FMO DATABASE

FMODB ID: VRMZ1

Calculation Name: 1G8P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G8P

Chain ID: A

ChEMBL ID:

UniProt ID: P26239

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4521288.790753
FMO2-HF: Nuclear repulsion	4399219.068091
FMO2-HF: Total energy	-122069.722663
FMO2-MP2: Total energy	-122428.215252

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:18:ARG)

Summations of interaction energy for fragment #1(A:18: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.
-94.22	-92.292	-0.015	-0.835	-1.077	0.004

Interaction energy analysis for fragmet #1(A:18:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.975 / q_NPA : 0.983

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	20	VAL	0	-0.001	0.003	3.841	-3.420	-1.599	-0.014	-0.831	-0.975	0.004
4	A	21	PHE	0	-0.025	-0.007	6.196	2.292	2.292	0.000	0.000	0.000	0.000
5	A	22	PRO	0	0.033	0.014	9.814	-0.256	-0.256	0.000	0.000	0.000	0.000
6	A	23	PHE	0	0.031	0.008	11.975	1.015	1.015	0.000	0.000	0.000	0.000
7	A	24	SER	0	-0.019	-0.038	14.593	0.930	0.930	0.000	0.000	0.000	0.000
8	A	25	ALA	0	-0.008	0.016	15.174	0.857	0.857	0.000	0.000	0.000	0.000
9	A	26	ILE	0	-0.029	0.002	13.953	0.317	0.317	0.000	0.000	0.000	0.000
10	A	27	VAL	0	0.002	0.007	17.523	0.596	0.596	0.000	0.000	0.000	0.000
11	A	28	GLY	0	0.029	0.025	21.132	-0.108	-0.108	0.000	0.000	0.000	0.000
12	A	29	GLN	0	0.009	-0.011	18.772	-0.789	-0.789	0.000	0.000	0.000	0.000
13	A	30	GLU	-1	-0.836	-0.918	22.403	-12.044	-12.044	0.000	0.000	0.000	0.000
14	A	31	ASP	-1	-0.774	-0.869	24.452	-10.644	-10.644	0.000	0.000	0.000	0.000
15	A	32	MET	0	-0.003	0.015	18.588	-0.132	-0.132	0.000	0.000	0.000	0.000
16	A	33	LYS	1	0.830	0.896	19.068	13.335	13.335	0.000	0.000	0.000	0.000
17	A	34	LEU	0	0.034	0.020	21.010	-0.251	-0.251	0.000	0.000	0.000	0.000
18	A	35	ALA	0	0.043	0.018	23.081	0.002	0.002	0.000	0.000	0.000	0.000
19	A	36	LEU	0	-0.037	-0.014	16.805	-0.201	-0.201	0.000	0.000	0.000	0.000
20	A	37	LEU	0	0.018	0.005	19.140	-0.319	-0.319	0.000	0.000	0.000	0.000
21	A	38	LEU	0	0.002	-0.003	21.224	0.127	0.127	0.000	0.000	0.000	0.000
22	A	39	THR	0	-0.036	-0.020	21.340	-0.061	-0.061	0.000	0.000	0.000	0.000
23	A	40	ALA	0	-0.025	0.007	18.608	-0.288	-0.288	0.000	0.000	0.000	0.000
24	A	41	VAL	0	-0.026	-0.011	20.134	-0.082	-0.082	0.000	0.000	0.000	0.000
25	A	42	ASP	-1	-0.847	-0.943	23.387	-10.567	-10.567	0.000	0.000	0.000	0.000
26	A	43	PRO	0	0.017	0.007	21.897	0.084	0.084	0.000	0.000	0.000	0.000
27	A	44	GLY	0	-0.026	-0.001	23.882	0.032	0.032	0.000	0.000	0.000	0.000
28	A	45	ILE	0	-0.061	-0.028	26.324	0.398	0.398	0.000	0.000	0.000	0.000
29	A	46	GLY	0	-0.010	-0.007	26.168	0.384	0.384	0.000	0.000	0.000	0.000
30	A	47	GLY	0	-0.006	0.000	23.392	-0.385	-0.385	0.000	0.000	0.000	0.000
31	A	48	VAL	0	-0.013	-0.013	21.814	0.503	0.503	0.000	0.000	0.000	0.000
32	A	49	LEU	0	-0.028	-0.008	22.764	-0.503	-0.503	0.000	0.000	0.000	0.000
33	A	50	VAL	0	0.010	-0.005	20.660	0.269	0.269	0.000	0.000	0.000	0.000
34	A	51	PHE	0	0.078	0.038	23.977	-0.213	-0.213	0.000	0.000	0.000	0.000
35	A	52	GLY	0	0.076	0.022	25.165	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	53	ASP	-1	-0.803	-0.894	25.860	-11.979	-11.979	0.000	0.000	0.000	0.000
37	A	54	ARG	1	0.964	0.964	22.994	10.773	10.773	0.000	0.000	0.000	0.000
38	A	55	GLY	0	-0.013	0.006	20.968	-0.634	-0.634	0.000	0.000	0.000	0.000
39	A	56	THR	0	-0.064	-0.037	20.812	-0.394	-0.394	0.000	0.000	0.000	0.000
40	A	57	GLY	0	0.018	0.021	16.925	-0.261	-0.261	0.000	0.000	0.000	0.000
41	A	58	LYS	1	0.880	0.949	16.802	12.968	12.968	0.000	0.000	0.000	0.000
42	A	59	SER	0	0.053	0.039	13.223	0.031	0.031	0.000	0.000	0.000	0.000
43	A	60	THR	0	-0.052	-0.036	12.037	-1.806	-1.806	0.000	0.000	0.000	0.000
44	A	61	ALA	0	0.056	0.018	12.225	-1.015	-1.015	0.000	0.000	0.000	0.000
45	A	62	VAL	0	0.037	0.025	13.486	-0.165	-0.165	0.000	0.000	0.000	0.000
46	A	63	ARG	1	0.827	0.891	6.724	31.618	31.618	0.000	0.000	0.000	0.000
47	A	64	ALA	0	0.023	0.024	9.225	-1.542	-1.542	0.000	0.000	0.000	0.000
48	A	65	LEU	0	-0.006	-0.001	11.034	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	66	ALA	0	0.001	-0.009	9.750	0.140	0.140	0.000	0.000	0.000	0.000
50	A	67	ALA	0	-0.004	0.004	7.230	-0.678	-0.678	0.000	0.000	0.000	0.000
51	A	68	LEU	0	-0.022	0.014	8.498	-0.227	-0.227	0.000	0.000	0.000	0.000
52	A	69	LEU	0	0.000	0.019	11.447	1.650	1.650	0.000	0.000	0.000	0.000
53	A	70	PRO	0	-0.056	-0.030	10.922	-1.322	-1.322	0.000	0.000	0.000	0.000
54	A	71	GLU	-1	-0.883	-0.936	6.653	-29.533	-29.533	0.000	0.000	0.000	0.000
55	A	72	ILE	0	-0.005	0.005	10.674	2.027	2.027	0.000	0.000	0.000	0.000
56	A	73	GLU	-1	-0.826	-0.892	12.743	-17.671	-17.671	0.000	0.000	0.000	0.000
57	A	74	ALA	0	0.024	-0.010	13.863	0.476	0.476	0.000	0.000	0.000	0.000
58	A	75	VAL	0	-0.021	0.015	15.490	-0.495	-0.495	0.000	0.000	0.000	0.000
59	A	76	GLU	-1	-0.879	-0.933	12.890	-21.785	-21.785	0.000	0.000	0.000	0.000
60	A	77	GLY	0	-0.009	-0.013	13.632	-1.357	-1.357	0.000	0.000	0.000	0.000
61	A	78	CYS	0	-0.089	-0.009	15.625	0.569	0.569	0.000	0.000	0.000	0.000
62	A	79	PRO	0	0.025	0.012	14.610	-1.220	-1.220	0.000	0.000	0.000	0.000
63	A	80	VAL	0	0.041	0.015	15.105	-0.575	-0.575	0.000	0.000	0.000	0.000
64	A	81	SER	0	-0.023	-0.003	13.560	-0.356	-0.356	0.000	0.000	0.000	0.000
65	A	82	SER	0	0.048	0.016	15.700	0.124	0.124	0.000	0.000	0.000	0.000
66	A	83	PRO	0	-0.003	-0.008	18.273	-0.679	-0.679	0.000	0.000	0.000	0.000
67	A	84	ASN	0	-0.022	-0.021	19.712	-0.335	-0.335	0.000	0.000	0.000	0.000
68	A	85	VAL	0	0.041	-0.005	21.903	-0.164	-0.164	0.000	0.000	0.000	0.000
69	A	86	GLU	-1	-0.874	-0.932	23.663	-11.878	-11.878	0.000	0.000	0.000	0.000
70	A	87	MET	0	-0.022	-0.001	23.173	0.169	0.169	0.000	0.000	0.000	0.000
71	A	88	ILE	0	-0.091	-0.032	21.119	-0.537	-0.537	0.000	0.000	0.000	0.000
72	A	89	PRO	0	0.022	0.010	21.822	0.418	0.418	0.000	0.000	0.000	0.000
73	A	90	ASP	-1	-0.847	-0.915	24.663	-11.112	-11.112	0.000	0.000	0.000	0.000
74	A	91	TRP	0	0.009	-0.013	19.444	-0.320	-0.320	0.000	0.000	0.000	0.000
75	A	92	ALA	0	-0.045	-0.015	20.756	-0.355	-0.355	0.000	0.000	0.000	0.000
76	A	93	THR	0	0.006	-0.007	21.390	0.768	0.768	0.000	0.000	0.000	0.000
77	A	94	VAL	0	-0.025	0.003	18.406	-0.741	-0.741	0.000	0.000	0.000	0.000
78	A	95	LEU	0	-0.013	-0.002	19.065	0.617	0.617	0.000	0.000	0.000	0.000
79	A	96	SER	0	-0.009	-0.024	15.929	0.741	0.741	0.000	0.000	0.000	0.000
80	A	97	THR	0	0.002	-0.013	18.247	-0.715	-0.715	0.000	0.000	0.000	0.000
81	A	98	ASN	0	0.010	0.016	17.829	0.953	0.953	0.000	0.000	0.000	0.000
82	A	99	VAL	0	0.000	0.004	17.133	-0.901	-0.901	0.000	0.000	0.000	0.000
83	A	100	ILE	0	-0.010	-0.002	11.089	0.084	0.084	0.000	0.000	0.000	0.000
84	A	101	ARG	1	0.807	0.881	10.680	18.785	18.785	0.000	0.000	0.000	0.000
85	A	102	LYS	1	0.927	0.967	8.134	23.579	23.579	0.000	0.000	0.000	0.000
86	A	103	PRO	0	0.022	0.013	4.569	1.960	2.067	-0.001	-0.004	-0.102	0.000
87	A	104	THR	0	0.021	0.023	7.726	0.943	0.943	0.000	0.000	0.000	0.000
88	A	105	PRO	0	-0.022	-0.001	8.717	-2.473	-2.473	0.000	0.000	0.000	0.000
89	A	106	VAL	0	0.024	0.006	8.700	2.329	2.329	0.000	0.000	0.000	0.000
90	A	107	VAL	0	-0.076	-0.035	8.799	-3.421	-3.421	0.000	0.000	0.000	0.000
91	A	108	ASP	-1	-0.814	-0.892	9.927	-25.459	-25.459	0.000	0.000	0.000	0.000
92	A	109	LEU	0	-0.030	-0.014	12.569	-0.155	-0.155	0.000	0.000	0.000	0.000
93	A	110	PRO	0	-0.024	-0.016	13.950	0.644	0.644	0.000	0.000	0.000	0.000
94	A	111	LEU	0	0.078	0.024	16.512	0.537	0.537	0.000	0.000	0.000	0.000
95	A	112	GLY	0	0.000	-0.001	19.642	-0.296	-0.296	0.000	0.000	0.000	0.000
96	A	113	VAL	0	-0.083	-0.020	17.064	0.055	0.055	0.000	0.000	0.000	0.000
97	A	114	SER	0	0.038	0.013	19.670	0.293	0.293	0.000	0.000	0.000	0.000
98	A	115	GLU	-1	-0.713	-0.865	20.883	-11.757	-11.757	0.000	0.000	0.000	0.000
99	A	116	ASP	-1	-0.843	-0.913	22.242	-12.567	-12.567	0.000	0.000	0.000	0.000
100	A	117	ARG	1	0.912	0.964	15.247	16.540	16.540	0.000	0.000	0.000	0.000
101	A	118	VAL	0	-0.017	0.001	17.245	-1.184	-1.184	0.000	0.000	0.000	0.000
102	A	119	VAL	0	-0.020	-0.023	18.879	-0.574	-0.574	0.000	0.000	0.000	0.000
103	A	120	GLY	0	0.013	0.018	20.126	-0.106	-0.106	0.000	0.000	0.000	0.000
104	A	121	ALA	0	0.005	-0.020	20.873	0.621	0.621	0.000	0.000	0.000	0.000
105	A	122	LEU	0	0.014	0.020	23.397	-0.404	-0.404	0.000	0.000	0.000	0.000
106	A	123	ASP	-1	-0.797	-0.880	24.524	-11.562	-11.562	0.000	0.000	0.000	0.000
107	A	124	ILE	0	0.022	-0.014	26.439	0.272	0.272	0.000	0.000	0.000	0.000
108	A	125	GLU	-1	-0.909	-0.953	28.500	-9.787	-9.787	0.000	0.000	0.000	0.000
109	A	126	ARG	1	0.722	0.846	22.496	13.212	13.212	0.000	0.000	0.000	0.000
110	A	127	ALA	0	-0.025	-0.024	29.267	0.075	0.075	0.000	0.000	0.000	0.000
111	A	128	ILE	0	-0.005	-0.002	30.500	0.256	0.256	0.000	0.000	0.000	0.000
112	A	129	SER	0	-0.095	-0.020	31.004	0.214	0.214	0.000	0.000	0.000	0.000
113	A	130	LYS	1	0.878	0.906	30.641	9.434	9.434	0.000	0.000	0.000	0.000
114	A	131	GLY	0	0.015	0.025	29.934	-0.315	-0.315	0.000	0.000	0.000	0.000
115	A	132	GLU	-1	-0.831	-0.931	28.078	-10.800	-10.800	0.000	0.000	0.000	0.000
116	A	133	LYS	1	0.841	0.939	25.452	11.632	11.632	0.000	0.000	0.000	0.000
117	A	134	ALA	0	-0.058	-0.022	24.654	-0.471	-0.471	0.000	0.000	0.000	0.000
118	A	135	PHE	0	-0.006	-0.003	21.360	-0.169	-0.169	0.000	0.000	0.000	0.000
119	A	136	GLU	-1	-0.833	-0.902	19.220	-15.558	-15.558	0.000	0.000	0.000	0.000
120	A	137	PRO	0	-0.026	-0.005	16.843	0.005	0.005	0.000	0.000	0.000	0.000
121	A	138	GLY	0	0.065	0.031	16.526	-0.522	-0.522	0.000	0.000	0.000	0.000
122	A	139	LEU	0	-0.093	-0.069	12.720	-1.188	-1.188	0.000	0.000	0.000	0.000
123	A	140	LEU	0	0.031	0.014	15.059	-0.901	-0.901	0.000	0.000	0.000	0.000
124	A	141	ALA	0	-0.018	0.000	16.195	0.006	0.006	0.000	0.000	0.000	0.000
125	A	142	ARG	1	0.908	0.951	7.677	28.219	28.219	0.000	0.000	0.000	0.000
126	A	143	ALA	0	-0.005	-0.004	12.619	-1.307	-1.307	0.000	0.000	0.000	0.000
127	A	144	ASN	0	-0.003	0.004	14.490	0.972	0.972	0.000	0.000	0.000	0.000
128	A	145	ARG	1	0.766	0.862	15.114	16.324	16.324	0.000	0.000	0.000	0.000
129	A	146	GLY	0	0.040	0.012	13.431	-0.940	-0.940	0.000	0.000	0.000	0.000
130	A	147	TYR	0	-0.028	-0.011	13.165	1.197	1.197	0.000	0.000	0.000	0.000
131	A	148	LEU	0	0.001	0.011	13.498	-1.449	-1.449	0.000	0.000	0.000	0.000
132	A	149	TYR	0	-0.054	-0.065	13.739	1.038	1.038	0.000	0.000	0.000	0.000
133	A	150	ILE	0	0.022	0.011	15.513	-0.550	-0.550	0.000	0.000	0.000	0.000
134	A	151	ASP	-1	-0.821	-0.883	16.684	-16.167	-16.167	0.000	0.000	0.000	0.000
135	A	152	GLU	-1	-0.840	-0.903	18.552	-12.757	-12.757	0.000	0.000	0.000	0.000
136	A	153	CYS	0	0.028	0.012	21.947	0.294	0.294	0.000	0.000	0.000	0.000
137	A	154	ASN	0	-0.082	-0.051	23.368	-0.086	-0.086	0.000	0.000	0.000	0.000
138	A	155	LEU	0	0.041	0.014	24.547	0.398	0.398	0.000	0.000	0.000	0.000
139	A	156	LEU	0	-0.065	-0.009	21.679	0.086	0.086	0.000	0.000	0.000	0.000
140	A	157	GLU	-1	-0.809	-0.894	25.094	-10.559	-10.559	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.830	-0.906	27.360	-9.996	-9.996	0.000	0.000	0.000	0.000
142	A	159	HIS	1	0.849	0.887	27.622	10.686	10.686	0.000	0.000	0.000	0.000
143	A	160	ILE	0	0.005	0.013	22.664	-0.158	-0.158	0.000	0.000	0.000	0.000
144	A	161	VAL	0	0.002	-0.008	24.891	-0.329	-0.329	0.000	0.000	0.000	0.000
145	A	162	ASP	-1	-0.840	-0.901	25.937	-10.172	-10.172	0.000	0.000	0.000	0.000
146	A	163	LEU	0	0.040	0.029	24.075	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	164	LEU	0	-0.012	-0.017	20.483	-0.322	-0.322	0.000	0.000	0.000	0.000
148	A	165	LEU	0	-0.054	-0.031	23.814	-0.181	-0.181	0.000	0.000	0.000	0.000
149	A	166	ASP	-1	-0.937	-0.964	26.177	-10.472	-10.472	0.000	0.000	0.000	0.000
150	A	167	VAL	0	0.027	0.017	22.547	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	168	ALA	0	-0.031	0.001	22.622	-0.143	-0.143	0.000	0.000	0.000	0.000
152	A	169	GLN	0	-0.055	-0.020	23.717	0.073	0.073	0.000	0.000	0.000	0.000
153	A	170	SER	0	0.049	0.025	27.270	-0.071	-0.071	0.000	0.000	0.000	0.000
154	A	171	GLY	0	-0.059	-0.038	23.956	0.115	0.115	0.000	0.000	0.000	0.000
155	A	172	GLU	-1	-0.848	-0.905	24.314	-11.271	-11.271	0.000	0.000	0.000	0.000
156	A	173	ASN	0	-0.041	-0.029	21.711	0.520	0.520	0.000	0.000	0.000	0.000
157	A	174	VAL	0	0.021	0.006	24.642	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	175	VAL	0	-0.039	-0.024	24.360	0.108	0.108	0.000	0.000	0.000	0.000
159	A	176	GLU	-1	-0.864	-0.925	27.693	-9.449	-9.449	0.000	0.000	0.000	0.000
160	A	177	ARG	1	0.849	0.907	27.340	11.325	11.325	0.000	0.000	0.000	0.000
161	A	178	ASP	-1	-0.902	-0.968	29.437	-10.329	-10.329	0.000	0.000	0.000	0.000
162	A	179	GLY	0	-0.048	-0.017	32.529	0.028	0.028	0.000	0.000	0.000	0.000
163	A	180	LEU	0	-0.021	-0.007	29.775	0.100	0.100	0.000	0.000	0.000	0.000
164	A	181	SER	0	-0.053	-0.038	31.427	-0.089	-0.089	0.000	0.000	0.000	0.000
165	A	182	ILE	0	0.010	0.016	24.913	-0.061	-0.061	0.000	0.000	0.000	0.000
166	A	183	ARG	1	0.829	0.902	26.035	10.343	10.343	0.000	0.000	0.000	0.000
167	A	184	HIS	0	-0.022	-0.006	19.672	-0.252	-0.252	0.000	0.000	0.000	0.000
168	A	185	PRO	0	0.030	0.015	21.384	0.057	0.057	0.000	0.000	0.000	0.000
169	A	186	ALA	0	-0.001	-0.003	19.844	-0.836	-0.836	0.000	0.000	0.000	0.000
170	A	187	ARG	1	0.878	0.939	20.322	12.932	12.932	0.000	0.000	0.000	0.000
171	A	188	PHE	0	-0.006	-0.007	17.191	-0.853	-0.853	0.000	0.000	0.000	0.000
172	A	189	VAL	0	0.021	0.015	17.946	0.842	0.842	0.000	0.000	0.000	0.000
173	A	190	LEU	0	-0.009	-0.003	18.010	-0.906	-0.906	0.000	0.000	0.000	0.000
174	A	191	VAL	0	-0.008	-0.007	17.688	0.529	0.529	0.000	0.000	0.000	0.000
175	A	192	GLY	0	0.018	0.010	18.851	-0.644	-0.644	0.000	0.000	0.000	0.000
176	A	193	SER	0	-0.076	-0.045	19.932	0.611	0.611	0.000	0.000	0.000	0.000
177	A	194	GLY	0	0.017	-0.003	21.729	0.198	0.198	0.000	0.000	0.000	0.000
178	A	195	ASN	0	-0.074	-0.049	24.038	0.425	0.425	0.000	0.000	0.000	0.000
179	A	196	PRO	0	-0.028	-0.021	25.142	0.267	0.267	0.000	0.000	0.000	0.000
180	A	197	GLH	0	-0.058	-0.076	28.292	0.162	0.162	0.000	0.000	0.000	0.000
181	A	198	GLU	-1	-0.902	-0.930	28.956	-10.309	-10.309	0.000	0.000	0.000	0.000
182	A	199	GLY	0	-0.024	-0.026	31.039	0.246	0.246	0.000	0.000	0.000	0.000
183	A	200	ASP	-1	-0.903	-0.900	32.336	-9.203	-9.203	0.000	0.000	0.000	0.000
184	A	201	LEU	0	-0.027	-0.022	30.386	0.182	0.182	0.000	0.000	0.000	0.000
185	A	202	ARG	1	0.853	0.919	27.919	10.586	10.586	0.000	0.000	0.000	0.000
186	A	203	PRO	0	0.078	0.028	33.207	-0.237	-0.237	0.000	0.000	0.000	0.000
187	A	204	GLN	0	-0.003	-0.002	35.077	-0.200	-0.200	0.000	0.000	0.000	0.000
188	A	205	LEU	0	-0.003	-0.004	29.226	-0.091	-0.091	0.000	0.000	0.000	0.000
189	A	206	LEU	0	0.022	0.026	29.794	-0.279	-0.279	0.000	0.000	0.000	0.000
190	A	207	ASP	-1	-0.806	-0.900	31.171	-9.062	-9.062	0.000	0.000	0.000	0.000
191	A	208	ARG	1	0.813	0.898	30.008	10.123	10.123	0.000	0.000	0.000	0.000
192	A	209	PHE	0	0.004	0.013	23.611	-0.375	-0.375	0.000	0.000	0.000	0.000
193	A	210	GLY	0	0.001	0.021	27.446	0.426	0.426	0.000	0.000	0.000	0.000
194	A	211	LEU	0	0.009	-0.008	25.456	0.335	0.335	0.000	0.000	0.000	0.000
195	A	212	SER	0	-0.040	-0.017	27.013	-0.358	-0.358	0.000	0.000	0.000	0.000
196	A	213	VAL	0	-0.020	-0.018	23.514	0.203	0.203	0.000	0.000	0.000	0.000
197	A	214	GLU	-1	-0.902	-0.949	26.263	-10.258	-10.258	0.000	0.000	0.000	0.000
198	A	215	VAL	0	-0.048	-0.022	21.226	-0.080	-0.080	0.000	0.000	0.000	0.000
199	A	216	LEU	0	0.002	0.002	24.598	-0.178	-0.178	0.000	0.000	0.000	0.000
200	A	217	SER	0	-0.069	-0.049	24.376	-0.435	-0.435	0.000	0.000	0.000	0.000
201	A	218	PRO	0	0.006	0.010	24.102	0.434	0.434	0.000	0.000	0.000	0.000
202	A	219	ARG	1	0.970	0.958	27.178	9.292	9.292	0.000	0.000	0.000	0.000
203	A	220	ASP	-1	-0.819	-0.859	29.940	-9.980	-9.980	0.000	0.000	0.000	0.000
204	A	221	VAL	0	0.040	-0.009	28.969	-0.373	-0.373	0.000	0.000	0.000	0.000
205	A	222	GLU	-1	-0.879	-0.935	28.145	-9.589	-9.589	0.000	0.000	0.000	0.000
206	A	223	THR	0	0.003	-0.027	24.968	-0.424	-0.424	0.000	0.000	0.000	0.000
207	A	224	ARG	1	0.852	0.927	23.686	11.364	11.364	0.000	0.000	0.000	0.000
208	A	225	VAL	0	-0.007	-0.005	23.230	-0.585	-0.585	0.000	0.000	0.000	0.000
209	A	226	GLU	-1	-0.801	-0.868	22.751	-12.774	-12.774	0.000	0.000	0.000	0.000
210	A	227	VAL	0	-0.041	-0.026	18.809	-0.626	-0.626	0.000	0.000	0.000	0.000
211	A	228	ILE	0	-0.034	-0.024	18.758	-0.818	-0.818	0.000	0.000	0.000	0.000
212	A	229	ARG	1	0.916	0.957	18.886	12.062	12.062	0.000	0.000	0.000	0.000
213	A	230	ARG	1	0.821	0.899	17.166	13.019	13.019	0.000	0.000	0.000	0.000
214	A	231	ARG	1	0.793	0.861	9.154	22.868	22.868	0.000	0.000	0.000	0.000
215	A	232	ASP	-1	-0.869	-0.931	14.120	-15.628	-15.628	0.000	0.000	0.000	0.000
216	A	233	THR	0	-0.021	-0.028	15.476	-0.102	-0.102	0.000	0.000	0.000	0.000
217	A	234	TYR	0	-0.036	-0.028	6.597	-0.692	-0.692	0.000	0.000	0.000	0.000
218	A	235	ASP	-1	-0.781	-0.878	10.703	-24.264	-24.264	0.000	0.000	0.000	0.000
219	A	236	ALA	0	-0.046	-0.001	11.706	-0.501	-0.501	0.000	0.000	0.000	0.000
220	A	237	ASP	-1	-0.813	-0.919	11.365	-19.285	-19.285	0.000	0.000	0.000	0.000
221	A	238	PRO	0	-0.006	0.008	6.970	0.087	0.087	0.000	0.000	0.000	0.000
222	A	239	LYS	1	0.783	0.892	8.113	18.607	18.607	0.000	0.000	0.000	0.000
223	A	240	ALA	0	0.010	0.011	9.091	0.629	0.629	0.000	0.000	0.000	0.000
224	A	241	PHE	0	-0.010	0.007	11.558	0.709	0.709	0.000	0.000	0.000	0.000
225	A	242	LEU	0	-0.023	-0.027	6.787	0.555	0.555	0.000	0.000	0.000	0.000
226	A	243	GLU	-1	-0.880	-0.936	10.975	-16.548	-16.548	0.000	0.000	0.000	0.000
227	A	244	GLU	-1	-0.865	-0.919	13.078	-12.748	-12.748	0.000	0.000	0.000	0.000
228	A	245	TRP	0	0.007	-0.016	14.075	0.932	0.932	0.000	0.000	0.000	0.000
229	A	246	ARG	1	0.811	0.884	7.883	23.929	23.929	0.000	0.000	0.000	0.000
230	A	247	PRO	0	-0.001	0.009	13.753	0.135	0.135	0.000	0.000	0.000	0.000
231	A	248	LYS	1	0.921	0.966	17.180	14.155	14.155	0.000	0.000	0.000	0.000
232	A	249	ASP	-1	-0.789	-0.877	12.464	-19.317	-19.317	0.000	0.000	0.000	0.000
233	A	250	MET	0	-0.079	-0.046	12.262	-0.194	-0.194	0.000	0.000	0.000	0.000
234	A	251	ASP	-1	-0.848	-0.909	16.343	-12.267	-12.267	0.000	0.000	0.000	0.000
235	A	252	ILE	0	-0.034	-0.022	17.495	0.343	0.343	0.000	0.000	0.000	0.000
236	A	253	ARG	1	0.861	0.916	11.010	19.077	19.077	0.000	0.000	0.000	0.000
237	A	254	ASN	0	-0.057	-0.044	17.430	0.094	0.094	0.000	0.000	0.000	0.000
238	A	255	GLN	0	0.035	0.020	20.497	0.436	0.436	0.000	0.000	0.000	0.000
239	A	256	ILE	0	0.005	0.002	17.783	0.322	0.322	0.000	0.000	0.000	0.000
240	A	257	LEU	0	-0.034	-0.026	17.527	0.221	0.221	0.000	0.000	0.000	0.000
241	A	258	GLU	-1	-0.809	-0.882	21.555	-10.433	-10.433	0.000	0.000	0.000	0.000
242	A	259	ALA	0	0.000	0.011	24.551	0.443	0.443	0.000	0.000	0.000	0.000
243	A	260	ARG	1	0.834	0.900	18.130	14.754	14.754	0.000	0.000	0.000	0.000
244	A	261	GLU	-1	-0.914	-0.949	25.234	-10.626	-10.626	0.000	0.000	0.000	0.000
245	A	262	ARG	1	0.803	0.894	27.137	10.659	10.659	0.000	0.000	0.000	0.000
246	A	263	LEU	0	0.021	0.009	27.249	0.402	0.402	0.000	0.000	0.000	0.000
247	A	264	PRO	0	-0.052	-0.024	30.092	0.285	0.285	0.000	0.000	0.000	0.000
248	A	265	LYS	1	0.829	0.907	31.092	9.534	9.534	0.000	0.000	0.000	0.000
249	A	266	VAL	0	-0.034	0.011	32.356	0.205	0.205	0.000	0.000	0.000	0.000
250	A	267	GLU	-1	-0.914	-0.971	35.356	-7.311	-7.311	0.000	0.000	0.000	0.000
251	A	268	ALA	0	-0.009	-0.018	37.996	-0.121	-0.121	0.000	0.000	0.000	0.000
252	A	269	PRO	0	0.032	0.023	39.818	0.152	0.152	0.000	0.000	0.000	0.000
253	A	270	ASN	0	0.067	0.014	43.258	-0.161	-0.161	0.000	0.000	0.000	0.000
254	A	271	THR	0	0.032	0.021	44.277	0.030	0.030	0.000	0.000	0.000	0.000
255	A	272	ALA	0	0.018	0.023	40.120	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	273	LEU	0	0.012	-0.002	40.803	-0.097	-0.097	0.000	0.000	0.000	0.000
257	A	274	TYR	0	-0.030	-0.023	42.969	0.039	0.039	0.000	0.000	0.000	0.000
258	A	275	ASP	-1	-0.767	-0.851	42.535	-6.958	-6.958	0.000	0.000	0.000	0.000
259	A	276	CYS	0	-0.051	-0.011	39.504	-0.122	-0.122	0.000	0.000	0.000	0.000
260	A	277	ALA	0	0.057	0.035	41.433	-0.048	-0.048	0.000	0.000	0.000	0.000
261	A	278	ALA	0	-0.038	-0.020	44.332	0.057	0.057	0.000	0.000	0.000	0.000
262	A	279	LEU	0	-0.029	-0.026	39.375	0.033	0.033	0.000	0.000	0.000	0.000
263	A	280	CYS	0	-0.040	-0.023	40.333	-0.120	-0.120	0.000	0.000	0.000	0.000
264	A	281	ILE	0	-0.017	0.010	42.619	0.063	0.063	0.000	0.000	0.000	0.000
265	A	282	ALA	0	-0.048	-0.015	45.634	0.077	0.077	0.000	0.000	0.000	0.000
266	A	283	LEU	0	-0.089	-0.032	40.067	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	284	GLY	0	0.007	0.004	43.132	0.101	0.101	0.000	0.000	0.000	0.000
268	A	285	SER	0	-0.053	-0.023	38.778	-0.040	-0.040	0.000	0.000	0.000	0.000
269	A	286	ASP	-1	-0.810	-0.924	40.954	-7.547	-7.547	0.000	0.000	0.000	0.000
270	A	287	GLY	0	0.039	0.017	42.215	0.045	0.045	0.000	0.000	0.000	0.000
271	A	288	LEU	0	-0.008	-0.001	39.577	-0.262	-0.262	0.000	0.000	0.000	0.000
272	A	289	ARG	1	0.878	0.964	29.730	9.800	9.800	0.000	0.000	0.000	0.000
273	A	290	GLY	0	0.088	0.051	35.618	-0.297	-0.297	0.000	0.000	0.000	0.000
274	A	291	GLU	-1	-0.827	-0.948	36.538	-7.533	-7.533	0.000	0.000	0.000	0.000
275	A	292	LEU	0	-0.044	-0.045	35.517	-0.102	-0.102	0.000	0.000	0.000	0.000
276	A	293	THR	0	-0.063	-0.027	30.796	-0.294	-0.294	0.000	0.000	0.000	0.000
277	A	294	LEU	0	0.013	0.024	32.558	-0.255	-0.255	0.000	0.000	0.000	0.000
278	A	295	LEU	0	0.020	0.003	34.279	-0.095	-0.095	0.000	0.000	0.000	0.000
279	A	296	ARG	1	0.901	0.943	30.748	9.685	9.685	0.000	0.000	0.000	0.000
280	A	297	SER	0	0.011	-0.012	29.529	-0.364	-0.364	0.000	0.000	0.000	0.000
281	A	298	ALA	0	0.002	0.006	30.379	-0.141	-0.141	0.000	0.000	0.000	0.000
282	A	299	ARG	1	0.981	0.986	32.495	9.039	9.039	0.000	0.000	0.000	0.000
283	A	300	ALA	0	0.003	0.014	26.985	-0.062	-0.062	0.000	0.000	0.000	0.000
284	A	301	LEU	0	-0.003	0.001	28.267	-0.216	-0.216	0.000	0.000	0.000	0.000
285	A	302	ALA	0	0.016	0.011	29.547	-0.042	-0.042	0.000	0.000	0.000	0.000
286	A	303	ALA	0	-0.009	0.000	28.559	0.043	0.043	0.000	0.000	0.000	0.000
287	A	304	LEU	0	-0.056	-0.040	23.489	-0.142	-0.142	0.000	0.000	0.000	0.000
288	A	305	GLU	-1	-0.934	-0.968	27.432	-9.421	-9.421	0.000	0.000	0.000	0.000
289	A	306	GLY	0	-0.048	-0.017	30.026	0.242	0.242	0.000	0.000	0.000	0.000
290	A	307	ALA	0	-0.045	-0.015	31.507	0.294	0.294	0.000	0.000	0.000	0.000
291	A	308	THR	0	0.007	-0.006	34.534	-0.173	-0.173	0.000	0.000	0.000	0.000
292	A	309	ALA	0	-0.003	0.009	37.138	0.011	0.011	0.000	0.000	0.000	0.000
293	A	310	VAL	0	-0.029	0.000	35.319	-0.079	-0.079	0.000	0.000	0.000	0.000
294	A	311	GLY	0	0.009	-0.001	37.551	0.258	0.258	0.000	0.000	0.000	0.000
295	A	312	ARG	1	0.834	0.864	38.598	6.704	6.704	0.000	0.000	0.000	0.000
296	A	313	ASP	-1	-0.887	-0.948	37.656	-7.714	-7.714	0.000	0.000	0.000	0.000
297	A	314	HIS	0	0.014	0.012	33.495	-0.043	-0.043	0.000	0.000	0.000	0.000
298	A	315	LEU	0	-0.013	-0.018	34.357	-0.245	-0.245	0.000	0.000	0.000	0.000
299	A	316	LYS	1	0.805	0.891	36.170	7.253	7.253	0.000	0.000	0.000	0.000
300	A	317	ARG	1	0.782	0.875	28.955	9.863	9.863	0.000	0.000	0.000	0.000
301	A	318	VAL	0	-0.002	-0.008	30.209	-0.265	-0.265	0.000	0.000	0.000	0.000
302	A	319	ALA	0	0.029	0.032	32.328	-0.133	-0.133	0.000	0.000	0.000	0.000
303	A	320	THR	0	0.015	-0.001	33.017	0.042	0.042	0.000	0.000	0.000	0.000
304	A	321	MET	0	0.032	0.044	27.526	-0.152	-0.152	0.000	0.000	0.000	0.000
305	A	322	ALA	0	0.017	0.009	30.557	-0.220	-0.220	0.000	0.000	0.000	0.000
306	A	323	LEU	0	-0.017	-0.005	32.303	0.071	0.071	0.000	0.000	0.000	0.000
307	A	324	SER	0	-0.019	-0.030	33.355	0.225	0.225	0.000	0.000	0.000	0.000
308	A	325	HIS	0	-0.067	-0.020	30.749	0.298	0.298	0.000	0.000	0.000	0.000
309	A	326	ARG	1	0.739	0.847	31.951	9.447	9.447	0.000	0.000	0.000	0.000
310	A	327	LEU	0	-0.064	-0.010	36.165	0.294	0.294	0.000	0.000	0.000	0.000
311	A	328	ARG	1	0.974	0.988	38.747	6.841	6.841	0.000	0.000	0.000	0.000
312	A	341	VAL	0	0.053	0.017	37.026	0.012	0.012	0.000	0.000	0.000	0.000
313	A	342	ALA	0	0.058	0.023	37.905	0.072	0.072	0.000	0.000	0.000	0.000
314	A	343	ARG	1	0.806	0.890	39.679	6.720	6.720	0.000	0.000	0.000	0.000
315	A	344	THR	0	0.069	0.019	42.734	0.071	0.071	0.000	0.000	0.000	0.000
316	A	345	VAL	0	0.009	0.023	38.696	0.123	0.123	0.000	0.000	0.000	0.000
317	A	346	GLU	-1	-0.822	-0.894	41.050	-7.322	-7.322	0.000	0.000	0.000	0.000
318	A	347	GLU	-1	-0.871	-0.916	44.025	-6.343	-6.343	0.000	0.000	0.000	0.000
319	A	348	THR	0	-0.030	-0.027	44.839	0.167	0.167	0.000	0.000	0.000	0.000
320	A	349	LEU	0	-0.097	-0.045	41.174	0.087	0.087	0.000	0.000	0.000	0.000
321	A	350	PRO	0	-0.005	0.010	44.015	-0.174	-0.174	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ARG)