FMO DATABASE

FMODB ID: 14J5Z

Calculation Name: 4NSP-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NSP

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N8Q3

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	242
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3069065.525302
FMO2-HF: Nuclear repulsion	2974613.013674
FMO2-HF: Total energy	-94452.511627
FMO2-MP2: Total energy	-94724.779439

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:12:ACE )

Summations of interaction energy for fragment #1(A:12: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.
2.942	3.727	-0.006	-0.385	-0.393	0.001

Interaction energy analysis for fragmet #1(A:12:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.024

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	14	LEU	0	0.069	0.029	3.833	0.937	1.722	-0.006	-0.385	-0.393	0.001
4	A	15	SER	0	-0.017	-0.002	7.151	0.298	0.298	0.000	0.000	0.000	0.000
5	A	16	LEU	0	0.066	0.032	9.115	0.088	0.088	0.000	0.000	0.000	0.000
6	A	17	TRP	0	0.059	0.029	10.164	0.012	0.012	0.000	0.000	0.000	0.000
7	A	18	LYS	1	0.951	0.964	9.423	0.869	0.869	0.000	0.000	0.000	0.000
8	A	19	ARG	1	0.962	0.983	11.807	0.309	0.309	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.849	-0.914	14.829	-0.071	-0.071	0.000	0.000	0.000	0.000
10	A	21	GLN	0	0.002	-0.007	15.432	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	22	ALA	0	-0.026	-0.013	17.165	0.017	0.017	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.903	0.949	18.964	0.111	0.111	0.000	0.000	0.000	0.000
13	A	24	LEU	0	-0.004	-0.002	19.650	0.013	0.013	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.953	0.983	19.835	0.192	0.192	0.000	0.000	0.000	0.000
15	A	26	ALA	0	-0.036	-0.017	22.931	0.008	0.008	0.000	0.000	0.000	0.000
16	A	27	HIS	0	-0.041	-0.020	24.885	0.013	0.013	0.000	0.000	0.000	0.000
17	A	28	VAL	0	-0.025	-0.012	25.437	0.008	0.008	0.000	0.000	0.000	0.000
18	A	29	VAL	0	-0.052	-0.007	28.116	0.000	0.000	0.000	0.000	0.000	0.000
19	A	30	ASP	-1	-0.921	-0.969	31.061	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.975	0.976	32.864	0.050	0.050	0.000	0.000	0.000	0.000
21	A	32	ASP	-1	-0.795	-0.892	36.372	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	33	THR	0	-0.079	-0.098	36.371	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.831	-0.838	38.749	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	35	ALA	0	0.020	-0.002	41.580	0.000	0.000	0.000	0.000	0.000	0.000
25	A	36	TRP	0	0.082	0.036	38.850	0.000	0.000	0.000	0.000	0.000	0.000
26	A	37	GLN	0	0.010	-0.006	37.217	0.000	0.000	0.000	0.000	0.000	0.000
27	A	38	ARG	1	0.846	0.905	41.044	0.034	0.034	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.806	-0.892	45.426	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	40	PRO	0	0.017	-0.004	46.882	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	41	ALA	0	-0.039	-0.016	48.521	0.000	0.000	0.000	0.000	0.000	0.000
31	A	42	PHE	0	-0.098	-0.039	41.903	0.000	0.000	0.000	0.000	0.000	0.000
32	A	43	SER	0	0.013	0.017	46.499	0.001	0.001	0.000	0.000	0.000	0.000
33	A	44	GLY	0	0.023	0.001	47.931	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	45	LEU	0	-0.085	-0.035	41.220	0.000	0.000	0.000	0.000	0.000	0.000
35	A	46	GLN	0	-0.016	-0.023	44.226	0.001	0.001	0.000	0.000	0.000	0.000
36	A	47	ARG	1	0.903	0.963	40.966	0.014	0.014	0.000	0.000	0.000	0.000
37	A	48	VAL	0	0.005	0.005	37.638	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	49	GLY	0	0.034	0.004	35.497	0.002	0.002	0.000	0.000	0.000	0.000
39	A	50	GLY	0	-0.037	-0.018	33.555	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	51	VAL	0	-0.021	-0.004	28.390	0.002	0.002	0.000	0.000	0.000	0.000
41	A	52	ASP	-1	-0.806	-0.892	28.280	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	53	VAL	0	0.006	0.012	22.650	0.005	0.005	0.000	0.000	0.000	0.000
43	A	54	SER	0	-0.003	0.005	25.644	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	55	PHE	0	-0.018	-0.026	20.226	0.006	0.006	0.000	0.000	0.000	0.000
45	A	56	VAL	0	0.056	0.048	25.057	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	57	LYS	1	0.823	0.871	26.821	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	58	GLY	0	0.060	0.035	24.967	0.004	0.004	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.846	-0.887	20.864	0.059	0.059	0.000	0.000	0.000	0.000
49	A	60	SER	0	-0.003	-0.007	16.838	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	61	VAL	0	-0.039	-0.034	18.077	0.003	0.003	0.000	0.000	0.000	0.000
51	A	62	ARG	1	0.927	0.979	19.651	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	63	ALA	0	0.000	-0.014	23.152	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	64	CYS	0	-0.054	-0.010	24.916	0.002	0.002	0.000	0.000	0.000	0.000
54	A	65	ALA	0	0.013	0.021	25.676	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	66	SER	0	0.043	-0.014	27.635	0.003	0.003	0.000	0.000	0.000	0.000
56	A	67	LEU	0	-0.027	-0.003	30.789	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	68	VAL	0	-0.007	0.005	32.749	0.002	0.002	0.000	0.000	0.000	0.000
58	A	69	VAL	0	-0.009	-0.019	36.165	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	70	LEU	0	-0.014	0.002	38.805	0.002	0.002	0.000	0.000	0.000	0.000
60	A	71	SER	0	0.052	0.028	41.678	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	72	PHE	0	-0.041	-0.004	43.185	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	73	PRO	0	0.043	0.004	45.523	0.000	0.000	0.000	0.000	0.000	0.000
63	A	74	GLU	-1	-0.883	-0.956	47.338	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.138	-0.073	42.636	0.000	0.000	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.951	-0.970	44.657	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	77	VAL	0	-0.027	-0.023	40.932	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	78	VAL	0	-0.026	-0.013	42.243	0.001	0.001	0.000	0.000	0.000	0.000
68	A	79	TYR	0	-0.030	-0.018	35.765	0.000	0.000	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.929	-0.973	37.494	0.001	0.001	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.888	-0.929	33.144	0.009	0.009	0.000	0.000	0.000	0.000
71	A	82	SER	0	0.007	-0.015	32.125	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	83	ARG	1	0.918	0.956	25.769	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	84	MET	0	-0.040	-0.011	28.149	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.008	-0.003	23.491	0.004	0.004	0.000	0.000	0.000	0.000
75	A	86	SER	0	-0.002	-0.013	20.850	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.015	-0.002	18.046	0.006	0.006	0.000	0.000	0.000	0.000
77	A	88	THR	0	0.029	-0.011	15.687	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	89	ALA	0	-0.001	0.021	12.757	0.039	0.039	0.000	0.000	0.000	0.000
79	A	90	PRO	0	0.043	0.009	8.298	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	91	TYR	0	0.038	0.024	10.450	-0.071	-0.071	0.000	0.000	0.000	0.000
81	A	92	VAL	0	0.015	0.006	7.634	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	93	SER	0	0.039	0.017	10.909	0.001	0.001	0.000	0.000	0.000	0.000
83	A	94	GLY	0	0.024	0.003	13.013	-0.057	-0.057	0.000	0.000	0.000	0.000
84	A	95	PHE	0	-0.058	-0.048	11.093	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.030	0.016	13.924	0.023	0.023	0.000	0.000	0.000	0.000
86	A	97	ALA	0	0.076	0.052	16.139	0.019	0.019	0.000	0.000	0.000	0.000
87	A	98	PHE	0	-0.020	-0.010	13.906	0.005	0.005	0.000	0.000	0.000	0.000
88	A	99	ARG	1	0.768	0.888	14.266	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.885	-0.953	16.656	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	101	VAL	0	0.024	0.001	19.907	0.004	0.004	0.000	0.000	0.000	0.000
91	A	102	PRO	0	-0.005	0.007	18.694	0.002	0.002	0.000	0.000	0.000	0.000
92	A	103	PHE	0	0.003	-0.007	19.738	0.006	0.006	0.000	0.000	0.000	0.000
93	A	104	LEU	0	0.036	0.023	24.080	0.000	0.000	0.000	0.000	0.000	0.000
94	A	105	LEU	0	-0.026	-0.010	24.175	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.902	-0.936	25.869	0.016	0.016	0.000	0.000	0.000	0.000
96	A	107	LEU	0	0.039	0.011	27.700	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	108	VAL	0	-0.044	-0.018	29.268	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	109	GLN	0	-0.058	-0.052	27.623	0.003	0.003	0.000	0.000	0.000	0.000
99	A	110	GLN	0	0.074	0.040	31.674	0.001	0.001	0.000	0.000	0.000	0.000
100	A	111	LEU	0	-0.023	0.008	34.024	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.925	0.943	31.765	0.018	0.018	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.974	-0.987	34.365	0.001	0.001	0.000	0.000	0.000	0.000
103	A	114	LYS	1	0.883	0.957	35.775	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	115	GLU	-1	-0.892	-0.955	39.376	0.001	0.001	0.000	0.000	0.000	0.000
105	A	116	PRO	0	0.044	0.027	39.777	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	117	GLY	0	-0.034	-0.015	40.804	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	118	LEU	0	-0.012	-0.022	41.160	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	119	MET	0	-0.024	0.011	34.316	0.000	0.000	0.000	0.000	0.000	0.000
109	A	120	PRO	0	-0.007	0.002	35.518	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	121	GLN	0	0.025	0.014	37.461	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	122	VAL	0	0.001	-0.005	35.231	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	123	LEU	0	0.003	0.022	30.458	0.003	0.003	0.000	0.000	0.000	0.000
113	A	124	LEU	0	-0.025	-0.024	32.778	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	125	VAL	0	0.018	-0.013	26.386	0.003	0.003	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.919	-0.945	28.241	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	127	GLY	0	0.008	0.004	25.184	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	128	ASN	0	-0.065	-0.043	23.564	0.002	0.002	0.000	0.000	0.000	0.000
118	A	129	GLY	0	0.059	0.020	24.643	0.000	0.000	0.000	0.000	0.000	0.000
119	A	130	VAL	0	0.031	0.004	24.126	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	131	LEU	0	0.010	0.024	24.694	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	132	HIS	0	0.002	-0.003	17.369	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	133	HIS	0	0.035	0.013	17.245	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	134	ARG	1	0.881	0.944	11.932	0.410	0.410	0.000	0.000	0.000	0.000
124	A	135	GLY	0	-0.005	0.004	18.538	0.000	0.000	0.000	0.000	0.000	0.000
125	A	136	PHE	0	0.005	-0.017	19.202	0.006	0.006	0.000	0.000	0.000	0.000
126	A	137	GLY	0	-0.003	0.009	19.934	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	138	VAL	0	0.035	-0.002	21.545	0.000	0.000	0.000	0.000	0.000	0.000
128	A	139	ALA	0	0.033	0.026	22.434	0.005	0.005	0.000	0.000	0.000	0.000
129	A	140	CYS	0	-0.016	0.004	23.459	0.002	0.002	0.000	0.000	0.000	0.000
130	A	141	HIS	0	-0.056	-0.020	17.489	0.011	0.011	0.000	0.000	0.000	0.000
131	A	142	LEU	0	0.071	0.028	22.735	0.004	0.004	0.000	0.000	0.000	0.000
132	A	143	GLY	0	0.021	0.029	25.358	0.005	0.005	0.000	0.000	0.000	0.000
133	A	144	VAL	0	-0.010	-0.010	24.935	0.003	0.003	0.000	0.000	0.000	0.000
134	A	145	LEU	0	-0.059	-0.032	21.396	0.003	0.003	0.000	0.000	0.000	0.000
135	A	146	THR	0	-0.073	-0.056	25.968	0.007	0.007	0.000	0.000	0.000	0.000
136	A	147	ASP	-1	-0.903	-0.957	29.318	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	148	LEU	0	-0.017	-0.003	31.031	0.003	0.003	0.000	0.000	0.000	0.000
138	A	149	PRO	0	-0.023	-0.013	31.723	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	150	CYS	0	-0.080	-0.026	28.162	0.004	0.004	0.000	0.000	0.000	0.000
140	A	151	VAL	0	0.021	0.010	31.326	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	152	GLY	0	0.000	0.000	28.510	0.002	0.002	0.000	0.000	0.000	0.000
142	A	153	VAL	0	-0.011	-0.008	29.307	0.000	0.000	0.000	0.000	0.000	0.000
143	A	154	ALA	0	0.059	0.040	27.454	0.003	0.003	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.949	0.958	29.257	0.024	0.024	0.000	0.000	0.000	0.000
145	A	156	LYS	1	0.902	0.943	26.210	0.042	0.042	0.000	0.000	0.000	0.000
146	A	157	LEU	0	0.033	0.031	27.967	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	158	LEU	0	-0.042	-0.010	20.801	0.000	0.000	0.000	0.000	0.000	0.000
148	A	159	GLN	0	-0.032	-0.024	23.369	0.009	0.009	0.000	0.000	0.000	0.000
149	A	160	VAL	0	-0.005	-0.004	21.342	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	161	ASP	-1	-0.780	-0.853	23.393	-0.105	-0.105	0.000	0.000	0.000	0.000
151	A	162	GLY	0	0.104	0.075	25.368	0.007	0.007	0.000	0.000	0.000	0.000
152	A	163	LEU	0	-0.069	-0.015	27.170	0.011	0.011	0.000	0.000	0.000	0.000
153	A	164	GLU	-1	-0.864	-0.958	27.037	-0.074	-0.074	0.000	0.000	0.000	0.000
154	A	165	ASN	0	-0.042	-0.005	29.133	0.007	0.007	0.000	0.000	0.000	0.000
155	A	166	ASN	0	0.047	0.008	31.619	0.007	0.007	0.000	0.000	0.000	0.000
156	A	167	ALA	0	0.009	-0.020	33.651	0.002	0.002	0.000	0.000	0.000	0.000
157	A	168	LEU	0	0.115	0.065	36.062	0.002	0.002	0.000	0.000	0.000	0.000
158	A	169	HIS	0	0.025	0.025	33.551	0.003	0.003	0.000	0.000	0.000	0.000
159	A	170	LYS	1	0.902	0.938	33.953	0.040	0.040	0.000	0.000	0.000	0.000
160	A	171	GLU	-1	-0.961	-0.986	38.227	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	172	LYS	1	0.966	0.983	36.178	0.051	0.051	0.000	0.000	0.000	0.000
162	A	173	ILE	0	-0.050	-0.030	35.730	0.001	0.001	0.000	0.000	0.000	0.000
163	A	174	ARG	1	0.912	0.962	40.134	0.029	0.029	0.000	0.000	0.000	0.000
164	A	175	LEU	0	-0.016	0.007	43.339	0.001	0.001	0.000	0.000	0.000	0.000
165	A	176	LEU	0	-0.071	-0.010	39.385	0.000	0.000	0.000	0.000	0.000	0.000
166	A	177	GLN	0	0.009	0.014	44.081	0.002	0.002	0.000	0.000	0.000	0.000
167	A	178	THR	0	-0.024	-0.012	47.248	0.001	0.001	0.000	0.000	0.000	0.000
168	A	179	ARG	1	0.851	0.905	44.858	0.017	0.017	0.000	0.000	0.000	0.000
169	A	180	GLY	0	-0.004	-0.020	43.514	0.001	0.001	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.858	-0.918	43.837	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	182	SER	0	-0.037	-0.039	39.370	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	183	PHE	0	0.013	0.003	35.759	0.000	0.000	0.000	0.000	0.000	0.000
173	A	184	PRO	0	0.047	0.019	36.427	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	185	LEU	0	-0.083	-0.050	31.034	0.000	0.000	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.042	-0.027	32.040	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	187	GLY	0	0.021	0.023	29.148	0.000	0.000	0.000	0.000	0.000	0.000
177	A	188	ASP	-1	-0.851	-0.939	28.329	-0.089	-0.089	0.000	0.000	0.000	0.000
178	A	189	SER	0	-0.157	-0.128	27.625	0.002	0.002	0.000	0.000	0.000	0.000
179	A	190	GLY	0	-0.019	-0.011	29.680	0.002	0.002	0.000	0.000	0.000	0.000
180	A	191	THR	0	-0.026	-0.003	28.874	0.008	0.008	0.000	0.000	0.000	0.000
181	A	192	VAL	0	0.012	-0.007	31.488	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	193	LEU	0	0.004	0.004	26.440	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	194	GLY	0	0.006	-0.021	29.607	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	195	MET	0	-0.020	-0.001	31.982	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	ALA	0	-0.025	0.008	34.577	0.001	0.001	0.000	0.000	0.000	0.000
186	A	197	LEU	0	0.024	0.007	35.852	0.002	0.002	0.000	0.000	0.000	0.000
187	A	198	ARG	1	0.860	0.940	38.385	0.023	0.023	0.000	0.000	0.000	0.000
188	A	199	SER	0	0.008	-0.021	39.361	0.001	0.001	0.000	0.000	0.000	0.000
189	A	200	HIS	0	0.039	0.000	41.380	0.001	0.001	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.788	-0.892	44.376	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	202	ARG	1	0.920	0.960	46.530	0.011	0.011	0.000	0.000	0.000	0.000
192	A	203	SER	0	-0.074	-0.007	41.003	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	THR	0	0.028	0.001	40.442	0.000	0.000	0.000	0.000	0.000	0.000
194	A	205	ARG	1	0.926	0.949	35.364	0.020	0.020	0.000	0.000	0.000	0.000
195	A	206	PRO	0	0.052	0.043	35.233	0.002	0.002	0.000	0.000	0.000	0.000
196	A	207	LEU	0	-0.050	-0.028	34.247	0.000	0.000	0.000	0.000	0.000	0.000
197	A	208	TYR	0	-0.056	-0.029	30.362	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	209	ILE	0	0.027	0.025	31.120	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	210	SER	0	0.013	-0.002	28.210	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	211	VAL	0	0.061	0.041	29.803	0.003	0.003	0.000	0.000	0.000	0.000
201	A	212	GLY	0	0.041	0.009	27.552	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	213	HIS	0	0.027	0.010	27.891	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	214	ARG	1	0.912	0.984	30.297	0.044	0.044	0.000	0.000	0.000	0.000
204	A	215	MET	0	0.018	0.017	33.858	0.005	0.005	0.000	0.000	0.000	0.000
205	A	216	SER	0	-0.026	-0.012	34.402	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	217	LEU	0	0.026	0.001	33.150	0.002	0.002	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.920	-0.956	35.710	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	219	ALA	0	0.029	0.018	39.056	0.002	0.002	0.000	0.000	0.000	0.000
209	A	220	ALA	0	0.027	0.006	34.753	0.002	0.002	0.000	0.000	0.000	0.000
210	A	221	VAL	0	-0.008	0.007	36.714	0.002	0.002	0.000	0.000	0.000	0.000
211	A	222	ARG	1	0.926	0.977	38.346	0.030	0.030	0.000	0.000	0.000	0.000
212	A	223	LEU	0	0.040	0.019	37.586	0.002	0.002	0.000	0.000	0.000	0.000
213	A	224	THR	0	-0.005	-0.028	36.181	0.002	0.002	0.000	0.000	0.000	0.000
214	A	225	CYS	0	-0.030	-0.014	38.602	0.003	0.003	0.000	0.000	0.000	0.000
215	A	226	CYS	0	-0.036	-0.013	41.811	0.002	0.002	0.000	0.000	0.000	0.000
216	A	227	CYS	0	0.007	0.021	39.749	0.002	0.002	0.000	0.000	0.000	0.000
217	A	228	CYS	0	-0.083	-0.019	39.921	0.001	0.001	0.000	0.000	0.000	0.000
218	A	229	ARG	1	1.001	1.040	42.207	0.010	0.010	0.000	0.000	0.000	0.000
219	A	230	PHE	0	-0.029	-0.025	42.303	0.001	0.001	0.000	0.000	0.000	0.000
220	A	231	ARG	1	0.893	0.953	34.867	0.022	0.022	0.000	0.000	0.000	0.000
221	A	232	ILE	0	-0.045	-0.012	35.192	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	233	PRO	0	0.080	0.027	35.419	0.002	0.002	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.741	-0.852	37.315	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	235	PRO	0	0.066	0.040	36.149	0.001	0.001	0.000	0.000	0.000	0.000
225	A	236	VAL	0	0.037	0.015	32.121	0.001	0.001	0.000	0.000	0.000	0.000
226	A	237	ARG	1	0.757	0.865	34.187	0.011	0.011	0.000	0.000	0.000	0.000
227	A	238	GLN	0	0.006	-0.017	36.644	0.003	0.003	0.000	0.000	0.000	0.000
228	A	239	ALA	0	0.033	0.032	32.411	0.002	0.002	0.000	0.000	0.000	0.000
229	A	240	ASP	-1	-0.908	-0.959	31.968	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	241	ILE	0	-0.059	-0.032	33.393	0.003	0.003	0.000	0.000	0.000	0.000
231	A	242	CYS	0	0.029	0.020	34.962	0.003	0.003	0.000	0.000	0.000	0.000
232	A	243	SER	0	0.031	0.009	30.068	0.004	0.004	0.000	0.000	0.000	0.000
233	A	244	ARG	1	0.903	0.970	32.269	0.003	0.003	0.000	0.000	0.000	0.000
234	A	245	GLU	-1	-0.866	-0.924	33.809	0.012	0.012	0.000	0.000	0.000	0.000
235	A	246	HIS	0	-0.008	-0.012	32.837	0.004	0.004	0.000	0.000	0.000	0.000
236	A	247	ILE	0	-0.023	-0.013	28.769	0.004	0.004	0.000	0.000	0.000	0.000
237	A	248	ARG	1	0.797	0.881	32.097	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	249	LYS	1	0.964	0.986	35.377	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	250	SER	0	-0.045	-0.022	31.423	0.002	0.002	0.000	0.000	0.000	0.000
240	A	251	ALA	0	-0.064	-0.031	33.057	0.003	0.003	0.000	0.000	0.000	0.000
241	A	252	ALA	0	-0.051	-0.008	33.985	0.001	0.001	0.000	0.000	0.000	0.000
242	A	253	NME	0	0.019	0.019	36.570	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:12:ACE )