FMO DATABASE

FMODB ID: 14RVZ

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4529139.897741
FMO2-HF: Nuclear repulsion	4407069.197954
FMO2-HF: Total energy	-122070.699786
FMO2-MP2: Total energy	-122429.067174

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.
-96.399	-94.513	0.001	-0.882	-1.006	0.002

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 : 0.979 / q_NPA : 0.980

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	-0.004	0.002	3.662	-4.515	-2.629	0.001	-0.882	-1.006	0.002
4	A	21	PHE	0	-0.014	-0.004	6.139	2.014	2.014	0.000	0.000	0.000	0.000
5	A	22	PRO	0	0.025	0.020	9.820	-0.132	-0.132	0.000	0.000	0.000	0.000
6	A	23	PHE	0	0.016	0.003	12.145	1.036	1.036	0.000	0.000	0.000	0.000
7	A	24	SER	0	-0.022	-0.042	14.781	0.972	0.972	0.000	0.000	0.000	0.000
8	A	25	ALA	0	-0.008	0.014	15.203	0.859	0.859	0.000	0.000	0.000	0.000
9	A	26	ILE	0	-0.038	-0.001	14.483	0.324	0.324	0.000	0.000	0.000	0.000
10	A	27	VAL	0	0.008	0.010	17.842	0.638	0.638	0.000	0.000	0.000	0.000
11	A	28	GLY	0	0.016	0.019	21.338	-0.102	-0.102	0.000	0.000	0.000	0.000
12	A	29	GLN	0	0.012	-0.017	19.118	-0.859	-0.859	0.000	0.000	0.000	0.000
13	A	30	GLU	-1	-0.814	-0.906	22.829	-12.247	-12.247	0.000	0.000	0.000	0.000
14	A	31	ASP	-1	-0.744	-0.840	24.675	-10.493	-10.493	0.000	0.000	0.000	0.000
15	A	32	MET	0	-0.011	0.011	18.367	0.039	0.039	0.000	0.000	0.000	0.000
16	A	33	LYS	1	0.820	0.900	19.519	12.963	12.963	0.000	0.000	0.000	0.000
17	A	34	LEU	0	0.032	0.019	21.088	-0.253	-0.253	0.000	0.000	0.000	0.000
18	A	35	ALA	0	0.057	0.013	23.516	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	36	LEU	0	-0.034	-0.004	17.060	-0.180	-0.180	0.000	0.000	0.000	0.000
20	A	37	LEU	0	0.015	0.000	19.120	-0.338	-0.338	0.000	0.000	0.000	0.000
21	A	38	LEU	0	-0.007	0.000	21.216	0.139	0.139	0.000	0.000	0.000	0.000
22	A	39	THR	0	-0.032	-0.025	21.499	-0.101	-0.101	0.000	0.000	0.000	0.000
23	A	40	ALA	0	-0.031	0.005	18.617	-0.247	-0.247	0.000	0.000	0.000	0.000
24	A	41	VAL	0	-0.011	-0.004	20.330	-0.144	-0.144	0.000	0.000	0.000	0.000
25	A	42	ASP	-1	-0.797	-0.919	23.689	-10.229	-10.229	0.000	0.000	0.000	0.000
26	A	43	PRO	0	0.022	0.007	22.354	0.114	0.114	0.000	0.000	0.000	0.000
27	A	44	GLY	0	-0.001	0.012	24.406	0.032	0.032	0.000	0.000	0.000	0.000
28	A	45	ILE	0	-0.052	-0.015	26.671	0.375	0.375	0.000	0.000	0.000	0.000
29	A	46	GLY	0	0.027	0.019	26.489	0.367	0.367	0.000	0.000	0.000	0.000
30	A	47	GLY	0	0.014	-0.002	23.449	-0.242	-0.242	0.000	0.000	0.000	0.000
31	A	48	VAL	0	-0.020	-0.010	22.071	0.542	0.542	0.000	0.000	0.000	0.000
32	A	49	LEU	0	-0.004	0.005	23.332	-0.452	-0.452	0.000	0.000	0.000	0.000
33	A	50	VAL	0	-0.008	-0.023	21.037	0.286	0.286	0.000	0.000	0.000	0.000
34	A	51	PHE	0	0.088	0.050	24.251	-0.293	-0.293	0.000	0.000	0.000	0.000
35	A	52	GLY	0	0.085	0.025	25.273	-0.171	-0.171	0.000	0.000	0.000	0.000
36	A	53	ASP	-1	-0.760	-0.843	25.614	-11.997	-11.997	0.000	0.000	0.000	0.000
37	A	54	ARG	1	0.914	0.940	22.917	10.987	10.987	0.000	0.000	0.000	0.000
38	A	55	GLY	0	-0.045	-0.010	21.592	-0.636	-0.636	0.000	0.000	0.000	0.000
39	A	56	THR	0	-0.041	-0.032	21.280	-0.450	-0.450	0.000	0.000	0.000	0.000
40	A	57	GLY	0	0.018	0.014	17.187	-0.173	-0.173	0.000	0.000	0.000	0.000
41	A	58	LYS	1	0.870	0.947	16.249	12.361	12.361	0.000	0.000	0.000	0.000
42	A	59	SER	0	0.048	0.026	13.203	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	60	THR	0	-0.050	-0.035	12.060	-1.672	-1.672	0.000	0.000	0.000	0.000
44	A	61	ALA	0	0.046	0.017	12.587	-0.926	-0.926	0.000	0.000	0.000	0.000
45	A	62	VAL	0	0.021	0.014	13.881	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	63	ARG	1	0.800	0.868	7.358	30.389	30.389	0.000	0.000	0.000	0.000
47	A	64	ALA	0	0.027	0.018	9.362	-1.558	-1.558	0.000	0.000	0.000	0.000
48	A	65	LEU	0	-0.013	0.001	11.087	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	66	ALA	0	0.015	0.004	10.210	0.207	0.207	0.000	0.000	0.000	0.000
50	A	67	ALA	0	0.002	0.007	7.303	-0.717	-0.717	0.000	0.000	0.000	0.000
51	A	68	LEU	0	-0.040	0.005	8.622	-0.442	-0.442	0.000	0.000	0.000	0.000
52	A	69	LEU	0	0.035	0.035	11.536	1.452	1.452	0.000	0.000	0.000	0.000
53	A	70	PRO	0	-0.033	-0.020	11.164	-1.229	-1.229	0.000	0.000	0.000	0.000
54	A	71	GLU	-1	-0.894	-0.942	7.138	-28.619	-28.619	0.000	0.000	0.000	0.000
55	A	72	ILE	0	-0.013	0.013	10.715	1.938	1.938	0.000	0.000	0.000	0.000
56	A	73	GLU	-1	-0.801	-0.882	12.742	-17.427	-17.427	0.000	0.000	0.000	0.000
57	A	74	ALA	0	0.038	-0.004	14.258	0.612	0.612	0.000	0.000	0.000	0.000
58	A	75	VAL	0	-0.001	0.021	15.633	-0.563	-0.563	0.000	0.000	0.000	0.000
59	A	76	GLU	-1	-0.855	-0.915	12.753	-21.312	-21.312	0.000	0.000	0.000	0.000
60	A	77	GLY	0	-0.011	-0.015	13.188	-1.572	-1.572	0.000	0.000	0.000	0.000
61	A	78	CYS	0	-0.059	0.003	15.001	0.690	0.690	0.000	0.000	0.000	0.000
62	A	79	PRO	0	0.000	0.001	14.511	-1.097	-1.097	0.000	0.000	0.000	0.000
63	A	80	VAL	0	0.047	0.019	15.275	-0.436	-0.436	0.000	0.000	0.000	0.000
64	A	81	SER	0	-0.035	-0.015	13.701	-0.225	-0.225	0.000	0.000	0.000	0.000
65	A	82	SER	0	0.036	-0.013	16.014	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	83	PRO	0	-0.021	-0.011	18.704	-0.681	-0.681	0.000	0.000	0.000	0.000
67	A	84	ASN	0	-0.032	-0.031	19.778	-0.508	-0.508	0.000	0.000	0.000	0.000
68	A	85	VAL	0	0.049	0.010	22.218	-0.200	-0.200	0.000	0.000	0.000	0.000
69	A	86	GLU	-1	-0.866	-0.927	24.016	-11.957	-11.957	0.000	0.000	0.000	0.000
70	A	87	MET	0	-0.012	0.001	23.538	0.258	0.258	0.000	0.000	0.000	0.000
71	A	88	ILE	0	-0.061	-0.003	21.203	-0.667	-0.667	0.000	0.000	0.000	0.000
72	A	89	PRO	0	0.016	0.007	22.011	0.435	0.435	0.000	0.000	0.000	0.000
73	A	90	ASP	-1	-0.849	-0.913	24.742	-11.123	-11.123	0.000	0.000	0.000	0.000
74	A	91	TRP	0	0.025	0.009	19.542	-0.307	-0.307	0.000	0.000	0.000	0.000
75	A	92	ALA	0	-0.033	0.000	20.737	-0.321	-0.321	0.000	0.000	0.000	0.000
76	A	93	THR	0	-0.007	-0.022	20.893	0.842	0.842	0.000	0.000	0.000	0.000
77	A	94	VAL	0	-0.021	-0.004	17.926	-0.757	-0.757	0.000	0.000	0.000	0.000
78	A	95	LEU	0	-0.004	0.004	18.865	0.541	0.541	0.000	0.000	0.000	0.000
79	A	96	SER	0	-0.007	-0.021	15.612	0.481	0.481	0.000	0.000	0.000	0.000
80	A	97	THR	0	0.007	-0.012	17.714	-0.751	-0.751	0.000	0.000	0.000	0.000
81	A	98	ASN	0	-0.028	-0.008	16.984	1.136	1.136	0.000	0.000	0.000	0.000
82	A	99	VAL	0	-0.003	0.008	17.334	-0.860	-0.860	0.000	0.000	0.000	0.000
83	A	100	ILE	0	-0.011	-0.003	11.251	0.222	0.222	0.000	0.000	0.000	0.000
84	A	101	ARG	1	0.795	0.870	10.597	18.225	18.225	0.000	0.000	0.000	0.000
85	A	102	LYS	1	0.930	0.974	8.118	22.712	22.712	0.000	0.000	0.000	0.000
86	A	103	PRO	0	0.011	0.004	5.012	1.952	1.952	0.000	0.000	0.000	0.000
87	A	104	THR	0	0.004	0.010	7.946	0.826	0.826	0.000	0.000	0.000	0.000
88	A	105	PRO	0	-0.016	0.013	9.217	-2.076	-2.076	0.000	0.000	0.000	0.000
89	A	106	VAL	0	0.031	-0.001	9.272	2.071	2.071	0.000	0.000	0.000	0.000
90	A	107	VAL	0	-0.071	-0.017	9.157	-3.565	-3.565	0.000	0.000	0.000	0.000
91	A	108	ASP	-1	-0.797	-0.884	10.292	-24.766	-24.766	0.000	0.000	0.000	0.000
92	A	109	LEU	0	-0.020	-0.007	13.001	-0.335	-0.335	0.000	0.000	0.000	0.000
93	A	110	PRO	0	-0.029	-0.011	14.364	0.614	0.614	0.000	0.000	0.000	0.000
94	A	111	LEU	0	0.055	0.012	16.907	0.493	0.493	0.000	0.000	0.000	0.000
95	A	112	GLY	0	0.021	0.008	20.293	-0.150	-0.150	0.000	0.000	0.000	0.000
96	A	113	VAL	0	-0.098	-0.031	17.320	0.058	0.058	0.000	0.000	0.000	0.000
97	A	114	SER	0	0.012	-0.017	19.895	0.250	0.250	0.000	0.000	0.000	0.000
98	A	115	GLU	-1	-0.742	-0.866	21.230	-11.672	-11.672	0.000	0.000	0.000	0.000
99	A	116	ASP	-1	-0.796	-0.873	22.375	-13.192	-13.192	0.000	0.000	0.000	0.000
100	A	117	ARG	1	0.936	0.973	15.412	16.315	16.315	0.000	0.000	0.000	0.000
101	A	118	VAL	0	-0.024	0.000	17.500	-1.184	-1.184	0.000	0.000	0.000	0.000
102	A	119	VAL	0	-0.014	-0.017	19.053	-0.597	-0.597	0.000	0.000	0.000	0.000
103	A	120	GLY	0	0.026	0.023	20.508	-0.107	-0.107	0.000	0.000	0.000	0.000
104	A	121	ALA	0	-0.001	-0.019	21.260	0.618	0.618	0.000	0.000	0.000	0.000
105	A	122	LEU	0	-0.003	0.007	23.827	-0.368	-0.368	0.000	0.000	0.000	0.000
106	A	123	ASP	-1	-0.799	-0.882	24.578	-11.534	-11.534	0.000	0.000	0.000	0.000
107	A	124	ILE	0	0.046	0.007	26.482	0.269	0.269	0.000	0.000	0.000	0.000
108	A	125	GLU	-1	-0.884	-0.945	28.783	-9.687	-9.687	0.000	0.000	0.000	0.000
109	A	126	ARG	1	0.727	0.842	22.342	13.204	13.204	0.000	0.000	0.000	0.000
110	A	127	ALA	0	-0.006	-0.003	29.206	0.125	0.125	0.000	0.000	0.000	0.000
111	A	128	ILE	0	-0.031	-0.016	30.882	0.274	0.274	0.000	0.000	0.000	0.000
112	A	129	SER	0	-0.082	-0.024	31.064	0.256	0.256	0.000	0.000	0.000	0.000
113	A	130	LYS	1	0.843	0.899	30.333	9.388	9.388	0.000	0.000	0.000	0.000
114	A	131	GLY	0	0.012	0.020	30.819	-0.165	-0.165	0.000	0.000	0.000	0.000
115	A	132	GLU	-1	-0.866	-0.959	28.230	-10.743	-10.743	0.000	0.000	0.000	0.000
116	A	133	LYS	1	0.797	0.891	25.322	11.605	11.605	0.000	0.000	0.000	0.000
117	A	134	ALA	0	-0.022	0.004	24.855	-0.480	-0.480	0.000	0.000	0.000	0.000
118	A	135	PHE	0	0.006	0.007	21.559	-0.145	-0.145	0.000	0.000	0.000	0.000
119	A	136	GLU	-1	-0.819	-0.885	19.234	-15.518	-15.518	0.000	0.000	0.000	0.000
120	A	137	PRO	0	-0.032	-0.013	16.736	0.162	0.162	0.000	0.000	0.000	0.000
121	A	138	GLY	0	0.056	0.028	17.063	-0.680	-0.680	0.000	0.000	0.000	0.000
122	A	139	LEU	0	-0.091	-0.069	12.969	-1.118	-1.118	0.000	0.000	0.000	0.000
123	A	140	LEU	0	0.024	0.004	15.221	-0.887	-0.887	0.000	0.000	0.000	0.000
124	A	141	ALA	0	-0.022	0.004	16.313	0.154	0.154	0.000	0.000	0.000	0.000
125	A	142	ARG	1	0.908	0.949	7.756	27.770	27.770	0.000	0.000	0.000	0.000
126	A	143	ALA	0	0.013	0.007	12.627	-1.452	-1.452	0.000	0.000	0.000	0.000
127	A	144	ASN	0	-0.011	-0.009	14.654	0.954	0.954	0.000	0.000	0.000	0.000
128	A	145	ARG	1	0.768	0.867	15.370	16.185	16.185	0.000	0.000	0.000	0.000
129	A	146	GLY	0	0.032	0.016	13.806	-0.612	-0.612	0.000	0.000	0.000	0.000
130	A	147	TYR	0	-0.020	-0.004	13.522	1.158	1.158	0.000	0.000	0.000	0.000
131	A	148	LEU	0	-0.008	-0.002	14.043	-1.417	-1.417	0.000	0.000	0.000	0.000
132	A	149	TYR	0	-0.051	-0.057	14.220	1.158	1.158	0.000	0.000	0.000	0.000
133	A	150	ILE	0	0.027	-0.001	16.093	-0.419	-0.419	0.000	0.000	0.000	0.000
134	A	151	ASP	-1	-0.821	-0.886	16.895	-15.911	-15.911	0.000	0.000	0.000	0.000
135	A	152	GLU	-1	-0.839	-0.898	18.830	-12.499	-12.499	0.000	0.000	0.000	0.000
136	A	153	CYS	0	-0.015	0.000	22.287	0.265	0.265	0.000	0.000	0.000	0.000
137	A	154	ASN	0	-0.047	-0.028	23.573	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	155	LEU	0	0.015	0.007	24.902	0.389	0.389	0.000	0.000	0.000	0.000
139	A	156	LEU	0	-0.043	0.001	21.743	0.115	0.115	0.000	0.000	0.000	0.000
140	A	157	GLU	-1	-0.806	-0.895	25.047	-10.492	-10.492	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.837	-0.916	27.408	-10.020	-10.020	0.000	0.000	0.000	0.000
142	A	159	HIS	1	0.826	0.881	27.493	10.706	10.706	0.000	0.000	0.000	0.000
143	A	160	ILE	0	0.014	0.018	22.721	-0.151	-0.151	0.000	0.000	0.000	0.000
144	A	161	VAL	0	0.005	-0.009	25.043	-0.316	-0.316	0.000	0.000	0.000	0.000
145	A	162	ASP	-1	-0.839	-0.904	26.260	-10.066	-10.066	0.000	0.000	0.000	0.000
146	A	163	LEU	0	0.034	0.027	24.435	-0.076	-0.076	0.000	0.000	0.000	0.000
147	A	164	LEU	0	-0.027	-0.024	20.576	-0.334	-0.334	0.000	0.000	0.000	0.000
148	A	165	LEU	0	-0.035	-0.022	24.072	-0.235	-0.235	0.000	0.000	0.000	0.000
149	A	166	ASP	-1	-0.898	-0.946	26.501	-10.319	-10.319	0.000	0.000	0.000	0.000
150	A	167	VAL	0	-0.005	-0.001	22.782	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	168	ALA	0	-0.025	-0.007	22.865	-0.212	-0.212	0.000	0.000	0.000	0.000
152	A	169	GLN	0	-0.071	-0.022	24.062	0.077	0.077	0.000	0.000	0.000	0.000
153	A	170	SER	0	0.066	0.028	27.731	-0.134	-0.134	0.000	0.000	0.000	0.000
154	A	171	GLY	0	-0.039	-0.021	24.230	0.091	0.091	0.000	0.000	0.000	0.000
155	A	172	GLU	-1	-0.846	-0.901	24.539	-11.224	-11.224	0.000	0.000	0.000	0.000
156	A	173	ASN	0	-0.048	-0.042	21.722	0.526	0.526	0.000	0.000	0.000	0.000
157	A	174	VAL	0	0.016	0.001	24.550	0.035	0.035	0.000	0.000	0.000	0.000
158	A	175	VAL	0	-0.056	-0.033	24.348	0.088	0.088	0.000	0.000	0.000	0.000
159	A	176	GLU	-1	-0.829	-0.885	27.743	-9.426	-9.426	0.000	0.000	0.000	0.000
160	A	177	ARG	1	0.838	0.903	27.780	11.128	11.128	0.000	0.000	0.000	0.000
161	A	178	ASP	-1	-0.904	-0.965	29.220	-10.326	-10.326	0.000	0.000	0.000	0.000
162	A	179	GLY	0	-0.023	0.000	32.518	0.074	0.074	0.000	0.000	0.000	0.000
163	A	180	LEU	0	-0.047	-0.021	30.003	0.134	0.134	0.000	0.000	0.000	0.000
164	A	181	SER	0	-0.045	-0.049	31.729	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	182	ILE	0	0.020	0.023	25.096	-0.106	-0.106	0.000	0.000	0.000	0.000
166	A	183	ARG	1	0.802	0.877	26.266	10.300	10.300	0.000	0.000	0.000	0.000
167	A	184	HIS	0	-0.020	-0.013	19.770	-0.334	-0.334	0.000	0.000	0.000	0.000
168	A	185	PRO	0	0.029	0.017	21.827	0.025	0.025	0.000	0.000	0.000	0.000
169	A	186	ALA	0	0.007	0.004	20.202	-0.827	-0.827	0.000	0.000	0.000	0.000
170	A	187	ARG	1	0.868	0.941	21.034	12.650	12.650	0.000	0.000	0.000	0.000
171	A	188	PHE	0	-0.024	-0.012	17.567	-0.780	-0.780	0.000	0.000	0.000	0.000
172	A	189	VAL	0	0.012	0.005	18.166	0.852	0.852	0.000	0.000	0.000	0.000
173	A	190	LEU	0	-0.003	0.000	18.443	-0.916	-0.916	0.000	0.000	0.000	0.000
174	A	191	VAL	0	-0.027	-0.016	18.105	0.480	0.480	0.000	0.000	0.000	0.000
175	A	192	GLY	0	0.034	0.018	19.223	-0.673	-0.673	0.000	0.000	0.000	0.000
176	A	193	SER	0	-0.060	-0.036	20.565	0.687	0.687	0.000	0.000	0.000	0.000
177	A	194	GLY	0	0.003	0.002	22.307	0.176	0.176	0.000	0.000	0.000	0.000
178	A	195	ASN	0	-0.013	-0.033	24.728	0.250	0.250	0.000	0.000	0.000	0.000
179	A	196	PRO	0	-0.074	-0.052	25.292	0.301	0.301	0.000	0.000	0.000	0.000
180	A	197	GLH	0	-0.051	-0.075	28.321	0.193	0.193	0.000	0.000	0.000	0.000
181	A	198	GLU	-1	-0.876	-0.919	29.113	-10.361	-10.361	0.000	0.000	0.000	0.000
182	A	199	GLY	0	-0.024	-0.006	31.290	0.234	0.234	0.000	0.000	0.000	0.000
183	A	200	ASP	-1	-0.908	-0.921	32.953	-9.075	-9.075	0.000	0.000	0.000	0.000
184	A	201	LEU	0	0.003	0.004	30.855	0.197	0.197	0.000	0.000	0.000	0.000
185	A	202	ARG	1	0.807	0.897	27.713	10.494	10.494	0.000	0.000	0.000	0.000
186	A	203	PRO	0	0.087	0.030	33.482	-0.211	-0.211	0.000	0.000	0.000	0.000
187	A	204	GLN	0	0.005	-0.001	34.907	-0.250	-0.250	0.000	0.000	0.000	0.000
188	A	205	LEU	0	-0.021	-0.012	29.722	-0.067	-0.067	0.000	0.000	0.000	0.000
189	A	206	LEU	0	0.006	0.017	30.100	-0.334	-0.334	0.000	0.000	0.000	0.000
190	A	207	ASP	-1	-0.782	-0.891	31.117	-9.124	-9.124	0.000	0.000	0.000	0.000
191	A	208	ARG	1	0.841	0.906	30.234	10.005	10.005	0.000	0.000	0.000	0.000
192	A	209	PHE	0	0.011	0.015	23.800	-0.379	-0.379	0.000	0.000	0.000	0.000
193	A	210	GLY	0	0.004	0.015	27.553	0.437	0.437	0.000	0.000	0.000	0.000
194	A	211	LEU	0	-0.020	-0.015	25.869	0.370	0.370	0.000	0.000	0.000	0.000
195	A	212	SER	0	-0.030	-0.018	27.379	-0.294	-0.294	0.000	0.000	0.000	0.000
196	A	213	VAL	0	-0.010	-0.015	23.686	0.130	0.130	0.000	0.000	0.000	0.000
197	A	214	GLU	-1	-0.914	-0.956	27.015	-10.116	-10.116	0.000	0.000	0.000	0.000
198	A	215	VAL	0	-0.045	-0.020	21.856	-0.096	-0.096	0.000	0.000	0.000	0.000
199	A	216	LEU	0	-0.004	0.000	25.139	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	217	SER	0	-0.067	-0.060	24.681	-0.401	-0.401	0.000	0.000	0.000	0.000
201	A	218	PRO	0	0.015	0.015	24.279	0.442	0.442	0.000	0.000	0.000	0.000
202	A	219	ARG	1	0.927	0.953	27.325	9.380	9.380	0.000	0.000	0.000	0.000
203	A	220	ASP	-1	-0.787	-0.858	29.519	-10.024	-10.024	0.000	0.000	0.000	0.000
204	A	221	VAL	0	0.016	-0.002	29.080	-0.380	-0.380	0.000	0.000	0.000	0.000
205	A	222	GLU	-1	-0.871	-0.941	27.910	-9.708	-9.708	0.000	0.000	0.000	0.000
206	A	223	THR	0	-0.002	-0.031	24.667	-0.395	-0.395	0.000	0.000	0.000	0.000
207	A	224	ARG	1	0.859	0.929	24.038	11.204	11.204	0.000	0.000	0.000	0.000
208	A	225	VAL	0	-0.001	0.000	23.123	-0.581	-0.581	0.000	0.000	0.000	0.000
209	A	226	GLU	-1	-0.800	-0.872	22.522	-12.823	-12.823	0.000	0.000	0.000	0.000
210	A	227	VAL	0	-0.031	-0.019	18.742	-0.639	-0.639	0.000	0.000	0.000	0.000
211	A	228	ILE	0	-0.025	-0.014	18.508	-0.843	-0.843	0.000	0.000	0.000	0.000
212	A	229	ARG	1	0.886	0.930	18.604	12.149	12.149	0.000	0.000	0.000	0.000
213	A	230	ARG	1	0.814	0.890	16.972	13.045	13.045	0.000	0.000	0.000	0.000
214	A	231	ARG	1	0.797	0.865	9.147	22.652	22.652	0.000	0.000	0.000	0.000
215	A	232	ASP	-1	-0.836	-0.911	14.074	-15.491	-15.491	0.000	0.000	0.000	0.000
216	A	233	THR	0	-0.018	-0.031	15.638	-0.188	-0.188	0.000	0.000	0.000	0.000
217	A	234	TYR	0	-0.039	-0.020	6.383	-0.799	-0.799	0.000	0.000	0.000	0.000
218	A	235	ASP	-1	-0.795	-0.882	10.590	-24.413	-24.413	0.000	0.000	0.000	0.000
219	A	236	ALA	0	-0.048	-0.007	12.071	-0.374	-0.374	0.000	0.000	0.000	0.000
220	A	237	ASP	-1	-0.788	-0.899	11.461	-19.232	-19.232	0.000	0.000	0.000	0.000
221	A	238	PRO	0	0.001	0.012	7.036	0.048	0.048	0.000	0.000	0.000	0.000
222	A	239	LYS	1	0.761	0.879	8.521	18.230	18.230	0.000	0.000	0.000	0.000
223	A	240	ALA	0	0.019	0.012	9.521	0.635	0.635	0.000	0.000	0.000	0.000
224	A	241	PHE	0	-0.014	-0.003	11.733	0.734	0.734	0.000	0.000	0.000	0.000
225	A	242	LEU	0	-0.030	-0.026	6.988	0.399	0.399	0.000	0.000	0.000	0.000
226	A	243	GLU	-1	-0.870	-0.939	11.275	-16.479	-16.479	0.000	0.000	0.000	0.000
227	A	244	GLU	-1	-0.844	-0.891	13.617	-12.737	-12.737	0.000	0.000	0.000	0.000
228	A	245	TRP	0	-0.003	-0.016	14.168	0.941	0.941	0.000	0.000	0.000	0.000
229	A	246	ARG	1	0.798	0.884	7.515	24.372	24.372	0.000	0.000	0.000	0.000
230	A	247	PRO	0	-0.008	-0.002	13.736	0.104	0.104	0.000	0.000	0.000	0.000
231	A	248	LYS	1	0.891	0.935	17.216	14.086	14.086	0.000	0.000	0.000	0.000
232	A	249	ASP	-1	-0.769	-0.871	12.390	-19.408	-19.408	0.000	0.000	0.000	0.000
233	A	250	MET	0	-0.072	-0.036	12.333	-0.185	-0.185	0.000	0.000	0.000	0.000
234	A	251	ASP	-1	-0.857	-0.920	16.399	-12.290	-12.290	0.000	0.000	0.000	0.000
235	A	252	ILE	0	-0.018	-0.011	17.556	0.356	0.356	0.000	0.000	0.000	0.000
236	A	253	ARG	1	0.818	0.890	10.750	19.304	19.304	0.000	0.000	0.000	0.000
237	A	254	ASN	0	-0.044	-0.035	17.246	0.147	0.147	0.000	0.000	0.000	0.000
238	A	255	GLN	0	0.033	0.020	20.495	0.215	0.215	0.000	0.000	0.000	0.000
239	A	256	ILE	0	0.014	0.003	17.594	0.308	0.308	0.000	0.000	0.000	0.000
240	A	257	LEU	0	-0.041	-0.021	17.718	0.212	0.212	0.000	0.000	0.000	0.000
241	A	258	GLU	-1	-0.805	-0.888	21.681	-10.350	-10.350	0.000	0.000	0.000	0.000
242	A	259	ALA	0	-0.014	0.010	24.465	0.442	0.442	0.000	0.000	0.000	0.000
243	A	260	ARG	1	0.827	0.887	18.190	14.725	14.725	0.000	0.000	0.000	0.000
244	A	261	GLU	-1	-0.881	-0.938	25.336	-9.926	-9.926	0.000	0.000	0.000	0.000
245	A	262	ARG	1	0.819	0.896	27.206	10.557	10.557	0.000	0.000	0.000	0.000
246	A	263	LEU	0	0.015	0.018	27.186	0.380	0.380	0.000	0.000	0.000	0.000
247	A	264	PRO	0	-0.074	-0.039	29.948	0.273	0.273	0.000	0.000	0.000	0.000
248	A	265	LYS	1	0.806	0.897	30.601	9.654	9.654	0.000	0.000	0.000	0.000
249	A	266	VAL	0	-0.025	0.021	32.329	0.187	0.187	0.000	0.000	0.000	0.000
250	A	267	GLU	-1	-0.928	-0.970	35.195	-7.314	-7.314	0.000	0.000	0.000	0.000
251	A	268	ALA	0	0.001	-0.018	38.077	-0.134	-0.134	0.000	0.000	0.000	0.000
252	A	269	PRO	0	0.040	0.030	39.866	0.152	0.152	0.000	0.000	0.000	0.000
253	A	270	ASN	0	0.047	0.000	43.495	-0.144	-0.144	0.000	0.000	0.000	0.000
254	A	271	THR	0	0.024	0.012	44.397	0.048	0.048	0.000	0.000	0.000	0.000
255	A	272	ALA	0	0.013	0.019	40.175	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	273	LEU	0	-0.003	-0.008	41.043	-0.100	-0.100	0.000	0.000	0.000	0.000
257	A	274	TYR	0	-0.024	-0.020	43.121	0.019	0.019	0.000	0.000	0.000	0.000
258	A	275	ASP	-1	-0.755	-0.847	42.586	-6.931	-6.931	0.000	0.000	0.000	0.000
259	A	276	CYS	0	-0.038	-0.004	39.356	-0.122	-0.122	0.000	0.000	0.000	0.000
260	A	277	ALA	0	0.052	0.037	41.412	-0.053	-0.053	0.000	0.000	0.000	0.000
261	A	278	ALA	0	-0.037	-0.018	44.168	0.044	0.044	0.000	0.000	0.000	0.000
262	A	279	LEU	0	-0.013	-0.018	39.336	0.027	0.027	0.000	0.000	0.000	0.000
263	A	280	CYS	0	-0.051	-0.016	40.335	-0.132	-0.132	0.000	0.000	0.000	0.000
264	A	281	ILE	0	0.022	0.009	42.472	0.062	0.062	0.000	0.000	0.000	0.000
265	A	282	ALA	0	-0.060	-0.013	45.436	0.121	0.121	0.000	0.000	0.000	0.000
266	A	283	LEU	0	-0.054	-0.026	40.280	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	284	GLY	0	-0.037	-0.019	43.629	0.091	0.091	0.000	0.000	0.000	0.000
268	A	285	SER	0	-0.048	-0.060	39.073	-0.168	-0.168	0.000	0.000	0.000	0.000
269	A	286	ASP	-1	-0.878	-0.928	41.416	-7.411	-7.411	0.000	0.000	0.000	0.000
270	A	287	GLY	0	0.052	0.016	42.257	0.077	0.077	0.000	0.000	0.000	0.000
271	A	288	LEU	0	-0.040	-0.029	39.578	-0.217	-0.217	0.000	0.000	0.000	0.000
272	A	289	ARG	1	0.807	0.920	29.923	9.744	9.744	0.000	0.000	0.000	0.000
273	A	290	GLY	0	0.085	0.053	35.543	-0.290	-0.290	0.000	0.000	0.000	0.000
274	A	291	GLU	-1	-0.804	-0.924	36.400	-7.553	-7.553	0.000	0.000	0.000	0.000
275	A	292	LEU	0	-0.002	-0.011	35.794	-0.120	-0.120	0.000	0.000	0.000	0.000
276	A	293	THR	0	-0.059	-0.019	30.952	-0.324	-0.324	0.000	0.000	0.000	0.000
277	A	294	LEU	0	0.021	0.032	32.356	-0.293	-0.293	0.000	0.000	0.000	0.000
278	A	295	LEU	0	0.043	0.010	34.013	-0.124	-0.124	0.000	0.000	0.000	0.000
279	A	296	ARG	1	0.834	0.907	30.937	9.663	9.663	0.000	0.000	0.000	0.000
280	A	297	SER	0	0.026	-0.004	29.527	-0.348	-0.348	0.000	0.000	0.000	0.000
281	A	298	ALA	0	0.002	0.002	30.395	-0.150	-0.150	0.000	0.000	0.000	0.000
282	A	299	ARG	1	0.924	0.962	31.502	9.314	9.314	0.000	0.000	0.000	0.000
283	A	300	ALA	0	0.000	0.000	26.993	-0.070	-0.070	0.000	0.000	0.000	0.000
284	A	301	LEU	0	-0.027	-0.008	28.160	-0.239	-0.239	0.000	0.000	0.000	0.000
285	A	302	ALA	0	0.019	0.015	29.645	-0.068	-0.068	0.000	0.000	0.000	0.000
286	A	303	ALA	0	-0.013	-0.001	28.568	0.049	0.049	0.000	0.000	0.000	0.000
287	A	304	LEU	0	-0.057	-0.040	23.478	-0.148	-0.148	0.000	0.000	0.000	0.000
288	A	305	GLU	-1	-0.897	-0.954	27.159	-9.223	-9.223	0.000	0.000	0.000	0.000
289	A	306	GLY	0	-0.041	-0.011	30.198	0.166	0.166	0.000	0.000	0.000	0.000
290	A	307	ALA	0	-0.043	-0.011	31.360	0.275	0.275	0.000	0.000	0.000	0.000
291	A	308	THR	0	0.004	-0.013	34.500	-0.170	-0.170	0.000	0.000	0.000	0.000
292	A	309	ALA	0	-0.002	0.008	36.998	0.015	0.015	0.000	0.000	0.000	0.000
293	A	310	VAL	0	-0.025	0.001	35.419	-0.095	-0.095	0.000	0.000	0.000	0.000
294	A	311	GLY	0	0.008	-0.003	37.615	0.263	0.263	0.000	0.000	0.000	0.000
295	A	312	ARG	1	0.828	0.872	38.716	6.668	6.668	0.000	0.000	0.000	0.000
296	A	313	ASP	-1	-0.881	-0.954	38.089	-7.647	-7.647	0.000	0.000	0.000	0.000
297	A	314	HIS	0	0.001	0.004	33.843	-0.065	-0.065	0.000	0.000	0.000	0.000
298	A	315	LEU	0	-0.006	-0.009	34.526	-0.250	-0.250	0.000	0.000	0.000	0.000
299	A	316	LYS	1	0.796	0.889	36.235	7.215	7.215	0.000	0.000	0.000	0.000
300	A	317	ARG	1	0.768	0.855	29.442	9.737	9.737	0.000	0.000	0.000	0.000
301	A	318	VAL	0	-0.006	-0.009	30.443	-0.244	-0.244	0.000	0.000	0.000	0.000
302	A	319	ALA	0	0.023	0.022	32.483	-0.143	-0.143	0.000	0.000	0.000	0.000
303	A	320	THR	0	0.011	-0.005	33.257	0.068	0.068	0.000	0.000	0.000	0.000
304	A	321	MET	0	0.022	0.044	27.864	-0.164	-0.164	0.000	0.000	0.000	0.000
305	A	322	ALA	0	0.007	0.003	30.896	-0.189	-0.189	0.000	0.000	0.000	0.000
306	A	323	LEU	0	0.017	0.006	32.664	0.079	0.079	0.000	0.000	0.000	0.000
307	A	324	SER	0	-0.035	-0.036	33.422	0.235	0.235	0.000	0.000	0.000	0.000
308	A	325	HIS	0	-0.064	-0.019	30.852	0.270	0.270	0.000	0.000	0.000	0.000
309	A	326	ARG	1	0.719	0.851	32.136	9.347	9.347	0.000	0.000	0.000	0.000
310	A	327	LEU	0	-0.005	0.027	36.395	0.297	0.297	0.000	0.000	0.000	0.000
311	A	328	ARG	1	0.952	0.978	38.903	6.824	6.824	0.000	0.000	0.000	0.000
312	A	341	VAL	0	0.052	0.020	37.251	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	342	ALA	0	0.041	0.011	37.884	0.147	0.147	0.000	0.000	0.000	0.000
314	A	343	ARG	1	0.814	0.894	39.708	6.688	6.688	0.000	0.000	0.000	0.000
315	A	344	THR	0	0.067	0.031	42.954	0.084	0.084	0.000	0.000	0.000	0.000
316	A	345	VAL	0	-0.011	0.014	38.496	0.106	0.106	0.000	0.000	0.000	0.000
317	A	346	GLU	-1	-0.816	-0.900	41.040	-7.324	-7.324	0.000	0.000	0.000	0.000
318	A	347	GLU	-1	-0.869	-0.921	44.080	-6.326	-6.326	0.000	0.000	0.000	0.000
319	A	348	THR	0	-0.046	-0.032	44.749	0.169	0.169	0.000	0.000	0.000	0.000
320	A	349	LEU	0	-0.074	-0.026	41.148	0.080	0.080	0.000	0.000	0.000	0.000
321	A	350	PRO	0	-0.007	0.005	44.154	-0.152	-0.152	0.000	0.000	0.000	0.000

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