FMO DATABASE

FMODB ID: GNLY1

Calculation Name: 3RBN-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RBN

Chain ID: A

ChEMBL ID:

UniProt ID: P40692

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	267
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3741546.449794
FMO2-HF: Nuclear repulsion	3634302.876896
FMO2-HF: Total energy	-107243.572899
FMO2-MP2: Total energy	-107557.294294

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:9:ACE )

Summations of interaction energy for fragment #1(A:9:ACE )

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.
1.405	4.105	2.233	-2.402	-2.531	-0.017

Interaction energy analysis for fragmet #1(A:9:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.010

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	11	ARG	1	0.849	0.917	3.833	1.719	2.514	-0.005	-0.378	-0.412	-0.001
4	A	12	GLU	-1	-0.273	-0.459	6.244	-0.051	-0.051	0.000	0.000	0.000	0.000
5	A	13	ASN	0	0.081	0.122	8.279	-0.015	-0.015	0.000	0.000	0.000	0.000
6	A	14	LEU	0	-0.146	-0.056	10.053	0.066	0.066	0.000	0.000	0.000	0.000
7	A	15	TYR	0	0.032	0.000	12.039	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	16	PHE	0	0.351	0.314	12.498	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	17	DGN	0	-0.024	0.126	5.402	0.333	0.333	0.000	0.000	0.000	0.000
10	A	18	GLY	0	0.175	-0.349	6.768	1.343	1.343	0.000	0.000	0.000	0.000
11	A	19	DSN	0	-0.202	-0.208	8.285	-1.140	-1.140	0.000	0.000	0.000	0.000
12	A	20	ARG	1	0.267	0.185	20.584	0.042	0.042	0.000	0.000	0.000	0.000
13	A	21	LYS	1	0.859	0.960	15.163	-0.106	-0.106	0.000	0.000	0.000	0.000
14	A	22	GLH	0	0.097	0.071	15.366	0.045	0.045	0.000	0.000	0.000	0.000
15	A	23	MET	0	-0.118	-0.066	17.579	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	24	THR	0	0.051	0.037	18.101	0.005	0.005	0.000	0.000	0.000	0.000
17	A	25	ALA	0	0.040	0.001	19.894	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.030	-0.001	22.479	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	27	CYS	0	-0.107	-0.056	23.606	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	28	THR	0	0.024	0.029	21.167	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	29	PRO	0	-0.009	-0.020	20.723	0.008	0.008	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.770	0.893	12.847	-0.211	-0.211	0.000	0.000	0.000	0.000
23	A	31	ARG	1	0.860	0.912	15.381	-0.171	-0.171	0.000	0.000	0.000	0.000
24	A	32	ARG	1	0.810	0.910	10.517	-0.247	-0.247	0.000	0.000	0.000	0.000
25	A	33	ILE	0	-0.183	0.133	6.288	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	34	ILE	0	0.017	0.224	7.310	0.116	0.116	0.000	0.000	0.000	0.000
27	A	35	ASN	0	0.010	-0.024	2.827	0.971	2.263	0.583	-0.664	-1.212	-0.004
28	A	36	LEU	0	-0.032	0.008	2.621	-1.213	-0.693	1.655	-1.343	-0.831	-0.012
29	A	37	THR	0	-0.011	-0.004	4.650	0.014	0.107	0.000	-0.017	-0.076	0.000
30	A	38	SER	0	0.000	-0.022	6.489	0.265	0.265	0.000	0.000	0.000	0.000
31	A	39	VAL	0	0.079	0.033	8.980	0.065	0.065	0.000	0.000	0.000	0.000
32	A	40	LEU	0	-0.039	-0.012	4.866	0.016	0.016	0.000	0.000	0.000	0.000
33	A	41	SER	0	-0.019	-0.006	9.155	0.049	0.049	0.000	0.000	0.000	0.000
34	A	42	LEU	0	0.022	0.014	11.566	0.046	0.046	0.000	0.000	0.000	0.000
35	A	43	GLN	0	-0.069	-0.042	11.089	0.040	0.040	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.914	-0.957	12.959	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	45	GLU	-1	-0.813	-0.890	14.757	-0.185	-0.185	0.000	0.000	0.000	0.000
38	A	46	ILE	0	-0.053	-0.019	16.931	0.020	0.020	0.000	0.000	0.000	0.000
39	A	47	ASN	0	-0.082	-0.042	17.261	0.029	0.029	0.000	0.000	0.000	0.000
40	A	48	GLU	-1	-0.922	-0.961	17.462	-0.140	-0.140	0.000	0.000	0.000	0.000
41	A	49	GLN	0	-0.045	-0.030	20.567	0.017	0.017	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.030	0.036	22.593	0.007	0.007	0.000	0.000	0.000	0.000
43	A	51	HIS	0	-0.017	-0.010	24.225	0.000	0.000	0.000	0.000	0.000	0.000
44	A	52	GLU	-1	-0.807	-0.927	25.880	0.004	0.004	0.000	0.000	0.000	0.000
45	A	53	VAL	0	-0.028	-0.013	28.712	0.004	0.004	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.017	0.002	30.597	0.003	0.003	0.000	0.000	0.000	0.000
47	A	55	ARG	1	0.920	0.969	23.839	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	56	GLU	-1	-0.882	-0.919	29.636	0.015	0.015	0.000	0.000	0.000	0.000
49	A	57	MET	0	-0.056	-0.021	32.293	0.003	0.003	0.000	0.000	0.000	0.000
50	A	58	LEU	0	0.033	-0.001	30.047	0.001	0.001	0.000	0.000	0.000	0.000
51	A	59	HIS	0	-0.059	-0.011	30.039	0.003	0.003	0.000	0.000	0.000	0.000
52	A	60	ASN	0	-0.075	-0.048	32.254	0.004	0.004	0.000	0.000	0.000	0.000
53	A	61	HIS	0	-0.099	-0.048	34.603	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.004	0.006	37.722	0.003	0.003	0.000	0.000	0.000	0.000
55	A	63	PHE	0	0.018	0.002	38.117	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	64	VAL	0	-0.020	-0.004	41.068	0.000	0.000	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.027	-0.002	43.360	0.001	0.001	0.000	0.000	0.000	0.000
58	A	66	CYS	0	-0.044	-0.006	41.256	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.036	-0.015	43.180	0.000	0.000	0.000	0.000	0.000	0.000
60	A	68	ASN	0	-0.018	-0.024	42.658	0.000	0.000	0.000	0.000	0.000	0.000
61	A	69	PRO	0	0.059	0.022	39.558	0.000	0.000	0.000	0.000	0.000	0.000
62	A	70	GLN	0	-0.011	0.003	37.995	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	71	TRP	0	0.016	0.007	38.255	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.033	0.022	38.883	0.002	0.002	0.000	0.000	0.000	0.000
65	A	73	LEU	0	-0.013	0.001	40.753	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	74	ALA	0	0.024	0.015	39.109	0.002	0.002	0.000	0.000	0.000	0.000
67	A	75	GLN	0	-0.057	-0.044	41.124	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	76	HIS	0	0.077	0.039	37.262	0.000	0.000	0.000	0.000	0.000	0.000
69	A	77	GLN	0	0.004	0.017	39.960	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	78	THR	0	0.029	0.025	43.050	0.000	0.000	0.000	0.000	0.000	0.000
71	A	79	LYS	1	0.899	0.963	41.653	0.004	0.004	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.018	0.020	43.157	0.001	0.001	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.021	-0.013	39.445	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.001	0.004	41.152	0.002	0.002	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.004	-0.005	35.688	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	84	ASN	0	0.036	0.018	35.382	0.002	0.002	0.000	0.000	0.000	0.000
77	A	85	THR	0	0.052	0.037	34.462	0.000	0.000	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.028	-0.012	33.300	0.001	0.001	0.000	0.000	0.000	0.000
79	A	87	LYS	1	0.862	0.898	30.852	0.028	0.028	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.010	0.008	29.861	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	89	SER	0	-0.004	-0.011	28.841	0.001	0.001	0.000	0.000	0.000	0.000
82	A	90	GLU	-1	-0.783	-0.866	27.065	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	91	GLU	-1	-0.888	-0.935	23.745	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.013	-0.009	24.009	0.000	0.000	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.003	-0.024	23.534	0.005	0.005	0.000	0.000	0.000	0.000
86	A	94	TYR	0	0.036	0.019	18.505	0.006	0.006	0.000	0.000	0.000	0.000
87	A	95	GLN	0	-0.001	-0.027	19.389	0.007	0.007	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.005	0.000	18.398	0.007	0.007	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.048	-0.015	18.216	0.017	0.017	0.000	0.000	0.000	0.000
90	A	98	ILE	0	0.026	0.027	14.071	0.011	0.011	0.000	0.000	0.000	0.000
91	A	99	TYR	0	-0.036	-0.019	13.668	0.014	0.014	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.811	-0.903	14.147	0.147	0.147	0.000	0.000	0.000	0.000
93	A	101	PHE	0	0.045	0.035	10.373	0.022	0.022	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.008	0.010	12.145	0.057	0.057	0.000	0.000	0.000	0.000
95	A	103	ASN	0	-0.080	-0.055	12.079	0.057	0.057	0.000	0.000	0.000	0.000
96	A	104	PHE	0	0.041	0.047	16.001	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	105	GLY	0	0.027	0.030	19.473	0.012	0.012	0.000	0.000	0.000	0.000
98	A	106	VAL	0	-0.007	-0.009	22.708	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.022	-0.009	25.072	0.000	0.000	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.791	0.865	26.294	-0.057	-0.057	0.000	0.000	0.000	0.000
101	A	109	LEU	0	-0.008	-0.006	30.418	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	110	SER	0	-0.037	-0.025	33.136	0.001	0.001	0.000	0.000	0.000	0.000
103	A	111	GLU	-1	-0.930	-0.970	36.572	0.021	0.021	0.000	0.000	0.000	0.000
104	A	112	PRO	0	-0.024	-0.005	34.079	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	113	ALA	0	0.009	0.007	34.003	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	114	PRO	0	0.040	0.034	34.050	0.000	0.000	0.000	0.000	0.000	0.000
107	A	115	LEU	0	0.011	-0.020	29.199	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	116	PHE	0	-0.016	-0.007	33.782	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	117	ASP	-1	-0.838	-0.935	36.938	0.001	0.001	0.000	0.000	0.000	0.000
110	A	118	LEU	0	-0.051	-0.019	33.196	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	119	ALA	0	0.031	0.011	34.686	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	120	MET	0	0.009	0.014	36.295	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.001	0.001	39.175	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	122	ALA	0	-0.026	-0.009	36.348	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	123	LEU	0	-0.005	0.000	37.566	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.901	-0.925	40.137	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	125	SER	0	-0.074	-0.029	40.096	0.001	0.001	0.000	0.000	0.000	0.000
118	A	126	PRO	0	0.002	-0.008	41.358	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	127	GLU	-1	-0.949	-0.991	37.287	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	128	SER	0	-0.058	-0.035	36.820	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	129	GLY	0	-0.033	-0.010	37.362	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	130	TRP	0	-0.034	0.002	39.683	0.000	0.000	0.000	0.000	0.000	0.000
123	A	131	THR	0	-0.068	-0.049	41.220	0.001	0.001	0.000	0.000	0.000	0.000
124	A	132	GLU	-1	-0.948	-0.992	44.224	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.994	-1.002	45.199	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.862	-0.906	40.419	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	135	GLY	0	-0.031	-0.018	41.312	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	136	PRO	0	-0.039	-0.018	43.090	0.001	0.001	0.000	0.000	0.000	0.000
129	A	137	LYS	1	0.906	0.947	41.443	0.012	0.012	0.000	0.000	0.000	0.000
130	A	138	GLU	-1	-0.848	-0.940	40.354	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	139	GLY	0	0.027	0.016	40.046	0.000	0.000	0.000	0.000	0.000	0.000
132	A	140	LEU	0	-0.015	-0.008	37.154	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	141	ALA	0	-0.003	-0.013	35.897	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.945	-0.985	35.476	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	143	TYR	0	-0.043	-0.014	30.119	0.000	0.000	0.000	0.000	0.000	0.000
136	A	144	ILE	0	0.025	0.015	30.963	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	145	VAL	0	0.012	0.019	30.399	0.001	0.001	0.000	0.000	0.000	0.000
138	A	146	GLU	-1	-0.909	-0.965	30.334	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	147	PHE	0	-0.028	-0.014	24.613	0.000	0.000	0.000	0.000	0.000	0.000
140	A	148	LEU	0	0.027	-0.004	25.965	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	149	LYS	1	0.921	0.962	25.536	0.001	0.001	0.000	0.000	0.000	0.000
142	A	150	LYS	1	0.805	0.915	24.558	0.017	0.017	0.000	0.000	0.000	0.000
143	A	151	LYS	1	0.890	0.969	20.556	0.060	0.060	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.033	0.026	21.160	0.004	0.004	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.928	-0.957	18.591	0.051	0.051	0.000	0.000	0.000	0.000
146	A	154	MET	0	-0.016	0.001	15.523	0.014	0.014	0.000	0.000	0.000	0.000
147	A	155	LEU	0	0.021	0.003	17.276	0.008	0.008	0.000	0.000	0.000	0.000
148	A	156	ALA	0	0.023	0.019	19.782	0.008	0.008	0.000	0.000	0.000	0.000
149	A	157	ASP	-1	-0.824	-0.890	14.323	0.173	0.173	0.000	0.000	0.000	0.000
150	A	158	TYR	0	-0.105	-0.107	10.828	0.051	0.051	0.000	0.000	0.000	0.000
151	A	159	PHE	0	0.014	-0.013	15.434	0.003	0.003	0.000	0.000	0.000	0.000
152	A	160	SER	0	-0.033	-0.003	18.729	0.002	0.002	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.036	-0.012	21.118	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.852	-0.906	23.237	0.065	0.065	0.000	0.000	0.000	0.000
155	A	163	ILE	0	0.010	0.000	25.119	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	164	ASP	-1	-0.816	-0.900	26.771	0.026	0.026	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.890	-0.972	29.203	0.029	0.029	0.000	0.000	0.000	0.000
158	A	166	GLU	-1	-1.015	-1.012	30.477	0.014	0.014	0.000	0.000	0.000	0.000
159	A	167	GLY	0	-0.074	-0.027	31.085	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.022	0.004	32.117	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	169	LEU	0	-0.012	0.005	27.796	0.003	0.003	0.000	0.000	0.000	0.000
162	A	170	ILE	0	0.049	-0.002	27.754	0.001	0.001	0.000	0.000	0.000	0.000
163	A	171	GLY	0	-0.045	-0.027	27.139	0.004	0.004	0.000	0.000	0.000	0.000
164	A	172	LEU	0	0.010	0.023	25.772	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	173	PRO	0	0.095	0.067	21.679	0.009	0.009	0.000	0.000	0.000	0.000
166	A	174	LEU	0	-0.035	0.003	23.674	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.039	-0.012	21.635	0.008	0.008	0.000	0.000	0.000	0.000
168	A	176	ILE	0	-0.009	-0.020	23.819	0.004	0.004	0.000	0.000	0.000	0.000
169	A	177	ASP	-1	-0.901	-0.960	26.602	0.051	0.051	0.000	0.000	0.000	0.000
170	A	178	ASN	0	-0.064	-0.035	29.064	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	179	TYR	0	-0.058	-0.077	29.500	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	180	VAL	0	-0.011	-0.005	30.656	0.003	0.003	0.000	0.000	0.000	0.000
173	A	181	PRO	0	-0.006	0.015	29.575	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	182	PRO	0	0.003	-0.015	32.200	0.001	0.001	0.000	0.000	0.000	0.000
175	A	183	LEU	0	0.034	0.009	33.137	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	184	GLU	-1	-0.902	-0.946	35.647	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	GLY	0	-0.044	-0.021	34.503	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	186	LEU	0	-0.030	-0.010	30.931	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	187	PRO	0	0.015	0.012	32.757	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	188	ILE	0	0.039	0.019	33.458	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	189	PHE	0	-0.019	-0.002	25.163	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	190	ILE	0	0.027	0.012	29.041	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	191	LEU	0	0.024	0.008	29.938	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	192	ARG	1	0.835	0.862	29.189	0.033	0.033	0.000	0.000	0.000	0.000
185	A	193	LEU	0	-0.025	0.009	23.682	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	194	ALA	0	-0.047	-0.036	25.764	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	195	THR	0	-0.056	-0.024	27.718	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	196	GLU	-1	-0.943	-0.990	28.030	-0.052	-0.052	0.000	0.000	0.000	0.000
189	A	197	VAL	0	-0.057	-0.003	21.657	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	198	ASN	0	0.016	0.009	21.162	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	199	TRP	0	0.024	-0.032	19.846	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	200	ASP	-1	-0.955	-0.955	19.655	-0.119	-0.119	0.000	0.000	0.000	0.000
193	A	201	GLU	-1	-0.897	-0.967	14.859	-0.352	-0.352	0.000	0.000	0.000	0.000
194	A	202	GLU	-1	-0.763	-0.845	9.447	-0.614	-0.614	0.000	0.000	0.000	0.000
195	A	203	LYS	1	0.833	0.885	13.038	0.311	0.311	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.873	-0.930	14.236	-0.103	-0.103	0.000	0.000	0.000	0.000
197	A	205	CYS	0	-0.034	0.035	16.441	0.034	0.034	0.000	0.000	0.000	0.000
198	A	206	PHE	0	-0.019	-0.037	10.866	0.034	0.034	0.000	0.000	0.000	0.000
199	A	207	GLU	-1	-0.885	-0.930	16.165	-0.111	-0.111	0.000	0.000	0.000	0.000
200	A	208	SER	0	0.024	-0.014	18.166	0.025	0.025	0.000	0.000	0.000	0.000
201	A	209	LEU	0	0.013	0.010	19.037	0.015	0.015	0.000	0.000	0.000	0.000
202	A	210	SER	0	-0.028	-0.035	17.879	0.021	0.021	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.865	0.932	20.559	0.054	0.054	0.000	0.000	0.000	0.000
204	A	212	GLU	-1	-0.713	-0.833	23.444	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	213	CYS	0	-0.019	-0.005	22.976	0.010	0.010	0.000	0.000	0.000	0.000
206	A	214	ALA	0	-0.033	-0.013	23.752	0.007	0.007	0.000	0.000	0.000	0.000
207	A	215	MET	0	-0.053	-0.027	25.527	0.002	0.002	0.000	0.000	0.000	0.000
208	A	216	PHE	0	-0.043	-0.013	27.877	0.003	0.003	0.000	0.000	0.000	0.000
209	A	217	TYR	0	0.029	-0.040	26.348	0.003	0.003	0.000	0.000	0.000	0.000
210	A	218	SER	0	-0.085	0.024	29.202	0.003	0.003	0.000	0.000	0.000	0.000
211	A	219	ILE	0	0.028	0.020	30.841	0.001	0.001	0.000	0.000	0.000	0.000
212	A	220	ARG	1	0.951	0.990	32.608	0.009	0.009	0.000	0.000	0.000	0.000
213	A	221	LYS	1	0.952	0.955	36.626	0.011	0.011	0.000	0.000	0.000	0.000
214	A	222	GLN	0	0.022	0.010	37.382	0.002	0.002	0.000	0.000	0.000	0.000
215	A	223	TYR	0	0.014	0.022	35.979	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	224	ILE	0	-0.019	-0.003	37.100	0.002	0.002	0.000	0.000	0.000	0.000
217	A	225	SER	0	0.026	0.017	41.039	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	226	GLU	-1	-0.869	-0.969	44.121	0.004	0.004	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.957	-0.966	45.511	0.006	0.006	0.000	0.000	0.000	0.000
220	A	228	SER	0	-0.021	-0.003	40.385	0.001	0.001	0.000	0.000	0.000	0.000
221	A	229	THR	0	-0.005	-0.006	39.860	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	LEU	0	0.009	0.001	35.004	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	SER	0	0.022	0.020	34.982	0.002	0.002	0.000	0.000	0.000	0.000
224	A	232	NME	0	-0.013	0.013	36.486	0.000	0.000	0.000	0.000	0.000	0.000
225	A	242	ACE	0	0.004	0.000	48.690	0.000	0.000	0.000	0.000	0.000	0.000
226	A	243	ASN	0	0.018	-0.020	45.500	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	244	SER	0	0.026	0.019	42.519	0.000	0.000	0.000	0.000	0.000	0.000
228	A	245	TRP	0	0.072	0.047	39.870	0.001	0.001	0.000	0.000	0.000	0.000
229	A	246	LYS	1	0.921	0.963	39.603	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	247	TRP	0	0.015	0.018	37.880	0.000	0.000	0.000	0.000	0.000	0.000
231	A	248	THR	0	0.007	-0.004	35.320	0.002	0.002	0.000	0.000	0.000	0.000
232	A	249	VAL	0	0.003	-0.007	36.069	0.001	0.001	0.000	0.000	0.000	0.000
233	A	250	GLU	-1	-0.913	-0.952	36.017	0.013	0.013	0.000	0.000	0.000	0.000
234	A	251	HIS	0	-0.050	-0.037	36.834	0.001	0.001	0.000	0.000	0.000	0.000
235	A	252	ILE	0	-0.057	-0.015	31.972	0.003	0.003	0.000	0.000	0.000	0.000
236	A	253	VAL	0	0.017	0.006	31.314	0.002	0.002	0.000	0.000	0.000	0.000
237	A	254	TYR	0	0.037	-0.022	31.353	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	255	LYS	1	0.954	0.991	31.798	-0.037	-0.037	0.000	0.000	0.000	0.000
239	A	256	ALA	0	-0.011	-0.005	27.598	0.002	0.002	0.000	0.000	0.000	0.000
240	A	257	LEU	0	-0.004	-0.007	27.837	0.001	0.001	0.000	0.000	0.000	0.000
241	A	258	ARG	1	0.813	0.924	29.358	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	259	SER	0	-0.061	-0.042	26.427	0.001	0.001	0.000	0.000	0.000	0.000
243	A	260	HIS	0	-0.029	-0.017	23.264	0.005	0.005	0.000	0.000	0.000	0.000
244	A	261	ILE	0	0.008	0.018	23.161	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	262	LEU	0	-0.002	0.005	20.221	0.003	0.003	0.000	0.000	0.000	0.000
246	A	263	PRO	0	-0.026	0.012	24.094	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	264	PRO	0	0.079	0.028	24.905	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	265	LYS	1	0.890	0.924	25.266	0.049	0.049	0.000	0.000	0.000	0.000
249	A	266	HIS	1	0.911	0.972	26.952	0.045	0.045	0.000	0.000	0.000	0.000
250	A	267	PHE	0	-0.018	-0.004	28.941	0.002	0.002	0.000	0.000	0.000	0.000
251	A	268	THR	0	-0.117	-0.077	32.018	0.003	0.003	0.000	0.000	0.000	0.000
252	A	269	GLU	-1	-0.963	-0.978	34.093	-0.036	-0.036	0.000	0.000	0.000	0.000
253	A	270	ASP	-1	-0.794	-0.898	32.325	-0.029	-0.029	0.000	0.000	0.000	0.000
254	A	271	GLY	0	0.007	0.010	35.490	0.001	0.001	0.000	0.000	0.000	0.000
255	A	272	ASN	0	-0.055	-0.039	32.857	0.004	0.004	0.000	0.000	0.000	0.000
256	A	273	ILE	0	-0.010	0.007	32.625	0.003	0.003	0.000	0.000	0.000	0.000
257	A	274	LEU	0	0.014	0.015	36.908	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	275	GLN	0	-0.005	-0.003	40.545	0.002	0.002	0.000	0.000	0.000	0.000
259	A	276	LEU	0	-0.024	-0.017	42.678	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	277	ALA	0	-0.012	-0.004	46.026	0.000	0.000	0.000	0.000	0.000	0.000
261	A	278	ASN	0	-0.036	-0.027	46.435	0.001	0.001	0.000	0.000	0.000	0.000
262	A	279	LEU	0	0.020	0.012	48.337	0.000	0.000	0.000	0.000	0.000	0.000
263	A	280	PRO	0	-0.003	-0.021	49.638	0.001	0.001	0.000	0.000	0.000	0.000
264	A	281	ASP	-1	-0.950	-0.964	50.679	0.002	0.002	0.000	0.000	0.000	0.000
265	A	282	LEU	0	-0.020	-0.004	47.271	0.000	0.000	0.000	0.000	0.000	0.000
266	A	283	TYR	0	-0.072	-0.044	45.207	0.000	0.000	0.000	0.000	0.000	0.000
267	A	284	LYS	0	0.056	0.044	51.704	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ACE )