FMO DATABASE

FMODB ID: NNY7Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5480498.762394
FMO2-HF: Nuclear repulsion	5339627.429105
FMO2-HF: Total energy	-140871.333289
FMO2-MP2: Total energy	-141285.228479

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.
-52.41	-46.751	22.588	-12.922	-15.323	-0.113

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 : 0.888 / q_NPA : 0.936

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	-0.008	-0.004	2.581	-7.045	-2.267	0.829	-2.213	-3.393	0.002
4	A	10	LYS	1	0.914	0.957	5.979	35.025	35.025	0.000	0.000	0.000	0.000
5	A	11	LYS	1	0.856	0.918	9.559	19.173	19.173	0.000	0.000	0.000	0.000
6	A	12	ALA	0	0.046	0.028	12.810	0.901	0.901	0.000	0.000	0.000	0.000
7	A	13	SER	0	-0.055	-0.005	16.133	-0.095	-0.095	0.000	0.000	0.000	0.000
8	A	14	PRO	0	-0.046	-0.033	19.526	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	15	ASN	0	-0.012	-0.002	21.075	0.040	0.040	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.040	0.007	18.732	-0.096	-0.096	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.859	0.942	19.386	11.781	11.781	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.023	0.046	18.965	0.092	0.092	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.013	-0.019	14.276	-1.102	-1.102	0.000	0.000	0.000	0.000
14	A	20	VAL	0	0.011	0.004	12.695	0.451	0.451	0.000	0.000	0.000	0.000
15	A	21	TYR	0	0.012	0.011	8.672	-2.481	-2.481	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.008	-0.015	8.373	1.797	1.797	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.043	0.020	5.778	-4.054	-4.054	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.852	0.917	5.318	19.372	19.372	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.857	0.934	4.122	49.190	49.403	-0.001	-0.025	-0.188	0.000
20	A	26	ASP	-1	-0.758	-0.838	8.910	-25.369	-25.369	0.000	0.000	0.000	0.000
21	A	27	PHE	0	0.010	0.006	11.088	-0.996	-0.996	0.000	0.000	0.000	0.000
22	A	28	VAL	0	0.021	-0.003	13.409	0.857	0.857	0.000	0.000	0.000	0.000
23	A	29	ASP	-1	-0.778	-0.862	15.951	-12.954	-12.954	0.000	0.000	0.000	0.000
24	A	30	HIS	0	-0.023	-0.035	16.218	0.318	0.318	0.000	0.000	0.000	0.000
25	A	31	ILE	0	-0.020	0.002	21.402	0.600	0.600	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.888	-0.952	23.708	-11.728	-11.728	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.028	-0.006	19.713	0.099	0.099	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.016	-0.009	18.080	-0.387	-0.387	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.867	-0.920	12.900	-21.330	-21.330	0.000	0.000	0.000	0.000
30	A	36	PRO	0	0.014	-0.003	15.199	-0.156	-0.156	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.022	-0.004	13.958	-1.249	-1.249	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.845	-0.894	11.718	-20.139	-20.139	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.013	0.002	11.682	-1.947	-1.947	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.017	0.000	12.321	1.353	1.353	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.044	-0.028	13.676	-1.334	-1.334	0.000	0.000	0.000	0.000
36	A	42	LEU	0	-0.015	0.002	14.870	0.489	0.489	0.000	0.000	0.000	0.000
37	A	43	VAL	0	-0.004	-0.011	17.019	0.012	0.012	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.770	-0.917	20.778	-12.857	-12.857	0.000	0.000	0.000	0.000
39	A	45	PRO	0	-0.002	-0.018	23.152	0.390	0.390	0.000	0.000	0.000	0.000
40	A	46	GLU	-1	-0.923	-0.931	26.269	-9.812	-9.812	0.000	0.000	0.000	0.000
41	A	47	TYR	0	-0.020	-0.030	25.484	0.494	0.494	0.000	0.000	0.000	0.000
42	A	48	LEU	0	-0.061	-0.039	23.984	0.228	0.228	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.843	0.912	28.149	9.753	9.753	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.789	-0.875	31.195	-9.404	-9.404	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.766	0.893	28.004	10.541	10.541	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.935	0.966	27.992	9.484	9.484	0.000	0.000	0.000	0.000
47	A	53	VAL	0	-0.009	-0.014	21.447	-0.173	-0.173	0.000	0.000	0.000	0.000
48	A	54	TYR	0	-0.009	-0.007	24.227	0.030	0.030	0.000	0.000	0.000	0.000
49	A	55	VAL	0	-0.011	-0.015	18.059	-0.647	-0.647	0.000	0.000	0.000	0.000
50	A	56	THR	0	-0.031	-0.029	21.430	0.430	0.430	0.000	0.000	0.000	0.000
51	A	57	LEU	0	-0.020	0.006	18.216	-0.730	-0.730	0.000	0.000	0.000	0.000
52	A	58	THR	0	-0.054	-0.042	21.184	0.917	0.917	0.000	0.000	0.000	0.000
53	A	59	CYS	0	0.005	0.032	21.823	-0.573	-0.573	0.000	0.000	0.000	0.000
54	A	60	ALA	0	0.001	-0.003	23.618	0.643	0.643	0.000	0.000	0.000	0.000
55	A	61	PHE	0	0.048	0.031	24.619	-0.448	-0.448	0.000	0.000	0.000	0.000
56	A	62	ARG	1	0.803	0.885	21.280	13.858	13.858	0.000	0.000	0.000	0.000
57	A	63	TYR	0	0.075	0.020	27.232	-0.111	-0.111	0.000	0.000	0.000	0.000
58	A	64	GLY	0	-0.019	-0.019	29.277	0.223	0.223	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.874	0.931	24.141	12.155	12.155	0.000	0.000	0.000	0.000
60	A	66	GLU	-1	-0.900	-0.950	20.357	-14.913	-14.913	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.803	-0.886	19.526	-16.389	-16.389	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.027	0.007	22.150	0.663	0.663	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.912	-0.942	24.111	-12.202	-12.202	0.000	0.000	0.000	0.000
64	A	70	VAL	0	0.059	0.016	25.804	0.222	0.222	0.000	0.000	0.000	0.000
65	A	71	LEU	0	0.014	0.012	29.111	0.251	0.251	0.000	0.000	0.000	0.000
66	A	72	GLY	0	0.031	0.003	29.604	-0.246	-0.246	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.047	0.007	27.251	0.010	0.010	0.000	0.000	0.000	0.000
68	A	74	THR	0	-0.037	-0.040	30.574	0.233	0.233	0.000	0.000	0.000	0.000
69	A	75	PHE	0	0.007	0.005	31.817	0.258	0.258	0.000	0.000	0.000	0.000
70	A	76	ARG	1	0.853	0.893	26.360	10.953	10.953	0.000	0.000	0.000	0.000
71	A	77	LYS	1	0.922	0.977	29.701	9.930	9.930	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.788	-0.865	28.410	-11.322	-11.322	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.062	-0.041	26.163	0.439	0.439	0.000	0.000	0.000	0.000
74	A	80	PHE	0	0.064	0.021	22.786	0.182	0.182	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.006	0.003	25.629	-0.380	-0.380	0.000	0.000	0.000	0.000
76	A	82	ALA	0	0.024	0.033	23.192	0.324	0.324	0.000	0.000	0.000	0.000
77	A	83	ASN	0	-0.014	-0.022	24.017	-0.830	-0.830	0.000	0.000	0.000	0.000
78	A	84	VAL	0	0.026	0.041	21.248	0.200	0.200	0.000	0.000	0.000	0.000
79	A	85	GLN	0	0.024	0.013	24.154	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	86	SER	0	-0.084	-0.051	20.719	-0.152	-0.152	0.000	0.000	0.000	0.000
81	A	87	PHE	0	0.026	0.032	22.743	0.007	0.007	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.070	0.002	24.769	0.091	0.091	0.000	0.000	0.000	0.000
83	A	89	PRO	0	0.017	0.005	23.265	0.034	0.034	0.000	0.000	0.000	0.000
84	A	90	ALA	0	-0.010	0.018	25.465	0.383	0.383	0.000	0.000	0.000	0.000
85	A	91	PRO	0	-0.011	-0.007	27.102	-0.233	-0.233	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.858	-0.945	28.501	-9.744	-9.744	0.000	0.000	0.000	0.000
87	A	93	ASP	-1	-0.829	-0.898	24.998	-12.134	-12.134	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.959	0.974	24.568	10.183	10.183	0.000	0.000	0.000	0.000
89	A	95	LYS	1	0.830	0.892	20.064	12.593	12.593	0.000	0.000	0.000	0.000
90	A	96	PRO	0	-0.046	-0.015	20.724	-0.206	-0.206	0.000	0.000	0.000	0.000
91	A	97	LEU	0	0.001	0.009	16.138	-0.377	-0.377	0.000	0.000	0.000	0.000
92	A	98	THR	0	0.022	-0.009	12.443	0.359	0.359	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.991	0.996	11.538	15.014	15.014	0.000	0.000	0.000	0.000
94	A	100	LEU	0	-0.050	-0.018	6.088	-0.701	-0.701	0.000	0.000	0.000	0.000
95	A	101	GLN	0	0.005	-0.023	9.346	-0.222	-0.222	0.000	0.000	0.000	0.000
96	A	102	GLU	-1	-0.876	-0.940	12.104	-14.978	-14.978	0.000	0.000	0.000	0.000
97	A	103	ARG	1	0.793	0.853	5.657	23.718	23.718	0.000	0.000	0.000	0.000
98	A	104	LEU	0	-0.019	-0.007	7.842	-0.608	-0.608	0.000	0.000	0.000	0.000
99	A	105	ILE	0	0.019	0.010	10.438	0.074	0.074	0.000	0.000	0.000	0.000
100	A	106	LYS	1	0.962	0.990	13.300	15.581	15.581	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.832	0.917	7.521	26.166	26.166	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.039	-0.012	10.986	-0.220	-0.220	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.000	0.011	13.911	0.487	0.487	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.901	-0.954	17.318	-12.232	-12.232	0.000	0.000	0.000	0.000
105	A	111	HIS	0	-0.011	0.002	19.519	0.375	0.375	0.000	0.000	0.000	0.000
106	A	112	ALA	0	-0.015	-0.010	15.105	-0.343	-0.343	0.000	0.000	0.000	0.000
107	A	113	TYR	0	0.023	0.008	17.259	0.568	0.568	0.000	0.000	0.000	0.000
108	A	114	PRO	0	0.024	0.010	16.018	-0.904	-0.904	0.000	0.000	0.000	0.000
109	A	115	PHE	0	-0.034	-0.017	13.897	0.701	0.701	0.000	0.000	0.000	0.000
110	A	116	THR	0	0.010	-0.007	16.443	-1.021	-1.021	0.000	0.000	0.000	0.000
111	A	117	PHE	0	-0.006	-0.003	17.568	0.705	0.705	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.936	-0.962	18.686	-12.426	-12.426	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.021	-0.010	18.259	0.388	0.388	0.000	0.000	0.000	0.000
114	A	120	PRO	0	0.037	0.014	22.013	0.057	0.057	0.000	0.000	0.000	0.000
115	A	121	PRO	0	0.079	0.028	24.342	-0.293	-0.293	0.000	0.000	0.000	0.000
116	A	122	ASN	0	-0.063	-0.036	25.402	-0.198	-0.198	0.000	0.000	0.000	0.000
117	A	123	LEU	0	0.009	0.030	24.502	0.294	0.294	0.000	0.000	0.000	0.000
118	A	124	PRO	0	0.039	0.042	24.748	-0.269	-0.269	0.000	0.000	0.000	0.000
119	A	125	CYS	0	-0.013	0.027	19.814	-0.465	-0.465	0.000	0.000	0.000	0.000
120	A	126	SER	0	0.013	0.007	17.207	0.305	0.305	0.000	0.000	0.000	0.000
121	A	127	VAL	0	0.015	0.014	19.277	-0.213	-0.213	0.000	0.000	0.000	0.000
122	A	128	THR	0	-0.075	-0.027	19.497	0.320	0.320	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.047	0.036	22.152	0.001	0.001	0.000	0.000	0.000	0.000
124	A	130	GLN	0	0.001	-0.003	22.830	0.544	0.544	0.000	0.000	0.000	0.000
125	A	131	PRO	0	-0.015	0.004	25.712	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.027	0.003	28.964	-0.243	-0.243	0.000	0.000	0.000	0.000
127	A	133	PRO	0	-0.077	-0.038	30.515	0.091	0.091	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.906	-0.954	32.916	-8.465	-8.465	0.000	0.000	0.000	0.000
129	A	135	ASP	-1	-0.892	-0.921	32.321	-9.240	-9.240	0.000	0.000	0.000	0.000
130	A	136	THR	0	-0.008	-0.021	34.625	-0.129	-0.129	0.000	0.000	0.000	0.000
131	A	137	GLY	0	-0.029	0.007	33.721	0.044	0.044	0.000	0.000	0.000	0.000
132	A	138	LYS	1	0.936	0.954	30.791	9.128	9.128	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.009	0.000	25.455	-0.086	-0.086	0.000	0.000	0.000	0.000
134	A	140	CYS	0	-0.061	-0.017	26.248	0.283	0.283	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.048	0.011	23.338	-0.388	-0.388	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.047	-0.006	22.279	0.451	0.451	0.000	0.000	0.000	0.000
137	A	143	ASP	-1	-0.836	-0.907	19.611	-15.493	-15.493	0.000	0.000	0.000	0.000
138	A	144	TYR	0	0.023	-0.024	17.678	0.617	0.617	0.000	0.000	0.000	0.000
139	A	145	GLU	-1	-0.870	-0.929	17.493	-15.174	-15.174	0.000	0.000	0.000	0.000
140	A	146	VAL	0	0.037	0.025	15.380	0.686	0.686	0.000	0.000	0.000	0.000
141	A	147	LYS	1	0.860	0.910	17.888	12.739	12.739	0.000	0.000	0.000	0.000
142	A	148	ALA	0	0.054	0.045	18.046	0.505	0.505	0.000	0.000	0.000	0.000
143	A	149	PHE	0	-0.031	-0.036	20.020	-0.213	-0.213	0.000	0.000	0.000	0.000
144	A	150	CYS	0	-0.031	-0.001	23.346	0.105	0.105	0.000	0.000	0.000	0.000
145	A	151	ALA	0	0.025	0.002	26.112	0.061	0.061	0.000	0.000	0.000	0.000
146	A	152	GLU	-1	-0.927	-0.940	29.838	-8.864	-8.864	0.000	0.000	0.000	0.000
147	A	153	ASN	0	0.000	-0.003	32.250	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	154	LEU	0	0.019	-0.008	28.446	-0.147	-0.147	0.000	0.000	0.000	0.000
149	A	155	GLU	-1	-0.950	-0.956	31.968	-8.346	-8.346	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.910	-0.924	32.753	-9.302	-9.302	0.000	0.000	0.000	0.000
151	A	157	LYS	1	0.934	0.950	32.486	8.185	8.185	0.000	0.000	0.000	0.000
152	A	158	ILE	0	0.067	0.049	26.021	-0.138	-0.138	0.000	0.000	0.000	0.000
153	A	159	HIS	0	-0.017	-0.016	28.904	-0.097	-0.097	0.000	0.000	0.000	0.000
154	A	160	LYS	1	0.980	0.971	23.621	12.812	12.812	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.958	0.963	24.187	10.453	10.453	0.000	0.000	0.000	0.000
156	A	162	ASN	0	0.045	0.039	23.817	-0.473	-0.473	0.000	0.000	0.000	0.000
157	A	163	SER	0	0.012	0.019	21.875	0.139	0.139	0.000	0.000	0.000	0.000
158	A	164	VAL	0	-0.034	-0.025	15.418	-0.193	-0.193	0.000	0.000	0.000	0.000
159	A	165	ARG	1	0.872	0.934	18.548	13.738	13.738	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.020	-0.007	11.943	-0.635	-0.635	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.012	0.005	14.046	1.062	1.062	0.000	0.000	0.000	0.000
162	A	168	ILE	0	-0.021	-0.004	12.313	-1.825	-1.825	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.749	0.839	10.125	24.967	24.967	0.000	0.000	0.000	0.000
164	A	170	LYS	1	0.818	0.900	14.315	13.145	13.145	0.000	0.000	0.000	0.000
165	A	171	VAL	0	0.011	-0.008	14.046	0.719	0.719	0.000	0.000	0.000	0.000
166	A	172	GLN	0	-0.006	-0.020	16.869	0.299	0.299	0.000	0.000	0.000	0.000
167	A	173	TYR	0	0.033	0.017	18.434	-0.173	-0.173	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.049	0.008	20.410	0.516	0.516	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.027	0.010	23.249	-0.387	-0.387	0.000	0.000	0.000	0.000
170	A	176	GLU	-1	-0.789	-0.892	24.651	-11.617	-11.617	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.873	0.917	27.191	10.277	10.277	0.000	0.000	0.000	0.000
172	A	178	PRO	0	-0.015	0.005	30.598	0.026	0.026	0.000	0.000	0.000	0.000
173	A	179	GLY	0	0.031	0.003	33.964	0.068	0.068	0.000	0.000	0.000	0.000
174	A	180	PRO	0	-0.055	-0.024	36.450	-0.122	-0.122	0.000	0.000	0.000	0.000
175	A	181	GLN	0	0.028	0.019	34.577	-0.038	-0.038	0.000	0.000	0.000	0.000
176	A	182	PRO	0	-0.020	-0.005	33.154	0.262	0.262	0.000	0.000	0.000	0.000
177	A	183	THR	0	0.040	0.014	36.460	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	184	ALA	0	-0.026	-0.014	39.808	0.032	0.032	0.000	0.000	0.000	0.000
179	A	185	GLU	-1	-0.850	-0.919	42.054	-6.595	-6.595	0.000	0.000	0.000	0.000
180	A	186	THR	0	-0.048	-0.019	45.286	0.096	0.096	0.000	0.000	0.000	0.000
181	A	187	THR	0	0.036	0.009	48.004	0.027	0.027	0.000	0.000	0.000	0.000
182	A	188	ARG	1	0.856	0.934	49.986	6.167	6.167	0.000	0.000	0.000	0.000
183	A	189	GLN	0	0.020	0.009	53.132	0.025	0.025	0.000	0.000	0.000	0.000
184	A	190	PHE	0	-0.041	-0.039	52.227	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	191	LEU	0	0.048	0.010	57.545	0.067	0.067	0.000	0.000	0.000	0.000
186	A	192	MET	0	-0.042	-0.020	60.903	0.000	0.000	0.000	0.000	0.000	0.000
187	A	193	SER	0	-0.002	-0.015	60.704	0.022	0.022	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.871	-0.915	61.339	-5.085	-5.085	0.000	0.000	0.000	0.000
189	A	195	LYS	1	0.950	0.986	59.271	5.044	5.044	0.000	0.000	0.000	0.000
190	A	196	PRO	0	-0.013	0.004	54.935	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	197	LEU	0	-0.047	-0.006	49.907	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	198	HIS	0	-0.052	-0.047	48.470	0.033	0.033	0.000	0.000	0.000	0.000
193	A	199	LEU	0	-0.050	-0.023	42.955	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.855	-0.928	43.546	-6.937	-6.937	0.000	0.000	0.000	0.000
195	A	201	ALA	0	-0.025	-0.027	39.008	-0.073	-0.073	0.000	0.000	0.000	0.000
196	A	202	SER	0	0.045	0.013	37.775	0.028	0.028	0.000	0.000	0.000	0.000
197	A	203	LEU	0	-0.071	-0.023	31.624	-0.070	-0.070	0.000	0.000	0.000	0.000
198	A	204	ASP	-1	-0.766	-0.861	29.851	-10.219	-10.219	0.000	0.000	0.000	0.000
199	A	205	LYS	1	0.773	0.879	25.043	12.058	12.058	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.834	-0.915	30.644	-9.560	-9.560	0.000	0.000	0.000	0.000
201	A	207	ILE	0	-0.070	-0.038	24.630	-0.077	-0.077	0.000	0.000	0.000	0.000
202	A	208	TYR	0	0.011	-0.014	24.409	0.040	0.040	0.000	0.000	0.000	0.000
203	A	209	TYR	0	-0.056	-0.050	18.908	-0.289	-0.289	0.000	0.000	0.000	0.000
204	A	210	HIS	0	0.016	-0.012	16.602	-0.298	-0.298	0.000	0.000	0.000	0.000
205	A	211	GLY	0	-0.025	-0.013	18.094	-0.512	-0.512	0.000	0.000	0.000	0.000
206	A	212	GLU	-1	-0.833	-0.907	19.152	-12.595	-12.595	0.000	0.000	0.000	0.000
207	A	213	PRO	0	-0.053	-0.018	22.029	0.258	0.258	0.000	0.000	0.000	0.000
208	A	214	ILE	0	0.005	0.000	25.426	0.118	0.118	0.000	0.000	0.000	0.000
209	A	215	SER	0	-0.013	-0.008	28.447	0.180	0.180	0.000	0.000	0.000	0.000
210	A	216	VAL	0	-0.028	-0.028	31.756	0.100	0.100	0.000	0.000	0.000	0.000
211	A	217	ASN	0	-0.026	-0.004	34.816	0.163	0.163	0.000	0.000	0.000	0.000
212	A	218	VAL	0	-0.008	-0.009	38.198	0.082	0.082	0.000	0.000	0.000	0.000
213	A	219	HIS	0	0.058	0.026	40.985	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	220	VAL	0	-0.044	-0.035	44.620	0.036	0.036	0.000	0.000	0.000	0.000
215	A	221	THR	0	0.059	0.036	47.581	0.069	0.069	0.000	0.000	0.000	0.000
216	A	222	ASN	0	-0.027	-0.034	51.268	0.085	0.085	0.000	0.000	0.000	0.000
217	A	223	ASN	0	-0.008	0.021	53.304	0.105	0.105	0.000	0.000	0.000	0.000
218	A	224	THR	0	0.006	0.004	55.004	0.130	0.130	0.000	0.000	0.000	0.000
219	A	225	ASN	0	0.015	-0.006	57.656	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	226	LYS	1	0.848	0.919	54.640	5.560	5.560	0.000	0.000	0.000	0.000
221	A	227	THR	0	0.029	0.010	51.578	0.000	0.000	0.000	0.000	0.000	0.000
222	A	228	VAL	0	-0.006	0.011	46.603	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	229	LYS	1	0.899	0.934	48.067	6.151	6.151	0.000	0.000	0.000	0.000
224	A	230	LYS	1	0.867	0.922	41.289	7.417	7.417	0.000	0.000	0.000	0.000
225	A	231	ILE	0	0.024	0.022	40.211	0.102	0.102	0.000	0.000	0.000	0.000
226	A	232	LYS	1	0.762	0.877	38.256	7.597	7.597	0.000	0.000	0.000	0.000
227	A	233	ILE	0	0.067	0.046	34.091	0.108	0.108	0.000	0.000	0.000	0.000
228	A	234	SER	0	-0.017	-0.014	32.768	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	235	VAL	0	0.071	0.054	27.800	0.145	0.145	0.000	0.000	0.000	0.000
230	A	236	ARG	1	0.852	0.911	30.417	8.822	8.822	0.000	0.000	0.000	0.000
231	A	237	GLN	0	0.031	0.017	24.174	0.275	0.275	0.000	0.000	0.000	0.000
232	A	238	TYR	0	-0.077	-0.049	29.168	0.357	0.357	0.000	0.000	0.000	0.000
233	A	239	ALA	0	0.061	0.023	27.958	-0.235	-0.235	0.000	0.000	0.000	0.000
234	A	240	ASP	-1	-0.820	-0.908	29.877	-8.864	-8.864	0.000	0.000	0.000	0.000
235	A	241	ILE	0	-0.003	-0.002	29.308	-0.325	-0.325	0.000	0.000	0.000	0.000
236	A	242	CYS	0	-0.059	-0.044	31.752	0.399	0.399	0.000	0.000	0.000	0.000
237	A	243	LEU	0	0.006	0.013	30.601	0.181	0.181	0.000	0.000	0.000	0.000
238	A	244	PHE	0	-0.031	-0.019	33.852	-0.136	-0.136	0.000	0.000	0.000	0.000
239	A	245	ASN	0	-0.026	-0.018	34.739	0.414	0.414	0.000	0.000	0.000	0.000
240	A	246	THR	0	0.003	0.006	35.008	-0.190	-0.190	0.000	0.000	0.000	0.000
241	A	247	ALA	0	0.038	0.032	33.944	0.128	0.128	0.000	0.000	0.000	0.000
242	A	248	GLN	0	-0.017	-0.010	34.230	-0.254	-0.254	0.000	0.000	0.000	0.000
243	A	249	TYR	0	0.037	0.032	30.742	0.143	0.143	0.000	0.000	0.000	0.000
244	A	250	LYS	1	0.839	0.907	32.170	9.074	9.074	0.000	0.000	0.000	0.000
245	A	251	CYS	0	-0.011	0.018	28.386	0.084	0.084	0.000	0.000	0.000	0.000
246	A	252	PRO	0	-0.006	-0.003	29.690	-0.167	-0.167	0.000	0.000	0.000	0.000
247	A	253	VAL	0	0.002	-0.002	25.159	-0.166	-0.166	0.000	0.000	0.000	0.000
248	A	254	ALA	0	0.065	0.028	25.990	-0.396	-0.396	0.000	0.000	0.000	0.000
249	A	255	MET	0	-0.084	-0.049	28.503	0.415	0.415	0.000	0.000	0.000	0.000
250	A	256	GLU	-1	-0.852	-0.917	31.580	-9.226	-9.226	0.000	0.000	0.000	0.000
251	A	257	GLU	-1	-0.858	-0.914	34.127	-7.747	-7.747	0.000	0.000	0.000	0.000
252	A	258	ALA	0	0.060	0.032	37.703	-0.042	-0.042	0.000	0.000	0.000	0.000
253	A	259	ASP	-1	-0.853	-0.922	39.669	-7.200	-7.200	0.000	0.000	0.000	0.000
254	A	260	ASP	-1	-0.764	-0.837	41.106	-7.572	-7.572	0.000	0.000	0.000	0.000
255	A	261	THR	0	-0.028	-0.029	44.287	0.100	0.100	0.000	0.000	0.000	0.000
256	A	262	VAL	0	0.022	0.014	47.418	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	263	ALA	0	0.023	0.015	49.970	0.065	0.065	0.000	0.000	0.000	0.000
258	A	264	PRO	0	-0.016	0.002	53.675	-0.030	-0.030	0.000	0.000	0.000	0.000
259	A	265	SER	0	-0.038	-0.022	56.651	0.068	0.068	0.000	0.000	0.000	0.000
260	A	266	SER	0	-0.043	-0.033	53.056	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	267	THR	0	0.001	-0.009	49.420	-0.018	-0.018	0.000	0.000	0.000	0.000
262	A	268	PHE	0	-0.009	-0.007	42.839	0.016	0.016	0.000	0.000	0.000	0.000
263	A	269	CYS	0	0.003	0.012	43.454	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	270	LYS	1	0.839	0.917	38.243	8.015	8.015	0.000	0.000	0.000	0.000
265	A	271	VAL	0	0.010	0.009	34.606	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	272	TYR	0	-0.069	-0.059	34.821	0.052	0.052	0.000	0.000	0.000	0.000
267	A	273	THR	0	0.030	0.013	28.619	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	274	LEU	0	-0.031	-0.004	28.589	-0.034	-0.034	0.000	0.000	0.000	0.000
269	A	275	THR	0	0.051	0.011	22.298	0.114	0.114	0.000	0.000	0.000	0.000
270	A	276	PRO	0	-0.029	0.002	23.521	-0.029	-0.029	0.000	0.000	0.000	0.000
271	A	277	PHE	0	-0.014	-0.011	20.737	-0.581	-0.581	0.000	0.000	0.000	0.000
272	A	278	LEU	0	-0.006	0.005	17.021	0.610	0.610	0.000	0.000	0.000	0.000
273	A	279	ALA	0	0.020	0.005	19.416	-0.470	-0.470	0.000	0.000	0.000	0.000
274	A	280	ASN	0	0.023	-0.007	17.232	-0.894	-0.894	0.000	0.000	0.000	0.000
275	A	281	ASN	0	-0.044	-0.004	18.547	-0.734	-0.734	0.000	0.000	0.000	0.000
276	A	282	ARG	1	0.871	0.932	14.469	18.445	18.445	0.000	0.000	0.000	0.000
277	A	283	GLU	-1	-0.826	-0.896	20.984	-12.029	-12.029	0.000	0.000	0.000	0.000
278	A	284	LYS	1	0.875	0.922	24.421	11.522	11.522	0.000	0.000	0.000	0.000
279	A	285	ARG	1	0.936	0.958	25.797	11.814	11.814	0.000	0.000	0.000	0.000
280	A	286	GLY	0	0.054	0.042	26.624	-0.345	-0.345	0.000	0.000	0.000	0.000
281	A	287	LEU	0	-0.081	-0.049	23.210	0.204	0.204	0.000	0.000	0.000	0.000
282	A	288	ALA	0	0.016	-0.002	24.171	-0.312	-0.312	0.000	0.000	0.000	0.000
283	A	289	LEU	0	-0.018	-0.014	18.776	-0.207	-0.207	0.000	0.000	0.000	0.000
284	A	290	ASP	-1	-0.742	-0.869	15.329	-18.781	-18.781	0.000	0.000	0.000	0.000
285	A	291	GLY	0	0.042	0.007	15.097	-0.881	-0.881	0.000	0.000	0.000	0.000
286	A	292	LYS	1	0.747	0.868	15.683	16.964	16.964	0.000	0.000	0.000	0.000
287	A	293	LEU	0	0.070	0.045	15.783	-0.928	-0.928	0.000	0.000	0.000	0.000
288	A	294	LYS	1	0.850	0.920	15.138	16.256	16.256	0.000	0.000	0.000	0.000
289	A	295	HIS	0	0.000	0.006	11.236	-0.573	-0.573	0.000	0.000	0.000	0.000
290	A	296	GLU	-1	-0.866	-0.940	9.155	-25.711	-25.711	0.000	0.000	0.000	0.000
291	A	297	ASP	-1	-0.844	-0.917	8.297	-29.405	-29.405	0.000	0.000	0.000	0.000
292	A	298	THR	0	-0.068	-0.035	10.379	0.449	0.449	0.000	0.000	0.000	0.000
293	A	299	ASN	0	-0.033	-0.019	13.046	0.348	0.348	0.000	0.000	0.000	0.000
294	A	300	LEU	0	0.007	-0.001	16.382	0.497	0.497	0.000	0.000	0.000	0.000
295	A	301	ALA	0	-0.018	0.002	19.439	-0.419	-0.419	0.000	0.000	0.000	0.000
296	A	302	SER	0	0.054	0.049	20.075	0.127	0.127	0.000	0.000	0.000	0.000
297	A	303	SER	0	-0.007	-0.023	21.841	0.224	0.224	0.000	0.000	0.000	0.000
298	A	304	THR	0	-0.016	-0.005	24.985	-0.256	-0.256	0.000	0.000	0.000	0.000
299	A	305	LEU	0	-0.005	0.000	25.266	0.383	0.383	0.000	0.000	0.000	0.000
300	A	306	LEU	0	-0.046	-0.032	28.330	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	307	ARG	1	0.910	0.971	26.275	11.169	11.169	0.000	0.000	0.000	0.000
302	A	308	GLU	-1	-0.852	-0.937	33.356	-8.676	-8.676	0.000	0.000	0.000	0.000
303	A	309	GLY	0	-0.034	-0.014	37.165	0.011	0.011	0.000	0.000	0.000	0.000
304	A	310	ALA	0	-0.023	0.006	33.320	0.030	0.030	0.000	0.000	0.000	0.000
305	A	311	ASN	0	0.003	-0.007	34.746	-0.061	-0.061	0.000	0.000	0.000	0.000
306	A	312	ARG	1	0.972	0.967	33.317	8.679	8.679	0.000	0.000	0.000	0.000
307	A	313	GLU	-1	-0.888	-0.946	32.612	-8.600	-8.600	0.000	0.000	0.000	0.000
308	A	314	ILE	0	-0.055	-0.034	31.362	-0.256	-0.256	0.000	0.000	0.000	0.000
309	A	315	LEU	0	0.021	0.005	27.902	-0.359	-0.359	0.000	0.000	0.000	0.000
310	A	316	GLY	0	-0.035	-0.018	27.399	-0.474	-0.474	0.000	0.000	0.000	0.000
311	A	317	ILE	0	-0.025	-0.016	25.318	0.266	0.266	0.000	0.000	0.000	0.000
312	A	318	ILE	0	-0.053	-0.014	27.348	-0.274	-0.274	0.000	0.000	0.000	0.000
313	A	319	VAL	0	0.034	0.006	24.857	0.188	0.188	0.000	0.000	0.000	0.000
314	A	320	SER	0	-0.023	0.000	27.824	0.083	0.083	0.000	0.000	0.000	0.000
315	A	321	TYR	0	0.019	-0.021	23.163	0.008	0.008	0.000	0.000	0.000	0.000
316	A	322	LYS	1	0.865	0.923	29.617	8.739	8.739	0.000	0.000	0.000	0.000
317	A	323	VAL	0	0.050	0.038	31.233	-0.164	-0.164	0.000	0.000	0.000	0.000
318	A	324	LYS	1	0.783	0.889	33.512	8.110	8.110	0.000	0.000	0.000	0.000
319	A	325	VAL	0	0.049	0.027	36.689	-0.131	-0.131	0.000	0.000	0.000	0.000
320	A	326	LYS	1	0.775	0.869	39.169	7.373	7.373	0.000	0.000	0.000	0.000
321	A	327	LEU	0	0.052	0.037	41.951	-0.042	-0.042	0.000	0.000	0.000	0.000
322	A	328	VAL	0	-0.009	-0.010	44.018	0.087	0.087	0.000	0.000	0.000	0.000
323	A	329	VAL	0	0.013	0.005	46.740	0.050	0.050	0.000	0.000	0.000	0.000
324	A	330	SER	0	-0.015	-0.001	50.437	0.020	0.020	0.000	0.000	0.000	0.000
325	A	331	ARG	1	0.857	0.929	53.216	5.562	5.562	0.000	0.000	0.000	0.000
326	A	332	GLY	0	0.012	-0.011	55.513	0.022	0.022	0.000	0.000	0.000	0.000
327	A	333	GLY	0	0.005	-0.012	58.867	0.080	0.080	0.000	0.000	0.000	0.000
328	A	334	LEU	0	-0.023	-0.011	60.835	0.053	0.053	0.000	0.000	0.000	0.000
329	A	335	LEU	0	-0.022	-0.005	60.808	0.062	0.062	0.000	0.000	0.000	0.000
330	A	336	GLY	0	0.014	0.011	62.653	0.021	0.021	0.000	0.000	0.000	0.000
331	A	337	ASP	-1	-0.816	-0.887	58.010	-5.540	-5.540	0.000	0.000	0.000	0.000
332	A	338	LEU	0	0.059	0.042	57.265	-0.040	-0.040	0.000	0.000	0.000	0.000
333	A	339	ALA	0	0.011	0.009	52.419	-0.030	-0.030	0.000	0.000	0.000	0.000
334	A	340	SER	0	-0.034	-0.043	49.899	0.039	0.039	0.000	0.000	0.000	0.000
335	A	341	SER	0	-0.013	0.007	50.606	-0.033	-0.033	0.000	0.000	0.000	0.000
336	A	342	ASP	-1	-0.780	-0.886	45.960	-6.954	-6.954	0.000	0.000	0.000	0.000
337	A	343	VAL	0	-0.012	0.001	46.874	0.064	0.064	0.000	0.000	0.000	0.000
338	A	344	ALA	0	-0.015	-0.020	42.010	-0.127	-0.127	0.000	0.000	0.000	0.000
339	A	345	VAL	0	0.061	0.051	40.459	0.126	0.126	0.000	0.000	0.000	0.000
340	A	346	GLU	-1	-0.853	-0.917	37.469	-8.298	-8.298	0.000	0.000	0.000	0.000
341	A	347	LEU	0	0.026	0.028	35.411	0.133	0.133	0.000	0.000	0.000	0.000
342	A	348	PRO	0	-0.001	-0.006	33.336	-0.264	-0.264	0.000	0.000	0.000	0.000
343	A	349	PHE	0	0.027	0.024	26.062	0.067	0.067	0.000	0.000	0.000	0.000
344	A	350	THR	0	-0.070	-0.035	26.782	-0.119	-0.119	0.000	0.000	0.000	0.000
345	A	351	LEU	0	0.000	0.019	21.627	-0.096	-0.096	0.000	0.000	0.000	0.000
346	A	352	MET	0	-0.038	-0.025	21.057	-0.075	-0.075	0.000	0.000	0.000	0.000
347	A	353	HIS	0	0.025	0.003	12.394	-1.088	-1.088	0.000	0.000	0.000	0.000
348	A	354	PRO	0	0.006	-0.001	14.913	0.620	0.620	0.000	0.000	0.000	0.000
349	A	355	LYS	1	0.953	0.992	15.886	14.503	14.503	0.000	0.000	0.000	0.000
350	A	356	PRO	0	-0.020	0.000	11.508	-1.066	-1.066	0.000	0.000	0.000	0.000
351	A	385	ASP	-1	-0.832	-0.902	7.080	-22.567	-22.567	0.000	0.000	0.000	0.000
352	A	386	ILE	0	-0.002	-0.009	3.925	-1.592	-1.426	-0.001	-0.022	-0.143	0.000
353	A	387	VAL	0	0.025	0.021	2.816	1.193	2.390	0.184	-0.365	-1.016	0.000
354	A	388	PHE	0	0.000	-0.013	2.508	-8.646	-6.763	1.732	-1.848	-1.766	-0.020
355	A	389	GLU	-1	-0.803	-0.892	1.822	-100.435	-103.083	19.846	-8.443	-8.754	-0.095
356	A	390	ASP	-1	-0.856	-0.922	4.824	-26.907	-26.837	-0.001	-0.006	-0.063	0.000
357	A	391	PHE	0	0.021	0.010	6.469	-5.144	-5.144	0.000	0.000	0.000	0.000
358	A	392	ALA	0	-0.059	-0.042	8.059	-0.699	-0.699	0.000	0.000	0.000	0.000
359	A	393	ARG	1	0.817	0.911	7.270	26.893	26.893	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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