FMO DATABASE

FMODB ID: 22KRR

Calculation Name: 4OR8-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OR8

Chain ID: A

ChEMBL ID:

UniProt ID: P35256

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	231
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2735384.039873
FMO2-HF: Nuclear repulsion	2645424.729724
FMO2-HF: Total energy	-89959.310149
FMO2-MP2: Total energy	-90222.832403

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:-3:ACE )

Summations of interaction energy for fragment #1(A:-3: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.
0.103	1.605	0.039	-0.732	-0.809	-0.004

Interaction energy analysis for fragmet #1(A:-3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.032

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	-1	ASP	-1	-0.926	-0.952	3.385	-0.275	1.227	0.039	-0.732	-0.809	-0.004
4	A	0	LYS	1	0.830	0.902	6.024	0.395	0.395	0.000	0.000	0.000	0.000
5	A	1	MET	0	0.031	0.013	8.690	0.085	0.085	0.000	0.000	0.000	0.000
6	A	2	ALA	0	-0.049	-0.032	11.287	0.002	0.002	0.000	0.000	0.000	0.000
7	A	3	GLU	-1	-0.825	-0.892	14.509	-0.234	-0.234	0.000	0.000	0.000	0.000
8	A	4	LEU	0	-0.019	-0.011	17.555	0.009	0.009	0.000	0.000	0.000	0.000
9	A	5	SER	0	0.026	0.012	20.782	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	6	THR	0	0.016	0.008	22.606	0.007	0.007	0.000	0.000	0.000	0.000
11	A	7	ARG	1	0.933	0.960	20.977	0.122	0.122	0.000	0.000	0.000	0.000
12	A	8	TYR	0	-0.012	-0.008	23.609	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	9	ASN	0	0.029	0.020	27.968	0.008	0.008	0.000	0.000	0.000	0.000
14	A	10	LEU	0	-0.024	-0.014	30.829	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	11	PRO	0	0.017	0.009	34.373	0.000	0.000	0.000	0.000	0.000	0.000
16	A	12	NME	0	-0.009	0.007	36.634	0.002	0.002	0.000	0.000	0.000	0.000
17	A	19	ACE	0	0.027	0.002	53.022	0.000	0.000	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.076	-0.051	53.786	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.023	0.004	53.738	0.000	0.000	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.798	-0.914	57.677	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.058	0.021	60.041	0.000	0.000	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.035	-0.019	61.682	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.008	0.002	56.451	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.020	-0.006	56.464	0.000	0.000	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.002	0.016	58.124	0.001	0.001	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.955	0.966	58.201	0.007	0.007	0.000	0.000	0.000	0.000
27	A	29	TRP	0	0.015	0.001	51.074	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	30	ILE	0	0.018	-0.007	55.486	0.001	0.001	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.905	0.973	50.798	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.898	-0.955	50.499	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.034	-0.008	49.323	0.000	0.000	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.011	0.001	45.157	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.045	0.010	40.924	0.002	0.002	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.027	0.017	40.443	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.018	-0.016	41.315	0.002	0.002	0.000	0.000	0.000	0.000
36	A	38	TRP	0	-0.045	-0.027	44.427	0.000	0.000	0.000	0.000	0.000	0.000
37	A	39	THR	0	0.019	0.019	45.858	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.014	-0.005	47.697	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.914	0.967	49.422	0.011	0.011	0.000	0.000	0.000	0.000
40	A	42	TRP	0	0.014	0.009	51.374	0.001	0.001	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.049	0.012	51.984	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	ASN	0	-0.041	-0.034	50.179	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.043	-0.007	46.719	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.009	-0.014	45.651	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	PHE	0	-0.010	0.007	44.934	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	HIS	0	0.017	0.007	41.524	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.024	-0.016	42.369	0.001	0.001	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.031	0.033	39.804	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.010	-0.015	41.879	0.001	0.001	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.007	-0.013	38.544	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.028	0.016	40.534	0.000	0.000	0.000	0.000	0.000	0.000
52	A	54	MET	0	-0.018	0.007	41.082	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	THR	0	0.027	0.003	42.222	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.046	0.034	39.644	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.038	0.018	43.359	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	HIS	0	0.057	0.022	46.257	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	HIS	0	-0.035	-0.016	45.065	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.013	0.005	43.156	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.858	0.963	47.086	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.031	-0.022	50.534	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	ASN	0	-0.038	-0.021	49.016	0.001	0.001	0.000	0.000	0.000	0.000
62	A	64	PHE	0	0.013	0.031	47.364	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.030	-0.022	43.493	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.059	0.038	39.191	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.036	-0.016	41.668	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.887	-0.938	36.396	0.041	0.041	0.000	0.000	0.000	0.000
67	A	69	TRP	0	0.011	-0.001	37.861	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.010	-0.019	42.356	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	71	GLN	0	0.043	0.021	39.570	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	THR	0	0.019	0.019	41.332	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.825	0.899	44.291	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.020	-0.020	47.431	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.012	0.026	44.229	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.016	0.006	44.063	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.040	0.025	49.270	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	HIS	0	-0.017	-0.006	52.186	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.009	-0.010	49.431	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.011	-0.007	46.344	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.861	0.944	51.035	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	82	ASN	0	0.075	0.026	53.850	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.016	0.010	56.884	0.000	0.000	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.839	0.928	59.466	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.026	-0.021	54.496	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.034	-0.027	56.151	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.012	0.003	49.847	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.009	0.003	52.119	0.000	0.000	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.870	-0.954	50.127	0.003	0.003	0.000	0.000	0.000	0.000
88	A	90	PRO	0	0.061	0.004	46.003	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.015	-0.006	48.295	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.025	0.000	50.563	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.013	0.011	49.159	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.009	0.006	47.124	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.800	0.923	49.910	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.020	0.010	53.245	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.006	-0.005	46.786	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.011	-0.001	50.645	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.042	0.009	52.521	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.034	-0.021	53.112	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.015	0.021	51.407	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.027	-0.011	53.121	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.866	0.934	56.333	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.825	-0.883	52.833	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	105	GLN	0	0.024	-0.008	55.451	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.843	-0.929	51.247	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.015	0.021	54.275	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.017	0.007	55.911	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	GLN	0	-0.036	-0.024	57.750	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.056	-0.038	56.965	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.029	-0.007	58.596	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	ILE	0	0.054	0.017	61.737	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	PRO	0	0.060	0.013	65.512	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.029	0.016	68.024	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.023	-0.002	59.744	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.869	0.945	62.883	0.005	0.005	0.000	0.000	0.000	0.000
115	A	117	SER	0	0.013	0.011	64.531	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	ILE	0	0.026	0.002	63.849	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.030	0.008	59.432	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	HIS	0	-0.015	0.002	61.553	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	MET	0	0.000	0.007	63.603	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.014	0.003	59.893	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.041	-0.019	58.709	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.916	-0.976	60.228	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	TRP	0	-0.012	0.005	59.191	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.034	-0.020	55.855	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.063	-0.033	56.584	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.050	-0.025	59.386	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.922	-0.938	61.713	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.032	-0.027	58.785	0.000	0.000	0.000	0.000	0.000	0.000
129	A	131	THR	0	0.034	0.031	60.707	0.000	0.000	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.027	0.006	59.599	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.009	-0.005	60.157	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	134	ILE	0	0.014	0.024	62.519	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	HIS	0	0.001	-0.008	64.949	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.025	0.013	65.622	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.016	-0.015	69.363	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	PRO	0	0.051	0.008	72.338	0.000	0.000	0.000	0.000	0.000	0.000
137	A	139	ASN	0	0.000	0.002	73.338	0.000	0.000	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.000	-0.005	71.215	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.057	-0.013	68.060	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.023	0.031	71.396	0.000	0.000	0.000	0.000	0.000	0.000
141	A	143	ILE	0	-0.036	-0.018	67.212	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	TYR	0	0.022	0.009	68.786	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.011	-0.008	64.018	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	THR	0	0.052	0.018	62.864	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	SER	0	0.044	0.004	58.127	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.891	-0.953	57.688	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	149	MET	0	-0.013	0.004	57.672	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	PHE	0	0.071	0.029	57.234	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.926	0.972	53.462	0.015	0.015	0.000	0.000	0.000	0.000
150	A	152	ILE	0	0.004	0.004	53.170	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.013	0.016	54.284	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	MET	0	-0.059	-0.023	50.868	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.004	0.000	49.505	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.042	0.015	49.651	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.010	0.000	48.939	0.001	0.001	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.916	0.964	44.001	0.016	0.016	0.000	0.000	0.000	0.000
157	A	159	ASN	0	0.023	0.020	45.689	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	PHE	0	0.009	0.003	47.018	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.028	-0.036	44.007	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.037	-0.021	40.900	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.883	0.933	42.747	0.005	0.005	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.012	0.041	44.256	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	PHE	0	-0.089	-0.042	37.675	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	THR	0	-0.067	-0.050	39.358	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.033	0.005	41.470	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	HIS	0	-0.001	0.003	37.749	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	VAL	0	0.007	0.000	36.267	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.009	-0.004	39.329	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.034	-0.023	39.144	0.002	0.002	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.899	-0.946	39.537	0.028	0.028	0.000	0.000	0.000	0.000
171	A	173	HIS	0	-0.024	-0.025	36.261	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.005	0.000	41.935	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.907	0.970	37.261	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	176	PRO	0	0.041	0.013	43.541	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	SER	0	0.041	0.025	43.180	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	SER	0	0.006	0.006	44.489	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.004	0.020	47.687	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.928	-0.963	50.155	0.008	0.008	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.015	0.007	53.736	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.886	0.952	56.760	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.022	0.006	59.483	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	THR	0	0.032	-0.005	62.820	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	GLY	0	-0.020	0.005	65.851	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	GLN	0	0.007	-0.012	60.457	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	GLN	0	-0.034	-0.009	57.305	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.005	0.011	53.667	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.021	0.016	50.461	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.002	0.000	46.705	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.011	-0.026	44.661	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.829	0.935	36.423	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.012	-0.018	40.392	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	ASN	0	0.042	-0.003	35.082	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	MET	0	-0.017	-0.005	35.997	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.011	0.007	37.921	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	PHE	0	0.000	0.008	40.251	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.011	-0.015	43.797	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	VAL	0	0.008	0.020	46.467	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.828	-0.936	49.838	0.010	0.010	0.000	0.000	0.000	0.000
199	A	201	VAL	0	0.012	-0.002	52.885	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.872	0.937	53.988	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.955	0.970	59.250	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.034	0.011	62.985	0.001	0.001	0.000	0.000	0.000	0.000
203	A	205	NME	0	-0.006	0.009	66.264	0.000	0.000	0.000	0.000	0.000	0.000
204	A	215	ACE	0	0.047	0.017	70.508	0.000	0.000	0.000	0.000	0.000	0.000
205	A	216	SER	0	-0.026	-0.030	67.434	0.000	0.000	0.000	0.000	0.000	0.000
206	A	217	GLU	-1	-0.876	-0.936	61.406	0.009	0.009	0.000	0.000	0.000	0.000
207	A	218	SER	0	-0.037	0.013	61.500	0.000	0.000	0.000	0.000	0.000	0.000
208	A	219	VAL	0	0.001	0.000	55.415	0.000	0.000	0.000	0.000	0.000	0.000
209	A	220	VAL	0	0.016	0.013	55.362	0.000	0.000	0.000	0.000	0.000	0.000
210	A	221	PHE	0	0.012	0.000	48.869	0.000	0.000	0.000	0.000	0.000	0.000
211	A	222	GLY	0	0.049	0.027	49.358	0.000	0.000	0.000	0.000	0.000	0.000
212	A	223	LEU	0	-0.024	-0.008	41.447	0.000	0.000	0.000	0.000	0.000	0.000
213	A	224	VAL	0	-0.004	0.005	43.864	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	225	ALA	0	0.026	0.008	39.444	0.001	0.001	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.747	-0.888	35.799	0.002	0.002	0.000	0.000	0.000	0.000
216	A	227	ALA	0	0.001	-0.009	36.582	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	228	VAL	0	-0.007	0.006	38.099	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	229	LEU	0	0.018	-0.003	41.369	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	230	ARG	1	0.897	0.943	34.805	0.004	0.004	0.000	0.000	0.000	0.000
220	A	231	GLU	-1	-0.844	-0.890	38.616	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	232	HIS	0	-0.079	-0.044	39.496	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	233	SER	0	-0.013	-0.034	39.393	0.001	0.001	0.000	0.000	0.000	0.000
223	A	234	GLN	0	0.002	0.003	37.537	0.002	0.002	0.000	0.000	0.000	0.000
224	A	235	MET	0	-0.011	-0.016	40.985	0.001	0.001	0.000	0.000	0.000	0.000
225	A	236	GLU	-1	-0.886	-0.935	39.167	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	237	LYS	1	0.895	0.954	41.255	0.022	0.022	0.000	0.000	0.000	0.000
227	A	238	GLY	0	0.035	0.017	37.602	0.001	0.001	0.000	0.000	0.000	0.000
228	A	239	GLN	0	-0.067	-0.061	33.764	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	240	PRO	0	0.031	0.013	36.850	0.001	0.001	0.000	0.000	0.000	0.000
230	A	241	LEU	0	-0.043	0.005	31.220	0.003	0.003	0.000	0.000	0.000	0.000
231	A	242	NME	0	0.037	0.023	33.102	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:ACE )