FMO DATABASE

FMODB ID: GNQ51

Calculation Name: 4IS4-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IS4

Chain ID: A

ChEMBL ID:

UniProt ID: O04998

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	342
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5101741.736466
FMO2-HF: Nuclear repulsion	4970862.217616
FMO2-HF: Total energy	-130879.518851
FMO2-MP2: Total energy	-131263.640484

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
0.00099999999999983	1.811	0.757	-1.126	-1.44	-0.003

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.011

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	2	SER	0	0.052	0.028	3.815	0.451	1.621	-0.007	-0.556	-0.608	-0.001
4	A	3	LEU	0	0.001	0.003	2.523	-0.331	0.219	0.764	-0.550	-0.763	-0.002
5	A	4	LEU	0	0.016	0.008	4.289	0.032	0.122	0.000	-0.020	-0.069	0.000
6	A	5	SER	0	0.033	0.002	6.063	0.242	0.242	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.919	-0.949	7.978	0.069	0.069	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.063	-0.038	7.987	0.064	0.064	0.000	0.000	0.000	0.000
9	A	8	ILE	0	-0.045	-0.022	10.207	0.031	0.031	0.000	0.000	0.000	0.000
10	A	9	ASN	0	-0.029	-0.011	12.276	0.044	0.044	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.009	0.013	13.356	0.041	0.041	0.000	0.000	0.000	0.000
12	A	11	ASN	0	0.031	0.017	15.634	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.031	-0.005	18.706	0.016	0.016	0.000	0.000	0.000	0.000
14	A	13	SER	0	-0.030	-0.007	21.147	0.010	0.010	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.958	-0.976	20.403	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.079	-0.041	20.710	0.011	0.011	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.088	-0.037	23.087	0.003	0.003	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.872	-0.936	25.926	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.928	0.962	25.611	0.021	0.021	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.014	0.011	25.329	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	20	ILE	0	-0.031	-0.024	20.566	0.001	0.001	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.008	-0.006	24.657	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.756	-0.872	22.649	-0.145	-0.145	0.000	0.000	0.000	0.000
24	A	23	TYR	0	-0.052	-0.052	26.120	0.005	0.005	0.000	0.000	0.000	0.000
25	A	24	ILE	0	0.023	0.000	27.445	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	25	TRP	0	-0.040	-0.022	29.387	0.005	0.005	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.049	0.032	32.080	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.002	0.009	33.740	0.005	0.005	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.002	-0.015	34.745	0.003	0.003	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.094	-0.061	35.004	0.003	0.003	0.000	0.000	0.000	0.000
31	A	30	GLY	0	-0.032	-0.015	37.310	0.002	0.002	0.000	0.000	0.000	0.000
32	A	31	MET	0	-0.010	-0.012	33.462	0.001	0.001	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.777	-0.851	31.097	-0.089	-0.089	0.000	0.000	0.000	0.000
34	A	33	LEU	0	0.031	0.021	28.952	0.005	0.005	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.860	0.934	27.920	0.088	0.088	0.000	0.000	0.000	0.000
36	A	35	SER	0	-0.003	-0.013	24.589	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.878	0.967	24.494	0.067	0.067	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.024	0.015	22.724	0.006	0.006	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.886	0.956	24.831	0.059	0.059	0.000	0.000	0.000	0.000
40	A	39	THR	0	-0.011	-0.003	24.762	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.046	-0.025	26.561	0.006	0.006	0.000	0.000	0.000	0.000
42	A	41	PRO	0	0.001	-0.013	28.913	0.000	0.000	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.061	0.037	30.725	0.003	0.003	0.000	0.000	0.000	0.000
44	A	43	PRO	0	-0.003	-0.004	30.183	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.011	-0.002	31.583	0.004	0.004	0.000	0.000	0.000	0.000
46	A	45	SER	0	-0.004	-0.003	33.019	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.800	-0.898	35.627	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.050	0.013	36.566	0.000	0.000	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.054	-0.032	37.619	0.001	0.001	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.871	0.935	38.409	0.032	0.032	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.020	0.011	32.791	0.000	0.000	0.000	0.000	0.000	0.000
52	A	51	PRO	0	-0.028	0.005	34.057	0.002	0.002	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.990	1.000	35.577	0.033	0.033	0.000	0.000	0.000	0.000
54	A	53	TRP	0	-0.050	-0.029	27.134	0.001	0.001	0.000	0.000	0.000	0.000
55	A	54	ASN	0	0.016	0.020	33.757	0.000	0.000	0.000	0.000	0.000	0.000
56	A	55	TYR	0	-0.035	-0.048	32.088	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.747	-0.866	32.884	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.061	0.015	34.243	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.076	-0.039	36.598	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	59	SER	0	-0.014	-0.003	31.567	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.089	-0.059	31.626	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.033	-0.018	34.041	0.002	0.002	0.000	0.000	0.000	0.000
63	A	62	GLN	0	0.011	0.008	36.118	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.014	0.018	39.262	0.002	0.002	0.000	0.000	0.000	0.000
65	A	64	PRO	0	-0.032	0.000	40.823	0.000	0.000	0.000	0.000	0.000	0.000
66	A	65	GLY	0	-0.015	-0.006	43.045	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	GLN	0	0.004	-0.011	43.710	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.921	-0.955	42.591	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.001	-0.004	37.767	0.000	0.000	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.929	-0.954	37.890	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.008	0.007	37.195	0.002	0.002	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.026	-0.015	37.229	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.047	-0.031	32.304	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	73	TYR	0	-0.017	-0.033	36.636	0.003	0.003	0.000	0.000	0.000	0.000
75	A	74	PRO	0	0.026	0.005	35.070	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	75	GLN	0	-0.088	-0.043	36.356	0.005	0.005	0.000	0.000	0.000	0.000
77	A	76	ALA	0	-0.013	0.001	35.448	0.002	0.002	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.047	-0.011	31.577	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	78	PHE	0	0.025	0.019	29.978	0.002	0.002	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.890	0.959	27.036	0.081	0.081	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.796	-0.911	22.374	-0.161	-0.161	0.000	0.000	0.000	0.000
82	A	81	PRO	0	-0.016	-0.005	22.853	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.053	-0.018	18.379	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.864	0.925	18.064	0.148	0.148	0.000	0.000	0.000	0.000
85	A	84	GLN	0	-0.012	0.004	19.410	0.027	0.027	0.000	0.000	0.000	0.000
86	A	85	GLY	0	0.040	0.018	21.790	0.009	0.009	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.045	-0.037	23.854	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	87	ASN	0	-0.005	0.008	21.707	0.012	0.012	0.000	0.000	0.000	0.000
89	A	88	ILE	0	0.000	0.006	25.019	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.007	-0.006	24.641	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	90	VAL	0	0.010	-0.009	28.069	0.008	0.008	0.000	0.000	0.000	0.000
92	A	91	ILE	0	0.040	0.032	31.203	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	92	CYS	0	-0.044	-0.023	32.971	0.007	0.007	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.757	-0.865	35.487	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.004	-0.006	36.367	0.001	0.001	0.000	0.000	0.000	0.000
96	A	95	TYR	0	-0.064	-0.048	39.302	0.003	0.003	0.000	0.000	0.000	0.000
97	A	96	THR	0	0.040	0.015	41.409	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	PRO	0	0.041	0.008	42.205	0.000	0.000	0.000	0.000	0.000	0.000
99	A	98	ALA	0	-0.045	-0.017	44.135	0.001	0.001	0.000	0.000	0.000	0.000
100	A	99	GLY	0	-0.008	0.005	45.897	0.001	0.001	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.952	-0.971	46.876	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	101	PRO	0	-0.027	0.001	44.274	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.016	0.003	39.892	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	PRO	0	0.035	0.010	43.812	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.009	-0.015	39.864	0.000	0.000	0.000	0.000	0.000	0.000
106	A	105	ASN	0	-0.055	0.003	40.647	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.949	0.965	41.522	0.051	0.051	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.850	0.914	39.595	0.053	0.053	0.000	0.000	0.000	0.000
109	A	108	TYR	0	0.039	0.021	42.802	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	ASN	0	0.010	-0.010	45.590	0.003	0.003	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.038	0.022	44.924	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.001	-0.010	45.010	0.001	0.001	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.912	0.956	46.919	0.033	0.033	0.000	0.000	0.000	0.000
114	A	113	ILE	0	0.002	0.006	50.146	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	PHE	0	-0.013	-0.028	45.757	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	SER	0	-0.030	-0.009	49.002	0.001	0.001	0.000	0.000	0.000	0.000
117	A	116	HIS	0	-0.028	0.013	51.273	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	PRO	0	0.020	-0.007	54.553	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	118	ASP	-1	-0.868	-0.943	56.823	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.048	-0.008	51.629	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.001	-0.010	52.075	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.037	-0.013	53.074	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.856	-0.931	54.656	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	123	VAL	0	-0.056	-0.028	49.684	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	124	PRO	0	0.022	0.032	49.050	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	125	TRP	0	-0.024	-0.031	46.671	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	TYR	0	0.001	-0.030	43.832	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.003	-0.005	42.237	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.033	-0.005	38.842	0.002	0.002	0.000	0.000	0.000	0.000
130	A	129	GLU	-1	-0.879	-0.934	38.747	-0.059	-0.059	0.000	0.000	0.000	0.000
131	A	130	GLN	0	-0.063	-0.039	33.770	0.002	0.002	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.758	-0.856	34.903	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	132	TYR	0	0.000	-0.015	28.289	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.004	-0.010	31.031	0.003	0.003	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.014	0.000	25.459	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.037	-0.023	26.814	0.007	0.007	0.000	0.000	0.000	0.000
137	A	136	GLN	0	-0.001	-0.004	23.208	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	137	LYS	1	0.960	0.978	19.180	0.235	0.235	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.902	-0.955	22.839	-0.149	-0.149	0.000	0.000	0.000	0.000
140	A	139	THR	0	-0.033	-0.018	24.490	0.013	0.013	0.000	0.000	0.000	0.000
141	A	140	ASN	0	-0.005	-0.001	27.297	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	TRP	0	0.017	0.016	29.085	0.009	0.009	0.000	0.000	0.000	0.000
143	A	142	PRO	0	0.026	0.011	28.805	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.007	-0.009	23.786	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	GLY	0	0.019	-0.021	27.686	0.007	0.007	0.000	0.000	0.000	0.000
146	A	145	TRP	0	-0.021	-0.003	29.741	0.009	0.009	0.000	0.000	0.000	0.000
147	A	146	PRO	0	0.023	0.019	32.249	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	147	ILE	0	-0.002	-0.014	33.477	0.002	0.002	0.000	0.000	0.000	0.000
149	A	148	GLY	0	-0.021	-0.007	35.244	0.002	0.002	0.000	0.000	0.000	0.000
150	A	149	GLY	0	-0.049	-0.013	37.430	0.003	0.003	0.000	0.000	0.000	0.000
151	A	150	TYR	0	0.005	-0.024	38.515	0.001	0.001	0.000	0.000	0.000	0.000
152	A	151	PRO	0	0.003	0.021	37.985	0.003	0.003	0.000	0.000	0.000	0.000
153	A	152	GLY	0	0.008	0.011	40.985	0.003	0.003	0.000	0.000	0.000	0.000
154	A	153	PRO	0	-0.020	-0.019	42.078	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	154	GLN	0	-0.048	-0.018	43.902	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	155	GLY	0	0.034	0.003	40.932	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	PRO	0	-0.037	-0.019	37.355	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	TYR	0	0.016	-0.003	34.044	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	TYR	0	0.025	0.035	35.623	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	159	CYS	0	-0.070	-0.025	36.123	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.038	0.047	35.465	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	ILE	0	-0.018	-0.032	32.381	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.015	-0.006	30.885	0.005	0.005	0.000	0.000	0.000	0.000
164	A	163	ALA	0	0.018	0.004	27.586	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.901	-0.941	28.816	-0.077	-0.077	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.829	0.918	31.478	0.070	0.070	0.000	0.000	0.000	0.000
167	A	166	ALA	0	-0.003	0.001	29.949	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	TYR	0	0.030	0.023	26.949	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.079	0.025	24.225	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	ARG	1	0.929	0.963	25.162	0.098	0.098	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.887	-0.923	20.396	-0.195	-0.195	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.005	-0.005	21.483	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	172	VAL	0	-0.006	-0.001	23.035	0.004	0.004	0.000	0.000	0.000	0.000
174	A	173	ASP	-1	-0.878	-0.954	25.021	-0.111	-0.111	0.000	0.000	0.000	0.000
175	A	174	ALA	0	-0.068	-0.029	21.397	0.005	0.005	0.000	0.000	0.000	0.000
176	A	175	HIS	0	-0.012	-0.019	23.300	0.004	0.004	0.000	0.000	0.000	0.000
177	A	176	TYR	0	0.035	0.026	25.694	0.009	0.009	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.961	0.964	25.182	0.114	0.114	0.000	0.000	0.000	0.000
179	A	178	ALA	0	0.000	0.010	23.547	0.006	0.006	0.000	0.000	0.000	0.000
180	A	179	CYS	0	0.006	-0.003	25.453	0.007	0.007	0.000	0.000	0.000	0.000
181	A	180	LEU	0	-0.006	0.006	28.924	0.007	0.007	0.000	0.000	0.000	0.000
182	A	181	TYR	0	-0.049	-0.022	24.540	0.007	0.007	0.000	0.000	0.000	0.000
183	A	182	ALA	0	-0.022	-0.017	27.459	0.005	0.005	0.000	0.000	0.000	0.000
184	A	183	GLY	0	-0.014	-0.004	28.840	0.005	0.005	0.000	0.000	0.000	0.000
185	A	184	ILE	0	-0.041	-0.017	30.272	0.004	0.004	0.000	0.000	0.000	0.000
186	A	185	ASN	0	-0.035	-0.015	33.604	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	186	ILE	0	-0.056	-0.020	31.100	0.002	0.002	0.000	0.000	0.000	0.000
188	A	187	SER	0	-0.031	-0.026	34.937	0.000	0.000	0.000	0.000	0.000	0.000
189	A	188	GLY	0	-0.019	-0.004	35.558	0.003	0.003	0.000	0.000	0.000	0.000
190	A	189	ILE	0	0.006	0.002	30.397	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	190	ASN	0	-0.054	-0.034	34.236	0.004	0.004	0.000	0.000	0.000	0.000
192	A	191	GLY	0	0.026	0.010	33.440	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.817	-0.939	34.269	-0.061	-0.061	0.000	0.000	0.000	0.000
194	A	193	VAL	0	-0.044	-0.028	36.339	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	MET	0	-0.079	-0.009	35.945	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	PRO	0	-0.001	0.003	32.181	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	196	GLY	0	0.035	0.009	29.520	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.020	-0.003	30.343	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	198	TRP	0	-0.057	-0.016	29.012	0.004	0.004	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.817	-0.903	32.867	-0.067	-0.067	0.000	0.000	0.000	0.000
201	A	200	PHE	0	-0.023	-0.011	31.333	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	201	GLN	0	-0.021	-0.007	34.310	0.002	0.002	0.000	0.000	0.000	0.000
203	A	202	VAL	0	-0.001	0.003	34.902	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	203	GLY	0	-0.011	0.014	37.563	0.003	0.003	0.000	0.000	0.000	0.000
205	A	204	PRO	0	-0.053	-0.039	40.548	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	SER	0	0.051	0.024	39.353	0.000	0.000	0.000	0.000	0.000	0.000
207	A	206	VAL	0	-0.012	-0.010	42.420	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.009	-0.004	44.185	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	208	ILE	0	-0.002	-0.002	42.266	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	209	SER	0	-0.010	-0.004	39.767	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.064	0.036	38.963	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	211	GLY	0	0.024	0.010	38.841	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	212	ASP	-1	-0.782	-0.842	36.635	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.832	-0.926	34.770	-0.068	-0.068	0.000	0.000	0.000	0.000
215	A	214	ILE	0	-0.004	0.012	33.903	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	215	TRP	0	0.011	-0.013	33.186	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	216	ALA	0	-0.007	0.006	30.651	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	217	ALA	0	0.020	0.004	29.305	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	218	ARG	1	0.816	0.905	29.098	0.072	0.072	0.000	0.000	0.000	0.000
220	A	219	TYR	0	-0.009	-0.020	23.966	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.005	-0.016	24.415	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	221	LEU	0	0.008	0.001	23.982	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	222	GLU	-1	-0.910	-0.952	24.070	-0.156	-0.156	0.000	0.000	0.000	0.000
224	A	223	ARG	1	0.917	0.957	18.438	0.201	0.201	0.000	0.000	0.000	0.000
225	A	224	ILE	0	-0.023	-0.010	19.696	-0.033	-0.033	0.000	0.000	0.000	0.000
226	A	225	THR	0	-0.009	-0.012	19.617	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.980	-0.976	17.627	-0.290	-0.290	0.000	0.000	0.000	0.000
228	A	227	ILE	0	-0.059	-0.024	14.364	-0.043	-0.043	0.000	0.000	0.000	0.000
229	A	228	ALA	0	-0.046	-0.025	15.176	-0.054	-0.054	0.000	0.000	0.000	0.000
230	A	229	GLY	0	-0.029	0.002	17.342	0.000	0.000	0.000	0.000	0.000	0.000
231	A	230	VAL	0	-0.058	-0.034	18.000	0.028	0.028	0.000	0.000	0.000	0.000
232	A	231	VAL	0	0.013	0.005	21.710	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	232	VAL	0	0.027	0.019	24.738	0.007	0.007	0.000	0.000	0.000	0.000
234	A	233	SER	0	0.005	0.009	27.369	0.006	0.006	0.000	0.000	0.000	0.000
235	A	234	PHE	0	0.060	0.012	29.704	0.001	0.001	0.000	0.000	0.000	0.000
236	A	235	ASP	-1	-0.896	-0.941	33.859	-0.067	-0.067	0.000	0.000	0.000	0.000
237	A	236	PRO	0	0.002	-0.001	36.347	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	237	LYS	1	0.861	0.935	38.778	0.061	0.061	0.000	0.000	0.000	0.000
239	A	238	PRO	0	-0.004	0.027	33.393	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	ILE	0	0.005	0.010	33.907	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	240	PRO	0	-0.058	-0.042	36.447	0.005	0.005	0.000	0.000	0.000	0.000
242	A	241	GLY	0	-0.003	0.001	39.649	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	242	ASP	-1	-0.935	-0.964	42.366	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	243	TRP	0	0.032	-0.012	34.420	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	244	ASN	0	-0.051	-0.028	40.379	0.003	0.003	0.000	0.000	0.000	0.000
246	A	245	GLY	0	0.057	0.049	39.655	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	246	ALA	0	-0.064	-0.040	40.130	0.004	0.004	0.000	0.000	0.000	0.000
248	A	247	GLY	0	-0.010	-0.032	40.801	0.002	0.002	0.000	0.000	0.000	0.000
249	A	248	ALA	0	-0.003	-0.002	39.430	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	249	HIS	0	-0.043	-0.004	41.050	0.004	0.004	0.000	0.000	0.000	0.000
251	A	250	THR	0	0.021	-0.005	42.938	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	251	ASN	0	-0.011	0.005	44.566	0.004	0.004	0.000	0.000	0.000	0.000
253	A	252	TYR	0	0.041	0.006	46.530	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	253	SER	0	0.040	0.028	49.291	0.002	0.002	0.000	0.000	0.000	0.000
255	A	254	THR	0	0.045	0.038	51.094	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	255	LYS	1	0.945	0.963	53.738	0.027	0.027	0.000	0.000	0.000	0.000
257	A	256	SER	0	0.022	0.009	54.868	0.001	0.001	0.000	0.000	0.000	0.000
258	A	257	MET	0	-0.103	-0.023	55.105	0.000	0.000	0.000	0.000	0.000	0.000
259	A	258	ARG	1	0.887	0.920	50.664	0.035	0.035	0.000	0.000	0.000	0.000
260	A	259	GLU	-1	-0.930	-0.953	55.144	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	260	ASN	0	0.020	-0.009	58.318	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	261	GLY	0	0.017	0.012	61.655	0.001	0.001	0.000	0.000	0.000	0.000
263	A	262	GLY	0	0.004	0.005	59.215	0.000	0.000	0.000	0.000	0.000	0.000
264	A	263	TYR	0	-0.025	-0.073	59.050	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.873	-0.949	60.716	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	265	ILE	0	-0.054	-0.031	59.014	0.000	0.000	0.000	0.000	0.000	0.000
267	A	266	ILE	0	0.011	0.007	55.689	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	267	LYS	1	0.894	0.960	58.703	0.023	0.023	0.000	0.000	0.000	0.000
269	A	268	LYS	1	0.994	1.005	61.287	0.023	0.023	0.000	0.000	0.000	0.000
270	A	269	ALA	0	0.006	0.009	56.893	0.000	0.000	0.000	0.000	0.000	0.000
271	A	270	ILE	0	0.019	0.001	56.399	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	271	GLU	-1	-0.963	-0.977	58.461	-0.024	-0.024	0.000	0.000	0.000	0.000
273	A	272	LYS	1	0.902	0.950	59.518	0.025	0.025	0.000	0.000	0.000	0.000
274	A	273	LEU	0	0.012	0.002	53.783	0.000	0.000	0.000	0.000	0.000	0.000
275	A	274	GLY	0	-0.026	-0.009	57.351	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	275	LEU	0	-0.071	-0.039	59.434	0.000	0.000	0.000	0.000	0.000	0.000
277	A	276	ARG	1	0.951	0.989	55.716	0.031	0.031	0.000	0.000	0.000	0.000
278	A	277	HIS	0	-0.037	-0.008	53.965	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	278	LYS	1	0.962	0.992	54.703	0.029	0.029	0.000	0.000	0.000	0.000
280	A	279	GLU	-1	-0.820	-0.927	54.590	-0.031	-0.031	0.000	0.000	0.000	0.000
281	A	280	HIS	0	-0.034	-0.002	51.434	0.000	0.000	0.000	0.000	0.000	0.000
282	A	281	ILE	0	-0.058	-0.017	50.311	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	282	ALA	0	-0.037	-0.016	49.819	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	283	ALA	0	0.000	0.005	48.745	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	284	TYR	0	-0.075	-0.032	46.044	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	285	NME	0	0.025	0.019	43.805	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	301	ACE	0	0.065	0.010	51.235	0.000	0.000	0.000	0.000	0.000	0.000
288	A	302	ASN	0	-0.023	-0.016	52.168	0.000	0.000	0.000	0.000	0.000	0.000
289	A	303	THR	0	-0.023	-0.005	55.587	0.002	0.002	0.000	0.000	0.000	0.000
290	A	304	PHE	0	-0.003	0.015	55.355	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	305	SER	0	0.020	-0.002	56.936	0.001	0.001	0.000	0.000	0.000	0.000
292	A	306	TRP	0	0.026	0.006	56.445	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	307	GLY	0	0.081	0.047	56.558	0.001	0.001	0.000	0.000	0.000	0.000
294	A	308	VAL	0	0.002	0.013	55.818	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	309	ALA	0	-0.019	-0.027	53.816	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	310	ASN	0	0.019	0.026	54.869	0.000	0.000	0.000	0.000	0.000	0.000
297	A	311	ARG	1	0.952	0.992	47.992	0.043	0.043	0.000	0.000	0.000	0.000
298	A	312	GLY	0	-0.024	-0.010	51.757	0.001	0.001	0.000	0.000	0.000	0.000
299	A	313	ALA	0	-0.007	-0.007	52.509	0.001	0.001	0.000	0.000	0.000	0.000
300	A	314	SER	0	-0.018	-0.014	52.267	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	315	VAL	0	0.020	0.008	51.749	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	316	ARG	1	0.885	0.946	49.644	0.041	0.041	0.000	0.000	0.000	0.000
303	A	317	VAL	0	0.025	0.015	52.580	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	318	GLY	0	0.054	0.030	52.715	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	319	ARG	1	0.952	0.945	53.522	0.033	0.033	0.000	0.000	0.000	0.000
306	A	320	ASP	-1	-0.859	-0.934	51.591	-0.033	-0.033	0.000	0.000	0.000	0.000
307	A	321	THR	0	0.038	0.030	53.547	0.001	0.001	0.000	0.000	0.000	0.000
308	A	322	GLU	-1	-0.894	-0.921	55.843	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.832	0.931	55.345	0.030	0.030	0.000	0.000	0.000	0.000
310	A	324	ASP	-1	-0.907	-0.949	55.666	-0.028	-0.028	0.000	0.000	0.000	0.000
311	A	325	GLY	0	-0.013	-0.002	59.144	0.001	0.001	0.000	0.000	0.000	0.000
312	A	326	LYS	1	0.833	0.930	56.887	0.027	0.027	0.000	0.000	0.000	0.000
313	A	327	GLY	0	0.022	0.014	53.671	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	328	TYR	0	-0.065	-0.033	48.050	0.000	0.000	0.000	0.000	0.000	0.000
315	A	329	PHE	0	-0.017	-0.014	51.718	0.001	0.001	0.000	0.000	0.000	0.000
316	A	330	GLU	-1	-0.798	-0.914	46.308	-0.047	-0.047	0.000	0.000	0.000	0.000
317	A	331	ASP	-1	-0.764	-0.876	48.455	-0.040	-0.040	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.887	0.932	46.989	0.044	0.044	0.000	0.000	0.000	0.000
319	A	333	ARG	1	0.788	0.862	47.473	0.038	0.038	0.000	0.000	0.000	0.000
320	A	334	PRO	0	-0.027	0.011	43.788	0.000	0.000	0.000	0.000	0.000	0.000
321	A	335	SER	0	0.045	0.027	41.629	0.000	0.000	0.000	0.000	0.000	0.000
322	A	336	SER	0	0.035	-0.010	37.196	0.001	0.001	0.000	0.000	0.000	0.000
323	A	337	ASN	0	0.006	0.014	37.238	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	338	MET	0	-0.017	0.028	38.204	0.000	0.000	0.000	0.000	0.000	0.000
325	A	339	ASP	-1	-0.759	-0.909	39.168	-0.065	-0.065	0.000	0.000	0.000	0.000
326	A	340	PRO	0	0.066	0.015	37.966	0.004	0.004	0.000	0.000	0.000	0.000
327	A	341	TYR	0	-0.024	-0.031	38.161	0.003	0.003	0.000	0.000	0.000	0.000
328	A	342	VAL	0	-0.003	0.018	43.047	0.003	0.003	0.000	0.000	0.000	0.000
329	A	343	VAL	0	0.028	0.013	44.288	0.002	0.002	0.000	0.000	0.000	0.000
330	A	344	THR	0	-0.022	-0.023	43.394	0.003	0.003	0.000	0.000	0.000	0.000
331	A	345	SER	0	-0.036	-0.020	46.383	0.003	0.003	0.000	0.000	0.000	0.000
332	A	346	MET	0	0.046	0.020	48.578	0.002	0.002	0.000	0.000	0.000	0.000
333	A	347	ILE	0	-0.028	0.002	48.186	0.002	0.002	0.000	0.000	0.000	0.000
334	A	348	ALA	0	0.012	0.019	50.957	0.002	0.002	0.000	0.000	0.000	0.000
335	A	349	GLU	-1	-0.908	-0.961	52.636	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	350	THR	0	-0.028	-0.041	54.579	0.002	0.002	0.000	0.000	0.000	0.000
337	A	351	THR	0	-0.099	-0.068	54.875	0.001	0.001	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.030	-0.005	54.480	0.001	0.001	0.000	0.000	0.000	0.000
339	A	353	LEU	0	-0.045	-0.019	55.297	0.001	0.001	0.000	0.000	0.000	0.000
340	A	354	TRP	0	-0.024	-0.014	58.598	0.001	0.001	0.000	0.000	0.000	0.000
341	A	355	LYS	1	0.860	0.917	60.330	0.025	0.025	0.000	0.000	0.000	0.000
342	A	356	PRO	-1	-0.930	-0.936	63.772	-0.022	-0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )