FMO DATABASE

FMODB ID: VQ9K1

Calculation Name: 5D8M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D8M

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0G3

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4870187.39983
FMO2-HF: Nuclear repulsion	4747816.578966
FMO2-HF: Total energy	-122370.820864
FMO2-MP2: Total energy	-122731.83802

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:82:ARG)

Summations of interaction energy for fragment #1(A:82: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.
-132.253	-127.523	20.298	-11.011	-14.015	-0.102

Interaction energy analysis for fragmet #1(A:82:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.917 / q_NPA : 0.930

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	84	VAL	0	0.071	0.016	3.349	-10.942	-9.135	0.050	-0.882	-0.975	0.000
4	A	85	ALA	0	0.011	0.006	5.005	-2.640	-2.468	-0.001	-0.008	-0.162	0.000
5	A	86	PRO	0	0.013	0.001	2.364	0.954	1.632	1.220	-0.544	-1.354	0.003
6	A	87	LEU	0	-0.004	0.003	2.284	-10.064	-6.422	1.700	-1.849	-3.494	-0.017
7	A	88	ALA	0	-0.021	-0.015	2.973	7.320	7.349	0.153	0.196	-0.378	0.000
8	A	89	HIS	0	-0.001	-0.005	6.292	2.836	2.836	0.000	0.000	0.000	0.000
9	A	90	ALA	0	-0.025	-0.002	5.087	3.002	3.002	0.000	0.000	0.000	0.000
10	A	91	MET	0	-0.045	-0.006	6.929	2.728	2.728	0.000	0.000	0.000	0.000
11	A	92	SER	0	0.006	0.003	8.602	2.666	2.666	0.000	0.000	0.000	0.000
12	A	93	PRO	0	-0.024	-0.021	12.385	-0.508	-0.508	0.000	0.000	0.000	0.000
13	A	94	SER	0	0.007	0.014	13.576	0.604	0.604	0.000	0.000	0.000	0.000
14	A	95	VAL	0	-0.001	-0.011	16.034	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	96	LEU	0	0.040	0.040	18.214	0.055	0.055	0.000	0.000	0.000	0.000
16	A	97	VAL	0	-0.014	-0.015	19.751	0.592	0.592	0.000	0.000	0.000	0.000
17	A	98	PRO	0	0.032	0.006	23.508	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	99	ALA	0	0.074	0.035	25.942	0.016	0.016	0.000	0.000	0.000	0.000
19	A	100	GLY	0	0.027	0.013	26.916	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	101	LEU	0	-0.042	-0.035	27.152	0.211	0.211	0.000	0.000	0.000	0.000
21	A	102	ALA	0	-0.021	0.003	24.451	-0.231	-0.231	0.000	0.000	0.000	0.000
22	A	103	GLY	0	-0.012	-0.013	26.434	-0.131	-0.131	0.000	0.000	0.000	0.000
23	A	104	ILE	0	-0.074	-0.006	25.657	0.088	0.088	0.000	0.000	0.000	0.000
24	A	105	GLN	0	0.012	0.002	29.419	0.429	0.429	0.000	0.000	0.000	0.000
25	A	106	ASP	-1	-0.800	-0.878	31.858	-9.975	-9.975	0.000	0.000	0.000	0.000
26	A	107	GLY	0	0.064	0.032	32.949	0.334	0.334	0.000	0.000	0.000	0.000
27	A	108	ARG	1	0.765	0.843	30.384	10.022	10.022	0.000	0.000	0.000	0.000
28	A	109	GLY	0	0.036	0.033	34.244	0.089	0.089	0.000	0.000	0.000	0.000
29	A	110	ARG	1	0.696	0.807	37.917	7.632	7.632	0.000	0.000	0.000	0.000
30	A	111	PHE	0	0.042	0.011	33.393	0.111	0.111	0.000	0.000	0.000	0.000
31	A	112	ARG	1	0.801	0.870	34.214	8.954	8.954	0.000	0.000	0.000	0.000
32	A	113	GLU	-1	-0.777	-0.880	37.709	-7.205	-7.205	0.000	0.000	0.000	0.000
33	A	114	ILE	0	-0.002	0.001	39.427	0.168	0.168	0.000	0.000	0.000	0.000
34	A	115	MET	0	-0.019	-0.009	34.515	0.034	0.034	0.000	0.000	0.000	0.000
35	A	116	THR	0	-0.028	-0.031	39.205	0.063	0.063	0.000	0.000	0.000	0.000
36	A	117	ALA	0	-0.011	0.000	41.499	0.154	0.154	0.000	0.000	0.000	0.000
37	A	118	ILE	0	-0.004	0.005	40.250	0.142	0.142	0.000	0.000	0.000	0.000
38	A	119	MET	0	-0.051	-0.020	38.994	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	120	ALA	0	-0.025	-0.008	43.115	0.119	0.119	0.000	0.000	0.000	0.000
40	A	121	ASP	-1	-0.865	-0.901	46.395	-6.435	-6.435	0.000	0.000	0.000	0.000
41	A	122	HIS	1	0.720	0.807	43.781	7.253	7.253	0.000	0.000	0.000	0.000
42	A	123	GLY	0	0.053	0.017	43.442	-0.092	-0.092	0.000	0.000	0.000	0.000
43	A	124	ALA	0	0.008	0.020	43.715	-0.088	-0.088	0.000	0.000	0.000	0.000
44	A	125	PHE	0	-0.046	-0.027	45.614	0.009	0.009	0.000	0.000	0.000	0.000
45	A	126	LEU	0	-0.050	-0.011	40.750	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	127	PRO	0	0.010	-0.006	38.084	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	128	GLY	0	-0.015	-0.019	36.651	-0.156	-0.156	0.000	0.000	0.000	0.000
48	A	129	ASP	-1	-0.913	-0.946	37.473	-7.674	-7.674	0.000	0.000	0.000	0.000
49	A	130	ARG	1	0.844	0.911	32.316	9.249	9.249	0.000	0.000	0.000	0.000
50	A	131	SER	0	0.031	0.017	39.740	0.047	0.047	0.000	0.000	0.000	0.000
51	A	132	SER	0	0.059	0.006	38.782	-0.194	-0.194	0.000	0.000	0.000	0.000
52	A	133	ASP	-1	-0.936	-0.949	39.172	-7.419	-7.419	0.000	0.000	0.000	0.000
53	A	134	GLY	0	-0.043	-0.035	38.518	-0.163	-0.163	0.000	0.000	0.000	0.000
54	A	135	ASP	-1	-0.770	-0.880	32.874	-9.285	-9.285	0.000	0.000	0.000	0.000
55	A	136	GLY	0	0.001	0.025	33.593	-0.286	-0.286	0.000	0.000	0.000	0.000
56	A	137	ILE	0	0.031	0.013	34.201	-0.207	-0.207	0.000	0.000	0.000	0.000
57	A	138	LEU	0	0.007	0.008	31.576	-0.375	-0.375	0.000	0.000	0.000	0.000
58	A	139	TRP	0	-0.014	-0.002	27.850	0.461	0.461	0.000	0.000	0.000	0.000
59	A	140	ARG	1	0.817	0.906	31.506	8.584	8.584	0.000	0.000	0.000	0.000
60	A	141	LEU	0	0.006	0.010	26.416	0.008	0.008	0.000	0.000	0.000	0.000
61	A	142	ALA	0	0.008	-0.003	31.044	0.310	0.310	0.000	0.000	0.000	0.000
62	A	143	GLY	0	0.008	-0.016	32.413	-0.217	-0.217	0.000	0.000	0.000	0.000
63	A	144	GLU	-1	-0.856	-0.887	34.541	-8.993	-8.993	0.000	0.000	0.000	0.000
64	A	145	PRO	0	-0.020	0.000	35.359	0.269	0.269	0.000	0.000	0.000	0.000
65	A	146	GLY	0	0.025	0.012	38.606	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	147	PRO	0	-0.003	-0.001	41.454	-0.094	-0.094	0.000	0.000	0.000	0.000
67	A	148	THR	0	-0.052	-0.028	42.624	0.132	0.132	0.000	0.000	0.000	0.000
68	A	149	GLY	0	-0.013	-0.004	45.154	0.148	0.148	0.000	0.000	0.000	0.000
69	A	150	ARG	1	0.902	0.948	43.600	7.405	7.405	0.000	0.000	0.000	0.000
70	A	151	PRO	0	0.020	0.013	47.170	-0.117	-0.117	0.000	0.000	0.000	0.000
71	A	152	VAL	0	0.018	0.019	43.917	-0.112	-0.112	0.000	0.000	0.000	0.000
72	A	153	PRO	0	0.001	0.004	44.795	0.141	0.141	0.000	0.000	0.000	0.000
73	A	154	LEU	0	0.030	0.010	45.606	-0.157	-0.157	0.000	0.000	0.000	0.000
74	A	155	GLY	0	-0.003	0.012	47.880	0.075	0.075	0.000	0.000	0.000	0.000
75	A	156	VAL	0	-0.041	-0.029	47.617	-0.170	-0.170	0.000	0.000	0.000	0.000
76	A	157	SER	0	-0.041	-0.031	44.450	0.147	0.147	0.000	0.000	0.000	0.000
77	A	158	THR	0	-0.011	-0.029	46.738	0.056	0.056	0.000	0.000	0.000	0.000
78	A	159	ALA	0	0.001	0.009	43.916	0.061	0.061	0.000	0.000	0.000	0.000
79	A	160	GLY	0	0.021	0.020	44.420	-0.052	-0.052	0.000	0.000	0.000	0.000
80	A	161	ILE	0	0.000	0.008	38.274	-0.155	-0.155	0.000	0.000	0.000	0.000
81	A	162	ARG	1	0.832	0.901	36.612	8.259	8.259	0.000	0.000	0.000	0.000
82	A	163	LEU	0	0.008	0.001	34.298	-0.235	-0.235	0.000	0.000	0.000	0.000
83	A	164	VAL	0	-0.026	-0.015	30.586	0.085	0.085	0.000	0.000	0.000	0.000
84	A	165	LEU	0	0.010	0.001	29.946	-0.338	-0.338	0.000	0.000	0.000	0.000
85	A	166	VAL	0	0.019	0.007	24.154	0.021	0.021	0.000	0.000	0.000	0.000
86	A	167	PRO	0	0.018	0.006	24.457	-0.309	-0.309	0.000	0.000	0.000	0.000
87	A	168	GLY	0	0.063	0.018	20.514	-0.315	-0.315	0.000	0.000	0.000	0.000
88	A	169	LEU	0	-0.011	-0.002	14.072	0.286	0.286	0.000	0.000	0.000	0.000
89	A	170	LEU	0	-0.020	-0.023	17.474	0.411	0.411	0.000	0.000	0.000	0.000
90	A	171	ALA	0	0.003	0.010	20.240	0.661	0.661	0.000	0.000	0.000	0.000
91	A	172	GLU	-1	-0.760	-0.864	23.254	-12.176	-12.176	0.000	0.000	0.000	0.000
92	A	173	CYS	0	-0.117	-0.037	21.894	0.090	0.090	0.000	0.000	0.000	0.000
93	A	174	VAL	0	-0.015	-0.005	24.102	0.334	0.334	0.000	0.000	0.000	0.000
94	A	175	SER	0	0.039	0.026	26.561	0.487	0.487	0.000	0.000	0.000	0.000
95	A	176	GLU	-1	-0.899	-0.950	29.171	-8.928	-8.928	0.000	0.000	0.000	0.000
96	A	177	SER	0	-0.149	-0.074	29.411	0.449	0.449	0.000	0.000	0.000	0.000
97	A	178	SER	0	-0.047	-0.026	28.144	0.050	0.050	0.000	0.000	0.000	0.000
98	A	179	LEU	0	0.056	0.037	29.093	-0.331	-0.331	0.000	0.000	0.000	0.000
99	A	180	LEU	0	0.014	-0.011	26.490	0.137	0.137	0.000	0.000	0.000	0.000
100	A	181	PHE	0	0.010	-0.010	29.191	0.269	0.269	0.000	0.000	0.000	0.000
101	A	182	ASP	-1	-0.910	-0.955	32.160	-8.725	-8.725	0.000	0.000	0.000	0.000
102	A	183	ASP	-1	-0.839	-0.920	34.526	-8.974	-8.974	0.000	0.000	0.000	0.000
103	A	184	ALA	0	-0.022	-0.013	35.084	0.233	0.233	0.000	0.000	0.000	0.000
104	A	185	ARG	1	0.905	0.943	34.503	9.028	9.028	0.000	0.000	0.000	0.000
105	A	186	PRO	0	0.058	0.030	38.211	0.164	0.164	0.000	0.000	0.000	0.000
106	A	187	ASH	0	-0.054	-0.059	40.565	0.272	0.272	0.000	0.000	0.000	0.000
107	A	188	VAL	0	0.003	0.002	37.819	0.139	0.139	0.000	0.000	0.000	0.000
108	A	189	GLU	-1	-0.853	-0.908	40.402	-7.761	-7.761	0.000	0.000	0.000	0.000
109	A	190	ARG	1	0.898	0.963	42.969	6.948	6.948	0.000	0.000	0.000	0.000
110	A	191	TYR	0	-0.069	-0.045	43.955	0.255	0.255	0.000	0.000	0.000	0.000
111	A	192	GLY	0	0.037	0.040	45.193	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	193	TYR	0	-0.063	-0.061	39.674	-0.064	-0.064	0.000	0.000	0.000	0.000
113	A	194	ALA	0	0.027	0.019	40.739	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	195	THR	0	-0.014	-0.017	35.982	-0.308	-0.308	0.000	0.000	0.000	0.000
115	A	196	THR	0	0.001	-0.004	33.651	0.259	0.259	0.000	0.000	0.000	0.000
116	A	197	LEU	0	-0.024	0.002	29.334	-0.225	-0.225	0.000	0.000	0.000	0.000
117	A	198	VAL	0	-0.001	-0.003	27.498	0.158	0.158	0.000	0.000	0.000	0.000
118	A	199	ARG	1	0.841	0.911	27.584	10.752	10.752	0.000	0.000	0.000	0.000
119	A	200	THR	0	0.002	-0.004	22.789	0.153	0.153	0.000	0.000	0.000	0.000
120	A	201	GLY	0	0.063	0.029	21.923	0.243	0.243	0.000	0.000	0.000	0.000
121	A	202	GLY	0	-0.039	-0.044	20.459	-0.631	-0.631	0.000	0.000	0.000	0.000
122	A	203	ARG	1	0.781	0.858	17.253	14.279	14.279	0.000	0.000	0.000	0.000
123	A	204	TRP	0	-0.009	0.005	17.054	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	205	GLY	0	0.006	-0.005	15.317	-0.479	-0.479	0.000	0.000	0.000	0.000
125	A	206	SER	0	-0.014	-0.031	15.735	0.716	0.716	0.000	0.000	0.000	0.000
126	A	207	ALA	0	0.042	0.033	17.357	0.964	0.964	0.000	0.000	0.000	0.000
127	A	208	ARG	1	0.960	0.985	19.068	14.837	14.837	0.000	0.000	0.000	0.000
128	A	209	ASN	0	-0.011	-0.026	20.389	1.076	1.076	0.000	0.000	0.000	0.000
129	A	210	ALA	0	0.018	0.018	21.609	0.714	0.714	0.000	0.000	0.000	0.000
130	A	211	ALA	0	-0.001	0.000	23.430	0.626	0.626	0.000	0.000	0.000	0.000
131	A	212	ILE	0	-0.017	0.002	24.493	0.562	0.562	0.000	0.000	0.000	0.000
132	A	213	ILE	0	-0.001	-0.004	24.266	0.530	0.530	0.000	0.000	0.000	0.000
133	A	214	HIS	1	0.835	0.908	27.584	10.871	10.871	0.000	0.000	0.000	0.000
134	A	215	GLU	-1	-0.934	-0.970	29.513	-9.513	-9.513	0.000	0.000	0.000	0.000
135	A	216	VAL	0	-0.065	-0.031	30.871	0.396	0.396	0.000	0.000	0.000	0.000
136	A	217	VAL	0	0.023	-0.002	31.329	0.330	0.330	0.000	0.000	0.000	0.000
137	A	218	ALA	0	-0.020	0.003	33.777	0.285	0.285	0.000	0.000	0.000	0.000
138	A	219	LYS	1	0.891	0.950	34.597	9.296	9.296	0.000	0.000	0.000	0.000
139	A	220	LEU	0	-0.068	-0.016	34.939	0.181	0.181	0.000	0.000	0.000	0.000
140	A	221	PRO	0	0.014	0.003	38.800	0.064	0.064	0.000	0.000	0.000	0.000
141	A	222	GLU	-1	-0.906	-0.965	41.284	-7.499	-7.499	0.000	0.000	0.000	0.000
142	A	223	ASN	0	-0.041	-0.021	42.426	-0.089	-0.089	0.000	0.000	0.000	0.000
143	A	224	ASP	-1	-0.825	-0.874	40.165	-7.725	-7.725	0.000	0.000	0.000	0.000
144	A	225	THR	0	0.008	-0.010	38.602	-0.136	-0.136	0.000	0.000	0.000	0.000
145	A	226	ILE	0	-0.024	-0.008	33.430	-0.062	-0.062	0.000	0.000	0.000	0.000
146	A	227	VAL	0	0.037	0.011	33.389	-0.129	-0.129	0.000	0.000	0.000	0.000
147	A	228	PHE	0	0.006	0.000	28.467	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	229	VAL	0	0.007	0.008	29.361	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	230	THR	0	-0.045	-0.018	24.253	-0.229	-0.229	0.000	0.000	0.000	0.000
150	A	231	HIS	0	0.010	-0.002	23.042	0.074	0.074	0.000	0.000	0.000	0.000
151	A	232	SER	0	0.011	0.010	18.605	-0.709	-0.709	0.000	0.000	0.000	0.000
152	A	233	LYS	1	0.847	0.905	15.112	17.895	17.895	0.000	0.000	0.000	0.000
153	A	234	GLY	0	0.051	0.037	18.207	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	235	ALA	0	-0.014	-0.010	20.779	0.393	0.393	0.000	0.000	0.000	0.000
155	A	236	VAL	0	0.001	-0.005	16.176	0.287	0.287	0.000	0.000	0.000	0.000
156	A	237	ASP	-1	-0.744	-0.860	19.019	-16.286	-16.286	0.000	0.000	0.000	0.000
157	A	238	VAL	0	-0.009	-0.005	20.793	0.413	0.413	0.000	0.000	0.000	0.000
158	A	239	LEU	0	-0.004	-0.003	20.804	0.372	0.372	0.000	0.000	0.000	0.000
159	A	240	GLU	-1	-0.806	-0.904	16.433	-18.667	-18.667	0.000	0.000	0.000	0.000
160	A	241	ALA	0	0.004	0.001	21.299	0.373	0.373	0.000	0.000	0.000	0.000
161	A	242	LEU	0	-0.076	-0.037	24.595	0.466	0.466	0.000	0.000	0.000	0.000
162	A	243	VAL	0	-0.009	-0.002	22.216	0.394	0.394	0.000	0.000	0.000	0.000
163	A	244	SER	0	-0.040	-0.011	22.681	0.071	0.071	0.000	0.000	0.000	0.000
164	A	245	TYR	0	-0.061	-0.028	24.848	0.406	0.406	0.000	0.000	0.000	0.000
165	A	246	PRO	0	0.061	0.019	28.721	0.180	0.180	0.000	0.000	0.000	0.000
166	A	247	ASP	-1	-0.794	-0.884	31.372	-9.652	-9.652	0.000	0.000	0.000	0.000
167	A	248	LEU	0	0.005	0.005	28.054	0.218	0.218	0.000	0.000	0.000	0.000
168	A	249	ALA	0	0.010	0.005	30.065	0.125	0.125	0.000	0.000	0.000	0.000
169	A	250	ALA	0	-0.052	-0.032	31.656	0.176	0.176	0.000	0.000	0.000	0.000
170	A	251	ARG	1	0.843	0.946	34.543	8.627	8.627	0.000	0.000	0.000	0.000
171	A	252	THR	0	-0.017	-0.016	30.851	0.095	0.095	0.000	0.000	0.000	0.000
172	A	253	ALA	0	-0.004	0.022	34.086	0.013	0.013	0.000	0.000	0.000	0.000
173	A	254	ALA	0	0.018	0.006	32.581	-0.046	-0.046	0.000	0.000	0.000	0.000
174	A	255	VAL	0	-0.014	-0.006	26.036	-0.054	-0.054	0.000	0.000	0.000	0.000
175	A	256	VAL	0	0.022	0.013	28.981	-0.062	-0.062	0.000	0.000	0.000	0.000
176	A	257	SER	0	-0.011	-0.002	22.725	-0.250	-0.250	0.000	0.000	0.000	0.000
177	A	258	VAL	0	0.028	0.006	25.325	0.256	0.256	0.000	0.000	0.000	0.000
178	A	259	ALA	0	0.022	0.002	21.473	-0.258	-0.258	0.000	0.000	0.000	0.000
179	A	260	GLY	0	0.006	0.004	20.608	-0.545	-0.545	0.000	0.000	0.000	0.000
180	A	261	ALA	0	-0.004	-0.006	15.159	-0.183	-0.183	0.000	0.000	0.000	0.000
181	A	262	ILE	0	-0.033	-0.019	16.089	-0.871	-0.871	0.000	0.000	0.000	0.000
182	A	263	ASP	-1	-0.823	-0.917	14.053	-19.705	-19.705	0.000	0.000	0.000	0.000
183	A	264	GLY	0	-0.055	-0.043	11.857	-2.313	-2.313	0.000	0.000	0.000	0.000
184	A	265	SER	0	-0.007	-0.028	10.648	0.964	0.964	0.000	0.000	0.000	0.000
185	A	266	PRO	0	0.000	0.002	7.309	-3.214	-3.214	0.000	0.000	0.000	0.000
186	A	267	LEU	0	0.009	0.002	6.622	-4.173	-4.173	0.000	0.000	0.000	0.000
187	A	268	ALA	0	-0.036	-0.007	7.948	-0.713	-0.713	0.000	0.000	0.000	0.000
188	A	269	GLU	-1	-0.880	-0.947	1.738	-119.579	-122.046	17.167	-7.709	-6.990	-0.087
189	A	270	THR	0	-0.090	-0.022	3.813	-4.856	-4.247	0.007	-0.175	-0.441	-0.001
190	A	271	PHE	0	-0.006	-0.006	5.766	2.354	2.354	0.000	0.000	0.000	0.000
191	A	272	SER	0	0.018	0.008	6.260	-3.395	-3.395	0.000	0.000	0.000	0.000
192	A	273	ASP	-1	-0.804	-0.914	5.624	-44.488	-44.488	0.000	0.000	0.000	0.000
193	A	274	GLY	0	-0.041	-0.013	8.104	2.711	2.711	0.000	0.000	0.000	0.000
194	A	275	LEU	0	-0.004	-0.001	10.859	1.824	1.824	0.000	0.000	0.000	0.000
195	A	276	LEU	0	0.033	0.008	6.977	2.093	2.093	0.000	0.000	0.000	0.000
196	A	277	ARG	1	0.974	0.982	9.250	27.600	27.600	0.000	0.000	0.000	0.000
197	A	278	PHE	0	-0.018	0.004	13.000	1.576	1.576	0.000	0.000	0.000	0.000
198	A	279	ALA	0	0.008	0.003	14.364	1.129	1.129	0.000	0.000	0.000	0.000
199	A	280	GLU	-1	-0.828	-0.931	12.944	-20.069	-20.069	0.000	0.000	0.000	0.000
200	A	281	SER	0	-0.027	-0.022	16.059	1.246	1.246	0.000	0.000	0.000	0.000
201	A	282	MET	0	-0.051	0.007	18.850	0.785	0.785	0.000	0.000	0.000	0.000
202	A	283	PRO	0	0.021	0.012	21.169	0.017	0.017	0.000	0.000	0.000	0.000
203	A	284	LEU	0	0.026	-0.002	21.647	0.162	0.162	0.000	0.000	0.000	0.000
204	A	285	SER	0	-0.022	-0.012	25.679	-0.053	-0.053	0.000	0.000	0.000	0.000
205	A	286	SER	0	0.009	0.002	27.301	0.361	0.361	0.000	0.000	0.000	0.000
206	A	288	PRO	0	0.025	0.030	23.428	0.022	0.022	0.000	0.000	0.000	0.000
207	A	289	PRO	0	-0.002	-0.007	20.288	-0.347	-0.347	0.000	0.000	0.000	0.000
208	A	290	GLY	0	0.030	0.027	17.055	0.505	0.505	0.000	0.000	0.000	0.000
209	A	291	GLU	-1	-1.010	-1.012	16.288	-15.587	-15.587	0.000	0.000	0.000	0.000
210	A	292	GLY	0	-0.049	-0.034	12.486	-1.145	-1.145	0.000	0.000	0.000	0.000
211	A	293	THR	0	-0.042	-0.044	8.396	-0.079	-0.079	0.000	0.000	0.000	0.000
212	A	294	GLU	-1	-0.731	-0.825	10.380	-19.247	-19.247	0.000	0.000	0.000	0.000
213	A	295	ALA	0	-0.012	-0.009	12.577	-0.327	-0.327	0.000	0.000	0.000	0.000
214	A	296	LEU	0	0.023	-0.014	8.489	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	297	ASP	-1	-0.874	-0.929	7.577	-36.907	-36.907	0.000	0.000	0.000	0.000
216	A	298	SER	0	-0.034	-0.003	8.966	0.156	0.156	0.000	0.000	0.000	0.000
217	A	299	LEU	0	-0.008	-0.009	10.623	1.642	1.642	0.000	0.000	0.000	0.000
218	A	300	LYS	1	0.908	0.978	3.275	57.316	57.576	0.002	-0.040	-0.221	0.000
219	A	301	ARG	1	0.939	0.970	8.048	28.081	28.081	0.000	0.000	0.000	0.000
220	A	302	ALA	0	-0.016	-0.017	6.702	2.315	2.315	0.000	0.000	0.000	0.000
221	A	303	TYR	0	-0.032	-0.006	8.707	2.360	2.360	0.000	0.000	0.000	0.000
222	A	304	ARG	1	0.804	0.892	10.260	23.232	23.232	0.000	0.000	0.000	0.000
223	A	305	LEU	0	0.030	0.008	11.853	1.600	1.600	0.000	0.000	0.000	0.000
224	A	306	ARG	1	0.928	0.979	9.356	27.034	27.034	0.000	0.000	0.000	0.000
225	A	307	PHE	0	0.000	0.001	13.741	1.530	1.530	0.000	0.000	0.000	0.000
226	A	308	LEU	0	0.029	0.010	16.230	1.322	1.322	0.000	0.000	0.000	0.000
227	A	309	ALA	0	-0.011	-0.004	16.510	1.085	1.085	0.000	0.000	0.000	0.000
228	A	310	GLU	-1	-0.965	-0.981	15.828	-18.356	-18.356	0.000	0.000	0.000	0.000
229	A	311	HIS	0	-0.023	0.006	18.512	1.369	1.369	0.000	0.000	0.000	0.000
230	A	312	ARG	1	0.803	0.894	21.328	13.943	13.943	0.000	0.000	0.000	0.000
231	A	313	LEU	0	0.059	0.031	22.581	0.000	0.000	0.000	0.000	0.000	0.000
232	A	314	PRO	0	-0.007	-0.007	25.888	0.428	0.428	0.000	0.000	0.000	0.000
233	A	315	ALA	0	0.051	0.022	29.369	0.031	0.031	0.000	0.000	0.000	0.000
234	A	316	ARG	1	0.829	0.899	31.913	9.299	9.299	0.000	0.000	0.000	0.000
235	A	317	VAL	0	-0.047	0.004	30.230	0.245	0.245	0.000	0.000	0.000	0.000
236	A	318	ARG	1	0.907	0.973	31.973	8.619	8.619	0.000	0.000	0.000	0.000
237	A	319	TYR	0	0.041	-0.004	27.141	-0.290	-0.290	0.000	0.000	0.000	0.000
238	A	320	TYR	0	-0.029	-0.058	28.988	0.122	0.122	0.000	0.000	0.000	0.000
239	A	321	SER	0	-0.019	0.004	24.886	-0.573	-0.573	0.000	0.000	0.000	0.000
240	A	322	LEU	0	-0.014	0.005	26.329	0.367	0.367	0.000	0.000	0.000	0.000
241	A	323	ALA	0	0.036	0.016	22.584	-0.487	-0.487	0.000	0.000	0.000	0.000
242	A	324	ALA	0	-0.026	-0.010	23.507	0.377	0.377	0.000	0.000	0.000	0.000
243	A	325	PHE	0	0.031	0.008	22.624	-0.675	-0.675	0.000	0.000	0.000	0.000
244	A	326	ALA	0	0.070	0.060	24.168	0.601	0.601	0.000	0.000	0.000	0.000
245	A	327	SER	0	0.053	0.027	24.818	-0.453	-0.453	0.000	0.000	0.000	0.000
246	A	328	ARG	1	0.853	0.889	21.443	12.806	12.806	0.000	0.000	0.000	0.000
247	A	329	GLU	-1	-0.966	-0.991	25.213	-9.705	-9.705	0.000	0.000	0.000	0.000
248	A	330	GLU	-1	-0.911	-0.954	28.267	-9.440	-9.440	0.000	0.000	0.000	0.000
249	A	331	THR	0	-0.047	-0.022	22.062	-0.283	-0.283	0.000	0.000	0.000	0.000
250	A	332	SER	0	-0.076	-0.068	24.435	0.333	0.333	0.000	0.000	0.000	0.000
251	A	333	ALA	0	-0.051	-0.036	23.779	-0.483	-0.483	0.000	0.000	0.000	0.000
252	A	334	ILE	0	-0.006	-0.007	21.097	-0.375	-0.375	0.000	0.000	0.000	0.000
253	A	335	LEU	0	0.019	0.002	19.364	-0.746	-0.746	0.000	0.000	0.000	0.000
254	A	336	ARG	1	0.862	0.951	19.135	10.949	10.949	0.000	0.000	0.000	0.000
255	A	337	PRO	0	0.017	0.011	17.041	-0.260	-0.260	0.000	0.000	0.000	0.000
256	A	338	PHE	0	-0.017	0.002	13.498	-0.814	-0.814	0.000	0.000	0.000	0.000
257	A	339	TYR	0	0.058	0.021	15.283	-0.588	-0.588	0.000	0.000	0.000	0.000
258	A	340	ASP	-1	-0.807	-0.864	17.326	-14.312	-14.312	0.000	0.000	0.000	0.000
259	A	341	ILE	0	-0.059	-0.024	10.547	-0.177	-0.177	0.000	0.000	0.000	0.000
260	A	342	LEU	0	-0.005	0.002	12.091	-0.726	-0.726	0.000	0.000	0.000	0.000
261	A	343	ALA	0	0.020	0.005	14.523	0.159	0.159	0.000	0.000	0.000	0.000
262	A	344	LYS	1	0.859	0.939	13.879	17.096	17.096	0.000	0.000	0.000	0.000
263	A	345	THR	0	-0.093	-0.043	13.771	-0.097	-0.097	0.000	0.000	0.000	0.000
264	A	346	ASP	-1	-0.818	-0.918	16.474	-14.998	-14.998	0.000	0.000	0.000	0.000
265	A	347	ALA	0	0.004	0.002	18.252	-0.236	-0.236	0.000	0.000	0.000	0.000
266	A	348	LEU	0	-0.043	0.002	20.810	0.510	0.510	0.000	0.000	0.000	0.000
267	A	349	ASN	0	0.007	-0.004	17.480	-0.697	-0.697	0.000	0.000	0.000	0.000
268	A	350	ASP	-1	-0.714	-0.849	19.131	-15.180	-15.180	0.000	0.000	0.000	0.000
269	A	351	GLY	0	0.001	-0.006	18.570	0.517	0.517	0.000	0.000	0.000	0.000
270	A	352	LEU	0	-0.067	-0.048	15.061	-0.889	-0.889	0.000	0.000	0.000	0.000
271	A	353	VAL	0	0.000	0.004	14.311	-1.871	-1.871	0.000	0.000	0.000	0.000
272	A	354	ILE	0	0.011	0.006	13.187	0.871	0.871	0.000	0.000	0.000	0.000
273	A	355	ALA	0	0.041	0.013	16.920	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	356	ALA	0	-0.026	-0.027	18.314	0.359	0.359	0.000	0.000	0.000	0.000
275	A	357	ASP	-1	-0.798	-0.873	13.652	-21.690	-21.690	0.000	0.000	0.000	0.000
276	A	358	ALA	0	-0.051	-0.033	17.068	-0.364	-0.364	0.000	0.000	0.000	0.000
277	A	359	ILE	0	-0.048	-0.036	19.897	0.963	0.963	0.000	0.000	0.000	0.000
278	A	360	ILE	0	-0.011	-0.007	21.807	-0.519	-0.519	0.000	0.000	0.000	0.000
279	A	361	PRO	0	0.021	0.008	21.679	0.652	0.652	0.000	0.000	0.000	0.000
280	A	362	GLY	0	-0.010	-0.006	24.548	0.100	0.100	0.000	0.000	0.000	0.000
281	A	363	GLY	0	-0.008	0.008	27.443	0.412	0.412	0.000	0.000	0.000	0.000
282	A	364	THR	0	-0.016	-0.001	29.116	0.267	0.267	0.000	0.000	0.000	0.000
283	A	365	LEU	0	-0.043	-0.020	26.569	-0.275	-0.275	0.000	0.000	0.000	0.000
284	A	366	LEU	0	-0.004	-0.006	29.495	0.356	0.356	0.000	0.000	0.000	0.000
285	A	367	GLY	0	0.011	0.001	29.313	0.355	0.355	0.000	0.000	0.000	0.000
286	A	368	TYR	0	0.017	-0.003	24.399	-0.493	-0.493	0.000	0.000	0.000	0.000
287	A	369	PRO	0	0.018	0.011	27.053	0.281	0.281	0.000	0.000	0.000	0.000
288	A	370	ASN	0	-0.036	-0.017	27.607	-0.715	-0.715	0.000	0.000	0.000	0.000
289	A	371	ALA	0	0.020	-0.010	27.307	0.367	0.367	0.000	0.000	0.000	0.000
290	A	372	ASP	-1	-0.743	-0.848	23.178	-12.587	-12.587	0.000	0.000	0.000	0.000
291	A	373	HIS	0	-0.044	-0.052	19.399	0.115	0.115	0.000	0.000	0.000	0.000
292	A	374	LEU	0	-0.009	-0.006	22.367	0.144	0.144	0.000	0.000	0.000	0.000
293	A	375	ALA	0	0.015	0.013	24.785	0.395	0.395	0.000	0.000	0.000	0.000
294	A	376	VAL	0	-0.009	0.009	25.083	0.468	0.468	0.000	0.000	0.000	0.000
295	A	377	ALA	0	0.025	0.000	26.402	0.286	0.286	0.000	0.000	0.000	0.000
296	A	378	MET	0	-0.019	0.008	24.927	0.218	0.218	0.000	0.000	0.000	0.000
297	A	379	PRO	0	-0.019	0.022	28.292	-0.060	-0.060	0.000	0.000	0.000	0.000
298	A	380	PHE	0	0.036	0.010	25.742	-0.091	-0.091	0.000	0.000	0.000	0.000
299	A	381	SER	0	0.036	0.000	31.568	0.088	0.088	0.000	0.000	0.000	0.000
300	A	382	LYS	1	0.876	0.953	33.264	9.560	9.560	0.000	0.000	0.000	0.000
301	A	383	LYS	1	0.928	0.997	34.097	8.803	8.803	0.000	0.000	0.000	0.000
302	A	384	PRO	0	0.036	0.000	36.917	0.163	0.163	0.000	0.000	0.000	0.000
303	A	385	SER	0	0.080	0.010	31.581	-0.129	-0.129	0.000	0.000	0.000	0.000
304	A	386	LEU	0	0.024	0.017	28.339	0.019	0.019	0.000	0.000	0.000	0.000
305	A	387	LEU	0	0.045	0.023	25.324	-0.162	-0.162	0.000	0.000	0.000	0.000
306	A	388	THR	0	0.014	-0.016	28.212	-0.287	-0.287	0.000	0.000	0.000	0.000
307	A	389	SER	0	-0.097	-0.049	30.711	0.172	0.172	0.000	0.000	0.000	0.000
308	A	390	VAL	0	0.005	0.013	25.619	0.049	0.049	0.000	0.000	0.000	0.000
309	A	391	ILE	0	-0.020	0.003	25.245	-0.393	-0.393	0.000	0.000	0.000	0.000
310	A	392	SER	0	-0.031	-0.021	27.312	0.181	0.181	0.000	0.000	0.000	0.000
311	A	393	LYS	1	0.916	0.970	27.935	10.089	10.089	0.000	0.000	0.000	0.000
312	A	394	ASN	0	0.039	0.022	28.130	0.172	0.172	0.000	0.000	0.000	0.000
313	A	395	SER	0	-0.002	0.010	30.164	0.175	0.175	0.000	0.000	0.000	0.000
314	A	396	TYR	0	0.014	-0.025	31.077	-0.142	-0.142	0.000	0.000	0.000	0.000
315	A	397	PRO	0	0.011	0.045	33.194	0.017	0.017	0.000	0.000	0.000	0.000
316	A	398	ARG	1	0.787	0.860	30.519	9.873	9.873	0.000	0.000	0.000	0.000
317	A	399	PRO	0	0.035	0.001	34.028	-0.040	-0.040	0.000	0.000	0.000	0.000
318	A	400	ALA	0	0.032	0.029	37.423	0.054	0.054	0.000	0.000	0.000	0.000
319	A	401	LEU	0	-0.001	0.003	30.070	0.006	0.006	0.000	0.000	0.000	0.000
320	A	402	LEU	0	0.002	-0.001	32.830	-0.081	-0.081	0.000	0.000	0.000	0.000
321	A	403	GLU	-1	-0.720	-0.807	35.113	-7.491	-7.491	0.000	0.000	0.000	0.000
322	A	404	ALA	0	0.014	0.001	36.318	0.116	0.116	0.000	0.000	0.000	0.000
323	A	405	ILE	0	-0.044	-0.020	31.321	-0.024	-0.024	0.000	0.000	0.000	0.000
324	A	406	ALA	0	-0.022	-0.007	35.248	0.001	0.001	0.000	0.000	0.000	0.000
325	A	407	ARG	1	0.840	0.920	37.817	7.431	7.431	0.000	0.000	0.000	0.000
326	A	408	TYR	0	0.006	0.004	35.816	0.121	0.121	0.000	0.000	0.000	0.000
327	A	409	VAL	0	0.002	-0.007	34.351	0.037	0.037	0.000	0.000	0.000	0.000
328	A	410	GLU	-1	-0.827	-0.865	37.441	-7.338	-7.338	0.000	0.000	0.000	0.000
329	A	411	GLU	-1	-0.834	-0.880	40.885	-7.416	-7.416	0.000	0.000	0.000	0.000
330	A	412	ASP	-1	-0.875	-0.902	37.058	-8.742	-8.742	0.000	0.000	0.000	0.000
331	A	413	LEU	0	-0.093	-0.044	36.886	0.084	0.084	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:82:ARG)