FMO DATABASE

FMODB ID: YQ2G2

Calculation Name: 1WSC-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WSC

Chain ID: A

ChEMBL ID:

UniProt ID: Q976G0

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	225
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2670076.302857
FMO2-HF: Nuclear repulsion	2582067.77452
FMO2-HF: Total energy	-88008.528337
FMO2-MP2: Total energy	-88267.891115

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.
9.619	-0.447	22.335	-7.578	-4.693	-0.048

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 : 0.120 / q_NPA : 0.011

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	GLU	-1	-0.901	-0.930	3.846	-0.771	0.128	-0.001	-0.462	-0.436	-0.001
4	A	5	GLN	0	-0.070	-0.064	5.797	0.405	0.405	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.043	-0.009	3.151	0.046	0.517	0.074	-0.244	-0.302	0.001
6	A	7	VAL	0	0.003	0.046	2.218	10.884	-2.798	20.432	-4.622	-2.128	-0.028
7	A	8	ALA	0	0.023	0.008	2.445	-0.402	0.040	1.298	-1.023	-0.717	-0.007
8	A	9	VAL	0	0.060	0.021	3.879	-0.734	-0.811	0.010	-0.010	0.076	0.000
9	A	10	ASN	0	-0.050	-0.012	5.884	-0.092	-0.092	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.809	-0.931	2.699	-1.455	0.265	0.518	-1.152	-1.086	-0.013
11	A	12	LEU	0	-0.082	-0.034	7.331	-0.186	-0.186	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.056	0.045	10.195	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.842	-0.953	13.401	0.099	0.099	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.030	-0.004	16.140	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.017	0.002	10.899	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.018	0.019	14.184	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.881	0.952	15.945	-0.080	-0.080	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.013	-0.006	15.793	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.014	-0.009	12.386	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.041	0.022	16.719	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.910	0.961	20.138	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.005	0.013	16.386	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.017	0.016	20.313	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.792	0.903	21.772	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.807	-0.935	24.012	0.017	0.017	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.022	-0.017	22.299	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.003	0.010	24.923	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.014	0.014	27.511	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.058	-0.028	27.642	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.921	0.957	27.107	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.032	0.005	30.706	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.045	-0.017	32.809	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.098	-0.044	32.566	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.007	-0.001	27.584	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.934	0.953	31.641	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.019	0.008	26.028	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.042	0.045	27.397	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.013	-0.008	22.793	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.881	-0.936	23.109	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.846	-0.933	22.592	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.113	-0.047	21.906	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.023	0.010	18.623	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.022	-0.012	18.479	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.075	-0.040	19.581	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.034	-0.006	16.785	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.011	-0.023	16.105	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.848	-0.917	11.699	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	49	PRO	0	0.017	-0.018	9.623	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.006	0.010	6.787	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.004	0.002	8.375	0.046	0.046	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.010	-0.008	10.347	0.061	0.061	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.909	0.983	3.269	1.455	1.616	0.004	-0.065	-0.100	0.000
53	A	54	LYS	1	0.908	0.945	6.890	0.386	0.386	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.025	0.012	6.363	0.161	0.161	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.017	-0.001	8.654	-0.084	-0.084	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.034	0.010	11.995	0.045	0.045	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.021	0.024	14.595	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.036	-0.015	18.127	0.010	0.010	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.001	0.002	20.751	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.006	-0.004	23.919	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.796	-0.871	26.557	0.072	0.072	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.038	-0.024	29.298	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	TYR	0	0.029	-0.010	31.882	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.000	-0.007	33.414	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.040	-0.017	35.322	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	ASN	0	0.000	0.000	35.635	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.011	-0.007	33.964	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.038	-0.048	29.662	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.016	0.008	32.817	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.004	0.021	28.542	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.774	0.846	29.660	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.011	0.026	28.713	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	CYS	0	-0.077	-0.042	23.826	0.008	0.008	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.031	0.034	21.892	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.031	-0.012	19.258	0.009	0.009	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.077	-0.020	16.959	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.037	-0.006	15.209	0.015	0.015	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.965	-0.962	15.840	0.012	0.012	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.012	-0.002	14.296	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.044	-0.017	9.047	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.015	-0.015	11.598	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.017	0.011	10.750	0.035	0.035	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.053	0.020	8.324	0.031	0.031	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.860	0.926	11.799	0.084	0.084	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.915	-0.964	14.698	-0.071	-0.071	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.061	-0.023	13.022	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.032	0.010	14.448	0.007	0.007	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.022	-0.008	17.020	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.953	0.967	19.388	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.008	0.002	18.853	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.037	0.032	20.727	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.021	-0.014	22.727	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.014	0.006	23.704	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.002	0.004	23.872	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.014	-0.013	25.794	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.061	-0.052	28.511	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.017	-0.014	27.380	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.709	-0.792	28.632	0.043	0.043	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.007	-0.011	29.658	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.779	0.844	28.142	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.012	0.003	31.038	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.009	0.006	34.783	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.037	0.016	33.324	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.034	-0.012	30.111	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.009	-0.008	33.565	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.934	0.932	35.358	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.000	0.001	36.369	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.760	-0.846	34.925	0.029	0.029	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.014	0.012	28.463	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.870	-0.949	31.763	0.027	0.027	0.000	0.000	0.000	0.000
111	A	112	ASN	0	-0.055	-0.026	33.750	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.026	-0.003	28.643	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.027	-0.001	26.302	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.024	-0.034	22.028	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.841	-0.914	20.448	0.117	0.117	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.018	-0.014	15.576	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.008	0.011	14.957	0.017	0.017	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.034	-0.017	9.376	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.007	-0.006	10.717	0.039	0.039	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.009	0.003	5.545	-0.105	-0.105	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.974	0.982	6.442	0.005	0.005	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.023	0.016	7.761	0.058	0.058	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.142	-0.103	4.975	-0.356	-0.356	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.904	-0.960	10.167	0.044	0.044	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.046	-0.018	12.465	0.008	0.008	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.951	-0.969	14.334	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.007	0.002	16.407	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.884	-0.947	18.823	0.008	0.008	0.000	0.000	0.000	0.000
129	A	130	ASN	0	-0.050	-0.026	21.976	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.878	0.929	20.928	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	132	TRP	0	0.090	0.037	23.488	0.007	0.007	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-1.012	-1.009	20.102	0.064	0.064	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.031	-0.016	18.231	0.011	0.011	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.025	0.006	18.832	0.018	0.018	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.949	0.979	19.283	-0.075	-0.075	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.844	0.937	14.894	-0.090	-0.090	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.061	-0.019	14.037	0.041	0.041	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.921	0.968	14.861	-0.248	-0.248	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.018	0.010	16.195	0.027	0.027	0.000	0.000	0.000	0.000
140	A	141	GLY	0	-0.002	-0.003	18.037	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.995	-1.016	12.726	0.362	0.362	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.837	-0.932	11.642	0.445	0.445	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.007	0.004	13.039	-0.042	-0.042	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.010	-0.027	14.239	0.015	0.015	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.016	-0.007	14.689	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.010	0.008	17.671	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.903	-0.967	18.633	0.046	0.046	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.020	-0.009	22.059	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.014	0.012	24.460	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.005	-0.030	25.312	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.026	-0.015	26.331	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.019	0.026	26.862	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.041	0.007	21.464	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.030	0.028	22.153	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.036	-0.016	16.580	0.008	0.008	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.009	-0.015	18.729	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.022	-0.006	16.659	0.021	0.021	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.000	-0.011	14.161	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.091	0.036	16.712	0.010	0.010	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.014	0.007	19.958	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.032	0.016	19.482	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	163	MET	0	-0.014	0.019	20.423	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.897	-0.948	23.187	0.096	0.096	0.000	0.000	0.000	0.000
164	A	165	TYR	0	-0.063	-0.029	25.677	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	222	CYS	0	-0.086	-0.007	26.609	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	167	TRP	0	0.017	0.009	24.091	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.803	-0.867	24.540	0.092	0.092	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.765	-0.933	19.777	0.152	0.152	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.908	-0.964	22.347	0.077	0.077	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.038	-0.030	24.874	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	172	PHE	0	-0.013	-0.001	17.497	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.005	-0.002	19.302	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.003	0.011	22.777	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.895	-0.970	25.333	0.061	0.061	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.059	-0.043	20.321	0.001	0.001	0.000	0.000	0.000	0.000
176	A	186	CYS	0	-0.059	-0.015	23.651	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.032	0.033	25.679	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.830	0.925	23.688	-0.082	-0.082	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.024	-0.009	24.300	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.030	-0.007	26.158	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.078	-0.040	25.694	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.867	-0.944	29.560	0.034	0.034	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.005	-0.007	29.016	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.919	-0.955	28.019	0.045	0.045	0.000	0.000	0.000	0.000
185	A	187	TRP	0	0.077	0.013	22.666	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.032	-0.003	23.631	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	ASN	0	0.001	0.007	26.182	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	190	ASN	0	0.049	0.003	24.011	0.004	0.004	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.882	0.948	23.827	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.014	0.008	22.305	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.914	0.979	18.542	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	194	ILE	0	0.060	0.028	16.603	0.005	0.005	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.902	0.967	12.710	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.956	0.993	9.685	-0.359	-0.359	0.000	0.000	0.000	0.000
195	A	197	PHE	0	-0.039	-0.015	9.094	0.014	0.014	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.048	0.041	7.052	0.195	0.195	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.044	-0.003	10.158	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.061	-0.019	11.472	0.016	0.016	0.000	0.000	0.000	0.000
199	A	201	ILE	0	0.034	0.025	13.606	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.014	0.017	12.698	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.896	0.929	18.408	-0.112	-0.112	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.771	-0.860	22.092	0.057	0.057	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.858	-0.926	25.005	0.066	0.066	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.926	0.936	27.751	-0.045	-0.045	0.000	0.000	0.000	0.000
205	A	207	PRO	0	-0.016	0.000	28.575	0.002	0.002	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.875	0.949	27.542	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	209	SER	0	-0.094	-0.033	26.486	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.890	-0.963	25.361	0.050	0.050	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.903	0.957	24.467	-0.054	-0.054	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.005	0.009	18.221	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.019	0.007	22.063	0.004	0.004	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.028	-0.015	16.140	0.010	0.010	0.000	0.000	0.000	0.000
213	A	215	ILE	0	0.008	0.010	18.374	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.941	0.956	14.577	-0.251	-0.251	0.000	0.000	0.000	0.000
215	A	217	PRO	0	-0.011	-0.004	14.784	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.010	-0.004	16.657	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.878	-0.944	18.453	0.161	0.161	0.000	0.000	0.000	0.000
218	A	220	VAL	0	-0.029	-0.008	20.944	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.965	0.980	23.235	-0.082	-0.082	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.992	0.983	28.164	-0.077	-0.077	0.000	0.000	0.000	0.000
221	A	224	LYS	1	0.864	0.913	30.658	-0.064	-0.064	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.964	-0.983	30.688	0.076	0.076	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.943	-0.975	30.244	0.081	0.081	0.000	0.000	0.000	0.000
224	A	227	ILE	0	-0.066	-0.030	33.786	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	228	NME	0	-0.002	0.008	37.253	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 )