	635	TYR	0	-0.017	-0.038	68.788	0.000	0.000	0.000	0.000	0.000	0.000
239	A	636	LEU	0	-0.008	-0.011	68.888	0.000	0.000	0.000	0.000	0.000	0.000
240	A	637	ALA	0	-0.019	-0.011	71.338	0.000	0.000	0.000	0.000	0.000	0.000
241	A	638	ALA	0	-0.084	-0.036	74.036	0.001	0.001	0.000	0.000	0.000	0.000
242	A	639	GLY	0	-0.030	-0.020	71.650	0.000	0.000	0.000	0.000	0.000	0.000
243	A	640	SER	0	-0.023	-0.011	69.748	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	641	LEU	0	0.016	0.002	63.058	0.000	0.000	0.000	0.000	0.000	0.000
245	A	642	ASP	-1	-0.833	-0.920	64.887	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	643	LYS	1	0.812	0.907	65.054	0.032	0.032	0.000	0.000	0.000	0.000
247	A	644	VAL	0	0.034	0.021	63.664	0.000	0.000	0.000	0.000	0.000	0.000
248	A	645	ALA	0	0.000	0.011	61.009	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	646	SER	0	-0.025	-0.039	61.052	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	647	ILE	0	-0.039	0.002	61.793	0.000	0.000	0.000	0.000	0.000	0.000
251	A	648	TRP	0	0.039	0.012	58.989	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	649	LEU	0	-0.064	-0.020	56.043	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	650	SER	0	-0.124	-0.067	57.014	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	651	GLU	-1	-0.785	-0.888	58.223	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	652	PHE	0	0.008	0.004	49.748	0.000	0.000	0.000	0.000	0.000	0.000
256	A	653	PRO	0	0.015	-0.002	52.222	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	654	ASP	-1	-0.883	-0.941	52.275	-0.043	-0.043	0.000	0.000	0.000	0.000
258	A	655	LEU	0	-0.041	-0.012	53.464	0.000	0.000	0.000	0.000	0.000	0.000
259	A	656	GLU	-1	-0.851	-0.951	46.845	-0.067	-0.067	0.000	0.000	0.000	0.000
260	A	657	ASP	-1	-0.875	-0.945	48.622	-0.051	-0.051	0.000	0.000	0.000	0.000
261	A	658	LYS	1	0.818	0.899	49.748	0.039	0.039	0.000	0.000	0.000	0.000
262	A	659	LEU	0	0.032	0.027	47.505	0.000	0.000	0.000	0.000	0.000	0.000
263	A	660	LYS	1	0.837	0.926	41.508	0.065	0.065	0.000	0.000	0.000	0.000
264	A	661	LYS	1	0.834	0.894	45.329	0.044	0.044	0.000	0.000	0.000	0.000
265	A	662	ASP	-1	-0.933	-0.939	47.455	-0.045	-0.045	0.000	0.000	0.000	0.000
266	A	663	ASN	0	-0.109	-0.067	43.089	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	664	LYS	1	0.946	1.000	42.003	0.055	0.055	0.000	0.000	0.000	0.000
268	A	665	THR	0	-0.071	-0.074	36.754	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	666	ILE	0	-0.002	-0.020	39.308	0.002	0.002	0.000	0.000	0.000	0.000
270	A	667	TYR	0	0.036	0.020	38.145	0.000	0.000	0.000	0.000	0.000	0.000
271	A	668	GLU	-1	-0.806	-0.873	39.312	-0.077	-0.077	0.000	0.000	0.000	0.000
272	A	669	ALA	0	-0.008	0.002	41.668	0.003	0.003	0.000	0.000	0.000	0.000
273	A	670	HIS	0	0.000	0.011	42.826	0.000	0.000	0.000	0.000	0.000	0.000
274	A	671	SER	0	0.010	-0.006	42.194	0.001	0.001	0.000	0.000	0.000	0.000
275	A	672	GLU	-1	-0.884	-0.918	44.314	-0.057	-0.057	0.000	0.000	0.000	0.000
276	A	673	CYS	0	-0.027	0.002	46.697	0.003	0.003	0.000	0.000	0.000	0.000
277	A	674	MET	0	-0.007	0.006	47.263	0.003	0.003	0.000	0.000	0.000	0.000
278	A	675	THR	0	-0.086	-0.051	47.036	0.000	0.000	0.000	0.000	0.000	0.000
279	A	676	GLU	-1	-0.725	-0.807	49.586	-0.046	-0.046	0.000	0.000	0.000	0.000
280	A	677	PHE	0	0.039	0.013	52.423	0.002	0.002	0.000	0.000	0.000	0.000
281	A	678	ILE	0	0.020	0.015	51.049	0.002	0.002	0.000	0.000	0.000	0.000
282	A	679	GLU	-1	-0.802	-0.889	51.799	-0.055	-0.055	0.000	0.000	0.000	0.000
283	A	680	ARG	1	0.852	0.911	55.089	0.047	0.047	0.000	0.000	0.000	0.000
284	A	681	PHE	0	0.001	-0.016	57.134	0.002	0.002	0.000	0.000	0.000	0.000
285	A	682	THR	0	-0.060	-0.041	56.116	0.001	0.001	0.000	0.000	0.000	0.000
286	A	683	VAL	0	-0.018	-0.021	58.615	0.001	0.001	0.000	0.000	0.000	0.000
287	A	684	PHE	0	0.053	0.022	60.991	0.002	0.002	0.000	0.000	0.000	0.000
288	A	685	SER	0	-0.007	-0.009	61.713	0.001	0.001	0.000	0.000	0.000	0.000
289	A	686	ASN	0	-0.070	-0.016	62.537	0.000	0.000	0.000	0.000	0.000	0.000
290	A	687	PHE	0	-0.015	-0.012	64.455	0.001	0.001	0.000	0.000	0.000	0.000
291	A	688	ILE	0	0.000	0.024	66.464	0.001	0.001	0.000	0.000	0.000	0.000
292	A	689	ASN	0	-0.019	-0.012	68.576	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	690	GLY	0	0.020	0.013	66.750	0.000	0.000	0.000	0.000	0.000	0.000
294	A	691	SER	0	-0.058	-0.050	66.802	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	692	SER	0	-0.032	-0.006	66.838	0.000	0.000	0.000	0.000	0.000	0.000
296	A	693	THR	0	0.014	0.012	61.351	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	694	ILE	0	0.052	0.027	58.354	0.001	0.001	0.000	0.000	0.000	0.000
298	A	695	ASN	0	-0.028	-0.016	60.866	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	696	ASN	0	0.028	0.023	59.158	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	697	GLU	-1	-0.866	-0.943	56.766	-0.054	-0.054	0.000	0.000	0.000	0.000
301	A	698	GLN	0	0.049	0.023	54.312	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	699	LEU	0	0.010	0.010	54.194	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	700	ILE	0	0.019	0.009	53.554	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	701	ALA	0	-0.006	0.009	50.980	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	702	LYS	1	0.913	0.951	49.895	0.055	0.055	0.000	0.000	0.000	0.000
306	A	703	PHE	0	0.011	-0.002	50.168	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	704	LEU	0	-0.033	-0.023	48.104	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	705	GLU	-1	-0.862	-0.944	45.784	-0.079	-0.079	0.000	0.000	0.000	0.000
309	A	706	PHE	0	0.031	0.019	45.223	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	707	ILE	0	0.012	0.025	45.804	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	708	ASN	0	-0.065	-0.037	41.744	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	709	LEU	0	0.023	0.030	41.132	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	710	THR	0	0.018	0.013	42.147	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	711	THR	0	0.007	-0.002	41.556	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	712	SER	0	-0.129	-0.040	37.641	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	713	THR	0	-0.013	-0.041	37.959	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	714	GLY	0	-0.048	-0.029	40.361	0.000	0.000	0.000	0.000	0.000	0.000
318	A	715	ASN	0	-0.048	-0.012	40.899	0.002	0.002	0.000	0.000	0.000	0.000
319	A	716	PHE	0	0.024	-0.017	39.913	0.000	0.000	0.000	0.000	0.000	0.000
320	A	717	GLU	-1	-0.938	-0.952	45.782	-0.066	-0.066	0.000	0.000	0.000	0.000
321	A	718	LEU	0	0.036	0.023	48.151	0.003	0.003	0.000	0.000	0.000	0.000
322	A	719	ALA	0	0.004	-0.001	46.320	0.002	0.002	0.000	0.000	0.000	0.000
323	A	720	THR	0	-0.007	-0.028	48.473	0.001	0.001	0.000	0.000	0.000	0.000
324	A	721	GLU	-1	-0.943	-0.957	50.833	-0.057	-0.057	0.000	0.000	0.000	0.000
325	A	722	PHE	0	0.009	-0.004	51.421	0.002	0.002	0.000	0.000	0.000	0.000
326	A	723	LEU	0	-0.014	0.013	48.082	0.001	0.001	0.000	0.000	0.000	0.000
327	A	724	ASN	0	-0.045	-0.047	52.526	0.001	0.001	0.000	0.000	0.000	0.000
328	A	725	SER	0	-0.078	-0.034	55.613	0.002	0.002	0.000	0.000	0.000	0.000
329	A	726	LEU	0	-0.008	0.003	52.397	0.001	0.001	0.000	0.000	0.000	0.000
330	A	727	PRO	0	0.064	0.030	56.550	0.000	0.000	0.000	0.000	0.000	0.000
331	A	728	SER	0	-0.056	-0.029	56.434	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	729	ASP	-1	-0.925	-0.972	57.423	-0.053	-0.053	0.000	0.000	0.000	0.000
333	A	730	ASN	0	0.007	0.008	52.788	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	731	GLU	-1	-0.869	-0.952	51.403	-0.072	-0.072	0.000	0.000	0.000	0.000
335	A	732	GLU	-1	-0.894	-0.928	47.913	-0.081	-0.081	0.000	0.000	0.000	0.000
336	A	733	VAL	0	0.022	0.000	48.914	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	734	LYS	1	0.911	0.962	51.142	0.069	0.069	0.000	0.000	0.000	0.000
338	A	735	THR	0	-0.084	-0.062	45.434	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	736	GLU	-1	-0.788	-0.881	44.143	-0.103	-0.103	0.000	0.000	0.000	0.000
340	A	737	LYS	1	0.892	0.971	47.030	0.062	0.062	0.000	0.000	0.000	0.000
341	A	738	ALA	0	-0.031	-0.010	47.531	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	739	ARG	1	0.838	0.910	38.587	0.112	0.112	0.000	0.000	0.000	0.000
343	A	740	VAL	0	0.028	0.010	43.856	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	741	LEU	0	0.031	0.042	45.295	0.000	0.000	0.000	0.000	0.000	0.000
345	A	742	ILE	0	-0.034	-0.012	42.391	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	743	ALA	0	-0.082	-0.027	41.131	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	744	SER	0	-0.051	-0.029	41.919	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	745	GLY	0	-0.085	-0.050	44.296	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)