FMO DATABASE

FMODB ID: 89Y6Y

Calculation Name: 1G4R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G4R

Chain ID: A

ChEMBL ID:

UniProt ID: P17870

Base Structure: X-ray

Registration Date: 2023-09-24

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	359
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5480968.824969
FMO2-HF: Nuclear repulsion	5340100.054699
FMO2-HF: Total energy	-140868.77027
FMO2-MP2: Total energy	-141282.979444

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:7:ARG)

Summations of interaction energy for fragment #1(A:7: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.
-20.119	-25.166	34.252	-11.506	-17.698	-0.07

Interaction energy analysis for fragmet #1(A:7:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.924 / q_NPA : 0.947

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	9	PHE	0	-0.031	-0.004	1.759	-15.347	-18.795	17.113	-5.411	-8.254	-0.026
4	A	10	LYS	1	0.999	1.001	4.742	35.077	35.144	-0.001	-0.006	-0.059	0.000
5	A	11	LYS	1	0.864	0.932	8.154	20.775	20.775	0.000	0.000	0.000	0.000
6	A	12	ALA	0	0.031	0.020	11.246	0.994	0.994	0.000	0.000	0.000	0.000
7	A	13	SER	0	-0.058	-0.002	14.697	-0.197	-0.197	0.000	0.000	0.000	0.000
8	A	14	PRO	0	-0.067	-0.036	18.123	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	15	ASN	0	0.026	0.005	19.964	-0.176	-0.176	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.047	0.016	17.595	-0.141	-0.141	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.847	0.940	18.197	12.082	12.082	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.032	0.045	17.662	0.067	0.067	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.013	-0.020	12.723	-1.141	-1.141	0.000	0.000	0.000	0.000
14	A	20	VAL	0	0.013	-0.001	12.198	0.542	0.542	0.000	0.000	0.000	0.000
15	A	21	TYR	0	-0.005	0.008	8.315	-2.942	-2.942	0.000	0.000	0.000	0.000
16	A	22	LEU	0	0.009	-0.009	7.604	2.204	2.204	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.066	0.024	5.462	-5.488	-5.488	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.899	0.945	5.017	20.726	20.752	-0.001	-0.010	-0.015	0.000
19	A	25	ARG	1	0.854	0.919	2.774	56.479	57.590	0.070	-0.461	-0.720	0.000
20	A	26	ASP	-1	-0.780	-0.874	8.016	-26.801	-26.801	0.000	0.000	0.000	0.000
21	A	27	PHE	0	-0.027	-0.007	10.528	-1.014	-1.014	0.000	0.000	0.000	0.000
22	A	28	VAL	0	0.010	-0.013	13.463	0.939	0.939	0.000	0.000	0.000	0.000
23	A	29	ASP	-1	-0.811	-0.896	15.928	-13.378	-13.378	0.000	0.000	0.000	0.000
24	A	30	HIS	0	-0.026	-0.036	16.445	0.355	0.355	0.000	0.000	0.000	0.000
25	A	31	ILE	0	-0.024	-0.004	21.547	0.634	0.634	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.920	-0.972	24.046	-12.067	-12.067	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.018	-0.004	19.715	0.097	0.097	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.019	-0.010	17.885	-0.386	-0.386	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.888	-0.944	13.056	-22.058	-22.058	0.000	0.000	0.000	0.000
30	A	36	PRO	0	0.004	-0.008	15.216	-0.249	-0.249	0.000	0.000	0.000	0.000
31	A	37	VAL	0	0.005	0.006	13.677	-1.365	-1.365	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.890	-0.941	11.031	-21.026	-21.026	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.026	0.004	11.321	-2.120	-2.120	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.023	-0.004	12.227	1.565	1.565	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.041	-0.023	13.068	-1.594	-1.594	0.000	0.000	0.000	0.000
36	A	42	LEU	0	-0.026	-0.005	14.647	0.568	0.568	0.000	0.000	0.000	0.000
37	A	43	VAL	0	0.008	-0.005	16.510	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.762	-0.919	20.157	-13.060	-13.060	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.002	-0.018	22.616	0.409	0.409	0.000	0.000	0.000	0.000
40	A	46	GLU	-1	-0.914	-0.926	25.874	-9.808	-9.808	0.000	0.000	0.000	0.000
41	A	47	TYR	0	-0.066	-0.063	24.441	0.506	0.506	0.000	0.000	0.000	0.000
42	A	48	LEU	0	-0.078	-0.040	23.405	0.230	0.230	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.891	0.958	27.219	9.846	9.846	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.830	-0.915	30.478	-9.623	-9.623	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.783	0.891	26.489	10.804	10.804	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.951	0.990	27.151	9.758	9.758	0.000	0.000	0.000	0.000
47	A	53	VAL	0	-0.012	-0.012	20.397	-0.217	-0.217	0.000	0.000	0.000	0.000
48	A	54	TYR	0	0.041	0.033	23.406	0.043	0.043	0.000	0.000	0.000	0.000
49	A	55	VAL	0	-0.001	-0.011	17.729	-0.713	-0.713	0.000	0.000	0.000	0.000
50	A	56	THR	0	-0.032	-0.027	20.727	0.603	0.603	0.000	0.000	0.000	0.000
51	A	57	LEU	0	-0.025	0.006	17.444	-0.825	-0.825	0.000	0.000	0.000	0.000
52	A	58	THR	0	-0.028	-0.030	20.158	1.011	1.011	0.000	0.000	0.000	0.000
53	A	59	CYS	0	-0.008	0.026	20.719	-0.770	-0.770	0.000	0.000	0.000	0.000
54	A	60	ALA	0	0.000	-0.002	22.592	0.698	0.698	0.000	0.000	0.000	0.000
55	A	61	PHE	0	0.042	0.027	23.557	-0.471	-0.471	0.000	0.000	0.000	0.000
56	A	62	ARG	1	0.831	0.915	20.048	14.512	14.512	0.000	0.000	0.000	0.000
57	A	63	TYR	0	0.058	0.014	26.166	-0.079	-0.079	0.000	0.000	0.000	0.000
58	A	64	GLY	0	-0.021	-0.018	28.205	0.232	0.232	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.865	0.927	23.112	12.658	12.658	0.000	0.000	0.000	0.000
60	A	66	GLU	-1	-0.945	-0.977	19.859	-15.109	-15.109	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.813	-0.903	18.920	-16.487	-16.487	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.024	0.002	21.200	0.734	0.734	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.904	-0.935	23.102	-12.856	-12.856	0.000	0.000	0.000	0.000
64	A	70	VAL	0	0.049	0.007	24.556	0.268	0.268	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.018	-0.004	28.147	0.237	0.237	0.000	0.000	0.000	0.000
66	A	72	GLY	0	0.035	0.006	28.533	-0.252	-0.252	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.025	0.016	26.078	0.015	0.015	0.000	0.000	0.000	0.000
68	A	74	THR	0	-0.042	-0.044	29.386	0.234	0.234	0.000	0.000	0.000	0.000
69	A	75	PHE	0	-0.004	0.004	30.582	0.278	0.278	0.000	0.000	0.000	0.000
70	A	76	ARG	1	0.903	0.944	25.677	11.345	11.345	0.000	0.000	0.000	0.000
71	A	77	LYS	1	0.930	0.985	28.599	9.914	9.914	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.822	-0.911	27.508	-11.552	-11.552	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.078	-0.050	25.360	0.405	0.405	0.000	0.000	0.000	0.000
74	A	80	PHE	0	0.056	0.015	22.237	0.171	0.171	0.000	0.000	0.000	0.000
75	A	81	VAL	0	0.005	0.007	24.676	-0.425	-0.425	0.000	0.000	0.000	0.000
76	A	82	ALA	0	0.020	0.031	22.650	0.344	0.344	0.000	0.000	0.000	0.000
77	A	83	ASN	0	-0.042	-0.033	23.329	-0.588	-0.588	0.000	0.000	0.000	0.000
78	A	84	VAL	0	0.064	0.047	20.880	0.190	0.190	0.000	0.000	0.000	0.000
79	A	85	GLN	0	0.039	0.007	23.558	-0.172	-0.172	0.000	0.000	0.000	0.000
80	A	86	SER	0	-0.118	-0.072	20.385	-0.185	-0.185	0.000	0.000	0.000	0.000
81	A	87	PHE	0	0.021	0.030	22.405	0.011	0.011	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.076	0.006	24.399	0.060	0.060	0.000	0.000	0.000	0.000
83	A	89	PRO	0	0.006	-0.002	23.322	0.016	0.016	0.000	0.000	0.000	0.000
84	A	90	ALA	0	-0.009	0.021	25.430	0.392	0.392	0.000	0.000	0.000	0.000
85	A	91	PRO	0	-0.030	-0.015	26.909	-0.227	-0.227	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.845	-0.939	28.262	-10.065	-10.065	0.000	0.000	0.000	0.000
87	A	93	ASP	-1	-0.916	-0.925	24.722	-11.435	-11.435	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.945	0.960	24.265	10.303	10.303	0.000	0.000	0.000	0.000
89	A	95	LYS	1	0.893	0.921	19.561	13.269	13.269	0.000	0.000	0.000	0.000
90	A	96	PRO	0	-0.053	-0.017	20.503	-0.204	-0.204	0.000	0.000	0.000	0.000
91	A	97	LEU	0	0.004	0.009	16.108	-0.395	-0.395	0.000	0.000	0.000	0.000
92	A	98	THR	0	0.035	0.031	11.926	0.299	0.299	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.995	0.993	11.258	15.264	15.264	0.000	0.000	0.000	0.000
94	A	100	LEU	0	-0.033	-0.007	5.841	-0.526	-0.526	0.000	0.000	0.000	0.000
95	A	101	GLN	0	0.011	-0.020	9.239	-0.213	-0.213	0.000	0.000	0.000	0.000
96	A	102	GLU	-1	-0.878	-0.939	12.074	-14.931	-14.931	0.000	0.000	0.000	0.000
97	A	103	ARG	1	0.778	0.847	6.189	22.126	22.126	0.000	0.000	0.000	0.000
98	A	104	LEU	0	-0.013	-0.008	7.856	-0.542	-0.542	0.000	0.000	0.000	0.000
99	A	105	ILE	0	0.013	0.009	10.859	0.042	0.042	0.000	0.000	0.000	0.000
100	A	106	LYS	1	0.965	0.991	13.958	15.136	15.136	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.903	0.954	8.542	23.202	23.202	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.062	-0.028	11.041	-0.306	-0.306	0.000	0.000	0.000	0.000
103	A	109	GLY	0	-0.001	0.012	13.892	0.457	0.457	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.908	-0.959	17.587	-12.311	-12.311	0.000	0.000	0.000	0.000
105	A	111	HIS	0	-0.029	-0.001	19.531	0.324	0.324	0.000	0.000	0.000	0.000
106	A	112	ALA	0	0.003	-0.012	15.228	-0.410	-0.410	0.000	0.000	0.000	0.000
107	A	113	TYR	0	0.040	0.026	17.360	0.610	0.610	0.000	0.000	0.000	0.000
108	A	114	PRO	0	0.034	0.013	15.900	-1.041	-1.041	0.000	0.000	0.000	0.000
109	A	115	PHE	0	-0.048	-0.027	13.371	0.797	0.797	0.000	0.000	0.000	0.000
110	A	116	THR	0	0.013	-0.004	16.039	-1.098	-1.098	0.000	0.000	0.000	0.000
111	A	117	PHE	0	-0.022	-0.010	17.482	0.772	0.772	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.932	-0.959	18.478	-12.841	-12.841	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.013	-0.007	17.811	0.369	0.369	0.000	0.000	0.000	0.000
114	A	120	PRO	0	0.027	0.011	21.668	0.066	0.066	0.000	0.000	0.000	0.000
115	A	121	PRO	0	0.076	0.022	24.115	-0.332	-0.332	0.000	0.000	0.000	0.000
116	A	122	ASN	0	-0.055	-0.031	25.222	-0.148	-0.148	0.000	0.000	0.000	0.000
117	A	123	LEU	0	0.007	0.028	23.617	0.289	0.289	0.000	0.000	0.000	0.000
118	A	124	PRO	0	0.032	0.030	23.981	-0.267	-0.267	0.000	0.000	0.000	0.000
119	A	125	CYS	0	-0.008	0.032	19.116	-0.536	-0.536	0.000	0.000	0.000	0.000
120	A	126	SER	0	0.001	-0.002	16.419	0.269	0.269	0.000	0.000	0.000	0.000
121	A	127	VAL	0	0.019	0.019	18.448	-0.228	-0.228	0.000	0.000	0.000	0.000
122	A	128	THR	0	-0.069	-0.021	18.471	0.289	0.289	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.048	0.028	21.273	0.015	0.015	0.000	0.000	0.000	0.000
124	A	130	GLN	0	-0.023	-0.024	22.414	0.616	0.616	0.000	0.000	0.000	0.000
125	A	131	PRO	0	-0.008	0.007	25.017	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.024	0.001	28.494	-0.250	-0.250	0.000	0.000	0.000	0.000
127	A	133	PRO	0	-0.088	-0.045	30.110	0.113	0.113	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.904	-0.953	32.672	-8.519	-8.519	0.000	0.000	0.000	0.000
129	A	135	ASP	-1	-0.879	-0.913	31.875	-9.381	-9.381	0.000	0.000	0.000	0.000
130	A	136	THR	0	-0.015	-0.023	34.043	-0.130	-0.130	0.000	0.000	0.000	0.000
131	A	137	GLY	0	-0.034	0.002	32.812	0.045	0.045	0.000	0.000	0.000	0.000
132	A	138	LYS	1	0.944	0.957	29.777	9.296	9.296	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.010	0.004	24.517	-0.083	-0.083	0.000	0.000	0.000	0.000
134	A	140	CYS	0	-0.071	-0.020	25.270	0.303	0.303	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.048	0.013	22.358	-0.398	-0.398	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.051	-0.005	21.432	0.485	0.485	0.000	0.000	0.000	0.000
137	A	143	ASP	-1	-0.845	-0.917	18.488	-16.164	-16.164	0.000	0.000	0.000	0.000
138	A	144	TYR	0	0.025	-0.027	16.649	0.706	0.706	0.000	0.000	0.000	0.000
139	A	145	GLU	-1	-0.951	-0.998	16.389	-16.240	-16.240	0.000	0.000	0.000	0.000
140	A	146	VAL	0	0.041	0.035	14.427	0.753	0.753	0.000	0.000	0.000	0.000
141	A	147	LYS	1	0.902	0.933	16.423	12.817	12.817	0.000	0.000	0.000	0.000
142	A	148	ALA	0	0.039	0.037	17.097	0.577	0.577	0.000	0.000	0.000	0.000
143	A	149	PHE	0	-0.030	-0.043	19.015	-0.264	-0.264	0.000	0.000	0.000	0.000
144	A	150	CYS	0	-0.007	0.003	22.241	0.034	0.034	0.000	0.000	0.000	0.000
145	A	151	ALA	0	-0.008	-0.012	24.977	0.042	0.042	0.000	0.000	0.000	0.000
146	A	152	GLU	-1	-0.964	-0.954	28.727	-9.092	-9.092	0.000	0.000	0.000	0.000
147	A	153	ASN	0	0.001	-0.012	31.311	0.035	0.035	0.000	0.000	0.000	0.000
148	A	154	LEU	0	0.006	-0.024	27.683	-0.145	-0.145	0.000	0.000	0.000	0.000
149	A	155	GLU	-1	-0.958	-0.952	31.098	-8.541	-8.541	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.875	-0.906	31.513	-9.529	-9.529	0.000	0.000	0.000	0.000
151	A	157	LYS	1	0.935	0.949	31.260	8.357	8.357	0.000	0.000	0.000	0.000
152	A	158	ILE	0	0.070	0.053	24.471	-0.153	-0.153	0.000	0.000	0.000	0.000
153	A	159	HIS	0	-0.025	-0.024	27.435	-0.089	-0.089	0.000	0.000	0.000	0.000
154	A	160	LYS	1	0.990	0.977	21.857	13.357	13.357	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.951	0.960	22.411	10.777	10.777	0.000	0.000	0.000	0.000
156	A	162	ASN	0	0.067	0.059	22.338	-0.502	-0.502	0.000	0.000	0.000	0.000
157	A	163	SER	0	0.017	0.020	20.530	0.173	0.173	0.000	0.000	0.000	0.000
158	A	164	VAL	0	-0.040	-0.024	13.949	-0.195	-0.195	0.000	0.000	0.000	0.000
159	A	165	ARG	1	0.912	0.971	16.745	14.389	14.389	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.020	-0.016	10.277	-0.694	-0.694	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.030	0.023	12.816	1.131	1.131	0.000	0.000	0.000	0.000
162	A	168	ILE	0	-0.026	-0.011	11.004	-2.294	-2.294	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.783	0.884	10.115	26.050	26.050	0.000	0.000	0.000	0.000
164	A	170	LYS	1	0.876	0.964	13.580	13.659	13.659	0.000	0.000	0.000	0.000
165	A	171	VAL	0	-0.007	-0.010	13.514	0.778	0.778	0.000	0.000	0.000	0.000
166	A	172	GLN	0	0.010	-0.020	16.390	0.337	0.337	0.000	0.000	0.000	0.000
167	A	173	TYR	0	0.003	0.010	18.415	-0.107	-0.107	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.042	0.004	20.300	0.563	0.563	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.016	0.018	23.395	-0.380	-0.380	0.000	0.000	0.000	0.000
170	A	176	GLU	-1	-0.834	-0.922	25.085	-11.657	-11.657	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.910	0.946	27.571	10.580	10.580	0.000	0.000	0.000	0.000
172	A	178	PRO	0	-0.015	0.009	31.060	0.033	0.033	0.000	0.000	0.000	0.000
173	A	179	GLY	0	0.037	0.005	34.424	0.066	0.066	0.000	0.000	0.000	0.000
174	A	180	PRO	0	-0.067	-0.024	36.692	-0.113	-0.113	0.000	0.000	0.000	0.000
175	A	181	GLN	0	0.059	0.025	35.341	-0.260	-0.260	0.000	0.000	0.000	0.000
176	A	182	PRO	0	-0.025	-0.003	33.204	0.276	0.276	0.000	0.000	0.000	0.000
177	A	183	THR	0	0.047	0.017	36.548	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	184	ALA	0	-0.027	-0.013	39.901	0.029	0.029	0.000	0.000	0.000	0.000
179	A	185	GLU	-1	-0.822	-0.902	42.075	-6.694	-6.694	0.000	0.000	0.000	0.000
180	A	186	THR	0	-0.048	-0.017	45.316	0.096	0.096	0.000	0.000	0.000	0.000
181	A	187	THR	0	-0.006	0.000	47.979	0.031	0.031	0.000	0.000	0.000	0.000
182	A	188	ARG	1	0.906	0.957	50.455	6.158	6.158	0.000	0.000	0.000	0.000
183	A	189	GLN	0	0.087	0.049	53.087	0.083	0.083	0.000	0.000	0.000	0.000
184	A	190	PHE	0	-0.059	-0.047	51.923	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	191	LEU	0	0.066	0.017	57.407	0.063	0.063	0.000	0.000	0.000	0.000
186	A	192	MET	0	-0.049	-0.022	60.739	0.003	0.003	0.000	0.000	0.000	0.000
187	A	193	SER	0	-0.021	-0.022	60.651	0.049	0.049	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.868	-0.923	61.290	-5.138	-5.138	0.000	0.000	0.000	0.000
189	A	195	LYS	1	0.912	0.970	59.264	5.103	5.103	0.000	0.000	0.000	0.000
190	A	196	PRO	0	-0.020	-0.003	55.019	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	197	LEU	0	-0.053	-0.010	49.761	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	198	HIS	0	-0.082	-0.076	48.866	0.042	0.042	0.000	0.000	0.000	0.000
193	A	199	LEU	0	-0.052	-0.026	42.942	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.849	-0.918	43.997	-6.915	-6.915	0.000	0.000	0.000	0.000
195	A	201	ALA	0	-0.024	-0.029	38.990	-0.072	-0.072	0.000	0.000	0.000	0.000
196	A	202	SER	0	0.015	0.003	37.911	0.014	0.014	0.000	0.000	0.000	0.000
197	A	203	LEU	0	-0.063	-0.024	31.660	-0.060	-0.060	0.000	0.000	0.000	0.000
198	A	204	ASP	-1	-0.759	-0.870	30.151	-10.278	-10.278	0.000	0.000	0.000	0.000
199	A	205	LYS	1	0.804	0.904	25.306	12.194	12.194	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.889	-0.953	30.733	-9.610	-9.610	0.000	0.000	0.000	0.000
201	A	207	ILE	0	-0.074	-0.043	24.645	-0.086	-0.086	0.000	0.000	0.000	0.000
202	A	208	TYR	0	0.006	-0.004	24.536	0.030	0.030	0.000	0.000	0.000	0.000
203	A	209	TYR	0	-0.047	-0.044	19.057	-0.242	-0.242	0.000	0.000	0.000	0.000
204	A	210	HIS	0	0.021	-0.008	16.629	-0.369	-0.369	0.000	0.000	0.000	0.000
205	A	211	GLY	0	-0.023	-0.012	18.205	-0.513	-0.513	0.000	0.000	0.000	0.000
206	A	212	GLU	-1	-0.833	-0.909	19.116	-12.741	-12.741	0.000	0.000	0.000	0.000
207	A	213	PRO	0	-0.069	-0.023	22.121	0.241	0.241	0.000	0.000	0.000	0.000
208	A	214	ILE	0	0.020	0.005	25.417	0.117	0.117	0.000	0.000	0.000	0.000
209	A	215	SER	0	-0.024	-0.008	28.494	0.121	0.121	0.000	0.000	0.000	0.000
210	A	216	VAL	0	-0.022	-0.024	31.801	0.107	0.107	0.000	0.000	0.000	0.000
211	A	217	ASN	0	-0.044	-0.014	34.845	0.249	0.249	0.000	0.000	0.000	0.000
212	A	218	VAL	0	-0.002	-0.004	38.257	0.073	0.073	0.000	0.000	0.000	0.000
213	A	219	HIS	0	0.081	0.032	40.978	-0.035	-0.035	0.000	0.000	0.000	0.000
214	A	220	VAL	0	-0.034	-0.027	44.636	0.032	0.032	0.000	0.000	0.000	0.000
215	A	221	THR	0	0.062	0.038	47.543	0.082	0.082	0.000	0.000	0.000	0.000
216	A	222	ASN	0	-0.031	-0.042	51.254	0.087	0.087	0.000	0.000	0.000	0.000
217	A	223	ASN	0	0.010	0.033	53.214	0.081	0.081	0.000	0.000	0.000	0.000
218	A	224	THR	0	0.004	0.012	55.582	0.148	0.148	0.000	0.000	0.000	0.000
219	A	225	ASN	0	0.024	-0.010	57.521	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	226	LYS	1	0.903	0.956	54.626	5.573	5.573	0.000	0.000	0.000	0.000
221	A	227	THR	0	0.043	0.024	51.388	0.003	0.003	0.000	0.000	0.000	0.000
222	A	228	VAL	0	-0.008	0.011	46.503	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	229	LYS	1	0.880	0.942	47.847	6.192	6.192	0.000	0.000	0.000	0.000
224	A	230	LYS	1	1.011	1.010	40.657	7.516	7.516	0.000	0.000	0.000	0.000
225	A	231	ILE	0	0.025	0.023	40.022	0.098	0.098	0.000	0.000	0.000	0.000
226	A	232	LYS	1	0.867	0.941	38.073	7.542	7.542	0.000	0.000	0.000	0.000
227	A	233	ILE	0	0.066	0.048	33.966	0.118	0.118	0.000	0.000	0.000	0.000
228	A	234	SER	0	-0.042	-0.026	32.593	-0.096	-0.096	0.000	0.000	0.000	0.000
229	A	235	VAL	0	0.087	0.056	27.671	0.156	0.156	0.000	0.000	0.000	0.000
230	A	236	ARG	1	0.852	0.914	30.211	8.986	8.986	0.000	0.000	0.000	0.000
231	A	237	GLN	0	0.042	0.022	23.783	0.290	0.290	0.000	0.000	0.000	0.000
232	A	238	TYR	0	-0.080	-0.046	28.787	0.398	0.398	0.000	0.000	0.000	0.000
233	A	239	ALA	0	0.054	0.018	27.361	-0.272	-0.272	0.000	0.000	0.000	0.000
234	A	240	ASP	-1	-0.855	-0.925	29.255	-9.063	-9.063	0.000	0.000	0.000	0.000
235	A	241	ILE	0	-0.016	-0.021	28.429	-0.345	-0.345	0.000	0.000	0.000	0.000
236	A	242	CYS	0	-0.050	-0.032	30.899	0.384	0.384	0.000	0.000	0.000	0.000
237	A	243	LEU	0	0.016	0.014	29.471	0.193	0.193	0.000	0.000	0.000	0.000
238	A	244	PHE	0	-0.038	-0.017	32.879	-0.125	-0.125	0.000	0.000	0.000	0.000
239	A	245	ASN	0	-0.030	-0.024	33.760	0.445	0.445	0.000	0.000	0.000	0.000
240	A	246	THR	0	0.014	0.006	34.082	-0.299	-0.299	0.000	0.000	0.000	0.000
241	A	247	ALA	0	0.022	0.022	33.203	0.134	0.134	0.000	0.000	0.000	0.000
242	A	248	GLN	0	-0.006	0.003	33.501	-0.276	-0.276	0.000	0.000	0.000	0.000
243	A	249	TYR	0	0.005	0.021	30.068	0.189	0.189	0.000	0.000	0.000	0.000
244	A	250	LYS	1	0.917	0.937	31.717	8.868	8.868	0.000	0.000	0.000	0.000
245	A	251	CYS	0	-0.010	0.010	28.143	0.117	0.117	0.000	0.000	0.000	0.000
246	A	252	PRO	0	-0.034	-0.015	29.329	-0.151	-0.151	0.000	0.000	0.000	0.000
247	A	253	VAL	0	0.010	0.008	24.900	-0.154	-0.154	0.000	0.000	0.000	0.000
248	A	254	ALA	0	0.066	0.027	25.815	-0.391	-0.391	0.000	0.000	0.000	0.000
249	A	255	MET	0	-0.076	-0.052	28.341	0.421	0.421	0.000	0.000	0.000	0.000
250	A	256	GLU	-1	-0.858	-0.915	31.478	-9.328	-9.328	0.000	0.000	0.000	0.000
251	A	257	GLU	-1	-1.020	-1.011	34.022	-8.031	-8.031	0.000	0.000	0.000	0.000
252	A	258	ALA	0	0.071	0.034	37.611	-0.036	-0.036	0.000	0.000	0.000	0.000
253	A	259	ASP	-1	-0.935	-0.970	39.593	-7.175	-7.175	0.000	0.000	0.000	0.000
254	A	260	ASP	-1	-0.786	-0.824	41.085	-7.565	-7.565	0.000	0.000	0.000	0.000
255	A	261	THR	0	-0.042	-0.034	44.203	0.103	0.103	0.000	0.000	0.000	0.000
256	A	262	VAL	0	0.031	0.011	47.302	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	263	ALA	0	0.032	0.018	49.844	0.062	0.062	0.000	0.000	0.000	0.000
258	A	264	PRO	0	-0.034	0.001	53.557	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	265	SER	0	-0.026	-0.017	56.510	0.070	0.070	0.000	0.000	0.000	0.000
260	A	266	SER	0	-0.043	-0.042	52.958	0.000	0.000	0.000	0.000	0.000	0.000
261	A	267	THR	0	-0.004	-0.014	49.474	-0.024	-0.024	0.000	0.000	0.000	0.000
262	A	268	PHE	0	-0.021	-0.009	42.690	0.020	0.020	0.000	0.000	0.000	0.000
263	A	269	CYS	0	0.008	0.015	43.473	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	270	LYS	1	0.851	0.917	38.507	7.992	7.992	0.000	0.000	0.000	0.000
265	A	271	VAL	0	0.021	0.018	34.622	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	272	TYR	0	-0.077	-0.093	34.617	0.041	0.041	0.000	0.000	0.000	0.000
267	A	273	THR	0	0.032	0.013	28.456	-0.100	-0.100	0.000	0.000	0.000	0.000
268	A	274	LEU	0	-0.021	0.000	28.481	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	275	THR	0	0.046	0.011	22.104	0.132	0.132	0.000	0.000	0.000	0.000
270	A	276	PRO	0	-0.034	-0.001	23.380	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	277	PHE	0	-0.007	0.003	20.635	-0.591	-0.591	0.000	0.000	0.000	0.000
272	A	278	LEU	0	-0.004	0.005	16.821	0.616	0.616	0.000	0.000	0.000	0.000
273	A	279	ALA	0	0.021	-0.002	19.314	-0.447	-0.447	0.000	0.000	0.000	0.000
274	A	280	ASN	0	0.010	-0.019	16.892	-1.068	-1.068	0.000	0.000	0.000	0.000
275	A	281	ASN	0	-0.063	-0.012	18.562	-0.834	-0.834	0.000	0.000	0.000	0.000
276	A	282	ARG	1	0.925	0.975	14.847	18.275	18.275	0.000	0.000	0.000	0.000
277	A	283	GLU	-1	-0.876	-0.935	20.923	-12.426	-12.426	0.000	0.000	0.000	0.000
278	A	284	LYS	1	0.922	0.946	24.292	11.640	11.640	0.000	0.000	0.000	0.000
279	A	285	ARG	1	0.995	1.009	25.500	11.956	11.956	0.000	0.000	0.000	0.000
280	A	286	GLY	0	0.056	0.045	26.157	-0.364	-0.364	0.000	0.000	0.000	0.000
281	A	287	LEU	0	-0.070	-0.052	22.952	0.221	0.221	0.000	0.000	0.000	0.000
282	A	288	ALA	0	0.010	-0.002	23.470	-0.336	-0.336	0.000	0.000	0.000	0.000
283	A	289	LEU	0	-0.022	-0.016	18.109	-0.193	-0.193	0.000	0.000	0.000	0.000
284	A	290	ASP	-1	-0.730	-0.874	14.907	-19.344	-19.344	0.000	0.000	0.000	0.000
285	A	291	GLY	0	0.030	-0.002	14.274	-1.037	-1.037	0.000	0.000	0.000	0.000
286	A	292	LYS	1	0.765	0.879	14.730	17.956	17.956	0.000	0.000	0.000	0.000
287	A	293	LEU	0	0.079	0.046	15.210	-1.006	-1.006	0.000	0.000	0.000	0.000
288	A	294	LYS	1	0.898	0.953	14.223	18.852	18.852	0.000	0.000	0.000	0.000
289	A	295	HIS	0	-0.013	-0.007	10.666	-0.643	-0.643	0.000	0.000	0.000	0.000
290	A	296	GLU	-1	-0.873	-0.944	9.040	-24.566	-24.566	0.000	0.000	0.000	0.000
291	A	297	ASP	-1	-0.871	-0.933	7.932	-30.077	-30.077	0.000	0.000	0.000	0.000
292	A	298	THR	0	-0.098	-0.062	10.075	0.348	0.348	0.000	0.000	0.000	0.000
293	A	299	ASN	0	-0.016	-0.004	12.964	0.717	0.717	0.000	0.000	0.000	0.000
294	A	300	LEU	0	0.001	-0.008	16.019	0.502	0.502	0.000	0.000	0.000	0.000
295	A	301	ALA	0	-0.014	0.000	19.060	-0.438	-0.438	0.000	0.000	0.000	0.000
296	A	302	SER	0	0.046	0.043	19.713	0.150	0.150	0.000	0.000	0.000	0.000
297	A	303	SER	0	-0.004	-0.017	21.466	0.212	0.212	0.000	0.000	0.000	0.000
298	A	304	THR	0	-0.015	0.003	24.584	-0.274	-0.274	0.000	0.000	0.000	0.000
299	A	305	LEU	0	0.002	0.003	25.303	0.420	0.420	0.000	0.000	0.000	0.000
300	A	306	LEU	0	-0.052	-0.036	27.915	-0.028	-0.028	0.000	0.000	0.000	0.000
301	A	307	ARG	1	0.944	0.995	26.256	11.375	11.375	0.000	0.000	0.000	0.000
302	A	308	GLU	-1	-0.867	-0.946	32.907	-8.852	-8.852	0.000	0.000	0.000	0.000
303	A	309	GLY	0	-0.033	-0.013	36.717	0.009	0.009	0.000	0.000	0.000	0.000
304	A	310	ALA	0	-0.019	0.007	32.703	0.027	0.027	0.000	0.000	0.000	0.000
305	A	311	ASN	0	-0.005	-0.014	33.796	0.002	0.002	0.000	0.000	0.000	0.000
306	A	312	ARG	1	0.985	0.980	32.584	8.826	8.826	0.000	0.000	0.000	0.000
307	A	313	GLU	-1	-0.880	-0.947	31.850	-8.857	-8.857	0.000	0.000	0.000	0.000
308	A	314	ILE	0	-0.062	-0.030	30.567	-0.252	-0.252	0.000	0.000	0.000	0.000
309	A	315	LEU	0	0.018	0.008	26.898	-0.378	-0.378	0.000	0.000	0.000	0.000
310	A	316	GLY	0	-0.041	-0.022	26.582	-0.503	-0.503	0.000	0.000	0.000	0.000
311	A	317	ILE	0	-0.015	-0.010	24.431	0.283	0.283	0.000	0.000	0.000	0.000
312	A	318	ILE	0	-0.060	-0.016	26.633	-0.287	-0.287	0.000	0.000	0.000	0.000
313	A	319	VAL	0	0.039	0.007	24.230	0.202	0.202	0.000	0.000	0.000	0.000
314	A	320	SER	0	-0.033	-0.007	27.285	0.081	0.081	0.000	0.000	0.000	0.000
315	A	321	TYR	0	0.021	-0.020	22.873	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	322	LYS	1	0.850	0.925	29.347	8.886	8.886	0.000	0.000	0.000	0.000
317	A	323	VAL	0	0.066	0.045	31.423	-0.169	-0.169	0.000	0.000	0.000	0.000
318	A	324	LYS	1	0.873	0.948	33.444	8.183	8.183	0.000	0.000	0.000	0.000
319	A	325	VAL	0	0.047	0.024	36.560	-0.129	-0.129	0.000	0.000	0.000	0.000
320	A	326	LYS	1	0.842	0.918	39.065	7.711	7.711	0.000	0.000	0.000	0.000
321	A	327	LEU	0	0.041	0.034	41.769	-0.045	-0.045	0.000	0.000	0.000	0.000
322	A	328	VAL	0	-0.014	-0.007	43.919	0.075	0.075	0.000	0.000	0.000	0.000
323	A	329	VAL	0	0.023	0.010	46.587	0.052	0.052	0.000	0.000	0.000	0.000
324	A	330	SER	0	-0.037	-0.057	50.284	0.024	0.024	0.000	0.000	0.000	0.000
325	A	331	ARG	1	0.834	0.924	53.088	5.599	5.599	0.000	0.000	0.000	0.000
326	A	332	GLY	0	0.014	-0.015	55.444	0.022	0.022	0.000	0.000	0.000	0.000
327	A	333	GLY	0	0.007	-0.006	58.815	0.074	0.074	0.000	0.000	0.000	0.000
328	A	334	LEU	0	-0.021	-0.010	61.006	0.052	0.052	0.000	0.000	0.000	0.000
329	A	335	LEU	0	-0.025	-0.007	60.464	0.063	0.063	0.000	0.000	0.000	0.000
330	A	336	GLY	0	0.013	0.014	62.669	0.022	0.022	0.000	0.000	0.000	0.000
331	A	337	ASP	-1	-0.848	-0.916	57.734	-5.579	-5.579	0.000	0.000	0.000	0.000
332	A	338	LEU	0	0.053	0.035	57.075	-0.042	-0.042	0.000	0.000	0.000	0.000
333	A	339	ALA	0	0.006	0.007	52.235	-0.030	-0.030	0.000	0.000	0.000	0.000
334	A	340	SER	0	-0.036	-0.028	49.913	0.033	0.033	0.000	0.000	0.000	0.000
335	A	341	SER	0	-0.035	-0.004	50.434	-0.020	-0.020	0.000	0.000	0.000	0.000
336	A	342	ASP	-1	-0.836	-0.933	45.304	-6.991	-6.991	0.000	0.000	0.000	0.000
337	A	343	VAL	0	-0.023	-0.005	46.873	0.057	0.057	0.000	0.000	0.000	0.000
338	A	344	ALA	0	-0.026	-0.027	41.844	-0.132	-0.132	0.000	0.000	0.000	0.000
339	A	345	VAL	0	0.051	0.050	40.481	0.128	0.128	0.000	0.000	0.000	0.000
340	A	346	GLU	-1	-0.897	-0.960	37.287	-8.434	-8.434	0.000	0.000	0.000	0.000
341	A	347	LEU	0	0.008	0.016	35.329	0.138	0.138	0.000	0.000	0.000	0.000
342	A	348	PRO	0	0.001	-0.001	33.182	-0.276	-0.276	0.000	0.000	0.000	0.000
343	A	349	PHE	0	0.035	0.025	25.967	0.068	0.068	0.000	0.000	0.000	0.000
344	A	350	THR	0	-0.078	-0.034	26.401	-0.182	-0.182	0.000	0.000	0.000	0.000
345	A	351	LEU	0	0.023	0.020	21.466	-0.085	-0.085	0.000	0.000	0.000	0.000
346	A	352	MET	0	-0.047	-0.028	20.940	-0.098	-0.098	0.000	0.000	0.000	0.000
347	A	353	HIS	0	0.038	0.016	12.131	-0.949	-0.949	0.000	0.000	0.000	0.000
348	A	354	PRO	0	0.011	0.000	15.054	0.648	0.648	0.000	0.000	0.000	0.000
349	A	355	LYS	1	0.987	1.001	16.003	15.316	15.316	0.000	0.000	0.000	0.000
350	A	356	PRO	0	-0.038	-0.011	11.921	-1.054	-1.054	0.000	0.000	0.000	0.000
351	A	385	ASP	-1	-0.829	-0.899	7.754	-21.140	-21.140	0.000	0.000	0.000	0.000
352	A	386	ILE	0	-0.018	-0.018	4.787	-0.619	-0.472	-0.001	-0.015	-0.131	0.000
353	A	387	VAL	0	0.024	0.016	2.855	-0.946	0.266	0.187	-0.425	-0.974	0.000
354	A	388	PHE	0	-0.029	-0.032	2.503	-10.497	-8.246	1.832	-2.035	-2.048	-0.021
355	A	389	GLU	-1	-0.860	-0.942	1.961	-60.383	-67.038	15.052	-3.146	-5.251	-0.023
356	A	390	ASP	-1	-0.897	-0.929	3.738	-30.555	-30.384	0.002	0.006	-0.179	0.000
357	A	391	PHE	0	-0.015	-0.015	4.848	-7.013	-6.942	-0.001	-0.003	-0.067	0.000
358	A	392	ALA	0	-0.060	-0.027	6.727	-0.934	-0.934	0.000	0.000	0.000	0.000
359	A	393	ARG	1	0.872	0.960	6.528	29.011	29.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ARG)