FMO DATABASE

FMODB ID: ZY2LN

Calculation Name: 4OK0-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OK0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZKK2

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	227
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2842719.216283
FMO2-HF: Nuclear repulsion	2751269.366668
FMO2-HF: Total energy	-91449.849616
FMO2-MP2: Total energy	-91715.336246

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:11:ACE )

Summations of interaction energy for fragment #1(A:11: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.
1.003	1.883	-0.005	-0.407	-0.467	-0.001

Interaction energy analysis for fragmet #1(A:11:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.007

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	13	SER	0	0.021	0.025	3.851	1.046	1.926	-0.005	-0.407	-0.467	-0.001
4	A	14	GLU	-1	-0.851	-0.948	6.476	-0.341	-0.341	0.000	0.000	0.000	0.000
5	A	15	GLN	0	-0.087	-0.031	10.074	-0.111	-0.111	0.000	0.000	0.000	0.000
6	A	16	ALA	0	0.072	0.029	7.294	0.049	0.049	0.000	0.000	0.000	0.000
7	A	17	LEU	0	0.028	0.024	7.423	0.088	0.088	0.000	0.000	0.000	0.000
8	A	18	ASN	0	-0.031	-0.027	9.906	0.149	0.149	0.000	0.000	0.000	0.000
9	A	19	HIS	0	0.007	0.041	12.172	0.078	0.078	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.799	-0.873	9.769	-0.836	-0.836	0.000	0.000	0.000	0.000
11	A	21	LYS	1	0.862	0.931	12.890	0.365	0.365	0.000	0.000	0.000	0.000
12	A	22	LEU	0	-0.016	-0.005	15.348	0.061	0.061	0.000	0.000	0.000	0.000
13	A	23	MET	0	-0.012	-0.001	13.291	0.062	0.062	0.000	0.000	0.000	0.000
14	A	24	ARG	1	0.952	0.979	13.569	0.439	0.439	0.000	0.000	0.000	0.000
15	A	25	ALA	0	-0.035	-0.003	17.978	0.037	0.037	0.000	0.000	0.000	0.000
16	A	26	ILE	0	0.005	-0.003	20.739	0.030	0.030	0.000	0.000	0.000	0.000
17	A	27	VAL	0	0.013	-0.008	19.791	0.023	0.023	0.000	0.000	0.000	0.000
18	A	28	LYS	1	0.941	0.965	20.241	0.199	0.199	0.000	0.000	0.000	0.000
19	A	29	ASN	0	-0.017	0.002	23.536	0.020	0.020	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.008	-0.005	25.112	0.014	0.014	0.000	0.000	0.000	0.000
21	A	31	ALA	0	0.037	0.038	26.197	0.008	0.008	0.000	0.000	0.000	0.000
22	A	32	ASP	-1	-0.856	-0.904	27.910	-0.092	-0.092	0.000	0.000	0.000	0.000
23	A	33	THR	0	-0.085	-0.057	29.826	0.007	0.007	0.000	0.000	0.000	0.000
24	A	34	PRO	0	-0.014	-0.040	31.299	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	35	MET	0	-0.040	-0.003	27.465	0.000	0.000	0.000	0.000	0.000	0.000
26	A	36	VAL	0	0.009	0.013	26.243	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	37	LEU	0	-0.013	0.005	18.670	0.001	0.001	0.000	0.000	0.000	0.000
28	A	38	LYS	1	0.867	0.912	22.657	0.125	0.125	0.000	0.000	0.000	0.000
29	A	39	GLY	0	0.054	0.023	20.743	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	40	GLU	-1	-0.849	-0.940	15.620	-0.199	-0.199	0.000	0.000	0.000	0.000
31	A	41	THR	0	0.037	-0.005	14.940	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	42	ALA	0	-0.014	0.014	16.172	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	43	LEU	0	0.001	0.009	15.695	0.002	0.002	0.000	0.000	0.000	0.000
34	A	44	TYR	0	-0.081	-0.077	8.108	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	45	LEU	0	-0.051	-0.042	12.960	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	46	GLY	0	-0.050	-0.019	15.156	0.022	0.022	0.000	0.000	0.000	0.000
37	A	47	TYR	0	-0.020	-0.039	16.097	0.032	0.032	0.000	0.000	0.000	0.000
38	A	48	GLY	0	0.046	0.038	12.652	0.032	0.032	0.000	0.000	0.000	0.000
39	A	49	LEU	0	-0.043	-0.003	11.321	0.014	0.014	0.000	0.000	0.000	0.000
40	A	50	ASN	0	0.001	-0.005	8.194	-0.143	-0.143	0.000	0.000	0.000	0.000
41	A	51	ARG	1	0.821	0.881	7.131	0.377	0.377	0.000	0.000	0.000	0.000
42	A	52	PHE	0	0.009	0.013	6.853	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	53	SER	0	-0.019	-0.041	8.520	0.219	0.219	0.000	0.000	0.000	0.000
44	A	54	GLU	-1	-0.914	-0.964	12.307	-0.528	-0.528	0.000	0.000	0.000	0.000
45	A	55	ASP	-1	-0.861	-0.910	14.571	-0.221	-0.221	0.000	0.000	0.000	0.000
46	A	56	LEU	0	-0.041	-0.016	17.921	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	57	ASP	-1	-0.844	-0.913	20.446	-0.165	-0.165	0.000	0.000	0.000	0.000
48	A	58	PHE	0	-0.015	-0.035	22.964	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	59	ASP	-1	-0.808	-0.893	25.868	-0.096	-0.096	0.000	0.000	0.000	0.000
50	A	60	CYS	0	-0.035	-0.036	29.193	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	61	HIS	0	0.033	0.020	32.014	0.006	0.006	0.000	0.000	0.000	0.000
52	A	62	LYS	1	0.960	0.990	35.365	0.071	0.071	0.000	0.000	0.000	0.000
53	A	63	LYS	1	0.921	0.966	35.212	0.068	0.068	0.000	0.000	0.000	0.000
54	A	64	ILE	0	0.022	0.011	30.822	0.003	0.003	0.000	0.000	0.000	0.000
55	A	65	ASN	0	0.016	0.004	34.971	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	66	LEU	0	0.046	0.029	27.872	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	67	LEU	0	0.048	0.012	30.047	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	68	GLY	0	-0.009	0.000	30.793	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	69	ARG	1	0.811	0.901	29.056	0.102	0.102	0.000	0.000	0.000	0.000
60	A	70	VAL	0	0.028	0.011	24.991	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.935	0.961	26.485	0.092	0.092	0.000	0.000	0.000	0.000
62	A	72	SER	0	-0.032	-0.018	28.174	0.000	0.000	0.000	0.000	0.000	0.000
63	A	73	ALA	0	-0.027	-0.001	24.321	0.000	0.000	0.000	0.000	0.000	0.000
64	A	74	ILE	0	-0.032	0.001	22.891	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	75	PRO	0	0.012	0.026	19.736	0.012	0.012	0.000	0.000	0.000	0.000
66	A	76	ASN	0	0.041	-0.008	22.389	0.001	0.001	0.000	0.000	0.000	0.000
67	A	77	GLY	0	-0.048	-0.035	19.763	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	78	ILE	0	-0.017	0.016	17.098	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	79	ILE	0	-0.011	-0.007	20.948	0.022	0.022	0.000	0.000	0.000	0.000
70	A	80	LEU	0	-0.006	0.001	23.391	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	81	ASN	0	-0.031	-0.015	24.390	0.015	0.015	0.000	0.000	0.000	0.000
72	A	82	ASP	-1	-0.874	-0.946	26.598	-0.095	-0.095	0.000	0.000	0.000	0.000
73	A	83	ILE	0	-0.076	-0.034	26.772	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	84	HIS	0	0.022	0.020	28.366	0.005	0.005	0.000	0.000	0.000	0.000
75	A	85	ILE	0	0.014	-0.009	29.561	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	86	LYS	1	0.888	0.969	28.077	0.112	0.112	0.000	0.000	0.000	0.000
77	A	87	LYS	1	0.907	0.938	31.882	0.079	0.079	0.000	0.000	0.000	0.000
78	A	88	ASP	-1	-0.869	-0.922	32.908	-0.084	-0.084	0.000	0.000	0.000	0.000
79	A	89	THR	0	-0.024	-0.015	35.486	0.006	0.006	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.884	-0.945	37.111	-0.059	-0.059	0.000	0.000	0.000	0.000
81	A	91	SER	0	-0.055	-0.025	36.474	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	92	VAL	0	-0.030	-0.017	30.977	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	93	GLY	0	0.035	0.026	31.266	0.005	0.005	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.773	0.842	27.490	0.099	0.099	0.000	0.000	0.000	0.000
85	A	95	TYR	0	0.011	-0.005	26.860	0.010	0.010	0.000	0.000	0.000	0.000
86	A	96	MET	0	-0.001	-0.001	24.766	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	97	VAL	0	0.027	0.022	22.747	0.014	0.014	0.000	0.000	0.000	0.000
88	A	98	ARG	1	0.972	0.983	22.452	0.113	0.113	0.000	0.000	0.000	0.000
89	A	99	TYR	0	-0.043	-0.057	15.807	0.014	0.014	0.000	0.000	0.000	0.000
90	A	100	ALA	0	0.079	0.042	20.158	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	101	THR	0	-0.016	0.000	16.113	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	102	LYS	1	0.909	0.951	17.428	0.231	0.231	0.000	0.000	0.000	0.000
93	A	103	ASP	-1	-0.828	-0.909	15.710	-0.229	-0.229	0.000	0.000	0.000	0.000
94	A	104	ASN	0	-0.014	-0.020	16.392	0.020	0.020	0.000	0.000	0.000	0.000
95	A	105	LYS	1	0.984	0.984	18.480	0.083	0.083	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.957	-0.967	17.963	-0.168	-0.168	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.930	-0.958	19.448	-0.159	-0.159	0.000	0.000	0.000	0.000
98	A	108	GLN	0	-0.009	-0.005	15.737	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	109	THR	0	-0.058	-0.049	18.593	0.030	0.030	0.000	0.000	0.000	0.000
100	A	110	LEU	0	0.028	0.020	17.759	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	111	LYS	1	0.929	0.967	19.956	0.214	0.214	0.000	0.000	0.000	0.000
102	A	112	LEU	0	0.013	0.013	21.375	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	113	GLU	-1	-0.768	-0.843	23.893	-0.103	-0.103	0.000	0.000	0.000	0.000
104	A	114	ILE	0	-0.009	-0.008	25.934	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	115	SER	0	-0.010	0.001	28.659	0.009	0.009	0.000	0.000	0.000	0.000
106	A	116	TYR	0	0.005	-0.029	31.069	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	117	ARG	1	0.938	0.965	34.091	0.065	0.065	0.000	0.000	0.000	0.000
108	A	118	ASP	-1	-0.879	-0.931	33.694	-0.065	-0.065	0.000	0.000	0.000	0.000
109	A	119	ALA	0	-0.038	-0.019	32.369	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	120	PRO	0	0.008	0.012	29.406	0.005	0.005	0.000	0.000	0.000	0.000
111	A	121	LYS	1	0.944	0.987	32.594	0.056	0.056	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.812	-0.919	33.511	-0.081	-0.081	0.000	0.000	0.000	0.000
113	A	123	SER	0	-0.031	-0.016	33.326	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.879	-0.973	31.289	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	125	VAL	0	-0.027	-0.005	27.962	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	126	ASN	0	-0.017	-0.005	24.403	0.015	0.015	0.000	0.000	0.000	0.000
117	A	127	VAL	0	-0.013	-0.017	25.341	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	128	ILE	0	0.012	0.016	19.426	0.009	0.009	0.000	0.000	0.000	0.000
119	A	129	GLU	-1	-0.909	-0.957	18.449	-0.163	-0.163	0.000	0.000	0.000	0.000
120	A	130	GLY	0	-0.069	-0.036	21.662	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	131	MET	0	-0.045	-0.015	17.674	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	132	ARG	1	0.825	0.906	23.302	0.105	0.105	0.000	0.000	0.000	0.000
123	A	133	ILE	0	-0.015	-0.005	19.699	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	134	ALA	0	0.018	0.009	23.863	0.015	0.015	0.000	0.000	0.000	0.000
125	A	135	LYS	1	0.913	0.998	23.793	0.067	0.067	0.000	0.000	0.000	0.000
126	A	136	ILE	0	0.053	0.026	20.425	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.798	-0.886	23.915	-0.067	-0.067	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.888	0.963	27.008	0.083	0.083	0.000	0.000	0.000	0.000
129	A	139	ILE	0	-0.044	-0.021	20.428	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	140	ILE	0	0.015	0.005	23.469	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.832	-0.911	24.689	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	142	ASN	0	-0.004	-0.017	25.136	0.007	0.007	0.000	0.000	0.000	0.000
133	A	143	LYS	1	0.820	0.912	18.070	0.154	0.154	0.000	0.000	0.000	0.000
134	A	144	LEU	0	0.030	0.020	24.033	0.003	0.003	0.000	0.000	0.000	0.000
135	A	145	CYS	0	-0.001	0.014	26.887	0.005	0.005	0.000	0.000	0.000	0.000
136	A	146	ALA	0	-0.053	-0.031	24.545	0.002	0.002	0.000	0.000	0.000	0.000
137	A	147	CYS	0	-0.097	-0.050	23.882	0.003	0.003	0.000	0.000	0.000	0.000
138	A	148	PHE	0	-0.054	-0.028	25.999	0.007	0.007	0.000	0.000	0.000	0.000
139	A	149	ASP	-1	-0.793	-0.877	29.211	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	150	GLY	0	0.041	0.029	31.030	0.001	0.001	0.000	0.000	0.000	0.000
141	A	151	GLU	-1	-0.989	-0.995	32.297	-0.043	-0.043	0.000	0.000	0.000	0.000
142	A	152	HIS	0	-0.079	-0.041	30.327	0.005	0.005	0.000	0.000	0.000	0.000
143	A	153	THR	0	-0.038	0.010	28.878	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	154	ARG	1	0.783	0.864	21.437	0.119	0.119	0.000	0.000	0.000	0.000
145	A	155	THR	0	0.029	0.015	24.121	0.004	0.004	0.000	0.000	0.000	0.000
146	A	156	LYS	1	0.881	0.935	18.132	0.147	0.147	0.000	0.000	0.000	0.000
147	A	157	ALA	0	0.083	0.037	17.498	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	158	ARG	1	0.820	0.887	14.463	0.258	0.258	0.000	0.000	0.000	0.000
149	A	159	ASP	-1	-0.764	-0.845	16.626	-0.126	-0.126	0.000	0.000	0.000	0.000
150	A	160	LEU	0	0.024	0.029	19.080	0.004	0.004	0.000	0.000	0.000	0.000
151	A	161	PHE	0	0.027	-0.002	10.255	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	162	ASP	-1	-0.733	-0.862	14.802	-0.215	-0.215	0.000	0.000	0.000	0.000
153	A	163	LEU	0	-0.002	0.003	16.746	0.005	0.005	0.000	0.000	0.000	0.000
154	A	164	HIS	0	-0.055	-0.021	16.293	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	165	PHE	0	0.023	0.011	13.387	0.004	0.004	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.038	-0.038	16.556	0.006	0.006	0.000	0.000	0.000	0.000
157	A	167	ALA	0	-0.024	-0.010	19.685	0.007	0.007	0.000	0.000	0.000	0.000
158	A	168	LYS	1	0.945	0.973	15.674	-0.056	-0.056	0.000	0.000	0.000	0.000
159	A	169	HIS	0	-0.048	-0.025	14.655	0.009	0.009	0.000	0.000	0.000	0.000
160	A	170	TYR	0	-0.051	-0.041	17.276	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	171	GLU	-1	-0.903	-0.950	22.157	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	172	GLU	-1	-0.901	-0.957	24.738	-0.041	-0.041	0.000	0.000	0.000	0.000
163	A	173	HIS	1	0.747	0.857	24.220	0.059	0.059	0.000	0.000	0.000	0.000
164	A	174	PHE	0	0.009	0.019	23.474	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	175	ASN	0	0.039	0.025	28.532	0.005	0.005	0.000	0.000	0.000	0.000
166	A	176	LEU	0	0.025	-0.006	31.962	0.000	0.000	0.000	0.000	0.000	0.000
167	A	177	ASP	-1	-0.860	-0.942	33.644	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	178	LEU	0	0.025	0.011	28.128	0.000	0.000	0.000	0.000	0.000	0.000
169	A	179	ALA	0	0.012	0.007	29.350	0.000	0.000	0.000	0.000	0.000	0.000
170	A	180	SER	0	-0.060	-0.026	30.416	0.004	0.004	0.000	0.000	0.000	0.000
171	A	181	ARG	1	0.781	0.865	30.743	0.051	0.051	0.000	0.000	0.000	0.000
172	A	182	LEU	0	0.016	0.022	24.031	0.000	0.000	0.000	0.000	0.000	0.000
173	A	183	LYS	1	0.936	0.964	28.091	0.011	0.011	0.000	0.000	0.000	0.000
174	A	184	ASP	-1	-0.916	-0.967	30.218	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	185	PHE	0	-0.015	-0.011	23.419	0.001	0.001	0.000	0.000	0.000	0.000
176	A	186	SER	0	-0.067	-0.048	25.907	0.003	0.003	0.000	0.000	0.000	0.000
177	A	187	LYS	1	0.869	0.949	27.536	0.021	0.021	0.000	0.000	0.000	0.000
178	A	188	ASP	-1	-0.918	-0.964	30.076	0.004	0.004	0.000	0.000	0.000	0.000
179	A	189	PRO	0	0.027	0.001	26.085	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	190	ASP	-1	-0.853	-0.928	26.201	0.021	0.021	0.000	0.000	0.000	0.000
181	A	191	LYS	1	0.871	0.942	27.900	0.017	0.017	0.000	0.000	0.000	0.000
182	A	192	LEU	0	-0.012	0.009	23.944	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	193	VAL	0	0.026	0.006	22.770	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	194	SER	0	-0.041	-0.034	24.154	0.000	0.000	0.000	0.000	0.000	0.000
185	A	195	ASP	-1	-0.919	-0.952	26.070	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	196	TYR	0	-0.022	-0.022	20.761	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	197	LEU	0	0.004	0.019	20.613	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	198	VAL	0	-0.014	-0.027	20.775	0.002	0.002	0.000	0.000	0.000	0.000
189	A	199	ASP	-1	-0.799	-0.913	19.405	-0.100	-0.100	0.000	0.000	0.000	0.000
190	A	200	VAL	0	0.036	0.017	15.456	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	201	LYS	1	0.875	0.940	15.964	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	202	LEU	0	-0.006	-0.017	16.841	0.002	0.002	0.000	0.000	0.000	0.000
193	A	203	ASP	-1	-0.789	-0.854	13.986	-0.245	-0.245	0.000	0.000	0.000	0.000
194	A	204	ALA	0	0.000	-0.001	11.446	0.018	0.018	0.000	0.000	0.000	0.000
195	A	205	LEU	0	-0.077	-0.040	9.384	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	206	LEU	0	-0.005	-0.011	9.494	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	207	ASN	0	-0.077	-0.026	11.497	0.080	0.080	0.000	0.000	0.000	0.000
198	A	208	GLN	0	-0.003	0.002	8.101	0.023	0.023	0.000	0.000	0.000	0.000
199	A	209	ILE	0	-0.055	-0.032	6.018	0.101	0.101	0.000	0.000	0.000	0.000
200	A	210	MET	0	-0.038	-0.001	9.216	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	211	ASP	-1	-0.812	-0.890	12.759	0.116	0.116	0.000	0.000	0.000	0.000
202	A	212	LEU	0	-0.058	-0.024	15.941	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	213	GLU	-1	-0.887	-0.962	18.598	0.054	0.054	0.000	0.000	0.000	0.000
204	A	214	GLU	-1	-0.931	-0.960	16.936	0.120	0.120	0.000	0.000	0.000	0.000
205	A	215	THR	0	-0.033	-0.017	16.544	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	216	ALA	0	-0.011	-0.014	18.861	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	217	LEU	0	-0.026	-0.001	22.310	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	218	GLU	-1	-0.865	-0.938	19.160	0.060	0.060	0.000	0.000	0.000	0.000
209	A	219	LEU	0	-0.005	-0.002	21.454	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	220	GLY	0	0.057	0.041	22.963	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	221	VAL	0	-0.051	-0.031	25.783	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	222	MET	0	-0.017	-0.009	20.037	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	223	ALA	0	0.040	0.032	25.729	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	224	GLN	0	-0.019	-0.012	27.597	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	225	LEU	0	-0.045	-0.026	27.854	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	226	ILE	0	0.031	0.025	25.219	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	227	HIS	0	-0.008	-0.008	29.812	0.000	0.000	0.000	0.000	0.000	0.000
218	A	228	LYS	1	0.909	0.953	32.716	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	229	LYS	1	0.940	0.971	31.602	0.005	0.005	0.000	0.000	0.000	0.000
220	A	230	LEU	0	-0.005	-0.008	31.364	0.000	0.000	0.000	0.000	0.000	0.000
221	A	231	GLU	-1	-0.929	-0.972	35.386	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	232	LYS	1	0.851	0.943	37.139	0.000	0.000	0.000	0.000	0.000	0.000
223	A	233	LEU	0	-0.076	-0.021	39.112	0.000	0.000	0.000	0.000	0.000	0.000
224	A	234	GLU	-1	-0.946	-0.971	37.591	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	235	HIS	0	-0.011	-0.013	39.140	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	236	HIS	0	0.002	-0.002	35.719	0.002	0.002	0.000	0.000	0.000	0.000
227	A	237	NME	0	-0.016	0.004	38.139	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:11:ACE )