FMO DATABASE

FMODB ID: 5JVVZ

Calculation Name: 2PKF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PKF

Chain ID: A

ChEMBL ID:

UniProt ID: P9WID5

Base Structure: X-ray

Registration Date: 2023-09-23

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	332
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4691365.816244
FMO2-HF: Nuclear repulsion	4566383.206625
FMO2-HF: Total energy	-124982.609618
FMO2-MP2: Total energy	-125346.408423

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:-7:GLU)

Summations of interaction energy for fragment #1(A:-7:GLU)

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.
134.885	144.525	4.585	-5.985	-8.239	-0.004

Interaction energy analysis for fragmet #1(A:-7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.988 / q_NPA : -1.007

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	-5	LEU	0	-0.028	-0.001	2.430	-4.786	0.571	1.989	-2.872	-4.474	0.022
4	A	-4	TYR	0	-0.124	-0.066	4.480	-3.751	-3.577	-0.001	-0.021	-0.152	0.000
5	A	-3	PHE	0	-0.092	-0.055	7.546	-3.253	-3.253	0.000	0.000	0.000	0.000
6	A	-2	GLN	0	-0.031	0.001	4.168	-4.847	-4.746	-0.001	-0.009	-0.091	0.000
7	A	-1	SER	0	-0.036	-0.011	8.740	-2.880	-2.880	0.000	0.000	0.000	0.000
8	A	0	HIS	1	0.902	0.927	11.790	-18.651	-18.651	0.000	0.000	0.000	0.000
9	A	1	MET	0	-0.011	0.005	14.421	-0.497	-0.497	0.000	0.000	0.000	0.000
10	A	2	THR	0	0.045	0.018	13.338	-1.091	-1.091	0.000	0.000	0.000	0.000
11	A	3	ILE	0	0.037	0.018	15.613	0.816	0.816	0.000	0.000	0.000	0.000
12	A	4	ALA	0	0.019	0.008	14.077	-0.096	-0.096	0.000	0.000	0.000	0.000
13	A	5	VAL	0	-0.025	-0.012	16.213	-0.602	-0.602	0.000	0.000	0.000	0.000
14	A	6	THR	0	-0.012	-0.014	17.309	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	7	GLY	0	0.005	-0.023	19.998	-0.526	-0.526	0.000	0.000	0.000	0.000
16	A	8	SER	0	-0.007	-0.029	23.534	0.094	0.094	0.000	0.000	0.000	0.000
17	A	9	ILE	0	-0.060	-0.012	21.666	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	10	ALA	0	-0.031	-0.034	26.360	-0.078	-0.078	0.000	0.000	0.000	0.000
19	A	11	THR	0	0.005	-0.007	29.863	0.138	0.138	0.000	0.000	0.000	0.000
20	A	12	ASP	-1	-0.886	-0.947	32.910	8.917	8.917	0.000	0.000	0.000	0.000
21	A	13	HIS	0	-0.034	-0.005	36.052	0.092	0.092	0.000	0.000	0.000	0.000
22	A	14	LEU	0	0.037	0.018	39.457	-0.106	-0.106	0.000	0.000	0.000	0.000
23	A	15	MET	0	-0.017	-0.006	42.644	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	16	ARG	1	0.807	0.883	46.095	-6.133	-6.133	0.000	0.000	0.000	0.000
25	A	17	PHE	0	0.015	-0.011	49.754	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	18	PRO	0	-0.006	0.009	52.968	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	19	GLY	0	0.024	0.026	56.224	-0.109	-0.109	0.000	0.000	0.000	0.000
28	A	20	ARG	1	0.836	0.890	57.000	-5.165	-5.165	0.000	0.000	0.000	0.000
29	A	21	PHE	0	0.018	-0.008	50.537	-0.064	-0.064	0.000	0.000	0.000	0.000
30	A	22	SER	0	-0.017	-0.022	56.034	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	23	GLU	-1	-0.950	-0.969	59.128	5.094	5.094	0.000	0.000	0.000	0.000
32	A	24	GLN	0	-0.003	-0.016	56.936	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	25	LEU	0	-0.001	-0.016	54.638	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	26	LEU	0	-0.035	-0.007	58.873	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	27	PRO	0	-0.041	-0.012	62.134	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	28	GLU	-1	-0.790	-0.881	57.234	5.499	5.499	0.000	0.000	0.000	0.000
37	A	29	HIS	1	0.852	0.932	58.999	-5.368	-5.368	0.000	0.000	0.000	0.000
38	A	30	LEU	0	0.024	-0.018	56.875	0.072	0.072	0.000	0.000	0.000	0.000
39	A	31	HIS	0	0.000	0.000	55.944	0.159	0.159	0.000	0.000	0.000	0.000
40	A	32	LYS	1	0.885	0.947	54.898	-5.664	-5.664	0.000	0.000	0.000	0.000
41	A	33	VAL	0	0.000	0.019	52.466	-0.096	-0.096	0.000	0.000	0.000	0.000
42	A	34	SER	0	-0.114	-0.084	54.857	0.034	0.034	0.000	0.000	0.000	0.000
43	A	35	LEU	0	0.033	0.037	53.009	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	36	SER	0	-0.040	-0.014	52.902	0.087	0.087	0.000	0.000	0.000	0.000
45	A	37	PHE	0	0.027	0.022	51.714	-0.113	-0.113	0.000	0.000	0.000	0.000
46	A	38	LEU	0	-0.005	0.001	52.034	0.102	0.102	0.000	0.000	0.000	0.000
47	A	39	VAL	0	0.000	-0.009	48.171	-0.077	-0.077	0.000	0.000	0.000	0.000
48	A	40	ASP	-1	-0.844	-0.912	51.411	5.870	5.870	0.000	0.000	0.000	0.000
49	A	41	ASP	-1	-0.864	-0.925	47.125	6.551	6.551	0.000	0.000	0.000	0.000
50	A	42	LEU	0	-0.061	-0.046	41.576	0.020	0.020	0.000	0.000	0.000	0.000
51	A	43	VAL	0	0.046	0.048	40.619	0.051	0.051	0.000	0.000	0.000	0.000
52	A	44	MET	0	-0.070	-0.047	37.316	0.065	0.065	0.000	0.000	0.000	0.000
53	A	45	HIS	0	0.005	0.005	35.587	-0.084	-0.084	0.000	0.000	0.000	0.000
54	A	46	ARG	1	0.880	0.929	29.607	-9.513	-9.513	0.000	0.000	0.000	0.000
55	A	47	GLY	0	0.108	0.056	30.883	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	48	GLY	0	-0.021	0.006	28.555	0.368	0.368	0.000	0.000	0.000	0.000
57	A	49	VAL	0	0.039	0.013	26.357	0.165	0.165	0.000	0.000	0.000	0.000
58	A	50	ALA	0	-0.002	0.014	22.456	0.095	0.095	0.000	0.000	0.000	0.000
59	A	51	GLY	0	0.022	0.010	24.149	0.272	0.272	0.000	0.000	0.000	0.000
60	A	52	ASN	0	0.006	-0.001	25.575	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	53	MET	0	-0.023	0.000	24.812	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	54	ALA	0	0.014	0.004	21.808	0.092	0.092	0.000	0.000	0.000	0.000
63	A	55	PHE	0	0.006	-0.006	23.523	0.062	0.062	0.000	0.000	0.000	0.000
64	A	56	ALA	0	0.006	-0.005	26.288	-0.129	-0.129	0.000	0.000	0.000	0.000
65	A	57	ILE	0	0.006	0.003	22.074	-0.160	-0.160	0.000	0.000	0.000	0.000
66	A	58	GLY	0	0.012	0.016	23.948	0.049	0.049	0.000	0.000	0.000	0.000
67	A	59	VAL	0	-0.075	-0.041	24.732	-0.209	-0.209	0.000	0.000	0.000	0.000
68	A	60	LEU	0	-0.053	-0.021	27.358	-0.311	-0.311	0.000	0.000	0.000	0.000
69	A	61	GLY	0	-0.029	0.003	25.470	-0.117	-0.117	0.000	0.000	0.000	0.000
70	A	62	GLY	0	-0.021	-0.010	22.950	0.232	0.232	0.000	0.000	0.000	0.000
71	A	63	GLU	-1	-0.945	-0.970	17.193	16.560	16.560	0.000	0.000	0.000	0.000
72	A	64	VAL	0	-0.018	-0.001	18.272	0.293	0.293	0.000	0.000	0.000	0.000
73	A	65	ALA	0	-0.015	-0.008	14.776	0.098	0.098	0.000	0.000	0.000	0.000
74	A	66	LEU	0	-0.034	-0.006	16.755	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	67	VAL	0	-0.040	-0.020	14.410	0.561	0.561	0.000	0.000	0.000	0.000
76	A	68	GLY	0	0.066	0.016	17.218	-0.298	-0.298	0.000	0.000	0.000	0.000
77	A	69	ALA	0	-0.037	-0.015	19.480	0.447	0.447	0.000	0.000	0.000	0.000
78	A	70	ALA	0	-0.012	0.001	21.888	-0.565	-0.565	0.000	0.000	0.000	0.000
79	A	71	GLY	0	0.071	0.027	24.077	0.231	0.231	0.000	0.000	0.000	0.000
80	A	72	ALA	0	0.019	-0.003	25.604	0.195	0.195	0.000	0.000	0.000	0.000
81	A	73	ASP	-1	-0.811	-0.884	26.859	10.073	10.073	0.000	0.000	0.000	0.000
82	A	74	PHE	0	0.033	0.015	21.599	-0.150	-0.150	0.000	0.000	0.000	0.000
83	A	75	ALA	0	-0.016	0.008	25.454	0.222	0.222	0.000	0.000	0.000	0.000
84	A	76	ASP	-1	-0.847	-0.936	26.309	9.680	9.680	0.000	0.000	0.000	0.000
85	A	77	TYR	0	-0.111	-0.050	26.664	-0.092	-0.092	0.000	0.000	0.000	0.000
86	A	78	ARG	1	0.927	0.965	18.425	-14.010	-14.010	0.000	0.000	0.000	0.000
87	A	79	ASP	-1	-0.845	-0.917	23.585	11.829	11.829	0.000	0.000	0.000	0.000
88	A	80	TRP	0	-0.066	-0.030	25.648	-0.192	-0.192	0.000	0.000	0.000	0.000
89	A	81	LEU	0	0.017	0.005	22.971	-0.083	-0.083	0.000	0.000	0.000	0.000
90	A	82	LYS	1	0.863	0.916	20.850	-12.187	-12.187	0.000	0.000	0.000	0.000
91	A	83	ALA	0	-0.055	-0.023	23.153	0.056	0.056	0.000	0.000	0.000	0.000
92	A	84	ARG	1	0.866	0.940	25.503	-10.205	-10.205	0.000	0.000	0.000	0.000
93	A	85	GLY	0	0.021	0.018	22.343	0.093	0.093	0.000	0.000	0.000	0.000
94	A	86	VAL	0	-0.004	0.009	20.329	0.620	0.620	0.000	0.000	0.000	0.000
95	A	87	ASN	0	-0.011	-0.010	13.861	0.024	0.024	0.000	0.000	0.000	0.000
96	A	88	CYS	0	-0.005	-0.024	17.394	-0.305	-0.305	0.000	0.000	0.000	0.000
97	A	89	ASP	-1	-0.883	-0.928	13.148	17.619	17.619	0.000	0.000	0.000	0.000
98	A	90	HIS	0	-0.006	0.000	8.970	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	91	VAL	0	-0.046	-0.007	14.275	-0.253	-0.253	0.000	0.000	0.000	0.000
100	A	92	LEU	0	0.010	0.005	17.598	-0.118	-0.118	0.000	0.000	0.000	0.000
101	A	93	ILE	0	-0.049	-0.038	18.670	-0.666	-0.666	0.000	0.000	0.000	0.000
102	A	94	SER	0	-0.020	-0.034	21.612	0.044	0.044	0.000	0.000	0.000	0.000
103	A	95	GLU	-1	-0.968	-0.983	22.727	12.316	12.316	0.000	0.000	0.000	0.000
104	A	96	THR	0	-0.100	-0.055	25.550	-0.531	-0.531	0.000	0.000	0.000	0.000
105	A	97	ALA	0	-0.036	-0.005	27.798	-0.449	-0.449	0.000	0.000	0.000	0.000
106	A	98	HIS	0	-0.020	-0.015	28.139	0.337	0.337	0.000	0.000	0.000	0.000
107	A	99	THR	0	0.044	-0.024	27.204	0.399	0.399	0.000	0.000	0.000	0.000
108	A	100	ALA	0	-0.041	0.000	28.546	-0.361	-0.361	0.000	0.000	0.000	0.000
109	A	101	ARG	1	0.905	0.946	30.539	-8.937	-8.937	0.000	0.000	0.000	0.000
110	A	102	PHE	0	0.036	0.036	34.042	-0.173	-0.173	0.000	0.000	0.000	0.000
111	A	103	THR	0	-0.038	-0.038	36.863	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	104	CYS	0	-0.003	0.010	40.246	-0.081	-0.081	0.000	0.000	0.000	0.000
113	A	105	THR	0	-0.007	0.013	43.508	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	106	THR	0	0.011	0.002	47.093	0.020	0.020	0.000	0.000	0.000	0.000
115	A	107	ASP	-1	-0.793	-0.890	49.523	5.755	5.755	0.000	0.000	0.000	0.000
116	A	108	VAL	0	0.022	0.007	53.363	0.043	0.043	0.000	0.000	0.000	0.000
117	A	109	ASP	-1	-0.859	-0.912	56.073	5.331	5.331	0.000	0.000	0.000	0.000
118	A	110	MET	0	-0.070	-0.033	51.545	0.074	0.074	0.000	0.000	0.000	0.000
119	A	111	ALA	0	-0.009	0.014	51.341	0.114	0.114	0.000	0.000	0.000	0.000
120	A	112	GLN	0	-0.020	-0.036	45.684	0.105	0.105	0.000	0.000	0.000	0.000
121	A	113	ILE	0	-0.045	-0.014	47.388	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	114	ALA	0	0.001	-0.003	42.593	0.043	0.043	0.000	0.000	0.000	0.000
123	A	115	SER	0	-0.044	-0.017	40.406	-0.110	-0.110	0.000	0.000	0.000	0.000
124	A	116	PHE	0	0.029	0.005	36.186	0.060	0.060	0.000	0.000	0.000	0.000
125	A	117	TYR	0	-0.021	0.021	31.662	0.025	0.025	0.000	0.000	0.000	0.000
126	A	118	PRO	0	0.037	0.012	30.853	0.151	0.151	0.000	0.000	0.000	0.000
127	A	119	GLY	0	0.030	-0.002	29.609	0.320	0.320	0.000	0.000	0.000	0.000
128	A	120	ALA	0	0.057	0.031	24.881	0.106	0.106	0.000	0.000	0.000	0.000
129	A	121	MET	0	-0.004	0.023	24.804	0.474	0.474	0.000	0.000	0.000	0.000
130	A	122	SER	0	-0.074	-0.058	25.109	0.312	0.312	0.000	0.000	0.000	0.000
131	A	123	GLU	-1	-0.850	-0.901	22.463	12.354	12.354	0.000	0.000	0.000	0.000
132	A	124	ALA	0	0.017	0.009	20.541	0.724	0.724	0.000	0.000	0.000	0.000
133	A	125	ARG	1	0.811	0.865	19.359	-11.338	-11.338	0.000	0.000	0.000	0.000
134	A	126	ASN	0	-0.033	-0.015	19.018	0.378	0.378	0.000	0.000	0.000	0.000
135	A	127	ILE	0	-0.007	0.012	14.489	0.818	0.818	0.000	0.000	0.000	0.000
136	A	128	LYS	1	0.842	0.936	11.457	-20.437	-20.437	0.000	0.000	0.000	0.000
137	A	129	LEU	0	0.034	0.000	11.309	0.849	0.849	0.000	0.000	0.000	0.000
138	A	130	ALA	0	-0.022	-0.020	7.555	2.102	2.102	0.000	0.000	0.000	0.000
139	A	131	ASP	-1	-0.901	-0.951	6.339	31.615	31.615	0.000	0.000	0.000	0.000
140	A	132	VAL	0	-0.004	-0.002	7.140	0.874	0.874	0.000	0.000	0.000	0.000
141	A	133	VAL	0	-0.018	-0.011	4.582	0.652	0.815	-0.001	-0.012	-0.149	0.000
142	A	134	SER	0	-0.031	-0.020	2.246	3.214	5.263	1.541	-1.614	-1.975	-0.008
143	A	135	ALA	0	-0.036	-0.017	2.651	-0.484	1.312	1.058	-1.457	-1.398	-0.018
144	A	136	ILE	0	0.009	0.011	5.476	-2.456	-2.456	0.000	0.000	0.000	0.000
145	A	137	GLY	0	0.065	0.040	5.922	-2.400	-2.400	0.000	0.000	0.000	0.000
146	A	138	LYS	1	0.794	0.886	6.867	-32.478	-32.478	0.000	0.000	0.000	0.000
147	A	139	PRO	0	-0.004	0.004	9.255	-1.333	-1.333	0.000	0.000	0.000	0.000
148	A	140	GLU	-1	-0.883	-0.909	12.565	16.378	16.378	0.000	0.000	0.000	0.000
149	A	141	LEU	0	-0.042	-0.022	15.673	-0.646	-0.646	0.000	0.000	0.000	0.000
150	A	142	VAL	0	0.000	-0.001	14.304	0.511	0.511	0.000	0.000	0.000	0.000
151	A	143	ILE	0	0.011	0.005	17.195	-0.638	-0.638	0.000	0.000	0.000	0.000
152	A	144	ILE	0	-0.011	0.008	18.452	0.454	0.454	0.000	0.000	0.000	0.000
153	A	145	GLY	0	0.075	0.041	22.040	-0.618	-0.618	0.000	0.000	0.000	0.000
154	A	146	ALA	0	-0.004	-0.008	25.020	0.178	0.178	0.000	0.000	0.000	0.000
155	A	147	ASN	0	0.059	0.009	22.050	-0.368	-0.368	0.000	0.000	0.000	0.000
156	A	148	ASP	-1	-0.762	-0.854	24.931	11.598	11.598	0.000	0.000	0.000	0.000
157	A	149	PRO	0	0.010	-0.004	25.399	0.456	0.456	0.000	0.000	0.000	0.000
158	A	150	GLU	-1	-0.810	-0.890	23.914	12.670	12.670	0.000	0.000	0.000	0.000
159	A	151	ALA	0	-0.006	0.003	21.455	0.606	0.606	0.000	0.000	0.000	0.000
160	A	152	MET	0	-0.051	0.023	20.994	0.397	0.397	0.000	0.000	0.000	0.000
161	A	153	PHE	0	0.028	0.023	21.855	0.454	0.454	0.000	0.000	0.000	0.000
162	A	154	LEU	0	0.005	0.001	18.627	0.529	0.529	0.000	0.000	0.000	0.000
163	A	155	HIS	0	0.039	0.010	16.876	0.437	0.437	0.000	0.000	0.000	0.000
164	A	156	THR	0	0.034	0.015	16.848	0.754	0.754	0.000	0.000	0.000	0.000
165	A	157	GLU	-1	-0.885	-0.936	17.793	15.773	15.773	0.000	0.000	0.000	0.000
166	A	158	GLU	-1	-0.843	-0.920	11.631	25.673	25.673	0.000	0.000	0.000	0.000
167	A	159	CYS	0	-0.015	-0.001	12.854	1.939	1.939	0.000	0.000	0.000	0.000
168	A	160	ARG	1	0.779	0.876	14.003	-13.711	-13.711	0.000	0.000	0.000	0.000
169	A	161	LYS	1	0.899	0.952	11.032	-25.441	-25.441	0.000	0.000	0.000	0.000
170	A	162	LEU	0	-0.037	-0.014	7.611	1.876	1.876	0.000	0.000	0.000	0.000
171	A	163	GLY	0	-0.004	0.009	9.836	2.177	2.177	0.000	0.000	0.000	0.000
172	A	164	LEU	0	-0.035	-0.021	9.540	1.399	1.399	0.000	0.000	0.000	0.000
173	A	165	ALA	0	0.066	0.039	13.360	-1.184	-1.184	0.000	0.000	0.000	0.000
174	A	166	PHE	0	0.002	-0.006	16.738	0.436	0.436	0.000	0.000	0.000	0.000
175	A	167	ALA	0	0.016	0.006	18.991	-0.634	-0.634	0.000	0.000	0.000	0.000
176	A	168	ALA	0	0.019	0.017	22.569	0.070	0.070	0.000	0.000	0.000	0.000
177	A	169	ASP	-1	-0.773	-0.880	24.669	10.542	10.542	0.000	0.000	0.000	0.000
178	A	170	PRO	0	0.009	-0.008	27.038	-0.095	-0.095	0.000	0.000	0.000	0.000
179	A	171	SER	0	0.049	0.020	28.854	-0.304	-0.304	0.000	0.000	0.000	0.000
180	A	172	GLN	0	0.011	-0.006	31.911	-0.348	-0.348	0.000	0.000	0.000	0.000
181	A	173	GLN	0	-0.018	-0.014	29.568	-0.543	-0.543	0.000	0.000	0.000	0.000
182	A	174	LEU	0	-0.008	0.016	31.727	-0.054	-0.054	0.000	0.000	0.000	0.000
183	A	175	ALA	0	0.007	0.013	34.084	-0.236	-0.236	0.000	0.000	0.000	0.000
184	A	176	ARG	1	0.833	0.909	34.602	-8.515	-8.515	0.000	0.000	0.000	0.000
185	A	177	LEU	0	0.030	0.028	29.398	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	178	SER	0	-0.041	-0.063	33.205	-0.322	-0.322	0.000	0.000	0.000	0.000
187	A	179	GLY	0	0.072	0.015	33.386	0.208	0.208	0.000	0.000	0.000	0.000
188	A	180	GLU	-1	-0.901	-0.937	32.243	9.598	9.598	0.000	0.000	0.000	0.000
189	A	181	GLU	-1	-0.864	-0.899	29.260	10.481	10.481	0.000	0.000	0.000	0.000
190	A	182	ILE	0	0.016	0.012	28.441	0.409	0.409	0.000	0.000	0.000	0.000
191	A	183	ARG	1	0.835	0.891	28.929	-9.054	-9.054	0.000	0.000	0.000	0.000
192	A	184	ARG	1	0.794	0.899	25.217	-11.660	-11.660	0.000	0.000	0.000	0.000
193	A	185	LEU	0	-0.006	0.002	24.244	0.589	0.589	0.000	0.000	0.000	0.000
194	A	186	VAL	0	-0.013	0.007	24.362	0.358	0.358	0.000	0.000	0.000	0.000
195	A	187	ASN	0	0.001	-0.003	24.362	0.177	0.177	0.000	0.000	0.000	0.000
196	A	188	GLY	0	0.027	0.009	21.692	0.668	0.668	0.000	0.000	0.000	0.000
197	A	189	ALA	0	-0.021	0.009	21.162	0.635	0.635	0.000	0.000	0.000	0.000
198	A	190	ALA	0	0.043	0.017	20.725	-0.469	-0.469	0.000	0.000	0.000	0.000
199	A	191	TYR	0	-0.010	-0.005	22.446	-0.677	-0.677	0.000	0.000	0.000	0.000
200	A	192	LEU	0	-0.003	0.003	25.090	0.320	0.320	0.000	0.000	0.000	0.000
201	A	193	PHE	0	0.003	-0.002	25.611	-0.385	-0.385	0.000	0.000	0.000	0.000
202	A	194	THR	0	-0.046	-0.036	29.890	0.070	0.070	0.000	0.000	0.000	0.000
203	A	195	ASN	0	-0.002	0.009	33.335	-0.176	-0.176	0.000	0.000	0.000	0.000
204	A	196	ASP	-1	-0.777	-0.906	36.807	7.818	7.818	0.000	0.000	0.000	0.000
205	A	197	TYR	0	-0.020	-0.010	39.799	0.034	0.034	0.000	0.000	0.000	0.000
206	A	198	GLU	-1	-0.833	-0.934	34.473	9.253	9.253	0.000	0.000	0.000	0.000
207	A	199	TRP	0	0.010	0.009	32.878	0.346	0.346	0.000	0.000	0.000	0.000
208	A	200	ASP	-1	-0.873	-0.938	36.940	7.682	7.682	0.000	0.000	0.000	0.000
209	A	201	LEU	0	-0.066	-0.033	37.554	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	202	LEU	0	0.019	0.012	31.167	0.063	0.063	0.000	0.000	0.000	0.000
211	A	203	LEU	0	-0.006	0.027	35.531	0.088	0.088	0.000	0.000	0.000	0.000
212	A	204	SER	0	-0.023	-0.018	37.398	-0.114	-0.114	0.000	0.000	0.000	0.000
213	A	205	LYS	1	0.750	0.868	36.465	-8.801	-8.801	0.000	0.000	0.000	0.000
214	A	206	THR	0	-0.053	-0.046	32.527	0.038	0.038	0.000	0.000	0.000	0.000
215	A	207	GLY	0	-0.045	-0.004	35.375	0.061	0.061	0.000	0.000	0.000	0.000
216	A	208	TRP	0	-0.029	-0.003	29.497	0.030	0.030	0.000	0.000	0.000	0.000
217	A	209	SER	0	-0.025	-0.048	37.062	-0.161	-0.161	0.000	0.000	0.000	0.000
218	A	210	GLU	-1	-0.763	-0.887	36.216	8.717	8.717	0.000	0.000	0.000	0.000
219	A	211	ALA	0	0.003	0.003	35.330	0.234	0.234	0.000	0.000	0.000	0.000
220	A	212	ASP	-1	-0.828	-0.883	34.342	8.862	8.862	0.000	0.000	0.000	0.000
221	A	213	VAL	0	-0.014	0.007	30.713	0.353	0.353	0.000	0.000	0.000	0.000
222	A	214	MET	0	0.017	0.009	30.444	0.371	0.371	0.000	0.000	0.000	0.000
223	A	215	ALA	0	-0.052	-0.017	30.680	0.220	0.220	0.000	0.000	0.000	0.000
224	A	216	GLN	0	-0.092	-0.067	27.194	0.620	0.620	0.000	0.000	0.000	0.000
225	A	217	ILE	0	-0.038	-0.016	25.720	0.483	0.483	0.000	0.000	0.000	0.000
226	A	218	ASP	-1	-0.886	-0.932	23.178	12.899	12.899	0.000	0.000	0.000	0.000
227	A	219	LEU	0	-0.043	-0.032	26.598	-0.374	-0.374	0.000	0.000	0.000	0.000
228	A	220	ARG	1	0.832	0.906	28.561	-8.492	-8.492	0.000	0.000	0.000	0.000
229	A	221	VAL	0	-0.016	-0.011	29.648	-0.199	-0.199	0.000	0.000	0.000	0.000
230	A	222	THR	0	-0.007	0.006	32.182	0.059	0.059	0.000	0.000	0.000	0.000
231	A	223	THR	0	0.024	0.012	34.438	-0.149	-0.149	0.000	0.000	0.000	0.000
232	A	224	LEU	0	-0.038	-0.027	37.033	-0.092	-0.092	0.000	0.000	0.000	0.000
233	A	225	GLY	0	0.054	0.023	40.379	-0.234	-0.234	0.000	0.000	0.000	0.000
234	A	226	PRO	0	0.031	0.011	41.902	0.078	0.078	0.000	0.000	0.000	0.000
235	A	227	LYS	1	0.909	0.951	44.023	-6.816	-6.816	0.000	0.000	0.000	0.000
236	A	228	GLY	0	-0.009	0.004	40.543	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	229	VAL	0	-0.014	-0.013	34.671	0.122	0.122	0.000	0.000	0.000	0.000
238	A	230	ASP	-1	-0.843	-0.902	37.571	7.807	7.807	0.000	0.000	0.000	0.000
239	A	231	LEU	0	-0.025	-0.010	32.192	0.289	0.289	0.000	0.000	0.000	0.000
240	A	232	VAL	0	0.004	-0.006	33.445	-0.278	-0.278	0.000	0.000	0.000	0.000
241	A	233	GLU	-1	-0.860	-0.936	31.139	10.164	10.164	0.000	0.000	0.000	0.000
242	A	234	PRO	0	0.016	0.002	29.066	-0.336	-0.336	0.000	0.000	0.000	0.000
243	A	235	ASP	-1	-0.882	-0.911	32.347	8.970	8.970	0.000	0.000	0.000	0.000
244	A	236	GLY	0	-0.042	-0.018	34.929	-0.307	-0.307	0.000	0.000	0.000	0.000
245	A	237	THR	0	-0.080	-0.057	35.466	-0.383	-0.383	0.000	0.000	0.000	0.000
246	A	238	THR	0	-0.035	-0.027	36.310	0.130	0.130	0.000	0.000	0.000	0.000
247	A	239	ILE	0	-0.026	-0.007	34.436	-0.228	-0.228	0.000	0.000	0.000	0.000
248	A	240	HIS	1	0.818	0.903	37.263	-7.567	-7.567	0.000	0.000	0.000	0.000
249	A	241	VAL	0	-0.015	-0.005	37.301	-0.125	-0.125	0.000	0.000	0.000	0.000
250	A	242	GLY	0	0.010	0.011	39.890	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	243	VAL	0	0.029	0.013	40.500	0.207	0.207	0.000	0.000	0.000	0.000
252	A	244	VAL	0	0.019	0.025	39.637	-0.119	-0.119	0.000	0.000	0.000	0.000
253	A	245	PRO	0	-0.032	-0.024	42.142	0.008	0.008	0.000	0.000	0.000	0.000
254	A	246	GLU	-1	-0.842	-0.904	44.466	6.946	6.946	0.000	0.000	0.000	0.000
255	A	247	THR	0	-0.126	-0.077	45.637	-0.194	-0.194	0.000	0.000	0.000	0.000
256	A	248	SER	0	-0.037	-0.041	46.485	-0.169	-0.169	0.000	0.000	0.000	0.000
257	A	249	GLN	0	-0.076	-0.047	45.297	0.103	0.103	0.000	0.000	0.000	0.000
258	A	250	THR	0	-0.063	-0.032	43.893	-0.132	-0.132	0.000	0.000	0.000	0.000
259	A	251	ASP	-1	-0.760	-0.857	40.519	7.706	7.706	0.000	0.000	0.000	0.000
260	A	252	PRO	0	-0.008	-0.008	40.643	0.152	0.152	0.000	0.000	0.000	0.000
261	A	253	THR	0	-0.059	-0.046	36.324	0.230	0.230	0.000	0.000	0.000	0.000
262	A	254	GLY	0	0.019	0.003	33.721	0.045	0.045	0.000	0.000	0.000	0.000
263	A	255	VAL	0	-0.001	0.009	33.492	0.253	0.253	0.000	0.000	0.000	0.000
264	A	256	GLY	0	-0.010	-0.005	33.715	0.074	0.074	0.000	0.000	0.000	0.000
265	A	257	ASP	-1	-0.798	-0.918	29.368	10.222	10.222	0.000	0.000	0.000	0.000
266	A	258	ALA	0	0.020	0.017	29.483	0.354	0.354	0.000	0.000	0.000	0.000
267	A	259	PHE	0	0.001	0.008	31.151	0.175	0.175	0.000	0.000	0.000	0.000
268	A	260	ARG	1	0.785	0.867	27.272	-10.216	-10.216	0.000	0.000	0.000	0.000
269	A	261	ALA	0	0.023	0.017	26.252	0.347	0.347	0.000	0.000	0.000	0.000
270	A	262	GLY	0	0.032	0.029	27.084	0.260	0.260	0.000	0.000	0.000	0.000
271	A	263	PHE	0	-0.012	-0.015	27.457	0.109	0.109	0.000	0.000	0.000	0.000
272	A	264	LEU	0	-0.012	-0.019	23.184	0.170	0.170	0.000	0.000	0.000	0.000
273	A	265	THR	0	0.018	-0.005	24.254	0.544	0.544	0.000	0.000	0.000	0.000
274	A	266	GLY	0	0.014	0.005	25.428	0.096	0.096	0.000	0.000	0.000	0.000
275	A	267	ARG	1	0.828	0.910	24.641	-12.057	-12.057	0.000	0.000	0.000	0.000
276	A	268	SER	0	0.007	-0.016	20.165	-0.041	-0.041	0.000	0.000	0.000	0.000
277	A	269	ALA	0	-0.060	-0.017	22.622	0.260	0.260	0.000	0.000	0.000	0.000
278	A	270	GLY	0	-0.016	-0.008	25.001	-0.333	-0.333	0.000	0.000	0.000	0.000
279	A	271	LEU	0	-0.037	0.000	26.164	-0.414	-0.414	0.000	0.000	0.000	0.000
280	A	272	GLY	0	0.021	0.008	28.948	0.259	0.259	0.000	0.000	0.000	0.000
281	A	273	LEU	0	0.027	0.017	28.707	-0.040	-0.040	0.000	0.000	0.000	0.000
282	A	274	GLU	-1	-0.811	-0.897	31.819	8.225	8.225	0.000	0.000	0.000	0.000
283	A	275	ARG	1	0.789	0.865	33.082	-8.574	-8.574	0.000	0.000	0.000	0.000
284	A	276	SER	0	0.005	0.003	29.635	0.109	0.109	0.000	0.000	0.000	0.000
285	A	277	ALA	0	-0.004	-0.001	31.453	0.016	0.016	0.000	0.000	0.000	0.000
286	A	278	GLN	0	-0.034	-0.011	34.020	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	279	LEU	0	0.047	0.023	30.110	-0.211	-0.211	0.000	0.000	0.000	0.000
288	A	280	GLY	0	0.023	0.008	32.375	-0.015	-0.015	0.000	0.000	0.000	0.000
289	A	281	SER	0	-0.030	-0.038	33.154	-0.046	-0.046	0.000	0.000	0.000	0.000
290	A	282	LEU	0	-0.025	0.005	35.640	-0.194	-0.194	0.000	0.000	0.000	0.000
291	A	283	VAL	0	-0.004	-0.006	31.250	-0.125	-0.125	0.000	0.000	0.000	0.000
292	A	284	ALA	0	-0.015	-0.009	34.601	-0.050	-0.050	0.000	0.000	0.000	0.000
293	A	285	VAL	0	-0.012	-0.005	36.196	-0.126	-0.126	0.000	0.000	0.000	0.000
294	A	286	LEU	0	-0.006	-0.005	35.972	-0.162	-0.162	0.000	0.000	0.000	0.000
295	A	287	VAL	0	-0.024	-0.004	34.282	-0.018	-0.018	0.000	0.000	0.000	0.000
296	A	288	LEU	0	-0.005	0.010	37.672	-0.158	-0.158	0.000	0.000	0.000	0.000
297	A	289	GLU	-1	-0.694	-0.800	40.777	7.039	7.039	0.000	0.000	0.000	0.000
298	A	290	SER	0	-0.046	-0.022	39.059	-0.196	-0.196	0.000	0.000	0.000	0.000
299	A	291	THR	0	-0.022	-0.013	39.979	0.062	0.062	0.000	0.000	0.000	0.000
300	A	292	GLY	0	0.002	0.016	37.850	0.004	0.004	0.000	0.000	0.000	0.000
301	A	293	THR	0	-0.007	-0.011	32.591	-0.041	-0.041	0.000	0.000	0.000	0.000
302	A	294	GLN	0	-0.053	-0.047	28.600	0.320	0.320	0.000	0.000	0.000	0.000
303	A	295	GLU	-1	-0.826	-0.903	33.068	8.598	8.598	0.000	0.000	0.000	0.000
304	A	296	TRP	0	-0.006	0.027	30.998	-0.195	-0.195	0.000	0.000	0.000	0.000
305	A	297	GLN	0	-0.083	-0.057	35.339	0.260	0.260	0.000	0.000	0.000	0.000
306	A	298	TRP	0	0.023	-0.006	32.978	-0.079	-0.079	0.000	0.000	0.000	0.000
307	A	299	ASP	-1	-0.833	-0.930	35.633	7.765	7.765	0.000	0.000	0.000	0.000
308	A	300	TYR	0	-0.056	-0.015	34.047	-0.070	-0.070	0.000	0.000	0.000	0.000
309	A	301	GLU	-1	-0.878	-0.945	37.440	7.590	7.590	0.000	0.000	0.000	0.000
310	A	302	ALA	0	-0.045	-0.028	40.630	-0.119	-0.119	0.000	0.000	0.000	0.000
311	A	303	ALA	0	-0.013	-0.003	36.687	-0.069	-0.069	0.000	0.000	0.000	0.000
312	A	304	ALA	0	0.049	0.018	38.750	-0.033	-0.033	0.000	0.000	0.000	0.000
313	A	305	SER	0	-0.033	-0.011	40.243	-0.132	-0.132	0.000	0.000	0.000	0.000
314	A	306	ARG	1	0.775	0.831	41.385	-7.473	-7.473	0.000	0.000	0.000	0.000
315	A	307	LEU	0	0.004	0.010	36.423	-0.044	-0.044	0.000	0.000	0.000	0.000
316	A	308	ALA	0	-0.007	0.001	40.993	-0.057	-0.057	0.000	0.000	0.000	0.000
317	A	309	GLY	0	-0.053	-0.028	44.018	-0.125	-0.125	0.000	0.000	0.000	0.000
318	A	310	ALA	0	-0.051	-0.014	42.489	-0.131	-0.131	0.000	0.000	0.000	0.000
319	A	311	TYR	0	-0.058	-0.057	39.163	0.043	0.043	0.000	0.000	0.000	0.000
320	A	312	GLY	0	0.002	0.019	43.373	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	313	GLU	-1	-0.895	-0.979	42.938	7.133	7.133	0.000	0.000	0.000	0.000
322	A	314	HIS	0	-0.124	-0.056	39.609	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	315	ALA	0	0.061	0.024	39.035	0.187	0.187	0.000	0.000	0.000	0.000
324	A	316	ALA	0	0.015	0.010	37.892	0.254	0.254	0.000	0.000	0.000	0.000
325	A	317	ALA	0	-0.005	-0.007	37.736	0.205	0.205	0.000	0.000	0.000	0.000
326	A	318	GLU	-1	-0.837	-0.906	35.343	8.699	8.699	0.000	0.000	0.000	0.000
327	A	319	ILE	0	-0.022	-0.003	33.179	0.318	0.318	0.000	0.000	0.000	0.000
328	A	320	VAL	0	0.011	-0.005	32.772	0.283	0.283	0.000	0.000	0.000	0.000
329	A	321	ALA	0	-0.050	-0.009	33.650	0.090	0.090	0.000	0.000	0.000	0.000
330	A	322	VAL	0	-0.063	-0.021	28.163	0.158	0.158	0.000	0.000	0.000	0.000
331	A	323	LEU	0	0.024	0.016	28.496	0.335	0.335	0.000	0.000	0.000	0.000
332	A	324	ALA	0	0.000	0.014	30.196	-0.230	-0.230	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-7:GLU)