FMO DATABASE

FMODB ID: 3JR5L

Calculation Name: 4I84-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I84

Chain ID: A

ChEMBL ID:

UniProt ID: P44602

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4154665.357539
FMO2-HF: Nuclear repulsion	4043327.95133
FMO2-HF: Total energy	-111337.406209
FMO2-MP2: Total energy	-111668.9062

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:1:ARG)

Summations of interaction energy for fragment #1(A:1: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.
-59.383	-46.577	22.266	-16.521	-18.549	-0.169

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.806 / q_NPA : 0.861

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	3	LEU	0	0.011	0.017	3.270	1.898	3.740	0.011	-0.855	-0.998	0.001
4	A	4	PRO	0	-0.042	-0.016	3.210	-6.701	-5.811	0.082	-0.416	-0.556	-0.003
5	A	5	GLN	0	-0.005	0.011	3.051	5.904	6.455	0.072	-0.152	-0.471	0.000
6	A	6	GLY	0	0.010	-0.011	5.881	-0.819	-0.819	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.004	-0.006	9.280	-0.102	-0.102	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.000	0.015	11.801	1.352	1.352	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.004	-0.012	15.221	-0.528	-0.528	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.029	-0.008	17.626	0.779	0.779	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.016	0.012	20.048	0.723	0.723	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.047	0.027	21.632	-0.555	-0.555	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.961	-0.978	22.211	-11.304	-11.304	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.025	-0.009	18.182	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.071	-0.022	18.261	0.270	0.270	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.048	0.017	11.496	-0.109	-0.109	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.003	0.023	14.652	0.199	0.199	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.010	-0.010	9.632	-1.440	-1.440	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.026	0.010	12.729	0.737	0.737	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.004	0.009	13.402	-0.125	-0.125	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.017	-0.010	11.072	-1.874	-1.874	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.896	0.940	11.476	14.474	14.474	0.000	0.000	0.000	0.000
23	A	23	MET	0	0.010	0.027	8.184	0.460	0.460	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.032	-0.028	11.892	0.225	0.225	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.024	-0.017	12.112	0.022	0.022	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.867	-0.932	16.247	-13.096	-13.096	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.044	-0.046	19.968	-0.616	-0.616	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.924	0.954	21.249	12.672	12.672	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.032	0.030	24.162	0.392	0.392	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.018	0.001	24.783	-0.463	-0.463	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.039	0.023	22.929	-0.339	-0.339	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.046	-0.002	18.816	0.089	0.089	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.015	-0.028	17.532	0.506	0.506	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.042	-0.011	13.074	0.486	0.486	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.760	-0.885	13.592	-20.028	-20.028	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.005	-0.031	8.183	-0.259	-0.259	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.017	0.023	5.470	0.490	0.490	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.006	-0.017	2.986	-2.308	-0.659	0.150	-0.677	-1.122	-0.004
39	A	39	PHE	0	0.037	0.009	4.889	4.895	4.895	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.732	-0.836	1.812	-141.512	-139.064	18.763	-11.564	-9.646	-0.150
41	A	41	ILE	0	0.001	0.005	4.941	4.897	5.009	-0.001	-0.017	-0.093	0.000
42	A	42	GLY	0	0.045	0.018	6.316	0.343	0.343	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.022	-0.003	7.070	3.693	3.693	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.031	-0.019	10.562	0.541	0.541	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.860	0.958	7.304	25.469	25.469	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.884	-0.949	10.563	-16.752	-16.752	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.012	0.006	9.472	-0.590	-0.590	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.853	-0.926	12.231	-13.992	-13.992	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.026	-0.017	13.391	-0.110	-0.110	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.888	0.948	17.674	13.886	13.886	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.027	-0.036	20.837	0.036	0.036	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.026	23.164	0.327	0.327	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.813	-0.911	26.775	-10.283	-10.283	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.007	-0.022	26.254	-0.470	-0.470	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.060	-0.040	26.311	-0.440	-0.440	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.032	0.010	24.346	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.011	0.009	20.836	-0.396	-0.396	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.008	0.007	17.392	0.268	0.268	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.061	-0.057	15.393	-1.099	-1.099	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.011	0.000	11.915	-0.208	-0.208	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.836	0.903	12.874	17.724	17.724	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.046	-0.026	6.743	-0.352	-0.352	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.083	-0.054	9.979	1.492	1.492	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.042	0.037	7.614	1.721	1.721	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.019	-0.015	7.273	1.003	1.003	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.038	-0.015	2.613	-0.449	1.707	1.726	-1.112	-2.769	0.004
67	A	67	ALA	0	0.015	0.011	4.147	1.145	1.438	0.001	-0.066	-0.228	0.000
68	A	68	SER	0	-0.007	-0.008	2.666	-20.207	-18.441	1.100	-1.226	-1.641	-0.016
69	A	69	GLN	0	-0.038	-0.014	2.683	14.888	15.986	0.363	-0.433	-1.028	-0.001
70	A	70	ILE	0	-0.029	-0.020	4.808	-1.134	-1.133	-0.001	-0.003	0.003	0.000
71	A	71	GLN	0	0.022	-0.018	6.503	5.413	5.413	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.004	0.021	9.792	2.493	2.493	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.926	0.967	11.632	17.360	17.360	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.023	0.011	11.909	-1.187	-1.187	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.038	-0.020	14.447	0.889	0.889	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.033	0.018	17.403	-0.458	-0.458	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.039	-0.026	19.861	-0.132	-0.132	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.053	0.032	22.483	0.630	0.630	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.755	0.888	21.182	11.494	11.494	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.047	0.023	14.675	-0.196	-0.196	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.012	-0.004	16.310	0.166	0.166	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.007	-0.005	8.402	-0.634	-0.634	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.014	0.006	12.615	0.507	0.507	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.027	-0.007	5.728	1.873	1.873	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.037	0.004	10.095	-0.226	-0.226	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.105	-0.046	7.007	3.159	3.159	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.014	0.008	8.284	-0.671	-0.671	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.047	-0.023	7.446	-4.254	-4.254	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.005	0.001	5.876	3.317	3.317	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.015	0.027	8.087	-3.019	-3.019	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.032	0.001	9.170	1.020	1.020	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.025	0.006	11.914	0.541	0.541	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.037	-0.028	14.773	-0.698	-0.698	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.003	0.037	12.090	0.095	0.095	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-1.009	-1.009	14.142	-14.535	-14.535	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.006	-0.001	12.724	-0.759	-0.759	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.059	-0.030	16.578	1.458	1.458	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.029	0.019	17.547	-0.204	-0.204	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.011	0.009	20.735	0.546	0.546	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.013	0.001	21.701	0.544	0.544	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.009	0.011	14.383	-0.574	-0.574	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.003	-0.007	17.408	0.632	0.632	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.022	0.014	12.895	-0.948	-0.948	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.010	0.000	13.647	0.806	0.806	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.030	-0.015	11.604	-1.328	-1.328	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.760	0.874	13.777	14.747	14.747	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.760	-0.885	15.508	-19.814	-19.814	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.017	0.033	17.330	1.090	1.090	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.934	-0.947	18.780	-15.097	-15.097	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.944	0.964	19.956	13.707	13.707	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.049	-0.004	21.159	0.471	0.471	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.006	-0.015	23.177	0.372	0.372	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.912	-0.958	25.898	-11.415	-11.415	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.035	-0.024	27.337	0.197	0.197	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.053	0.028	30.496	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.003	-0.019	31.743	-0.451	-0.451	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.110	0.056	28.852	-0.130	-0.130	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.004	-0.023	28.453	-0.459	-0.459	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.023	0.000	28.570	0.015	0.015	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.042	0.034	24.102	-0.411	-0.411	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.966	0.983	24.212	11.206	11.206	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.012	-0.002	17.217	-0.210	-0.210	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.040	-0.026	20.642	0.412	0.412	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.806	0.872	17.728	15.051	15.051	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.985	0.996	14.137	21.337	21.337	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.052	-0.032	18.315	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.922	0.971	20.761	14.166	14.166	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.853	-0.943	23.393	-12.067	-12.067	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.006	0.007	25.724	0.358	0.358	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.044	-0.010	23.442	-0.465	-0.465	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.034	0.006	18.993	-0.567	-0.567	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.038	-0.013	15.142	0.092	0.092	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.918	0.953	9.387	28.078	28.078	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.922	-0.957	15.434	-15.896	-15.896	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.012	0.008	12.285	-1.614	-1.614	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.041	-0.027	11.600	1.199	1.199	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.006	-0.004	11.239	-2.339	-2.339	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.020	-0.007	11.895	1.655	1.655	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.004	-0.004	12.356	-2.926	-2.926	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.953	0.975	12.359	23.254	23.254	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.022	0.026	15.136	0.586	0.586	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.957	0.992	16.151	14.583	14.583	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.020	-0.013	15.926	-0.654	-0.654	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.907	0.955	18.923	12.892	12.892	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.014	-0.010	21.433	-0.465	-0.465	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.910	0.947	23.218	12.003	12.003	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.788	-0.876	25.552	-10.891	-10.891	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.028	-0.031	20.892	0.346	0.346	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.006	0.016	18.811	-0.543	-0.543	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.044	-0.004	19.811	0.556	0.556	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.013	0.011	15.497	-0.988	-0.988	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.002	-0.013	16.728	0.589	0.589	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.059	0.013	15.801	-1.187	-1.187	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.737	-0.829	16.310	-15.873	-15.873	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.980	1.023	15.992	17.038	17.038	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.069	-0.031	15.873	-1.278	-1.278	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.001	-0.003	16.107	1.026	1.026	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.006	-0.012	16.691	-1.892	-1.892	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.905	-0.969	17.379	-16.811	-16.811	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.006	0.020	18.787	0.276	0.276	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.970	-0.986	19.698	-12.587	-12.587	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.025	-0.015	19.487	-0.759	-0.759	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.885	-0.942	22.055	-10.848	-10.848	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.011	-0.006	24.307	-0.364	-0.364	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.005	-0.006	25.819	0.511	0.511	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.014	-0.013	29.361	-0.259	-0.259	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.011	-0.003	31.264	0.456	0.456	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.000	0.024	27.830	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.906	0.960	26.406	11.548	11.548	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.028	-0.001	22.728	-0.528	-0.528	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.017	-0.011	23.157	0.614	0.614	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.007	0.012	20.290	-0.748	-0.748	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.004	-0.030	21.007	0.608	0.608	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.010	-0.012	20.703	-0.512	-0.512	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.081	0.044	21.871	0.633	0.633	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.026	-0.022	23.179	0.608	0.608	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.010	-0.018	22.661	-1.205	-1.205	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.011	-0.001	21.745	0.542	0.542	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.022	-0.015	23.457	-0.534	-0.534	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.035	-0.018	21.289	0.233	0.233	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.003	0.012	25.371	-0.231	-0.231	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.016	-0.015	28.015	-0.170	-0.170	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.044	-0.012	29.853	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.910	-0.962	30.597	-9.718	-9.718	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.015	0.001	26.136	-0.482	-0.482	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.059	-0.012	27.517	0.276	0.276	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.017	0.014	25.832	-0.421	-0.421	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.051	-0.019	27.212	0.485	0.485	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.032	0.007	27.262	-0.411	-0.411	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.011	0.004	24.415	0.129	0.129	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.030	-0.023	26.411	0.078	0.078	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.837	-0.917	23.886	-12.255	-12.255	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.763	-0.869	22.216	-14.509	-14.509	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.104	-0.073	24.297	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.047	0.015	24.644	0.313	0.313	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.005	0.009	20.598	-0.187	-0.187	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.034	-0.019	22.944	0.226	0.226	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.018	-0.005	22.164	-0.419	-0.419	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.004	0.001	20.571	0.445	0.445	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.027	-0.017	20.605	-0.828	-0.828	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.016	-0.009	20.338	0.845	0.845	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.011	-0.005	21.093	-1.319	-1.319	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.862	-0.935	21.755	-11.867	-11.867	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.021	0.040	22.589	0.150	0.150	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.044	-0.031	23.520	0.687	0.687	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.005	0.006	23.118	-0.553	-0.553	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.933	0.971	25.615	10.933	10.933	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.002	-0.008	27.087	-0.461	-0.461	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.107	0.073	29.088	0.362	0.362	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.878	-0.939	30.315	-9.112	-9.112	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.008	-0.009	26.631	-0.470	-0.470	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.064	-0.023	27.114	0.555	0.555	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.013	0.016	24.664	-0.534	-0.534	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.034	0.014	25.342	0.074	0.074	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.041	0.021	24.848	-0.619	-0.619	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.881	0.954	25.811	10.431	10.431	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.119	0.077	27.360	-0.251	-0.251	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.793	0.896	27.203	11.104	11.104	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.021	-0.006	32.276	0.046	0.046	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.012	-0.018	30.372	-0.091	-0.091	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.027	0.026	32.514	0.051	0.051	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.036	-0.005	26.771	0.063	0.063	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.772	-0.856	29.862	-9.467	-9.467	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.058	-0.030	26.904	-0.323	-0.323	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.005	-0.013	24.929	0.333	0.333	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.010	-0.002	25.338	-0.569	-0.569	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.024	-0.005	24.546	0.414	0.414	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.010	-0.022	25.591	-0.888	-0.888	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.036	-0.048	26.476	0.931	0.931	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.105	0.058	26.878	-0.102	-0.102	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.040	0.000	27.818	0.343	0.343	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.040	-0.006	26.631	-0.467	-0.467	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.942	-0.989	29.601	-9.275	-9.275	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.003	0.010	30.993	-0.280	-0.280	0.000	0.000	0.000	0.000
235	A	235	THR	0	0.010	-0.017	32.874	0.327	0.327	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.904	0.971	35.271	7.373	7.373	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.015	-0.002	36.615	0.138	0.138	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.001	-0.019	39.255	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.023	-0.028	42.418	-0.053	-0.053	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.936	0.992	38.120	7.953	7.953	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.027	-0.012	34.365	0.067	0.067	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.027	0.022	34.961	0.282	0.282	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.930	0.979	34.654	8.908	8.908	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.028	0.009	30.757	-0.331	-0.331	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.047	-0.028	31.310	0.372	0.372	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.004	0.005	29.611	-0.452	-0.452	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.066	-0.053	29.695	0.328	0.328	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.024	0.008	28.601	-0.457	-0.457	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.800	-0.887	30.465	-9.449	-9.449	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.881	-0.936	30.571	-9.225	-9.225	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.011	0.000	30.127	-0.417	-0.417	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.037	-0.028	29.411	0.402	0.402	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.041	-0.019	30.036	-0.381	-0.381	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.072	0.010	28.172	0.620	0.620	0.000	0.000	0.000	0.000
255	A	255	ASN	0	0.007	-0.012	31.690	-0.168	-0.168	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.934	0.971	29.728	9.908	9.908	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.029	0.015	30.690	-0.265	-0.265	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.932	-0.974	31.422	-8.779	-8.779	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.010	0.004	31.627	-0.249	-0.249	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.971	0.975	33.732	9.007	9.007	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.075	0.045	34.508	-0.278	-0.278	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.884	-0.947	36.497	-7.996	-7.996	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.117	-0.046	38.349	0.341	0.341	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.902	-0.965	38.283	-7.698	-7.698	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.020	0.009	35.014	-0.292	-0.292	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.041	-0.011	35.696	0.241	0.241	0.000	0.000	0.000	0.000
267	A	267	PHE	0	0.037	0.014	33.803	-0.346	-0.346	0.000	0.000	0.000	0.000
268	A	268	THR	0	0.017	-0.013	34.551	0.370	0.370	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.009	0.012	33.292	-0.509	-0.509	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.853	-0.914	33.472	-8.998	-8.998	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.034	0.015	37.018	0.139	0.139	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.946	0.955	37.055	8.538	8.538	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.126	-0.064	35.779	-0.114	-0.114	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.942	0.978	38.407	7.562	7.562	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.037	0.040	34.363	-0.203	-0.203	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.785	0.890	34.541	9.278	9.278	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.025	0.016	34.898	-0.284	-0.284	0.000	0.000	0.000	0.000
278	A	278	THR	0	0.022	0.010	34.640	0.363	0.363	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.031	-0.001	34.562	-0.343	-0.343	0.000	0.000	0.000	0.000
280	A	280	GLN	0	0.026	0.022	33.637	0.325	0.325	0.000	0.000	0.000	0.000
281	A	281	THR	0	0.022	-0.008	36.533	-0.032	-0.032	0.000	0.000	0.000	0.000
282	A	282	GLY	0	-0.029	-0.012	36.809	-0.137	-0.137	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.056	-0.010	35.148	-0.108	-0.108	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.909	0.953	35.645	8.973	8.973	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.053	0.030	35.957	-0.260	-0.260	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.091	-0.044	37.894	0.283	0.283	0.000	0.000	0.000	0.000
287	A	287	SER	0	0.041	-0.011	38.805	-0.168	-0.168	0.000	0.000	0.000	0.000
288	A	288	PRO	0	-0.044	-0.001	40.986	0.167	0.167	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.924	0.977	42.300	7.439	7.439	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.023	0.016	39.215	-0.236	-0.236	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.067	-0.026	40.172	0.379	0.379	0.000	0.000	0.000	0.000
292	A	292	PHE	0	0.056	0.007	37.969	-0.248	-0.248	0.000	0.000	0.000	0.000
293	A	293	THR	0	-0.019	-0.014	39.444	0.230	0.230	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.051	0.017	39.147	-0.266	-0.266	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.884	0.951	40.678	7.446	7.446	0.000	0.000	0.000	0.000
296	A	296	SER	0	-0.023	-0.029	41.703	0.265	0.265	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.028	0.028	39.752	-0.225	-0.225	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.020	-0.013	40.133	0.302	0.302	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.029	0.028	39.588	-0.228	-0.228	0.000	0.000	0.000	0.000
300	A	300	ASN	0	-0.072	-0.042	39.388	0.088	0.088	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.073	0.038	39.483	-0.170	-0.170	0.000	0.000	0.000	0.000

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