FMO DATABASE

FMODB ID: YY372

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4521108.595508
FMO2-HF: Nuclear repulsion	4399040.850233
FMO2-HF: Total energy	-122067.745275
FMO2-MP2: Total energy	-122426.376408

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.
-96.091	-94.702	-0.012	-0.496	-0.88	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 : 0.946 / q_NPA : 0.951

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	0.006	0.009	3.841	-4.129	-2.839	-0.011	-0.493	-0.785	0.002
4	A	21	PHE	0	-0.024	-0.008	6.119	2.546	2.546	0.000	0.000	0.000	0.000
5	A	22	PRO	0	0.034	0.014	9.743	-0.378	-0.378	0.000	0.000	0.000	0.000
6	A	23	PHE	0	0.045	0.017	11.925	0.966	0.966	0.000	0.000	0.000	0.000
7	A	24	SER	0	-0.058	-0.062	14.510	0.983	0.983	0.000	0.000	0.000	0.000
8	A	25	ALA	0	-0.006	0.014	15.174	0.868	0.868	0.000	0.000	0.000	0.000
9	A	26	ILE	0	-0.054	-0.004	14.096	0.300	0.300	0.000	0.000	0.000	0.000
10	A	27	VAL	0	-0.001	-0.006	17.449	0.561	0.561	0.000	0.000	0.000	0.000
11	A	28	GLY	0	0.012	0.020	21.060	-0.130	-0.130	0.000	0.000	0.000	0.000
12	A	29	GLN	0	-0.005	-0.021	18.171	-0.708	-0.708	0.000	0.000	0.000	0.000
13	A	30	GLU	-1	-0.830	-0.923	22.327	-11.806	-11.806	0.000	0.000	0.000	0.000
14	A	31	ASP	-1	-0.803	-0.881	24.373	-10.735	-10.735	0.000	0.000	0.000	0.000
15	A	32	MET	0	-0.011	0.010	18.559	-0.072	-0.072	0.000	0.000	0.000	0.000
16	A	33	LYS	1	0.876	0.936	18.341	13.812	13.812	0.000	0.000	0.000	0.000
17	A	34	LEU	0	0.031	0.020	20.932	-0.243	-0.243	0.000	0.000	0.000	0.000
18	A	35	ALA	0	0.051	0.021	22.945	0.005	0.005	0.000	0.000	0.000	0.000
19	A	36	LEU	0	-0.037	-0.015	16.538	-0.213	-0.213	0.000	0.000	0.000	0.000
20	A	37	LEU	0	0.007	-0.004	19.126	-0.320	-0.320	0.000	0.000	0.000	0.000
21	A	38	LEU	0	0.003	-0.003	21.233	0.129	0.129	0.000	0.000	0.000	0.000
22	A	39	THR	0	-0.035	-0.012	21.183	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	40	ALA	0	-0.020	0.009	18.616	-0.292	-0.292	0.000	0.000	0.000	0.000
24	A	41	VAL	0	-0.033	-0.010	20.142	-0.085	-0.085	0.000	0.000	0.000	0.000
25	A	42	ASP	-1	-0.846	-0.936	23.394	-10.704	-10.704	0.000	0.000	0.000	0.000
26	A	43	PRO	0	0.010	0.003	21.931	0.077	0.077	0.000	0.000	0.000	0.000
27	A	44	GLY	0	-0.024	-0.004	23.890	0.015	0.015	0.000	0.000	0.000	0.000
28	A	45	ILE	0	-0.074	-0.034	26.322	0.406	0.406	0.000	0.000	0.000	0.000
29	A	46	GLY	0	-0.024	-0.009	26.178	0.368	0.368	0.000	0.000	0.000	0.000
30	A	47	GLY	0	-0.011	-0.002	23.019	-0.394	-0.394	0.000	0.000	0.000	0.000
31	A	48	VAL	0	-0.007	-0.010	21.522	0.524	0.524	0.000	0.000	0.000	0.000
32	A	49	LEU	0	-0.025	-0.009	22.419	-0.528	-0.528	0.000	0.000	0.000	0.000
33	A	50	VAL	0	0.019	0.002	20.614	0.296	0.296	0.000	0.000	0.000	0.000
34	A	51	PHE	0	0.067	0.035	23.711	-0.227	-0.227	0.000	0.000	0.000	0.000
35	A	52	GLY	0	0.091	0.000	25.129	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	53	ASP	-1	-0.866	-0.920	25.509	-12.020	-12.020	0.000	0.000	0.000	0.000
37	A	54	ARG	1	1.022	0.975	22.862	10.788	10.788	0.000	0.000	0.000	0.000
38	A	55	GLY	0	-0.013	0.004	20.933	-0.624	-0.624	0.000	0.000	0.000	0.000
39	A	56	THR	0	-0.051	-0.011	20.769	-0.423	-0.423	0.000	0.000	0.000	0.000
40	A	57	GLY	0	-0.003	0.007	16.878	-0.253	-0.253	0.000	0.000	0.000	0.000
41	A	58	LYS	1	0.835	0.944	16.746	13.045	13.045	0.000	0.000	0.000	0.000
42	A	59	SER	0	0.043	0.036	12.932	-0.092	-0.092	0.000	0.000	0.000	0.000
43	A	60	THR	0	-0.019	-0.013	11.973	-1.948	-1.948	0.000	0.000	0.000	0.000
44	A	61	ALA	0	0.056	0.017	12.155	-0.992	-0.992	0.000	0.000	0.000	0.000
45	A	62	VAL	0	0.041	0.026	13.045	-0.132	-0.132	0.000	0.000	0.000	0.000
46	A	63	ARG	1	0.848	0.899	6.413	32.579	32.579	0.000	0.000	0.000	0.000
47	A	64	ALA	0	0.025	0.026	9.236	-1.490	-1.490	0.000	0.000	0.000	0.000
48	A	65	LEU	0	-0.017	-0.005	10.953	0.037	0.037	0.000	0.000	0.000	0.000
49	A	66	ALA	0	0.011	-0.007	9.707	0.221	0.221	0.000	0.000	0.000	0.000
50	A	67	ALA	0	-0.009	0.000	7.206	-0.666	-0.666	0.000	0.000	0.000	0.000
51	A	68	LEU	0	-0.051	-0.010	8.506	0.153	0.153	0.000	0.000	0.000	0.000
52	A	69	LEU	0	-0.011	0.012	11.361	1.743	1.743	0.000	0.000	0.000	0.000
53	A	70	PRO	0	-0.066	-0.032	10.883	-1.283	-1.283	0.000	0.000	0.000	0.000
54	A	71	GLU	-1	-0.894	-0.944	6.369	-30.017	-30.017	0.000	0.000	0.000	0.000
55	A	72	ILE	0	-0.023	-0.013	10.685	2.052	2.052	0.000	0.000	0.000	0.000
56	A	73	GLU	-1	-0.908	-0.960	12.813	-17.763	-17.763	0.000	0.000	0.000	0.000
57	A	74	ALA	0	0.008	-0.010	13.978	0.475	0.475	0.000	0.000	0.000	0.000
58	A	75	VAL	0	-0.025	0.018	15.596	-0.497	-0.497	0.000	0.000	0.000	0.000
59	A	76	GLU	-1	-0.927	-0.971	13.076	-22.930	-22.930	0.000	0.000	0.000	0.000
60	A	77	GLY	0	-0.017	-0.018	13.631	-1.405	-1.405	0.000	0.000	0.000	0.000
61	A	78	CYS	0	-0.108	0.035	15.614	0.695	0.695	0.000	0.000	0.000	0.000
62	A	79	PRO	0	0.037	0.013	14.324	-1.297	-1.297	0.000	0.000	0.000	0.000
63	A	80	VAL	0	0.069	0.016	14.728	-0.627	-0.627	0.000	0.000	0.000	0.000
64	A	81	SER	0	-0.036	-0.014	13.727	-0.394	-0.394	0.000	0.000	0.000	0.000
65	A	82	SER	0	0.073	-0.005	15.760	0.598	0.598	0.000	0.000	0.000	0.000
66	A	83	PRO	0	-0.020	-0.019	18.356	-0.622	-0.622	0.000	0.000	0.000	0.000
67	A	84	ASN	0	0.020	0.004	19.796	0.083	0.083	0.000	0.000	0.000	0.000
68	A	85	VAL	0	0.059	0.001	21.997	-0.234	-0.234	0.000	0.000	0.000	0.000
69	A	86	GLU	-1	-0.903	-0.945	23.756	-11.808	-11.808	0.000	0.000	0.000	0.000
70	A	87	MET	0	-0.073	-0.023	23.182	0.113	0.113	0.000	0.000	0.000	0.000
71	A	88	ILE	0	-0.068	-0.023	20.999	-0.573	-0.573	0.000	0.000	0.000	0.000
72	A	89	PRO	0	-0.007	-0.005	21.482	0.439	0.439	0.000	0.000	0.000	0.000
73	A	90	ASP	-1	-0.829	-0.903	24.387	-11.178	-11.178	0.000	0.000	0.000	0.000
74	A	91	TRP	0	-0.005	-0.026	19.290	-0.308	-0.308	0.000	0.000	0.000	0.000
75	A	92	ALA	0	-0.062	-0.021	20.528	-0.379	-0.379	0.000	0.000	0.000	0.000
76	A	93	THR	0	-0.007	-0.018	21.224	0.731	0.731	0.000	0.000	0.000	0.000
77	A	94	VAL	0	-0.022	0.001	18.317	-0.796	-0.796	0.000	0.000	0.000	0.000
78	A	95	LEU	0	-0.016	-0.003	19.129	0.649	0.649	0.000	0.000	0.000	0.000
79	A	96	SER	0	0.007	-0.005	15.882	0.826	0.826	0.000	0.000	0.000	0.000
80	A	97	THR	0	0.027	-0.003	18.311	-0.746	-0.746	0.000	0.000	0.000	0.000
81	A	98	ASN	0	0.037	0.026	17.979	0.958	0.958	0.000	0.000	0.000	0.000
82	A	99	VAL	0	-0.004	0.008	17.113	-0.942	-0.942	0.000	0.000	0.000	0.000
83	A	100	ILE	0	-0.005	0.001	11.237	0.141	0.141	0.000	0.000	0.000	0.000
84	A	101	ARG	1	0.880	0.934	10.830	18.784	18.784	0.000	0.000	0.000	0.000
85	A	102	LYS	1	0.952	0.984	8.229	24.846	24.846	0.000	0.000	0.000	0.000
86	A	103	PRO	0	0.014	0.011	4.705	2.200	2.299	-0.001	-0.003	-0.095	0.000
87	A	104	THR	0	0.033	0.025	7.727	0.888	0.888	0.000	0.000	0.000	0.000
88	A	105	PRO	0	-0.033	-0.007	8.606	-2.528	-2.528	0.000	0.000	0.000	0.000
89	A	106	VAL	0	0.031	0.013	8.322	2.569	2.569	0.000	0.000	0.000	0.000
90	A	107	VAL	0	-0.090	-0.034	8.467	-3.698	-3.698	0.000	0.000	0.000	0.000
91	A	108	ASP	-1	-0.823	-0.898	9.828	-26.098	-26.098	0.000	0.000	0.000	0.000
92	A	109	LEU	0	-0.023	-0.012	12.153	-0.201	-0.201	0.000	0.000	0.000	0.000
93	A	110	PRO	0	-0.042	-0.020	13.551	0.678	0.678	0.000	0.000	0.000	0.000
94	A	111	LEU	0	0.091	0.032	16.132	0.561	0.561	0.000	0.000	0.000	0.000
95	A	112	GLY	0	-0.001	-0.004	19.338	-0.304	-0.304	0.000	0.000	0.000	0.000
96	A	113	VAL	0	-0.089	-0.020	17.036	0.044	0.044	0.000	0.000	0.000	0.000
97	A	114	SER	0	0.042	0.015	19.338	0.347	0.347	0.000	0.000	0.000	0.000
98	A	115	GLU	-1	-0.759	-0.896	20.526	-12.014	-12.014	0.000	0.000	0.000	0.000
99	A	116	ASP	-1	-0.844	-0.916	21.854	-12.748	-12.748	0.000	0.000	0.000	0.000
100	A	117	ARG	1	0.904	0.958	15.223	16.944	16.944	0.000	0.000	0.000	0.000
101	A	118	VAL	0	-0.017	-0.001	16.869	-1.255	-1.255	0.000	0.000	0.000	0.000
102	A	119	VAL	0	-0.023	-0.022	18.431	-0.606	-0.606	0.000	0.000	0.000	0.000
103	A	120	GLY	0	0.009	0.012	19.794	-0.109	-0.109	0.000	0.000	0.000	0.000
104	A	121	ALA	0	0.015	-0.011	20.522	0.633	0.633	0.000	0.000	0.000	0.000
105	A	122	LEU	0	-0.002	0.013	23.145	-0.403	-0.403	0.000	0.000	0.000	0.000
106	A	123	ASP	-1	-0.800	-0.883	24.467	-11.573	-11.573	0.000	0.000	0.000	0.000
107	A	124	ILE	0	0.019	-0.003	26.272	0.314	0.314	0.000	0.000	0.000	0.000
108	A	125	GLU	-1	-0.874	-0.951	28.154	-10.157	-10.157	0.000	0.000	0.000	0.000
109	A	126	ARG	1	0.834	0.920	22.598	12.981	12.981	0.000	0.000	0.000	0.000
110	A	127	ALA	0	-0.022	-0.027	29.035	0.084	0.084	0.000	0.000	0.000	0.000
111	A	128	ILE	0	-0.005	0.001	30.342	0.265	0.265	0.000	0.000	0.000	0.000
112	A	129	SER	0	-0.113	-0.028	30.765	0.200	0.200	0.000	0.000	0.000	0.000
113	A	130	LYS	1	0.879	0.905	30.554	9.553	9.553	0.000	0.000	0.000	0.000
114	A	131	GLY	0	0.014	0.026	29.743	-0.327	-0.327	0.000	0.000	0.000	0.000
115	A	132	GLU	-1	-0.834	-0.925	27.615	-11.080	-11.080	0.000	0.000	0.000	0.000
116	A	133	LYS	1	0.877	0.960	25.506	11.461	11.461	0.000	0.000	0.000	0.000
117	A	134	ALA	0	-0.078	-0.030	24.489	-0.492	-0.492	0.000	0.000	0.000	0.000
118	A	135	PHE	0	-0.008	-0.006	20.905	-0.169	-0.169	0.000	0.000	0.000	0.000
119	A	136	GLU	-1	-0.928	-0.965	18.231	-16.771	-16.771	0.000	0.000	0.000	0.000
120	A	137	PRO	0	-0.035	-0.007	16.480	0.027	0.027	0.000	0.000	0.000	0.000
121	A	138	GLY	0	0.077	0.033	16.182	-0.547	-0.547	0.000	0.000	0.000	0.000
122	A	139	LEU	0	-0.099	-0.072	12.493	-1.202	-1.202	0.000	0.000	0.000	0.000
123	A	140	LEU	0	0.028	0.012	14.553	-0.973	-0.973	0.000	0.000	0.000	0.000
124	A	141	ALA	0	-0.021	0.006	15.679	0.020	0.020	0.000	0.000	0.000	0.000
125	A	142	ARG	1	0.917	0.951	7.583	29.096	29.096	0.000	0.000	0.000	0.000
126	A	143	ALA	0	-0.004	-0.008	12.263	-1.401	-1.401	0.000	0.000	0.000	0.000
127	A	144	ASN	0	0.002	0.010	14.177	1.057	1.057	0.000	0.000	0.000	0.000
128	A	145	ARG	1	0.780	0.876	14.961	16.699	16.699	0.000	0.000	0.000	0.000
129	A	146	GLY	0	0.036	0.010	13.261	-0.941	-0.941	0.000	0.000	0.000	0.000
130	A	147	TYR	0	-0.033	-0.012	12.904	1.304	1.304	0.000	0.000	0.000	0.000
131	A	148	LEU	0	0.017	0.017	13.144	-1.569	-1.569	0.000	0.000	0.000	0.000
132	A	149	TYR	0	-0.052	-0.039	13.465	1.130	1.130	0.000	0.000	0.000	0.000
133	A	150	ILE	0	0.023	0.016	15.249	-0.607	-0.607	0.000	0.000	0.000	0.000
134	A	151	ASP	-1	-0.851	-0.926	16.509	-16.283	-16.283	0.000	0.000	0.000	0.000
135	A	152	GLU	-1	-0.899	-0.953	18.335	-13.351	-13.351	0.000	0.000	0.000	0.000
136	A	153	CYS	0	0.030	0.006	21.648	0.263	0.263	0.000	0.000	0.000	0.000
137	A	154	ASN	0	-0.051	-0.053	23.062	-0.134	-0.134	0.000	0.000	0.000	0.000
138	A	155	LEU	0	0.063	0.012	23.963	0.454	0.454	0.000	0.000	0.000	0.000
139	A	156	LEU	0	-0.058	-0.005	21.587	0.076	0.076	0.000	0.000	0.000	0.000
140	A	157	GLU	-1	-0.824	-0.898	24.650	-10.792	-10.792	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.851	-0.933	26.891	-10.156	-10.156	0.000	0.000	0.000	0.000
142	A	159	HIS	1	0.852	0.893	27.602	10.844	10.844	0.000	0.000	0.000	0.000
143	A	160	ILE	0	0.020	0.022	22.181	-0.159	-0.159	0.000	0.000	0.000	0.000
144	A	161	VAL	0	0.003	-0.007	24.413	-0.335	-0.335	0.000	0.000	0.000	0.000
145	A	162	ASP	-1	-0.874	-0.922	25.437	-10.329	-10.329	0.000	0.000	0.000	0.000
146	A	163	LEU	0	0.038	0.031	23.437	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	164	LEU	0	-0.013	-0.019	20.180	-0.325	-0.325	0.000	0.000	0.000	0.000
148	A	165	LEU	0	-0.048	-0.028	23.354	-0.174	-0.174	0.000	0.000	0.000	0.000
149	A	166	ASP	-1	-0.946	-0.973	25.860	-10.699	-10.699	0.000	0.000	0.000	0.000
150	A	167	VAL	0	0.021	0.017	22.298	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	168	ALA	0	-0.036	-0.006	22.351	-0.140	-0.140	0.000	0.000	0.000	0.000
152	A	169	GLN	0	-0.091	-0.037	23.373	0.018	0.018	0.000	0.000	0.000	0.000
153	A	170	SER	0	0.038	0.002	26.916	-0.056	-0.056	0.000	0.000	0.000	0.000
154	A	171	GLY	0	-0.062	-0.044	23.614	0.125	0.125	0.000	0.000	0.000	0.000
155	A	172	GLU	-1	-0.921	-0.968	23.990	-11.550	-11.550	0.000	0.000	0.000	0.000
156	A	173	ASN	0	-0.031	-0.016	21.514	0.489	0.489	0.000	0.000	0.000	0.000
157	A	174	VAL	0	0.022	0.003	24.148	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	175	VAL	0	-0.033	-0.019	23.975	0.096	0.096	0.000	0.000	0.000	0.000
159	A	176	GLU	-1	-0.934	-0.977	27.279	-9.488	-9.488	0.000	0.000	0.000	0.000
160	A	177	ARG	1	0.870	0.917	26.268	11.608	11.608	0.000	0.000	0.000	0.000
161	A	178	ASP	-1	-0.895	-0.959	28.989	-10.581	-10.581	0.000	0.000	0.000	0.000
162	A	179	GLY	0	-0.051	-0.018	32.228	0.034	0.034	0.000	0.000	0.000	0.000
163	A	180	LEU	0	-0.029	-0.010	29.217	0.109	0.109	0.000	0.000	0.000	0.000
164	A	181	SER	0	-0.016	-0.003	31.093	-0.079	-0.079	0.000	0.000	0.000	0.000
165	A	182	ILE	0	0.020	0.021	24.511	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	183	ARG	1	0.920	0.971	25.613	10.428	10.428	0.000	0.000	0.000	0.000
167	A	184	HIS	0	-0.030	-0.009	19.420	-0.270	-0.270	0.000	0.000	0.000	0.000
168	A	185	PRO	0	0.027	0.015	21.225	0.050	0.050	0.000	0.000	0.000	0.000
169	A	186	ALA	0	0.018	0.001	19.512	-0.862	-0.862	0.000	0.000	0.000	0.000
170	A	187	ARG	1	0.930	0.984	20.010	13.029	13.029	0.000	0.000	0.000	0.000
171	A	188	PHE	0	-0.015	-0.012	16.795	-0.896	-0.896	0.000	0.000	0.000	0.000
172	A	189	VAL	0	0.032	0.023	17.593	0.870	0.870	0.000	0.000	0.000	0.000
173	A	190	LEU	0	-0.009	-0.004	17.635	-0.951	-0.951	0.000	0.000	0.000	0.000
174	A	191	VAL	0	-0.014	-0.006	17.298	0.555	0.555	0.000	0.000	0.000	0.000
175	A	192	GLY	0	0.017	0.008	18.534	-0.683	-0.683	0.000	0.000	0.000	0.000
176	A	193	SER	0	-0.039	-0.016	19.531	0.731	0.731	0.000	0.000	0.000	0.000
177	A	194	GLY	0	0.017	-0.004	21.455	0.228	0.228	0.000	0.000	0.000	0.000
178	A	195	ASN	0	-0.042	-0.012	23.932	0.455	0.455	0.000	0.000	0.000	0.000
179	A	196	PRO	0	-0.040	-0.029	24.936	0.292	0.292	0.000	0.000	0.000	0.000
180	A	197	GLH	0	-0.033	-0.042	28.097	0.042	0.042	0.000	0.000	0.000	0.000
181	A	198	GLU	-1	-0.902	-0.927	28.723	-10.255	-10.255	0.000	0.000	0.000	0.000
182	A	199	GLY	0	-0.031	-0.026	30.769	0.251	0.251	0.000	0.000	0.000	0.000
183	A	200	ASP	-1	-0.937	-0.943	32.101	-9.232	-9.232	0.000	0.000	0.000	0.000
184	A	201	LEU	0	-0.051	-0.006	29.077	0.158	0.158	0.000	0.000	0.000	0.000
185	A	202	ARG	1	0.913	0.957	27.695	10.671	10.671	0.000	0.000	0.000	0.000
186	A	203	PRO	0	0.088	0.033	32.929	-0.249	-0.249	0.000	0.000	0.000	0.000
187	A	204	GLN	0	-0.005	-0.004	34.770	-0.172	-0.172	0.000	0.000	0.000	0.000
188	A	205	LEU	0	0.011	0.004	28.694	-0.094	-0.094	0.000	0.000	0.000	0.000
189	A	206	LEU	0	0.027	0.025	29.497	-0.273	-0.273	0.000	0.000	0.000	0.000
190	A	207	ASP	-1	-0.849	-0.927	30.838	-9.108	-9.108	0.000	0.000	0.000	0.000
191	A	208	ARG	1	0.830	0.896	29.818	10.337	10.337	0.000	0.000	0.000	0.000
192	A	209	PHE	0	-0.018	0.000	23.298	-0.389	-0.389	0.000	0.000	0.000	0.000
193	A	210	GLY	0	-0.021	0.005	27.074	0.433	0.433	0.000	0.000	0.000	0.000
194	A	211	LEU	0	-0.002	-0.017	25.483	0.348	0.348	0.000	0.000	0.000	0.000
195	A	212	SER	0	-0.042	0.002	26.665	-0.369	-0.369	0.000	0.000	0.000	0.000
196	A	213	VAL	0	0.005	-0.015	23.492	0.214	0.214	0.000	0.000	0.000	0.000
197	A	214	GLU	-1	-0.892	-0.943	26.202	-10.323	-10.323	0.000	0.000	0.000	0.000
198	A	215	VAL	0	-0.041	-0.022	21.310	-0.091	-0.091	0.000	0.000	0.000	0.000
199	A	216	LEU	0	-0.006	-0.004	24.536	-0.214	-0.214	0.000	0.000	0.000	0.000
200	A	217	SER	0	-0.077	-0.048	24.202	-0.442	-0.442	0.000	0.000	0.000	0.000
201	A	218	PRO	0	-0.011	0.010	24.056	0.445	0.445	0.000	0.000	0.000	0.000
202	A	219	ARG	1	0.987	0.956	27.121	9.371	9.371	0.000	0.000	0.000	0.000
203	A	220	ASP	-1	-0.812	-0.841	30.042	-9.931	-9.931	0.000	0.000	0.000	0.000
204	A	221	VAL	0	0.034	-0.012	28.917	-0.369	-0.369	0.000	0.000	0.000	0.000
205	A	222	GLU	-1	-0.875	-0.935	28.097	-9.547	-9.547	0.000	0.000	0.000	0.000
206	A	223	THR	0	-0.005	-0.039	24.913	-0.403	-0.403	0.000	0.000	0.000	0.000
207	A	224	ARG	1	0.860	0.928	23.154	11.545	11.545	0.000	0.000	0.000	0.000
208	A	225	VAL	0	-0.005	-0.002	23.182	-0.585	-0.585	0.000	0.000	0.000	0.000
209	A	226	GLU	-1	-0.837	-0.890	22.533	-12.587	-12.587	0.000	0.000	0.000	0.000
210	A	227	VAL	0	-0.037	-0.027	18.779	-0.619	-0.619	0.000	0.000	0.000	0.000
211	A	228	ILE	0	-0.032	-0.021	18.707	-0.797	-0.797	0.000	0.000	0.000	0.000
212	A	229	ARG	1	0.971	0.988	18.845	11.617	11.617	0.000	0.000	0.000	0.000
213	A	230	ARG	1	0.842	0.913	17.177	12.947	12.947	0.000	0.000	0.000	0.000
214	A	231	ARG	1	0.862	0.940	8.939	22.940	22.940	0.000	0.000	0.000	0.000
215	A	232	ASP	-1	-0.904	-0.953	14.100	-16.031	-16.031	0.000	0.000	0.000	0.000
216	A	233	THR	0	-0.036	-0.040	15.461	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	234	TYR	0	-0.060	-0.039	6.544	-0.601	-0.601	0.000	0.000	0.000	0.000
218	A	235	ASP	-1	-0.819	-0.936	10.720	-23.452	-23.452	0.000	0.000	0.000	0.000
219	A	236	ALA	0	-0.057	-0.009	11.695	-0.446	-0.446	0.000	0.000	0.000	0.000
220	A	237	ASP	-1	-0.858	-0.937	11.413	-17.960	-17.960	0.000	0.000	0.000	0.000
221	A	238	PRO	0	0.012	0.013	7.018	0.193	0.193	0.000	0.000	0.000	0.000
222	A	239	LYS	1	0.884	0.943	8.765	17.940	17.940	0.000	0.000	0.000	0.000
223	A	240	ALA	0	0.013	0.006	9.460	0.516	0.516	0.000	0.000	0.000	0.000
224	A	241	PHE	0	0.014	0.018	11.471	0.534	0.534	0.000	0.000	0.000	0.000
225	A	242	LEU	0	-0.040	-0.037	6.779	0.478	0.478	0.000	0.000	0.000	0.000
226	A	243	GLU	-1	-0.969	-0.984	11.353	-15.388	-15.388	0.000	0.000	0.000	0.000
227	A	244	GLU	-1	-0.930	-0.953	13.709	-12.495	-12.495	0.000	0.000	0.000	0.000
228	A	245	TRP	0	-0.011	-0.015	14.093	0.777	0.777	0.000	0.000	0.000	0.000
229	A	246	ARG	1	0.875	0.924	8.454	22.328	22.328	0.000	0.000	0.000	0.000
230	A	247	PRO	0	0.020	0.020	13.760	0.072	0.072	0.000	0.000	0.000	0.000
231	A	248	LYS	1	1.023	1.018	17.165	12.866	12.866	0.000	0.000	0.000	0.000
232	A	249	ASP	-1	-0.789	-0.889	12.683	-18.497	-18.497	0.000	0.000	0.000	0.000
233	A	250	MET	0	-0.070	-0.040	12.096	-0.239	-0.239	0.000	0.000	0.000	0.000
234	A	251	ASP	-1	-0.864	-0.913	16.208	-12.053	-12.053	0.000	0.000	0.000	0.000
235	A	252	ILE	0	-0.061	-0.031	17.258	0.364	0.364	0.000	0.000	0.000	0.000
236	A	253	ARG	1	0.876	0.921	11.241	18.378	18.378	0.000	0.000	0.000	0.000
237	A	254	ASN	0	-0.047	-0.033	17.337	0.011	0.011	0.000	0.000	0.000	0.000
238	A	255	GLN	0	0.027	0.012	20.397	0.667	0.667	0.000	0.000	0.000	0.000
239	A	256	ILE	0	0.004	0.004	17.753	0.310	0.310	0.000	0.000	0.000	0.000
240	A	257	LEU	0	-0.038	-0.027	17.487	0.170	0.170	0.000	0.000	0.000	0.000
241	A	258	GLU	-1	-0.837	-0.917	21.496	-10.345	-10.345	0.000	0.000	0.000	0.000
242	A	259	ALA	0	0.000	0.011	24.481	0.442	0.442	0.000	0.000	0.000	0.000
243	A	260	ARG	1	0.823	0.891	17.973	14.827	14.827	0.000	0.000	0.000	0.000
244	A	261	GLU	-1	-0.923	-0.955	25.134	-10.792	-10.792	0.000	0.000	0.000	0.000
245	A	262	ARG	1	0.786	0.894	27.040	10.574	10.574	0.000	0.000	0.000	0.000
246	A	263	LEU	0	0.027	0.012	27.672	0.391	0.391	0.000	0.000	0.000	0.000
247	A	264	PRO	0	-0.045	-0.020	30.072	0.295	0.295	0.000	0.000	0.000	0.000
248	A	265	LYS	1	0.892	0.943	32.027	9.255	9.255	0.000	0.000	0.000	0.000
249	A	266	VAL	0	-0.030	0.015	32.385	0.211	0.211	0.000	0.000	0.000	0.000
250	A	267	GLU	-1	-0.909	-0.971	35.311	-7.352	-7.352	0.000	0.000	0.000	0.000
251	A	268	ALA	0	-0.015	-0.020	38.089	-0.125	-0.125	0.000	0.000	0.000	0.000
252	A	269	PRO	0	0.017	0.018	39.825	0.155	0.155	0.000	0.000	0.000	0.000
253	A	270	ASN	0	0.070	0.012	43.266	-0.144	-0.144	0.000	0.000	0.000	0.000
254	A	271	THR	0	0.006	0.013	44.122	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	272	ALA	0	0.060	0.038	40.136	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	273	LEU	0	0.002	-0.008	40.711	-0.107	-0.107	0.000	0.000	0.000	0.000
257	A	274	TYR	0	-0.024	-0.016	42.978	0.035	0.035	0.000	0.000	0.000	0.000
258	A	275	ASP	-1	-0.775	-0.880	42.658	-6.966	-6.966	0.000	0.000	0.000	0.000
259	A	276	CYS	0	-0.097	-0.032	39.412	-0.099	-0.099	0.000	0.000	0.000	0.000
260	A	277	ALA	0	0.067	0.029	41.442	-0.048	-0.048	0.000	0.000	0.000	0.000
261	A	278	ALA	0	-0.032	-0.017	44.342	0.055	0.055	0.000	0.000	0.000	0.000
262	A	279	LEU	0	-0.031	-0.028	39.368	0.033	0.033	0.000	0.000	0.000	0.000
263	A	280	CYS	0	-0.041	-0.011	40.340	-0.126	-0.126	0.000	0.000	0.000	0.000
264	A	281	ILE	0	-0.018	0.009	42.629	0.061	0.061	0.000	0.000	0.000	0.000
265	A	282	ALA	0	-0.046	-0.017	45.605	0.076	0.076	0.000	0.000	0.000	0.000
266	A	283	LEU	0	-0.089	-0.035	39.957	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	284	GLY	0	-0.001	0.000	42.884	0.102	0.102	0.000	0.000	0.000	0.000
268	A	285	SER	0	-0.017	0.002	38.275	-0.071	-0.071	0.000	0.000	0.000	0.000
269	A	286	ASP	-1	-0.849	-0.963	40.597	-7.574	-7.574	0.000	0.000	0.000	0.000
270	A	287	GLY	0	0.063	0.032	41.991	0.045	0.045	0.000	0.000	0.000	0.000
271	A	288	LEU	0	0.007	0.000	39.626	-0.265	-0.265	0.000	0.000	0.000	0.000
272	A	289	ARG	1	0.948	1.000	29.689	9.799	9.799	0.000	0.000	0.000	0.000
273	A	290	GLY	0	0.075	0.041	35.446	-0.286	-0.286	0.000	0.000	0.000	0.000
274	A	291	GLU	-1	-0.795	-0.934	36.547	-7.572	-7.572	0.000	0.000	0.000	0.000
275	A	292	LEU	0	-0.075	-0.051	35.523	-0.106	-0.106	0.000	0.000	0.000	0.000
276	A	293	THR	0	-0.049	-0.010	30.815	-0.288	-0.288	0.000	0.000	0.000	0.000
277	A	294	LEU	0	0.003	0.010	32.568	-0.252	-0.252	0.000	0.000	0.000	0.000
278	A	295	LEU	0	0.005	-0.003	34.288	-0.083	-0.083	0.000	0.000	0.000	0.000
279	A	296	ARG	1	0.897	0.938	30.856	9.641	9.641	0.000	0.000	0.000	0.000
280	A	297	SER	0	0.034	0.006	29.539	-0.363	-0.363	0.000	0.000	0.000	0.000
281	A	298	ALA	0	-0.001	0.008	30.388	-0.132	-0.132	0.000	0.000	0.000	0.000
282	A	299	ARG	1	0.992	0.980	32.245	8.993	8.993	0.000	0.000	0.000	0.000
283	A	300	ALA	0	0.004	0.017	26.985	-0.047	-0.047	0.000	0.000	0.000	0.000
284	A	301	LEU	0	0.002	0.001	28.275	-0.199	-0.199	0.000	0.000	0.000	0.000
285	A	302	ALA	0	0.021	0.012	29.556	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	303	ALA	0	-0.010	-0.001	28.516	0.059	0.059	0.000	0.000	0.000	0.000
287	A	304	LEU	0	-0.065	-0.041	23.565	-0.137	-0.137	0.000	0.000	0.000	0.000
288	A	305	GLU	-1	-0.957	-0.980	27.359	-9.525	-9.525	0.000	0.000	0.000	0.000
289	A	306	GLY	0	-0.055	-0.017	29.946	0.251	0.251	0.000	0.000	0.000	0.000
290	A	307	ALA	0	-0.049	-0.018	31.421	0.298	0.298	0.000	0.000	0.000	0.000
291	A	308	THR	0	-0.006	-0.006	34.466	-0.123	-0.123	0.000	0.000	0.000	0.000
292	A	309	ALA	0	-0.009	0.001	37.069	0.006	0.006	0.000	0.000	0.000	0.000
293	A	310	VAL	0	-0.024	0.005	35.224	-0.073	-0.073	0.000	0.000	0.000	0.000
294	A	311	GLY	0	-0.003	-0.016	37.560	0.259	0.259	0.000	0.000	0.000	0.000
295	A	312	ARG	1	0.853	0.893	38.607	6.716	6.716	0.000	0.000	0.000	0.000
296	A	313	ASP	-1	-0.874	-0.939	37.398	-7.761	-7.761	0.000	0.000	0.000	0.000
297	A	314	HIS	0	0.027	0.035	33.642	-0.080	-0.080	0.000	0.000	0.000	0.000
298	A	315	LEU	0	0.002	-0.011	34.367	-0.248	-0.248	0.000	0.000	0.000	0.000
299	A	316	LYS	1	0.820	0.905	36.180	7.277	7.277	0.000	0.000	0.000	0.000
300	A	317	ARG	1	0.811	0.894	28.456	9.915	9.915	0.000	0.000	0.000	0.000
301	A	318	VAL	0	-0.003	-0.007	30.221	-0.263	-0.263	0.000	0.000	0.000	0.000
302	A	319	ALA	0	0.030	0.029	32.338	-0.141	-0.141	0.000	0.000	0.000	0.000
303	A	320	THR	0	0.021	0.001	32.713	0.046	0.046	0.000	0.000	0.000	0.000
304	A	321	MET	0	0.024	0.032	27.436	-0.154	-0.154	0.000	0.000	0.000	0.000
305	A	322	ALA	0	0.015	0.007	30.520	-0.225	-0.225	0.000	0.000	0.000	0.000
306	A	323	LEU	0	-0.009	-0.008	32.314	0.066	0.066	0.000	0.000	0.000	0.000
307	A	324	SER	0	-0.011	-0.017	33.205	0.224	0.224	0.000	0.000	0.000	0.000
308	A	325	HIS	0	-0.066	-0.035	30.707	0.252	0.252	0.000	0.000	0.000	0.000
309	A	326	ARG	1	0.780	0.909	31.933	9.457	9.457	0.000	0.000	0.000	0.000
310	A	327	LEU	0	-0.067	-0.008	35.826	0.297	0.297	0.000	0.000	0.000	0.000
311	A	328	ARG	1	0.974	0.988	38.429	6.901	6.901	0.000	0.000	0.000	0.000
312	A	341	VAL	0	0.054	0.019	37.086	0.032	0.032	0.000	0.000	0.000	0.000
313	A	342	ALA	0	0.061	0.022	37.898	0.072	0.072	0.000	0.000	0.000	0.000
314	A	343	ARG	1	0.931	0.971	39.607	6.757	6.757	0.000	0.000	0.000	0.000
315	A	344	THR	0	0.063	0.022	42.618	0.089	0.089	0.000	0.000	0.000	0.000
316	A	345	VAL	0	0.017	0.017	38.883	0.118	0.118	0.000	0.000	0.000	0.000
317	A	346	GLU	-1	-0.856	-0.917	40.998	-7.316	-7.316	0.000	0.000	0.000	0.000
318	A	347	GLU	-1	-0.970	-0.990	43.949	-6.395	-6.395	0.000	0.000	0.000	0.000
319	A	348	THR	0	-0.039	-0.019	44.819	0.167	0.167	0.000	0.000	0.000	0.000
320	A	349	LEU	0	-0.100	-0.046	41.131	0.083	0.083	0.000	0.000	0.000	0.000
321	A	350	PRO	0	-0.014	0.005	44.026	-0.175	-0.175	0.000	0.000	0.000	0.000

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