FMO DATABASE

FMODB ID: 7G3ZK

Calculation Name: 4Y7K-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y7K

Chain ID: A

ChEMBL ID:

UniProt ID: Q58584

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	252
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2579382.253607
FMO2-HF: Nuclear repulsion	2481664.131455
FMO2-HF: Total energy	-97718.122152
FMO2-MP2: Total energy	-98002.453939

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.
-5.276	-1.031	1.822	-3.377	-2.691	-0.035

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 : 0.008 / q_NPA : 0.004

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	PHE	0	0.003	0.009	3.873	0.895	1.580	-0.004	-0.313	-0.368	0.000
4	A	5	SER	0	0.041	0.006	3.623	0.122	0.376	0.008	-0.063	-0.200	0.000
5	A	6	GLU	-1	-0.798	-0.897	2.454	-7.105	-3.799	1.818	-3.001	-2.123	-0.035
6	A	7	PHE	0	0.027	0.019	5.991	0.196	0.196	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.951	0.975	8.586	0.069	0.069	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.935	-0.979	8.061	0.469	0.469	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.013	0.014	9.934	0.012	0.012	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.044	-0.039	11.730	0.034	0.034	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.057	-0.023	13.693	0.019	0.019	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.956	-0.977	14.056	0.022	0.022	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.030	-0.019	14.463	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.917	0.971	17.813	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.029	0.020	17.029	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.000	-0.009	15.666	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.010	0.004	19.344	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.024	0.019	21.850	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.031	-0.003	20.664	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.017	-0.006	22.410	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.049	-0.001	24.783	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.018	0.009	24.645	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.016	0.013	23.314	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	MET	0	0.012	0.042	27.085	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.046	0.082	29.899	0.004	0.004	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.003	0.008	27.159	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.015	-0.017	30.190	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.057	-0.077	31.998	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.016	-0.038	34.327	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.006	-0.011	34.524	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.029	-0.005	36.030	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.014	0.000	37.816	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.960	0.975	38.811	0.051	0.051	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.055	-0.011	39.180	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.020	-0.007	41.218	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.035	-0.003	43.746	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.801	-0.906	43.433	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.036	-0.022	42.439	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.051	-0.024	45.676	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.040	0.000	47.795	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	MET	0	0.032	0.031	48.973	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.006	0.010	49.990	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.064	-0.018	52.738	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.028	-0.015	51.975	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.081	-0.069	54.754	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.013	0.030	56.918	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.003	-0.004	57.875	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.066	0.002	55.775	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.034	-0.004	58.478	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.003	-0.007	56.136	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.029	0.026	52.953	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.022	0.006	52.253	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.030	-0.004	47.001	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.891	-0.936	46.835	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.073	-0.048	50.556	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.047	-0.009	52.888	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.042	-0.036	55.248	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.003	0.001	57.766	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.925	-0.962	60.230	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.055	-0.029	61.984	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.012	0.007	64.193	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.007	-0.011	63.377	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.039	-0.008	59.131	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.056	0.030	56.969	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.007	-0.005	55.283	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.041	0.024	52.000	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	TRP	0	0.000	-0.013	52.709	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.001	0.012	53.380	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.089	0.040	48.394	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.006	-0.001	48.655	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.019	-0.010	49.806	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.050	0.000	48.738	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.838	-0.923	43.344	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.092	-0.035	46.505	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.004	-0.019	48.738	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.032	0.017	41.543	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.002	-0.028	43.554	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.017	-0.003	45.204	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.014	-0.009	44.347	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.005	0.007	38.778	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.006	0.004	42.394	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.016	-0.008	44.358	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.014	0.027	41.185	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.035	-0.010	39.018	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.032	-0.018	41.437	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.064	-0.042	44.184	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.054	0.007	37.035	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.032	0.007	40.643	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.912	0.959	41.814	0.017	0.017	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.947	0.951	42.315	0.018	0.018	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.079	0.072	37.708	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.035	-0.016	40.677	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.039	-0.053	43.626	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.954	-0.960	38.329	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.916	-0.951	38.776	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.813	0.910	42.788	0.012	0.012	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.007	0.013	45.160	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.950	-0.969	46.573	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	LYN	0	0.046	0.030	42.506	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.057	-0.026	47.096	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.952	0.979	47.649	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.897	0.960	40.726	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.029	0.034	46.100	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.024	0.005	44.801	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.045	-0.025	45.675	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.033	0.004	43.148	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.764	-0.842	45.954	0.021	0.021	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.015	-0.029	46.185	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.018	0.006	45.774	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.028	-0.010	48.179	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.011	0.000	50.050	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.838	0.901	52.636	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.030	0.025	56.040	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.820	-0.912	53.024	0.019	0.019	0.000	0.000	0.000	0.000
115	A	116	MET	0	-0.052	-0.027	54.114	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.046	0.024	51.025	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.043	-0.021	52.907	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.008	0.014	55.356	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.036	0.024	54.064	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.020	-0.004	50.564	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.860	0.938	54.175	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.822	0.883	57.556	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.014	0.011	52.453	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.834	0.910	52.634	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.942	-0.972	56.415	0.007	0.007	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.009	0.007	58.773	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.036	-0.014	55.729	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.058	0.035	55.741	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	ASN	0	-0.003	-0.010	53.878	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	ILE	0	-0.011	0.021	51.247	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.880	0.933	44.255	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.007	-0.007	47.870	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.008	0.016	40.881	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.911	0.961	44.423	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.940	0.974	36.906	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.042	-0.054	42.692	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.065	-0.013	40.321	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.005	0.004	41.304	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.062	0.024	43.728	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.081	0.006	44.698	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.899	0.938	42.601	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.838	-0.934	40.223	0.035	0.035	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.031	0.016	41.203	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.064	0.044	41.032	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.040	0.019	35.421	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.033	-0.014	37.928	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.028	-0.029	39.789	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.864	0.903	34.762	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.848	0.929	31.613	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.020	-0.007	36.994	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.030	-0.008	39.601	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.848	-0.903	35.232	0.013	0.013	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.868	-0.941	32.055	0.028	0.028	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.957	-0.962	35.026	0.022	0.022	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.023	-0.015	38.142	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	CYS	0	-0.085	-0.016	39.997	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.871	-0.963	43.056	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.032	-0.013	45.745	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.014	-0.012	43.572	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.051	0.012	46.973	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.024	0.003	47.066	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.045	-0.034	48.630	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.014	-0.006	49.974	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	MET	0	-0.030	0.004	51.586	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	PRO	0	-0.006	0.019	52.713	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.090	0.014	53.640	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.867	0.923	55.595	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.007	0.005	55.626	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.830	-0.923	56.438	0.017	0.017	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.840	0.901	52.236	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.828	-0.899	51.770	0.022	0.022	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.825	0.910	52.352	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.022	0.019	49.402	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.046	-0.021	48.176	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.035	0.018	48.381	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	HIS	0	0.032	0.027	50.248	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.928	-0.962	44.356	0.024	0.024	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.032	-0.014	45.652	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.035	-0.044	46.257	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.001	-0.012	46.000	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.026	0.005	43.304	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.009	-0.007	43.208	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	MET	0	-0.012	0.010	45.285	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.006	0.000	41.411	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.006	0.004	40.854	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	GLN	0	0.055	0.034	41.834	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.004	-0.004	43.927	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.087	-0.029	36.095	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.040	-0.028	39.047	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	ASN	0	-0.019	0.002	40.985	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.835	0.923	40.846	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	193	HIS	0	0.012	0.002	45.604	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.012	-0.022	43.709	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.040	-0.028	47.868	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.847	-0.898	50.597	0.015	0.015	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.031	-0.003	51.757	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.006	-0.013	48.758	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.026	-0.028	54.678	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	HIS	0	-0.013	-0.023	56.701	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.790	-0.888	57.059	0.018	0.018	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.837	-0.920	60.013	0.014	0.014	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.814	-0.861	59.855	0.012	0.012	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.052	-0.017	63.691	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.920	0.957	65.345	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.819	-0.917	67.087	0.013	0.013	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.872	-0.944	63.431	0.016	0.016	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.905	0.970	64.816	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.897	-0.957	66.841	0.011	0.011	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.020	0.008	59.776	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.894	-0.973	61.697	0.014	0.014	0.000	0.000	0.000	0.000
211	A	212	TRP	0	0.010	0.005	62.664	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.006	-0.017	62.112	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.018	-0.005	58.454	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.867	0.939	59.468	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.827	0.914	60.945	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.881	0.917	59.257	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.001	-0.003	56.651	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.933	-0.962	57.617	0.009	0.009	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.684	-0.836	59.876	0.008	0.008	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.017	-0.026	55.792	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ALA	0	-0.002	-0.003	55.575	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.852	-0.915	56.641	0.007	0.007	0.000	0.000	0.000	0.000
223	A	224	ASN	0	0.014	0.005	57.128	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.021	-0.001	51.952	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	TYR	0	0.002	0.007	54.380	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	TYR	0	0.001	-0.015	56.643	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.031	-0.032	53.210	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.059	-0.005	50.286	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.034	-0.021	53.337	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.900	0.953	56.650	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	232	PRO	0	0.086	0.043	56.919	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.795	-0.882	59.044	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.019	-0.022	62.272	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.054	0.018	58.496	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	THR	0	0.022	0.016	61.802	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.781	0.874	63.903	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	MET	0	-0.060	-0.011	65.257	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.008	0.006	64.697	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	GLY	0	-0.034	-0.015	65.808	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.907	0.950	67.767	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.027	-0.018	68.357	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	LEU	0	0.041	0.034	65.213	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.936	0.960	65.175	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.010	0.013	60.571	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.001	-0.016	64.526	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	PHE	0	-0.085	-0.033	67.400	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.886	-0.944	70.797	0.005	0.005	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.908	-0.954	69.581	0.006	0.006	0.000	0.000	0.000	0.000
249	A	250	ALA	0	-0.057	-0.049	71.164	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.026	0.018	72.050	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.049	-0.023	73.942	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	NME	0	0.007	0.017	76.007	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 )