FMO DATABASE

FMODB ID: GY5G1

Calculation Name: 2X3E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X3E

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HYR2

Base Structure: X-ray

Registration Date: 2023-09-27

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	325
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4431909.507292
FMO2-HF: Nuclear repulsion	4314924.793809
FMO2-HF: Total energy	-116984.713483
FMO2-MP2: Total energy	-117327.553504

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:3:ARG)

Summations of interaction energy for fragment #1(A:3:ARG)

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.
-332.233	-332.624	48.731	-22.898	-25.439	-0.226

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.888

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	ALA	0	0.026	0.014	3.615	-7.658	-5.110	-0.002	-1.370	-1.176	0.004
4	A	6	VAL	0	-0.041	-0.021	5.972	4.335	4.335	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.030	-0.024	9.076	-0.462	-0.462	0.000	0.000	0.000	0.000
6	A	8	CYS	0	-0.053	-0.035	11.732	0.280	0.280	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.081	0.047	14.072	0.960	0.960	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.028	-0.018	16.552	-0.649	-0.649	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.035	0.012	19.363	0.503	0.503	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.067	-0.039	21.808	0.032	0.032	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.021	-0.019	24.512	0.204	0.204	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.037	0.021	27.456	-0.155	-0.155	0.000	0.000	0.000	0.000
13	A	15	PRO	0	-0.016	0.012	30.760	0.057	0.057	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.931	-0.967	33.355	-8.348	-8.348	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.002	0.020	36.597	0.207	0.207	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.002	-0.009	37.634	-0.217	-0.217	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.020	0.023	39.742	0.232	0.232	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.007	-0.054	41.550	-0.125	-0.125	0.000	0.000	0.000	0.000
19	A	21	ASN	0	0.025	-0.007	43.708	-0.095	-0.095	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.855	-0.898	45.887	-6.635	-6.635	0.000	0.000	0.000	0.000
21	A	23	MET	0	-0.028	0.017	44.998	0.079	0.079	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.041	0.026	43.359	0.089	0.089	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.083	-0.047	46.897	0.075	0.075	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.003	-0.006	50.232	0.114	0.114	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.862	-0.884	46.304	-6.947	-6.947	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.051	-0.020	46.315	0.016	0.016	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.928	-0.945	50.802	-5.822	-5.822	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.059	-0.028	49.111	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	31	SER	0	0.007	-0.017	51.157	0.057	0.057	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.699	-0.839	47.458	-6.923	-6.923	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.007	0.013	48.139	-0.132	-0.132	0.000	0.000	0.000	0.000
32	A	34	TRP	0	0.004	0.003	45.953	-0.101	-0.101	0.000	0.000	0.000	0.000
33	A	35	ILE	0	0.040	0.027	43.926	-0.127	-0.127	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.008	0.004	44.121	-0.250	-0.250	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.035	-0.007	44.036	-0.179	-0.179	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.885	0.958	40.917	7.537	7.537	0.000	0.000	0.000	0.000
37	A	39	THR	0	0.003	-0.009	39.695	-0.200	-0.200	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.006	0.023	39.167	-0.248	-0.248	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.042	0.002	37.371	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.843	0.892	39.914	7.273	7.273	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.063	-0.034	37.490	0.400	0.400	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.780	0.881	36.279	7.723	7.723	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.006	0.004	33.682	0.178	0.178	0.000	0.000	0.000	0.000
44	A	46	ILE	0	-0.020	-0.016	35.320	-0.092	-0.092	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.022	-0.037	32.564	0.034	0.034	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.015	0.011	34.468	0.040	0.040	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.911	-0.947	36.778	-8.626	-8.626	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.034	-0.004	31.745	-0.265	-0.265	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.067	0.027	30.400	0.052	0.052	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.004	-0.030	26.188	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.040	-0.005	24.458	-0.457	-0.457	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.847	-0.897	25.129	-10.990	-10.990	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.018	0.003	26.989	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.024	-0.001	21.653	-0.276	-0.276	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.015	0.017	22.015	-0.554	-0.554	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.908	0.978	23.011	10.430	10.430	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.007	0.008	22.367	-0.140	-0.140	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.037	0.007	18.527	-0.458	-0.458	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.002	-0.019	19.038	-0.576	-0.576	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.055	-0.018	21.062	-0.140	-0.140	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.015	0.012	17.353	-0.106	-0.106	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.001	-0.001	14.904	-0.746	-0.746	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.024	-0.009	17.385	-0.255	-0.255	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.072	-0.032	19.334	-0.283	-0.283	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.031	0.003	14.203	-0.069	-0.069	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.041	-0.002	15.661	-0.628	-0.628	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.049	-0.023	11.165	-0.496	-0.496	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.848	-0.920	15.211	-15.417	-15.417	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.803	0.874	13.389	18.205	18.205	0.000	0.000	0.000	0.000
70	A	72	VAL	0	0.013	0.009	10.247	-0.886	-0.886	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.781	-0.864	6.292	-37.690	-37.690	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.009	-0.006	9.209	1.374	1.374	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.021	-0.014	10.829	0.387	0.387	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.005	0.009	12.500	0.859	0.859	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.032	-0.012	15.166	0.328	0.328	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.014	0.012	18.497	0.364	0.364	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.024	-0.033	19.921	0.594	0.594	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.021	-0.036	23.655	-0.182	-0.182	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.050	-0.034	26.893	0.428	0.428	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.046	0.042	26.135	0.009	0.009	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.776	-0.884	26.698	-11.065	-11.065	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.051	-0.027	27.015	0.422	0.422	0.000	0.000	0.000	0.000
83	A	85	CYM	-1	-0.688	-0.726	28.561	-9.744	-9.744	0.000	0.000	0.000	0.000
84	A	86	CYS	0	-0.045	-0.014	27.329	-0.443	-0.443	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.016	-0.006	24.583	0.357	0.357	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.004	-0.003	21.221	0.129	0.129	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.016	-0.021	22.920	0.335	0.335	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.009	-0.006	17.710	0.101	0.101	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.003	-0.002	19.453	-0.193	-0.193	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.820	0.900	20.440	11.122	11.122	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.001	-0.002	19.962	0.319	0.319	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.039	0.017	17.294	0.020	0.020	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.013	-0.010	18.923	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.795	0.879	21.740	11.679	11.679	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.020	0.002	17.800	0.337	0.337	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.015	0.005	20.125	-0.189	-0.189	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.044	-0.018	14.714	-0.431	-0.431	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.007	-0.013	16.844	-0.578	-0.578	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.017	-0.012	16.637	0.032	0.032	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.003	0.019	12.976	-0.956	-0.956	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.013	-0.004	9.467	1.610	1.610	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.020	-0.001	12.807	-0.599	-0.599	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.050	-0.030	12.317	0.992	0.992	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.703	-0.840	17.305	-14.404	-14.404	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.029	-0.017	16.090	-0.134	-0.134	0.000	0.000	0.000	0.000
106	A	108	SER	0	-0.022	-0.034	19.532	0.502	0.502	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.015	0.006	22.030	0.025	0.025	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.052	0.021	23.742	0.202	0.202	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.016	0.011	24.696	-0.460	-0.460	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.037	-0.011	21.928	-0.180	-0.180	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.016	-0.006	21.100	-0.762	-0.762	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.079	0.016	17.545	-0.900	-0.900	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.014	0.020	17.378	-1.084	-1.084	0.000	0.000	0.000	0.000
114	A	116	TYR	0	0.000	-0.022	16.433	-1.236	-1.236	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.005	-0.001	15.256	-1.061	-1.061	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.006	-0.003	13.100	-1.785	-1.785	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.006	0.014	11.651	-2.251	-2.251	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.048	-0.003	11.212	-2.208	-2.208	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.043	0.001	8.819	-2.174	-2.174	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.043	0.019	7.417	-4.272	-4.272	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.040	-0.034	6.355	-5.524	-5.524	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.041	-0.020	6.174	-3.602	-3.602	0.000	0.000	0.000	0.000
123	A	125	ILE	0	0.013	0.026	2.972	-6.497	-4.859	0.092	-0.700	-1.030	-0.001
124	A	126	SER	0	-0.008	-0.024	1.830	-41.505	-43.984	15.574	-6.643	-6.451	-0.076
125	A	127	ALA	0	-0.070	-0.036	2.526	-6.812	-4.806	1.141	-0.957	-2.191	-0.019
126	A	128	GLY	0	-0.019	-0.003	2.489	4.093	5.476	1.138	-1.074	-1.447	0.003
127	A	129	LEU	0	-0.066	-0.038	3.463	7.840	7.806	0.020	0.342	-0.328	0.001
128	A	130	ALA	0	-0.029	-0.007	3.564	8.267	8.447	-0.001	-0.054	-0.126	0.000
129	A	131	ASP	-1	-0.816	-0.896	1.768	-147.053	-155.822	29.172	-10.975	-9.426	-0.133
130	A	132	SER	0	-0.063	-0.039	3.140	8.307	8.182	0.024	0.273	-0.172	0.000
131	A	133	ALA	0	-0.011	-0.013	6.833	0.920	0.920	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.007	0.012	9.472	1.102	1.102	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.029	0.004	13.061	-0.275	-0.275	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.023	-0.022	14.644	0.743	0.743	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.024	0.027	18.471	-0.162	-0.162	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.031	-0.037	21.057	0.403	0.403	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.706	-0.815	24.124	-11.805	-11.805	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.034	-0.019	27.526	0.293	0.293	0.000	0.000	0.000	0.000
139	A	141	PHE	0	0.086	0.037	29.331	0.236	0.236	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.026	-0.033	33.187	0.340	0.340	0.000	0.000	0.000	0.000
141	A	143	HIS	1	0.802	0.891	32.751	9.603	9.603	0.000	0.000	0.000	0.000
142	A	144	THR	0	-0.056	-0.036	33.695	0.026	0.026	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.003	0.007	36.289	0.063	0.063	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.825	-0.911	39.091	-7.009	-7.009	0.000	0.000	0.000	0.000
145	A	147	PRO	0	-0.004	-0.008	42.714	0.013	0.013	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.052	0.028	44.858	0.074	0.074	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.749	-0.828	42.774	-7.334	-7.334	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.953	0.974	43.740	6.342	6.342	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.108	-0.082	43.257	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.069	-0.062	38.695	-0.176	-0.176	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.801	0.861	39.091	7.092	7.092	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.015	0.007	40.936	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.064	-0.021	36.208	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.005	-0.010	32.709	-0.196	-0.196	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.036	0.018	33.678	0.295	0.295	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.802	-0.846	31.239	-9.725	-9.725	0.000	0.000	0.000	0.000
157	A	159	GLY	0	-0.003	-0.023	28.804	0.173	0.173	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.013	-0.010	23.711	-0.256	-0.256	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.023	0.001	22.640	0.393	0.393	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.038	-0.021	18.277	-0.355	-0.355	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.007	0.001	14.148	0.583	0.583	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.018	0.016	11.385	-0.428	-0.428	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.021	-0.010	8.650	0.694	0.694	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.806	0.850	6.673	30.616	30.616	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.060	0.025	2.717	-0.776	0.294	1.034	-0.624	-1.479	0.005
166	A	168	GLY	0	0.001	-0.009	3.740	7.315	7.638	0.001	-0.064	-0.261	0.000
167	A	169	ASP	-1	-0.881	-0.926	2.756	-38.229	-36.423	0.539	-1.045	-1.299	-0.010
168	A	170	ALA	0	-0.012	-0.025	4.500	1.765	1.827	-0.001	-0.007	-0.053	0.000
169	A	171	GLU	-1	-0.935	-0.964	6.205	-17.825	-17.825	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.771	-0.838	7.443	-27.975	-27.975	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.857	-0.925	10.321	-15.762	-15.762	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.005	-0.012	11.938	-1.045	-1.045	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.015	0.011	8.168	-1.346	-1.346	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.055	-0.035	9.448	2.524	2.524	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.030	0.001	9.726	-1.135	-1.135	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.009	0.011	10.987	0.108	0.108	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.045	0.010	10.754	0.307	0.307	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.776	-0.833	15.521	-12.813	-12.813	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.008	0.005	15.954	-0.329	-0.329	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.011	0.011	20.263	0.235	0.235	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.013	-0.010	23.589	-0.072	-0.072	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.809	-0.902	26.558	-9.508	-9.508	0.000	0.000	0.000	0.000
183	A	185	GLY	0	0.029	0.030	30.309	0.149	0.149	0.000	0.000	0.000	0.000
184	A	186	HIS	0	-0.050	-0.027	31.776	0.390	0.390	0.000	0.000	0.000	0.000
185	A	187	GLN	0	-0.011	-0.007	34.130	0.486	0.486	0.000	0.000	0.000	0.000
186	A	188	PHE	0	-0.014	-0.007	32.958	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.932	-0.946	33.909	-8.383	-8.383	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.018	0.008	35.881	0.171	0.171	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.045	-0.031	32.031	0.095	0.095	0.000	0.000	0.000	0.000
190	A	192	MET	0	-0.014	-0.006	33.561	-0.214	-0.214	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.084	0.037	33.519	0.257	0.257	0.000	0.000	0.000	0.000
192	A	194	PRO	0	-0.054	0.007	34.476	-0.210	-0.210	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.035	0.017	34.247	-0.071	-0.071	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.003	0.009	35.693	0.230	0.230	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.008	0.000	38.203	-0.050	-0.050	0.000	0.000	0.000	0.000
196	A	198	ARG	1	0.953	0.955	40.598	7.560	7.560	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.003	0.006	42.163	0.053	0.053	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.748	-0.876	41.760	-7.595	-7.595	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.710	0.740	34.313	8.903	8.903	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.059	-0.033	41.304	0.015	0.015	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.047	-0.017	44.473	0.182	0.182	0.000	0.000	0.000	0.000
202	A	204	GLY	0	-0.026	0.003	42.731	0.096	0.096	0.000	0.000	0.000	0.000
203	A	205	GLN	0	-0.035	-0.029	43.521	0.025	0.025	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.005	-0.001	40.242	0.024	0.024	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.005	0.001	42.333	0.067	0.067	0.000	0.000	0.000	0.000
206	A	208	ASN	0	-0.058	-0.025	36.463	0.197	0.197	0.000	0.000	0.000	0.000
207	A	209	TYR	0	0.021	0.000	38.146	-0.261	-0.261	0.000	0.000	0.000	0.000
208	A	210	PHE	0	-0.031	-0.020	34.308	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.854	0.919	37.518	8.386	8.386	0.000	0.000	0.000	0.000
210	A	212	MET	0	-0.009	-0.008	36.590	-0.270	-0.270	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.790	-0.870	38.866	-7.371	-7.371	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.011	-0.023	39.565	-0.167	-0.167	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.873	0.928	40.897	6.887	6.887	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.021	-0.004	39.742	-0.069	-0.069	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.015	0.011	34.377	-0.199	-0.199	0.000	0.000	0.000	0.000
216	A	218	PHE	0	-0.050	-0.020	35.499	-0.194	-0.194	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.035	0.013	36.228	-0.143	-0.143	0.000	0.000	0.000	0.000
218	A	220	GLN	0	0.020	0.000	32.977	-0.310	-0.310	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.008	-0.001	31.575	-0.291	-0.291	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.003	0.003	31.049	-0.313	-0.313	0.000	0.000	0.000	0.000
221	A	223	THR	0	0.050	0.045	31.645	-0.174	-0.174	0.000	0.000	0.000	0.000
222	A	224	GLN	0	-0.019	-0.002	28.639	-0.486	-0.486	0.000	0.000	0.000	0.000
223	A	225	MET	0	-0.023	0.007	26.621	-0.531	-0.531	0.000	0.000	0.000	0.000
224	A	226	SER	0	0.009	-0.010	26.681	-0.320	-0.320	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.870	-0.947	27.333	-10.222	-10.222	0.000	0.000	0.000	0.000
226	A	228	SER	0	-0.113	-0.059	22.775	-0.516	-0.516	0.000	0.000	0.000	0.000
227	A	229	VAL	0	0.008	-0.005	22.477	-0.604	-0.604	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.885	0.937	22.871	10.471	10.471	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.878	0.919	21.782	11.843	11.843	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.057	-0.021	17.026	-0.451	-0.451	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.005	-0.005	18.475	-0.486	-0.486	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.842	-0.920	20.147	-11.529	-11.529	0.000	0.000	0.000	0.000
233	A	235	ARG	1	0.754	0.867	16.062	14.464	14.464	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.035	-0.009	14.172	-0.635	-0.635	0.000	0.000	0.000	0.000
235	A	237	GLY	0	-0.020	0.010	16.178	-0.056	-0.056	0.000	0.000	0.000	0.000
236	A	238	TRP	0	-0.062	-0.038	16.275	0.183	0.183	0.000	0.000	0.000	0.000
237	A	239	GLN	0	-0.032	-0.037	21.376	0.410	0.410	0.000	0.000	0.000	0.000
238	A	240	ALA	0	0.040	0.012	24.617	-0.287	-0.287	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.017	-0.025	26.806	0.004	0.004	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.825	-0.888	23.083	-10.816	-10.816	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.013	0.011	21.572	-0.503	-0.503	0.000	0.000	0.000	0.000
242	A	244	HIS	0	-0.010	-0.006	22.732	0.211	0.211	0.000	0.000	0.000	0.000
243	A	245	HIS	0	0.017	0.007	22.566	0.144	0.144	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.033	0.024	23.367	-0.464	-0.464	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.017	-0.010	22.731	0.428	0.428	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.029	0.017	23.750	-0.522	-0.522	0.000	0.000	0.000	0.000
247	A	249	HIS	0	0.015	-0.011	26.056	0.323	0.323	0.000	0.000	0.000	0.000
248	A	250	GLN	0	0.017	0.022	27.131	0.782	0.782	0.000	0.000	0.000	0.000
249	A	251	ALA	0	-0.003	-0.003	30.329	0.264	0.264	0.000	0.000	0.000	0.000
250	A	252	ASN	0	0.022	-0.033	32.383	0.351	0.351	0.000	0.000	0.000	0.000
251	A	253	THR	0	0.030	0.005	35.255	-0.174	-0.174	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.858	0.915	36.932	7.345	7.345	0.000	0.000	0.000	0.000
253	A	255	ILE	0	-0.013	-0.005	32.464	0.065	0.065	0.000	0.000	0.000	0.000
254	A	256	LEU	0	-0.005	0.012	30.969	-0.107	-0.107	0.000	0.000	0.000	0.000
255	A	257	ALA	0	0.029	0.010	33.105	-0.115	-0.115	0.000	0.000	0.000	0.000
256	A	258	ALA	0	0.003	0.006	35.509	0.021	0.021	0.000	0.000	0.000	0.000
257	A	259	VAL	0	0.000	-0.006	29.049	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	260	ALA	0	-0.022	-0.005	31.347	-0.149	-0.149	0.000	0.000	0.000	0.000
259	A	261	ASP	-1	-0.893	-0.937	32.369	-8.098	-8.098	0.000	0.000	0.000	0.000
260	A	262	GLN	0	-0.080	-0.049	33.058	0.033	0.033	0.000	0.000	0.000	0.000
261	A	263	LEU	0	-0.091	-0.045	27.551	-0.278	-0.278	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.937	-0.954	30.673	-8.643	-8.643	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.053	-0.016	27.870	-0.061	-0.061	0.000	0.000	0.000	0.000
264	A	266	PRO	0	-0.014	-0.017	30.989	0.174	0.174	0.000	0.000	0.000	0.000
265	A	267	VAL	0	0.057	0.009	31.912	-0.264	-0.264	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.897	-0.943	31.908	-9.261	-9.261	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.802	0.908	27.779	9.842	9.842	0.000	0.000	0.000	0.000
268	A	270	VAL	0	-0.032	-0.006	27.982	-0.517	-0.517	0.000	0.000	0.000	0.000
269	A	271	VAL	0	-0.023	-0.003	25.904	0.271	0.271	0.000	0.000	0.000	0.000
270	A	272	SER	0	-0.018	-0.044	28.679	-0.042	-0.042	0.000	0.000	0.000	0.000
271	A	273	ASN	0	0.027	0.004	29.814	-0.078	-0.078	0.000	0.000	0.000	0.000
272	A	274	ILE	0	-0.008	0.013	32.594	0.099	0.099	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.008	0.004	34.278	0.185	0.185	0.000	0.000	0.000	0.000
274	A	276	GLU	-1	-0.820	-0.929	34.989	-8.950	-8.950	0.000	0.000	0.000	0.000
275	A	277	VAL	0	-0.020	-0.007	30.999	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.041	0.027	34.293	0.011	0.011	0.000	0.000	0.000	0.000
277	A	279	ASN	0	-0.034	-0.023	31.215	-0.614	-0.614	0.000	0.000	0.000	0.000
278	A	280	THR	0	0.012	0.004	28.917	0.031	0.031	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.018	0.001	27.387	-0.453	-0.453	0.000	0.000	0.000	0.000
280	A	282	ALA	0	-0.007	0.025	22.910	-0.270	-0.270	0.000	0.000	0.000	0.000
281	A	283	ALA	0	-0.018	0.006	23.080	-0.681	-0.681	0.000	0.000	0.000	0.000
282	A	284	SER	0	-0.049	-0.028	24.786	-0.141	-0.141	0.000	0.000	0.000	0.000
283	A	285	ILE	0	0.030	0.020	21.131	0.068	0.068	0.000	0.000	0.000	0.000
284	A	286	PRO	0	0.016	0.014	20.333	0.099	0.099	0.000	0.000	0.000	0.000
285	A	287	LEU	0	0.001	-0.007	22.380	0.175	0.175	0.000	0.000	0.000	0.000
286	A	288	ALA	0	0.003	0.016	25.917	0.318	0.318	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.024	-0.011	19.687	0.200	0.200	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.014	0.003	23.911	0.155	0.155	0.000	0.000	0.000	0.000
289	A	291	HIS	0	-0.030	-0.010	25.493	0.135	0.135	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.041	0.005	26.756	0.314	0.314	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.008	-0.004	23.056	0.191	0.191	0.000	0.000	0.000	0.000
292	A	294	ARG	1	0.862	0.931	26.434	11.160	11.160	0.000	0.000	0.000	0.000
293	A	295	GLN	0	-0.035	-0.017	29.848	0.434	0.434	0.000	0.000	0.000	0.000
294	A	296	GLY	0	-0.017	0.001	28.495	0.247	0.247	0.000	0.000	0.000	0.000
295	A	297	ILE	0	-0.045	-0.014	27.842	0.003	0.003	0.000	0.000	0.000	0.000
296	A	298	LEU	0	-0.089	-0.032	22.534	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	299	ARG	1	0.930	0.957	23.585	11.573	11.573	0.000	0.000	0.000	0.000
298	A	300	ASP	-1	-0.783	-0.894	20.968	-14.292	-14.292	0.000	0.000	0.000	0.000
299	A	301	GLY	0	-0.013	0.002	17.927	0.426	0.426	0.000	0.000	0.000	0.000
300	A	302	GLY	0	-0.052	-0.024	18.963	0.086	0.086	0.000	0.000	0.000	0.000
301	A	303	ASN	0	-0.046	-0.013	18.793	-1.227	-1.227	0.000	0.000	0.000	0.000
302	A	304	MET	0	0.006	0.013	18.664	0.545	0.545	0.000	0.000	0.000	0.000
303	A	305	VAL	0	0.015	0.012	18.555	-0.699	-0.699	0.000	0.000	0.000	0.000
304	A	306	LEU	0	-0.002	0.006	17.197	0.566	0.566	0.000	0.000	0.000	0.000
305	A	307	THR	0	0.002	-0.013	20.643	-0.094	-0.094	0.000	0.000	0.000	0.000
306	A	308	GLY	0	0.056	-0.004	22.942	0.211	0.211	0.000	0.000	0.000	0.000
307	A	309	PHE	0	0.029	0.003	24.816	-0.060	-0.060	0.000	0.000	0.000	0.000
308	A	310	GLY	0	0.013	0.011	27.357	0.120	0.120	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.042	0.022	28.916	0.121	0.121	0.000	0.000	0.000	0.000
310	A	312	GLY	0	-0.020	0.021	28.117	-0.498	-0.498	0.000	0.000	0.000	0.000
311	A	313	LEU	0	0.004	-0.009	29.455	0.199	0.199	0.000	0.000	0.000	0.000
312	A	314	THR	0	-0.043	-0.029	24.610	-0.401	-0.401	0.000	0.000	0.000	0.000
313	A	315	TRP	0	0.034	0.005	24.005	0.507	0.507	0.000	0.000	0.000	0.000
314	A	316	GLY	0	0.017	0.003	20.819	-0.492	-0.492	0.000	0.000	0.000	0.000
315	A	317	SER	0	-0.013	-0.020	19.827	0.719	0.719	0.000	0.000	0.000	0.000
316	A	318	VAL	0	-0.017	-0.006	14.240	-0.663	-0.663	0.000	0.000	0.000	0.000
317	A	319	ALA	0	0.029	0.025	15.486	0.982	0.982	0.000	0.000	0.000	0.000
318	A	320	LEU	0	0.008	-0.004	13.913	-1.388	-1.388	0.000	0.000	0.000	0.000
319	A	321	ARG	1	0.905	0.955	11.397	19.753	19.753	0.000	0.000	0.000	0.000
320	A	322	TRP	0	0.042	-0.001	15.347	-1.498	-1.498	0.000	0.000	0.000	0.000
321	A	323	PRO	0	0.031	0.016	14.587	0.469	0.469	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.797	0.876	16.708	15.534	15.534	0.000	0.000	0.000	0.000
323	A	325	ILE	0	-0.070	-0.013	16.750	-0.394	-0.394	0.000	0.000	0.000	0.000
324	A	326	VAL	0	0.033	0.023	19.957	0.922	0.922	0.000	0.000	0.000	0.000
325	A	327	PRO	0	-0.018	0.004	22.342	-0.108	-0.108	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)