FMO DATABASE

FMODB ID: M9V8Z

Calculation Name: 4UUC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UUC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WXH4

Base Structure: X-ray

Registration Date: 2023-09-26

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2319412.745333
FMO2-HF: Nuclear repulsion	2236567.001081
FMO2-HF: Total energy	-82845.744251
FMO2-MP2: Total energy	-83085.590803

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:66:ARG)

Summations of interaction energy for fragment #1(A:66: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.
-135.803	-120.338	26.586	-19.453	-22.597	-0.209

Interaction energy analysis for fragmet #1(A:66:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.810 / q_NPA : 0.893

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	68	PRO	0	0.067	0.008	3.342	-10.510	-6.623	0.008	-2.089	-1.806	0.006
4	A	69	LEU	0	0.015	0.026	6.000	-1.403	-1.403	0.000	0.000	0.000	0.000
5	A	70	HIS	0	-0.004	0.009	2.493	-2.101	0.769	2.380	-1.682	-3.569	-0.010
6	A	71	GLU	-1	-0.830	-0.908	2.005	-110.045	-105.814	8.114	-5.840	-6.505	-0.069
7	A	72	ALA	0	-0.041	-0.024	3.215	6.204	5.826	0.048	0.673	-0.343	0.001
8	A	73	ALA	0	-0.017	-0.021	5.741	3.760	3.760	0.000	0.000	0.000	0.000
9	A	74	ALA	0	0.000	0.000	2.443	4.044	4.579	0.625	-0.372	-0.788	-0.002
10	A	75	GLN	0	-0.068	-0.036	4.544	12.224	12.329	-0.001	-0.013	-0.090	0.000
11	A	76	GLY	0	0.044	0.044	6.622	4.240	4.240	0.000	0.000	0.000	0.000
12	A	77	ARG	1	0.921	0.955	8.554	30.395	30.395	0.000	0.000	0.000	0.000
13	A	78	LEU	0	0.037	0.005	10.600	-0.367	-0.367	0.000	0.000	0.000	0.000
14	A	79	LEU	0	0.033	0.011	13.228	0.078	0.078	0.000	0.000	0.000	0.000
15	A	80	ALA	0	0.026	0.026	10.756	0.555	0.555	0.000	0.000	0.000	0.000
16	A	81	LEU	0	0.018	0.013	9.206	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	82	LYS	1	0.964	0.966	11.594	17.746	17.746	0.000	0.000	0.000	0.000
18	A	83	THR	0	-0.010	-0.004	14.946	1.231	1.231	0.000	0.000	0.000	0.000
19	A	84	LEU	0	-0.023	-0.022	9.175	0.451	0.451	0.000	0.000	0.000	0.000
20	A	85	ILE	0	-0.011	-0.012	13.101	0.388	0.388	0.000	0.000	0.000	0.000
21	A	86	ALA	0	-0.018	0.000	14.719	0.820	0.820	0.000	0.000	0.000	0.000
22	A	87	GLN	0	-0.043	-0.017	15.251	1.227	1.227	0.000	0.000	0.000	0.000
23	A	88	GLY	0	0.017	0.023	15.835	0.517	0.517	0.000	0.000	0.000	0.000
24	A	89	VAL	0	-0.079	-0.028	10.026	-0.363	-0.363	0.000	0.000	0.000	0.000
25	A	90	ASN	0	0.029	0.000	9.454	1.002	1.002	0.000	0.000	0.000	0.000
26	A	91	VAL	0	0.038	0.013	9.061	-2.445	-2.445	0.000	0.000	0.000	0.000
27	A	92	ASN	0	-0.016	-0.013	9.819	-2.331	-2.331	0.000	0.000	0.000	0.000
28	A	93	LEU	0	-0.041	-0.003	4.133	0.498	0.616	-0.001	-0.010	-0.107	0.000
29	A	94	VAL	0	-0.036	-0.016	5.888	-2.663	-2.663	0.000	0.000	0.000	0.000
30	A	95	THR	0	0.015	0.001	2.406	1.084	2.730	0.885	-0.976	-1.555	0.000
31	A	96	ILE	0	0.071	0.023	4.854	0.989	1.041	-0.001	-0.012	-0.039	0.000
32	A	97	ASN	0	-0.019	-0.003	6.933	3.264	3.264	0.000	0.000	0.000	0.000
33	A	98	ARG	1	0.959	0.963	8.402	18.866	18.866	0.000	0.000	0.000	0.000
34	A	99	VAL	0	0.007	0.021	4.989	1.291	1.291	0.000	0.000	0.000	0.000
35	A	100	SER	0	0.058	0.030	5.697	-2.115	-2.115	0.000	0.000	0.000	0.000
36	A	101	SER	0	0.098	0.016	6.144	-5.246	-5.246	0.000	0.000	0.000	0.000
37	A	102	LEU	0	0.046	0.036	7.092	-1.058	-1.058	0.000	0.000	0.000	0.000
38	A	103	HIS	0	-0.002	0.005	7.607	-1.053	-1.053	0.000	0.000	0.000	0.000
39	A	104	GLU	-1	-0.770	-0.877	1.891	-126.282	-123.883	14.529	-9.132	-7.795	-0.135
40	A	105	ALA	0	0.006	0.006	5.710	1.253	1.253	0.000	0.000	0.000	0.000
41	A	106	CYS	0	-0.052	-0.012	8.254	2.676	2.676	0.000	0.000	0.000	0.000
42	A	107	LEU	0	-0.033	-0.013	6.867	1.970	1.970	0.000	0.000	0.000	0.000
43	A	108	GLY	0	0.013	0.007	8.378	1.187	1.187	0.000	0.000	0.000	0.000
44	A	109	GLY	0	0.008	0.006	9.245	1.857	1.857	0.000	0.000	0.000	0.000
45	A	110	HIS	0	-0.012	-0.001	8.202	4.031	4.031	0.000	0.000	0.000	0.000
46	A	111	VAL	0	0.059	0.004	12.227	-0.574	-0.574	0.000	0.000	0.000	0.000
47	A	112	ALA	0	-0.009	0.000	15.232	0.257	0.257	0.000	0.000	0.000	0.000
48	A	113	CYS	0	-0.023	-0.009	10.537	-0.083	-0.083	0.000	0.000	0.000	0.000
49	A	114	ALA	0	0.041	0.020	12.417	-0.275	-0.275	0.000	0.000	0.000	0.000
50	A	115	LYS	1	0.985	0.996	13.180	14.452	14.452	0.000	0.000	0.000	0.000
51	A	116	ALA	0	-0.003	0.009	14.617	0.587	0.587	0.000	0.000	0.000	0.000
52	A	117	LEU	0	-0.025	-0.007	9.626	0.026	0.026	0.000	0.000	0.000	0.000
53	A	118	LEU	0	-0.019	-0.012	14.254	0.411	0.411	0.000	0.000	0.000	0.000
54	A	119	GLU	-1	-0.933	-0.973	17.037	-14.482	-14.482	0.000	0.000	0.000	0.000
55	A	120	ASN	0	-0.100	-0.055	16.124	1.057	1.057	0.000	0.000	0.000	0.000
56	A	121	GLY	0	0.025	0.016	16.410	-0.359	-0.359	0.000	0.000	0.000	0.000
57	A	122	ALA	0	-0.029	-0.008	13.294	-0.263	-0.263	0.000	0.000	0.000	0.000
58	A	123	HIS	0	0.005	0.000	13.699	1.076	1.076	0.000	0.000	0.000	0.000
59	A	124	VAL	0	0.046	0.020	14.897	-1.227	-1.227	0.000	0.000	0.000	0.000
60	A	125	ASN	0	-0.041	-0.016	16.962	-0.274	-0.274	0.000	0.000	0.000	0.000
61	A	126	GLY	0	-0.004	0.009	13.997	0.423	0.423	0.000	0.000	0.000	0.000
62	A	127	VAL	0	0.006	-0.004	14.403	-0.701	-0.701	0.000	0.000	0.000	0.000
63	A	128	THR	0	-0.026	-0.007	9.861	0.294	0.294	0.000	0.000	0.000	0.000
64	A	129	VAL	0	-0.006	-0.016	11.586	1.391	1.391	0.000	0.000	0.000	0.000
65	A	130	HIS	0	-0.014	-0.006	11.369	1.794	1.794	0.000	0.000	0.000	0.000
66	A	131	GLY	0	0.047	0.035	14.539	0.645	0.645	0.000	0.000	0.000	0.000
67	A	132	ALA	0	-0.022	-0.002	12.120	0.647	0.647	0.000	0.000	0.000	0.000
68	A	133	THR	0	0.068	0.022	13.527	-0.712	-0.712	0.000	0.000	0.000	0.000
69	A	134	PRO	0	0.000	-0.013	12.485	-0.765	-0.765	0.000	0.000	0.000	0.000
70	A	135	LEU	0	0.078	0.042	13.543	-0.387	-0.387	0.000	0.000	0.000	0.000
71	A	136	PHE	0	0.012	0.002	14.157	0.223	0.223	0.000	0.000	0.000	0.000
72	A	137	ASN	0	0.015	-0.016	9.332	1.510	1.510	0.000	0.000	0.000	0.000
73	A	138	ALA	0	-0.015	-0.001	12.771	-0.339	-0.339	0.000	0.000	0.000	0.000
74	A	139	CYS	0	-0.028	-0.002	14.542	0.900	0.900	0.000	0.000	0.000	0.000
75	A	140	CYS	0	-0.068	-0.027	13.106	0.555	0.555	0.000	0.000	0.000	0.000
76	A	141	SER	0	-0.026	-0.013	12.379	1.122	1.122	0.000	0.000	0.000	0.000
77	A	142	GLY	0	0.025	0.009	14.212	0.587	0.587	0.000	0.000	0.000	0.000
78	A	143	SER	0	-0.014	0.001	15.573	1.048	1.048	0.000	0.000	0.000	0.000
79	A	144	ALA	0	0.101	0.034	17.426	-0.241	-0.241	0.000	0.000	0.000	0.000
80	A	145	ALA	0	-0.007	0.000	18.614	0.191	0.191	0.000	0.000	0.000	0.000
81	A	146	CYS	0	-0.036	-0.010	14.366	-0.500	-0.500	0.000	0.000	0.000	0.000
82	A	147	VAL	0	0.010	0.003	16.914	-0.055	-0.055	0.000	0.000	0.000	0.000
83	A	148	ASN	0	0.042	0.012	19.239	0.400	0.400	0.000	0.000	0.000	0.000
84	A	149	VAL	0	0.021	0.024	17.132	0.172	0.172	0.000	0.000	0.000	0.000
85	A	150	LEU	0	-0.031	-0.028	14.883	-0.063	-0.063	0.000	0.000	0.000	0.000
86	A	151	LEU	0	-0.009	-0.009	18.940	0.258	0.258	0.000	0.000	0.000	0.000
87	A	152	GLU	-1	-0.951	-0.964	22.538	-12.614	-12.614	0.000	0.000	0.000	0.000
88	A	153	PHE	0	-0.062	-0.032	20.061	0.257	0.257	0.000	0.000	0.000	0.000
89	A	154	GLY	0	0.020	0.016	22.058	-0.193	-0.193	0.000	0.000	0.000	0.000
90	A	155	ALA	0	-0.055	-0.028	19.578	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	156	LYS	1	0.877	0.939	21.354	13.455	13.455	0.000	0.000	0.000	0.000
92	A	157	ALA	0	0.061	0.022	22.083	-0.518	-0.518	0.000	0.000	0.000	0.000
93	A	158	GLN	0	0.003	0.001	23.695	-0.165	-0.165	0.000	0.000	0.000	0.000
94	A	159	LEU	0	-0.066	-0.031	19.539	0.091	0.091	0.000	0.000	0.000	0.000
95	A	160	GLU	-1	-0.830	-0.923	23.414	-12.427	-12.427	0.000	0.000	0.000	0.000
96	A	161	VAL	0	0.022	-0.009	24.016	-0.409	-0.409	0.000	0.000	0.000	0.000
97	A	162	HIS	0	-0.022	-0.005	22.550	-0.292	-0.292	0.000	0.000	0.000	0.000
98	A	163	LEU	0	-0.053	-0.010	18.603	-0.782	-0.782	0.000	0.000	0.000	0.000
99	A	164	ALA	0	0.019	0.021	17.354	0.567	0.567	0.000	0.000	0.000	0.000
100	A	165	SER	0	0.007	0.013	19.404	0.036	0.036	0.000	0.000	0.000	0.000
101	A	166	PRO	0	0.041	0.002	19.244	-0.143	-0.143	0.000	0.000	0.000	0.000
102	A	167	ILE	0	0.077	0.034	20.383	-0.184	-0.184	0.000	0.000	0.000	0.000
103	A	168	HIS	1	0.807	0.896	23.401	11.830	11.830	0.000	0.000	0.000	0.000
104	A	169	GLU	-1	-0.796	-0.878	17.133	-16.266	-16.266	0.000	0.000	0.000	0.000
105	A	170	ALA	0	0.009	-0.002	20.478	-0.098	-0.098	0.000	0.000	0.000	0.000
106	A	171	VAL	0	0.005	0.010	21.320	0.151	0.151	0.000	0.000	0.000	0.000
107	A	172	LYS	1	0.946	0.988	20.519	14.637	14.637	0.000	0.000	0.000	0.000
108	A	173	ARG	1	0.791	0.881	14.566	18.819	18.819	0.000	0.000	0.000	0.000
109	A	174	GLY	0	-0.010	0.004	21.573	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	175	HIS	0	-0.008	0.014	17.666	0.784	0.784	0.000	0.000	0.000	0.000
111	A	176	ARG	1	0.936	0.931	22.823	10.545	10.545	0.000	0.000	0.000	0.000
112	A	177	GLU	-1	-0.917	-0.952	24.172	-12.012	-12.012	0.000	0.000	0.000	0.000
113	A	178	CYS	0	-0.013	-0.003	20.393	-0.163	-0.163	0.000	0.000	0.000	0.000
114	A	179	MET	0	-0.009	0.003	22.926	0.075	0.075	0.000	0.000	0.000	0.000
115	A	180	GLU	-1	-0.843	-0.920	25.538	-9.902	-9.902	0.000	0.000	0.000	0.000
116	A	181	ILE	0	0.016	0.020	23.450	0.262	0.262	0.000	0.000	0.000	0.000
117	A	182	LEU	0	-0.011	-0.002	21.902	0.108	0.108	0.000	0.000	0.000	0.000
118	A	183	LEU	0	-0.023	-0.012	25.909	0.224	0.224	0.000	0.000	0.000	0.000
119	A	184	ALA	0	-0.013	0.004	29.264	0.307	0.307	0.000	0.000	0.000	0.000
120	A	185	ASN	0	-0.099	-0.061	26.845	0.148	0.148	0.000	0.000	0.000	0.000
121	A	186	ASN	0	-0.026	-0.011	28.942	0.083	0.083	0.000	0.000	0.000	0.000
122	A	187	VAL	0	-0.042	-0.007	25.797	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	188	ASN	0	0.003	-0.004	29.228	0.341	0.341	0.000	0.000	0.000	0.000
124	A	189	ILE	0	0.050	0.020	30.966	-0.356	-0.356	0.000	0.000	0.000	0.000
125	A	190	ASP	-1	-0.840	-0.914	32.483	-8.722	-8.722	0.000	0.000	0.000	0.000
126	A	191	HIS	0	-0.052	-0.040	26.611	0.301	0.301	0.000	0.000	0.000	0.000
127	A	192	GLU	-1	-0.809	-0.898	30.156	-9.327	-9.327	0.000	0.000	0.000	0.000
128	A	193	VAL	0	-0.033	-0.008	25.127	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	194	PRO	0	0.055	0.014	28.110	0.118	0.118	0.000	0.000	0.000	0.000
130	A	195	GLN	0	-0.012	-0.011	28.136	-0.339	-0.339	0.000	0.000	0.000	0.000
131	A	196	LEU	0	-0.051	-0.019	23.348	-0.155	-0.155	0.000	0.000	0.000	0.000
132	A	197	GLY	0	0.042	0.020	28.019	0.106	0.106	0.000	0.000	0.000	0.000
133	A	198	THR	0	0.007	-0.010	29.575	-0.451	-0.451	0.000	0.000	0.000	0.000
134	A	199	PRO	0	-0.041	-0.023	28.371	-0.218	-0.218	0.000	0.000	0.000	0.000
135	A	200	LEU	0	0.093	0.052	29.407	-0.198	-0.198	0.000	0.000	0.000	0.000
136	A	201	TYR	0	-0.016	-0.026	30.701	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	202	VAL	0	-0.027	0.002	25.366	-0.092	-0.092	0.000	0.000	0.000	0.000
138	A	203	ALA	0	0.011	-0.009	28.599	-0.169	-0.169	0.000	0.000	0.000	0.000
139	A	204	CYS	0	-0.052	-0.010	29.650	0.089	0.089	0.000	0.000	0.000	0.000
140	A	205	THR	0	-0.040	-0.023	28.777	0.146	0.146	0.000	0.000	0.000	0.000
141	A	206	TYR	0	-0.044	-0.028	25.006	-0.307	-0.307	0.000	0.000	0.000	0.000
142	A	207	GLN	0	-0.007	-0.003	28.417	0.141	0.141	0.000	0.000	0.000	0.000
143	A	208	ARG	1	0.865	0.939	23.626	12.281	12.281	0.000	0.000	0.000	0.000
144	A	209	VAL	0	0.074	0.031	29.706	0.046	0.046	0.000	0.000	0.000	0.000
145	A	210	ASP	-1	-0.868	-0.928	30.286	-9.611	-9.611	0.000	0.000	0.000	0.000
146	A	211	CYS	0	-0.096	-0.050	27.695	-0.084	-0.084	0.000	0.000	0.000	0.000
147	A	212	VAL	0	0.026	0.009	30.486	0.101	0.101	0.000	0.000	0.000	0.000
148	A	213	LYS	1	0.891	0.931	33.562	8.384	8.384	0.000	0.000	0.000	0.000
149	A	214	LYS	1	0.922	0.969	31.663	9.293	9.293	0.000	0.000	0.000	0.000
150	A	215	LEU	0	-0.002	-0.016	30.035	0.080	0.080	0.000	0.000	0.000	0.000
151	A	216	LEU	0	-0.002	0.002	33.997	0.135	0.135	0.000	0.000	0.000	0.000
152	A	217	GLU	-1	-0.872	-0.911	37.227	-8.104	-8.104	0.000	0.000	0.000	0.000
153	A	218	LEU	0	-0.098	-0.047	32.993	0.086	0.086	0.000	0.000	0.000	0.000
154	A	219	GLY	0	-0.002	0.007	37.083	0.017	0.017	0.000	0.000	0.000	0.000
155	A	220	ALA	0	-0.050	-0.015	35.030	0.025	0.025	0.000	0.000	0.000	0.000
156	A	221	SER	0	-0.011	-0.012	36.968	0.270	0.270	0.000	0.000	0.000	0.000
157	A	222	VAL	0	0.030	0.014	38.149	-0.216	-0.216	0.000	0.000	0.000	0.000
158	A	223	ASP	-1	-0.884	-0.957	39.359	-7.382	-7.382	0.000	0.000	0.000	0.000
159	A	224	HIS	0	-0.072	-0.042	35.846	0.082	0.082	0.000	0.000	0.000	0.000
160	A	225	GLY	0	-0.008	-0.009	34.794	-0.208	-0.208	0.000	0.000	0.000	0.000
161	A	226	GLN	0	0.003	-0.005	31.912	-0.191	-0.191	0.000	0.000	0.000	0.000
162	A	227	TRP	0	0.026	0.003	34.390	0.202	0.202	0.000	0.000	0.000	0.000
163	A	228	LEU	0	-0.050	-0.022	37.278	0.140	0.140	0.000	0.000	0.000	0.000
164	A	229	ASP	-1	-0.809	-0.848	36.097	-8.376	-8.376	0.000	0.000	0.000	0.000
165	A	230	THR	0	0.067	0.018	36.895	-0.206	-0.206	0.000	0.000	0.000	0.000
166	A	231	PRO	0	0.044	-0.001	35.569	-0.125	-0.125	0.000	0.000	0.000	0.000
167	A	232	LEU	0	0.061	0.033	36.573	-0.122	-0.122	0.000	0.000	0.000	0.000
168	A	233	HIS	0	-0.025	0.001	38.626	-0.093	-0.093	0.000	0.000	0.000	0.000
169	A	234	ALA	0	-0.016	-0.008	33.514	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	235	ALA	0	0.017	-0.005	35.283	-0.130	-0.130	0.000	0.000	0.000	0.000
171	A	236	ALA	0	-0.027	-0.011	36.561	0.003	0.003	0.000	0.000	0.000	0.000
172	A	237	ARG	1	0.806	0.894	35.321	8.703	8.703	0.000	0.000	0.000	0.000
173	A	238	GLN	0	-0.066	-0.010	32.394	-0.276	-0.276	0.000	0.000	0.000	0.000
174	A	239	SER	0	-0.017	-0.014	34.868	0.296	0.296	0.000	0.000	0.000	0.000
175	A	240	ASN	0	0.007	0.001	34.138	0.247	0.247	0.000	0.000	0.000	0.000
176	A	241	VAL	0	0.058	0.018	36.761	0.055	0.055	0.000	0.000	0.000	0.000
177	A	242	GLU	-1	-0.906	-0.956	37.274	-8.182	-8.182	0.000	0.000	0.000	0.000
178	A	243	VAL	0	-0.009	-0.011	34.413	0.056	0.056	0.000	0.000	0.000	0.000
179	A	244	ILE	0	0.000	0.011	37.690	0.077	0.077	0.000	0.000	0.000	0.000
180	A	245	HIS	0	0.044	0.016	40.853	0.165	0.165	0.000	0.000	0.000	0.000
181	A	246	LEU	0	0.025	0.026	37.235	0.095	0.095	0.000	0.000	0.000	0.000
182	A	247	LEU	0	0.027	0.004	37.269	0.066	0.066	0.000	0.000	0.000	0.000
183	A	248	THR	0	-0.032	-0.028	40.945	0.147	0.147	0.000	0.000	0.000	0.000
184	A	249	ASP	-1	-0.885	-0.938	43.784	-6.812	-6.812	0.000	0.000	0.000	0.000
185	A	250	TYR	0	-0.068	-0.028	41.274	0.090	0.090	0.000	0.000	0.000	0.000
186	A	251	GLY	0	-0.007	0.000	43.865	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	252	ALA	0	-0.018	0.000	42.364	0.026	0.026	0.000	0.000	0.000	0.000
188	A	253	ASN	0	-0.019	-0.010	44.217	0.209	0.209	0.000	0.000	0.000	0.000
189	A	254	LEU	0	0.032	-0.004	45.553	-0.096	-0.096	0.000	0.000	0.000	0.000
190	A	255	LYS	1	0.845	0.949	47.034	6.024	6.024	0.000	0.000	0.000	0.000
191	A	256	ARG	1	0.901	0.973	42.919	7.316	7.316	0.000	0.000	0.000	0.000
192	A	257	ARG	1	0.851	0.902	45.656	6.334	6.334	0.000	0.000	0.000	0.000
193	A	258	ASN	0	0.036	0.025	39.855	0.158	0.158	0.000	0.000	0.000	0.000
194	A	259	ALA	0	0.021	0.001	40.058	0.153	0.153	0.000	0.000	0.000	0.000
195	A	260	GLN	0	-0.052	-0.022	38.807	0.029	0.029	0.000	0.000	0.000	0.000
196	A	261	GLY	0	0.011	0.009	43.177	0.135	0.135	0.000	0.000	0.000	0.000
197	A	262	LYS	1	0.915	0.966	43.190	7.124	7.124	0.000	0.000	0.000	0.000
198	A	263	SER	0	0.041	0.024	44.394	-0.120	-0.120	0.000	0.000	0.000	0.000
199	A	264	ALA	0	0.063	0.012	42.525	-0.095	-0.095	0.000	0.000	0.000	0.000
200	A	265	LEU	0	0.044	0.017	43.427	-0.125	-0.125	0.000	0.000	0.000	0.000
201	A	266	ASP	-1	-0.840	-0.921	45.657	-6.636	-6.636	0.000	0.000	0.000	0.000
202	A	267	LEU	0	-0.117	-0.054	39.449	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	268	ALA	0	0.019	0.037	41.334	-0.174	-0.174	0.000	0.000	0.000	0.000
204	A	269	ALA	0	0.000	0.008	40.914	0.119	0.119	0.000	0.000	0.000	0.000
205	A	270	PRO	0	0.063	0.023	42.866	0.077	0.077	0.000	0.000	0.000	0.000
206	A	271	LYS	1	0.827	0.913	45.843	6.678	6.678	0.000	0.000	0.000	0.000
207	A	272	SER	0	-0.017	0.001	42.194	-0.071	-0.071	0.000	0.000	0.000	0.000
208	A	273	SER	0	0.063	0.008	42.146	0.074	0.074	0.000	0.000	0.000	0.000
209	A	274	VAL	0	0.009	0.014	38.972	0.099	0.099	0.000	0.000	0.000	0.000
210	A	275	GLU	-1	-0.815	-0.917	42.376	-6.602	-6.602	0.000	0.000	0.000	0.000
211	A	276	GLN	0	-0.007	-0.002	45.376	0.029	0.029	0.000	0.000	0.000	0.000
212	A	277	ALA	0	-0.021	-0.015	44.060	0.129	0.129	0.000	0.000	0.000	0.000
213	A	278	LEU	0	0.020	-0.002	42.756	0.088	0.088	0.000	0.000	0.000	0.000
214	A	279	LEU	0	-0.005	-0.004	46.659	0.122	0.122	0.000	0.000	0.000	0.000
215	A	280	LEU	0	-0.079	-0.032	48.953	0.127	0.127	0.000	0.000	0.000	0.000
216	A	281	ARG	1	0.799	0.898	46.361	6.773	6.773	0.000	0.000	0.000	0.000
217	A	282	GLU	-1	-0.929	-0.957	49.923	-6.231	-6.231	0.000	0.000	0.000	0.000
218	A	283	GLY	0	-0.003	0.008	51.300	0.106	0.106	0.000	0.000	0.000	0.000
219	A	284	PRO	0	0.027	0.002	54.517	-0.024	-0.024	0.000	0.000	0.000	0.000
220	A	285	PRO	0	-0.020	-0.024	57.310	-0.051	-0.051	0.000	0.000	0.000	0.000
221	A	286	ALA	0	0.005	0.017	57.712	0.086	0.086	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:66:ARG)