FMO DATABASE

FMODB ID: 4NM7N

Calculation Name: 2QWU-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QWU

Chain ID: A

ChEMBL ID:

UniProt ID: Q5NEC5

Base Structure: X-ray

Registration Date: 2021-09-06

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	209
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2227710.096056
FMO2-HF: Nuclear repulsion	2148218.963538
FMO2-HF: Total energy	-79491.132518
FMO2-MP2: Total energy	-79716.617523

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
-1.584	0.257	-0.007	-0.963	-0.87	-0.004

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.022

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	4	SER	0	-0.005	-0.003	3.824	-0.201	1.665	-0.007	-0.934	-0.924	-0.004
4	A	5	GLU	-1	-0.876	-0.930	4.823	-2.416	-2.476	0.000	-0.023	0.083	0.000
5	A	6	MET	0	-0.008	0.001	7.723	-0.103	-0.103	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.045	-0.020	10.728	0.046	0.046	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.052	0.029	7.666	0.017	0.017	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.930	0.942	8.859	0.503	0.503	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.059	0.025	9.998	0.134	0.134	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.068	0.052	11.821	0.001	0.001	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.039	-0.018	13.619	0.081	0.081	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.085	-0.049	14.105	0.067	0.067	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.074	-0.062	15.500	0.045	0.045	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.005	0.016	17.712	0.029	0.029	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.953	-0.963	15.166	-0.433	-0.433	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.017	-0.012	18.698	0.018	0.018	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.010	0.023	16.211	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	19	HIS	0	-0.007	-0.020	16.340	0.049	0.049	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.067	0.028	15.810	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.875	0.920	16.866	0.254	0.254	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.008	0.001	17.191	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.892	-0.938	19.373	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.000	-0.015	21.732	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	THR	0	0.035	0.027	25.364	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.005	0.017	20.950	0.008	0.008	0.000	0.000	0.000	0.000
26	A	27	CYS	0	-0.014	0.005	23.005	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.014	0.026	25.068	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.024	0.009	25.604	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.009	-0.001	24.654	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	31	HIS	0	-0.053	-0.039	20.102	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.021	0.003	16.020	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	ASN	0	0.034	0.033	15.620	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	CYS	0	0.031	0.005	14.677	0.016	0.016	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.802	0.898	16.634	0.051	0.051	0.000	0.000	0.000	0.000
35	A	36	MET	0	0.001	0.008	19.479	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.003	-0.009	21.950	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.006	0.002	25.645	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.823	-0.911	28.326	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.021	-0.020	31.453	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.068	0.025	31.810	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.047	-0.008	34.251	0.005	0.005	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.054	0.021	34.457	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.039	0.029	37.841	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.025	-0.024	40.483	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.924	-0.963	41.019	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.928	0.961	39.314	0.031	0.031	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.001	-0.003	35.572	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.906	-0.943	37.974	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.904	0.954	33.784	0.028	0.028	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.014	-0.028	35.896	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.013	0.011	30.456	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.031	0.012	31.781	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.043	-0.009	27.157	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.032	0.019	24.641	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.802	-0.920	22.610	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.005	-0.006	19.546	0.007	0.007	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.072	-0.051	20.533	0.007	0.007	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.936	-0.957	21.549	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.867	-0.927	25.162	0.018	0.018	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.038	-0.009	26.932	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.095	-0.041	29.465	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.906	0.945	31.071	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.003	0.025	30.609	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.885	-0.940	32.667	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.101	-0.044	35.488	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.007	0.003	34.351	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.051	-0.041	29.721	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.045	-0.028	29.387	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.011	0.006	31.422	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.034	-0.018	30.400	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.005	-0.004	25.824	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.005	-0.016	23.128	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.012	0.006	22.948	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.953	0.958	21.496	0.135	0.135	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.017	0.006	21.171	0.019	0.019	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.022	0.004	20.688	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.023	0.007	21.288	0.024	0.024	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.011	-0.002	21.524	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.014	-0.007	21.305	0.023	0.023	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.041	0.031	24.475	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.063	-0.036	27.941	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.001	-0.003	30.117	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.031	0.016	30.963	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.007	0.020	26.533	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.010	0.009	27.102	0.013	0.013	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.026	-0.022	25.788	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.001	0.018	25.931	0.007	0.007	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.020	-0.023	25.570	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.010	0.001	25.771	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.006	-0.010	26.414	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.039	0.035	28.749	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.016	0.003	30.135	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.022	0.020	33.464	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.052	0.027	36.052	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	LYS	1	1.008	1.002	39.478	0.025	0.025	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.053	0.005	42.503	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.020	-0.023	43.787	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.059	0.036	41.189	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.965	0.999	39.912	0.043	0.043	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.019	-0.003	41.610	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.844	0.916	44.657	0.031	0.031	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.030	0.026	38.709	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.883	-0.954	40.460	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.858	-0.936	42.248	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.873	0.955	43.560	0.038	0.038	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.023	-0.003	39.006	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.003	0.005	42.088	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.006	-0.008	44.217	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.030	-0.010	43.018	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.036	-0.016	40.160	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.065	-0.043	43.380	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.044	0.016	46.785	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.003	-0.012	46.018	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.028	0.014	41.038	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.022	-0.011	39.563	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.845	-0.920	40.133	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	118	MET	0	-0.111	-0.041	36.852	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.901	0.951	37.082	0.054	0.054	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.010	0.006	32.402	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.855	0.921	33.360	0.055	0.055	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.003	-0.010	27.338	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.001	0.012	31.075	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.049	-0.037	28.572	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.013	0.012	23.716	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.042	-0.013	21.133	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.961	0.954	21.446	0.036	0.036	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.890	0.973	18.716	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.044	0.030	17.114	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.774	-0.896	11.101	-0.390	-0.390	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.022	-0.009	12.710	0.013	0.013	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.755	0.875	9.653	0.237	0.237	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.010	-0.021	4.297	0.089	0.124	0.000	-0.006	-0.029	0.000
133	A	134	ASP	-1	-0.800	-0.861	7.634	0.265	0.265	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.962	-0.971	10.456	0.260	0.260	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.002	0.010	12.940	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	137	TRP	0	-0.014	-0.004	13.555	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.007	-0.009	14.878	0.010	0.010	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.035	0.000	15.714	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.006	0.005	13.651	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.058	0.002	15.476	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.919	-0.935	18.726	-0.069	-0.069	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.013	-0.014	21.924	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.018	-0.016	24.700	0.009	0.009	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.066	-0.025	27.467	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.033	0.050	26.053	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.923	-0.971	29.674	-0.054	-0.054	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.025	-0.007	28.213	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.024	-0.013	32.459	0.007	0.007	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.010	0.007	34.380	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.006	0.019	31.900	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.022	-0.030	36.202	0.005	0.005	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.067	0.020	38.791	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.926	0.955	40.423	0.051	0.051	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.025	-0.001	35.103	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.013	0.002	35.225	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.019	0.020	34.353	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.011	-0.001	34.666	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.000	0.015	33.916	0.003	0.003	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.000	-0.007	34.813	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.946	-0.968	34.278	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.069	-0.027	35.321	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.001	-0.005	32.228	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.843	-0.948	35.284	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.030	-0.014	29.231	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.035	-0.010	31.807	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	GLY	0	-0.004	0.013	34.182	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.041	-0.026	37.642	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.013	-0.025	39.567	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.960	0.957	41.038	0.014	0.014	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.826	-0.881	42.850	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.065	-0.030	44.224	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	MET	0	-0.078	-0.034	39.462	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.935	0.970	37.853	0.032	0.032	0.000	0.000	0.000	0.000
174	A	175	TYR	0	0.025	0.019	27.546	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.020	-0.027	34.498	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	ILE	0	0.020	0.006	28.845	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.005	-0.001	31.540	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.020	-0.003	30.167	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.005	-0.006	30.244	0.006	0.006	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.883	-0.950	29.435	-0.117	-0.117	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.034	0.008	30.949	0.006	0.006	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.032	-0.015	30.219	0.008	0.008	0.000	0.000	0.000	0.000
183	A	184	THR	0	0.006	-0.015	30.333	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.011	-0.026	28.287	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.015	0.001	31.572	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.043	-0.004	26.366	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.077	0.022	28.470	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.045	-0.027	23.810	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.055	0.028	21.751	0.011	0.011	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.002	0.016	20.422	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.034	0.009	15.247	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	193	CYS	0	-0.067	-0.037	11.921	0.049	0.049	0.000	0.000	0.000	0.000
193	A	194	CYS	0	-0.079	-0.013	9.075	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.097	0.045	4.881	0.112	0.112	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.014	0.014	6.929	0.170	0.170	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.056	-0.076	8.893	-0.085	-0.085	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.010	-0.014	11.787	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.889	-0.923	8.310	-0.189	-0.189	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.958	0.953	11.906	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.020	-0.012	15.281	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.024	0.000	16.968	0.009	0.009	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.045	0.033	18.361	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.879	0.945	19.936	0.133	0.133	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.012	-0.022	22.529	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.050	0.025	24.823	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.027	-0.021	28.419	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.012	-0.003	27.699	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.029	-0.010	32.078	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	NME	0	0.011	0.015	35.474	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )