FMO DATABASE

FMODB ID: VRL21

Calculation Name: 1WSC-A-Xray372

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: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2659881.371698
FMO2-HF: Nuclear repulsion	2572043.501519
FMO2-HF: Total energy	-87837.870178
FMO2-MP2: Total energy	-88096.693776

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:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-7.553	-19.056	39.328	-14.626	-13.195	0.058

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.091 / q_NPA : 0.064

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	5	GLN	0	-0.067	-0.063	3.357	-0.622	3.014	0.013	-1.869	-1.779	0.007
4	A	6	LEU	0	-0.047	-0.015	1.645	1.033	-0.951	11.817	-4.283	-5.550	0.000
5	A	7	VAL	0	0.007	0.001	2.489	-5.720	-4.902	1.522	-0.514	-1.825	-0.019
6	A	8	ALA	0	0.018	0.017	4.101	0.709	0.937	-0.001	-0.032	-0.196	0.000
7	A	9	VAL	0	0.068	0.019	5.232	0.137	0.183	-0.001	0.000	-0.044	0.000
8	A	10	ASN	0	-0.052	-0.015	7.946	-0.400	-0.400	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.819	-0.933	5.308	-5.581	-5.581	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.084	-0.035	10.015	0.048	0.048	0.000	0.000	0.000	0.000
11	A	13	ASN	0	0.055	0.046	12.500	0.256	0.256	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.844	-0.953	15.894	-0.314	-0.314	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.029	-0.005	18.379	0.062	0.062	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.019	0.003	12.960	0.017	0.017	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.019	0.019	16.240	0.018	0.018	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.880	0.952	18.029	0.385	0.385	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.015	-0.006	17.428	0.039	0.039	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.014	-0.009	14.008	0.037	0.037	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.041	0.023	18.166	0.054	0.054	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.908	0.961	21.713	0.420	0.420	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.004	0.013	17.430	0.026	0.026	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.016	0.015	21.463	0.035	0.035	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.795	0.904	22.783	0.202	0.202	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.809	-0.935	24.870	-0.325	-0.325	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.022	-0.017	22.950	0.008	0.008	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.002	0.009	25.509	0.022	0.022	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.017	0.015	28.214	0.017	0.017	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.059	-0.028	28.064	0.010	0.010	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.917	0.956	27.107	0.221	0.221	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.030	0.006	31.038	0.016	0.016	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.046	-0.018	33.310	0.013	0.013	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.095	-0.043	33.413	0.003	0.003	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.004	0.001	28.321	0.000	0.000	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.931	0.951	32.159	0.172	0.172	0.000	0.000	0.000	0.000
35	A	37	ILE	0	0.019	0.009	26.434	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.043	0.046	27.097	0.006	0.006	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.015	-0.007	23.078	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.884	-0.938	22.598	-0.431	-0.431	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.848	-0.934	22.293	-0.473	-0.473	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.110	-0.046	22.612	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.021	0.010	18.877	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.022	-0.013	18.520	-0.103	-0.103	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.077	-0.040	19.414	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.033	-0.005	17.491	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.012	-0.023	16.256	-0.109	-0.109	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.846	-0.916	12.963	-1.639	-1.639	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.015	-0.019	10.088	-0.085	-0.085	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.005	0.011	8.327	-0.475	-0.475	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.003	0.003	9.251	-0.121	-0.121	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.011	-0.010	10.350	0.450	0.450	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.904	0.981	4.160	7.198	7.294	-0.001	-0.006	-0.088	0.000
52	A	54	LYS	1	0.912	0.946	6.097	2.275	2.275	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.025	0.012	6.536	-0.413	-0.413	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.012	-0.001	9.044	0.047	0.047	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.027	0.007	12.143	-0.092	-0.092	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.020	0.024	15.090	0.056	0.056	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.034	-0.014	18.591	-0.056	-0.056	0.000	0.000	0.000	0.000
58	A	60	THR	0	0.001	0.002	21.476	0.024	0.024	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.011	-0.005	24.590	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.792	-0.870	27.237	0.058	0.058	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.038	-0.024	30.129	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	64	TYR	0	0.030	-0.010	32.985	0.006	0.006	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.001	-0.007	34.463	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	GLY	0	-0.038	-0.018	36.370	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	67	ASN	0	0.000	-0.001	36.586	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.011	-0.007	34.735	0.008	0.008	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.036	-0.048	30.411	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	70	SER	0	0.016	0.009	33.595	0.017	0.017	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.006	0.020	28.950	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.775	0.846	30.303	0.013	0.013	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.012	0.026	29.253	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	74	CYS	0	-0.078	-0.042	24.114	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	75	ILE	0	0.031	0.034	22.301	0.016	0.016	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.031	-0.010	19.459	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.076	-0.021	16.990	0.022	0.022	0.000	0.000	0.000	0.000
76	A	78	VAL	0	0.038	-0.006	14.832	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.965	-0.962	15.123	0.538	0.538	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.013	-0.002	13.167	0.139	0.139	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.044	-0.016	7.636	-0.099	-0.099	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.016	-0.015	10.765	-0.091	-0.091	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.016	0.010	10.282	-0.124	-0.124	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.052	0.020	9.034	0.327	0.327	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.861	0.926	12.223	1.314	1.314	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.915	-0.964	14.698	-0.705	-0.705	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.062	-0.024	13.455	0.135	0.135	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.035	0.012	15.354	0.114	0.114	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.022	-0.008	17.745	0.077	0.077	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.951	0.966	18.724	0.261	0.261	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.010	0.004	19.442	0.045	0.045	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.037	0.032	21.314	0.036	0.036	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.023	-0.015	23.637	0.027	0.027	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.012	0.005	24.138	0.020	0.020	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.006	0.006	24.531	0.025	0.025	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.010	-0.011	26.418	0.013	0.013	0.000	0.000	0.000	0.000
95	A	97	PHE	0	-0.064	-0.054	29.122	0.003	0.003	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.023	-0.015	27.707	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.705	-0.790	29.019	0.107	0.107	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.011	-0.014	29.770	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.780	0.844	28.325	-0.119	-0.119	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.011	0.005	31.363	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	PRO	0	-0.010	0.006	35.213	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.036	0.016	33.972	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.032	-0.012	31.113	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.010	-0.008	34.433	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.932	0.931	36.347	0.105	0.105	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.001	0.001	37.449	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.761	-0.846	35.944	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.019	0.014	29.542	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.873	-0.951	33.118	-0.136	-0.136	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.055	-0.025	35.264	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.030	-0.004	29.715	0.013	0.013	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.021	0.000	27.399	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.026	-0.034	23.202	0.017	0.017	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.846	-0.915	21.265	0.049	0.049	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.017	-0.013	16.676	0.007	0.007	0.000	0.000	0.000	0.000
116	A	118	THR	0	0.013	0.013	15.319	0.007	0.007	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.040	-0.019	10.212	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.008	-0.005	10.837	0.087	0.087	0.000	0.000	0.000	0.000
119	A	121	THR	0	-0.002	0.007	5.164	-0.169	-0.169	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.969	0.980	5.710	-4.195	-4.195	0.000	0.000	0.000	0.000
121	A	123	PRO	0	0.026	0.016	6.163	1.947	1.947	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.139	-0.101	1.603	-5.772	-20.115	25.979	-7.922	-3.713	0.070
123	A	125	GLU	-1	-0.909	-0.962	6.728	1.705	1.705	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.046	-0.019	8.284	0.815	0.815	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.952	-0.969	10.149	1.478	1.478	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.010	0.003	12.163	-0.141	-0.141	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.886	-0.948	15.032	1.186	1.186	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.051	-0.025	18.210	-0.176	-0.176	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.878	0.929	16.804	-1.345	-1.345	0.000	0.000	0.000	0.000
130	A	132	TRP	0	0.089	0.037	19.875	0.040	0.040	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-1.010	-1.008	17.452	0.934	0.934	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.031	-0.016	14.969	0.099	0.099	0.000	0.000	0.000	0.000
133	A	135	PRO	0	0.028	0.007	16.239	0.145	0.145	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.947	0.978	17.562	-0.734	-0.734	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.842	0.937	12.352	-1.458	-1.458	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.056	-0.018	12.024	0.505	0.505	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.917	0.967	13.978	-0.895	-0.895	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.016	0.010	15.482	0.057	0.057	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.001	-0.003	17.497	-0.095	-0.095	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.992	-1.015	12.505	0.667	0.667	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.839	-0.933	10.709	2.340	2.340	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.006	0.005	12.135	-0.243	-0.243	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.011	-0.028	12.749	0.407	0.407	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.018	-0.007	12.435	-0.161	-0.161	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.013	0.009	15.024	0.176	0.176	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.903	-0.967	15.419	1.475	1.475	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.025	-0.010	18.796	0.036	0.036	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.018	0.014	20.851	-0.087	-0.087	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.005	-0.031	22.305	0.017	0.017	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.026	-0.016	23.263	0.005	0.005	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.018	0.027	23.667	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	154	SER	0	0.037	0.005	18.824	0.095	0.095	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.035	0.029	19.590	-0.103	-0.103	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.036	-0.016	15.135	0.154	0.154	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.013	-0.016	17.290	-0.168	-0.168	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.022	-0.006	16.068	0.159	0.159	0.000	0.000	0.000	0.000
157	A	159	PRO	0	0.007	-0.008	13.633	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	160	GLN	0	0.084	0.034	16.200	0.044	0.044	0.000	0.000	0.000	0.000
159	A	161	VAL	0	-0.012	0.007	19.657	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	162	PRO	0	0.033	0.016	18.641	-0.062	-0.062	0.000	0.000	0.000	0.000
161	A	163	MET	0	-0.014	0.018	20.311	-0.047	-0.047	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.899	-0.949	22.749	0.357	0.357	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.060	-0.028	25.124	-0.067	-0.067	0.000	0.000	0.000	0.000
164	A	166	CYS	0	-0.086	-0.007	26.084	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	167	TRP	0	0.016	0.010	22.967	0.008	0.008	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.802	-0.866	23.641	0.607	0.607	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.764	-0.933	18.786	0.889	0.889	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.910	-0.965	20.553	0.732	0.732	0.000	0.000	0.000	0.000
169	A	171	THR	0	-0.040	-0.031	22.759	0.006	0.006	0.000	0.000	0.000	0.000
170	A	172	PHE	0	-0.011	-0.001	16.267	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.008	-0.002	16.688	0.064	0.064	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.005	0.012	20.441	0.005	0.005	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.896	-0.971	23.670	0.523	0.523	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.058	-0.042	18.135	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	177	CYS	0	-0.059	-0.015	21.533	0.081	0.081	0.000	0.000	0.000	0.000
176	A	178	ILE	0	0.028	0.030	23.014	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.836	0.927	22.076	-0.682	-0.682	0.000	0.000	0.000	0.000
178	A	180	ALA	0	-0.024	-0.008	21.652	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.032	-0.008	23.609	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.075	-0.039	22.545	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.868	-0.944	26.551	0.467	0.467	0.000	0.000	0.000	0.000
182	A	184	PRO	0	0.007	-0.008	26.033	0.060	0.060	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.921	-0.956	25.233	0.617	0.617	0.000	0.000	0.000	0.000
184	A	187	TRP	0	0.079	0.014	19.472	0.087	0.087	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.033	-0.004	20.076	0.093	0.093	0.000	0.000	0.000	0.000
186	A	189	ASN	0	0.001	0.007	22.501	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	190	ASN	0	0.051	0.004	19.880	0.138	0.138	0.000	0.000	0.000	0.000
188	A	191	LYS	1	0.882	0.947	19.609	-0.536	-0.536	0.000	0.000	0.000	0.000
189	A	192	VAL	0	-0.018	0.007	18.760	0.005	0.005	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.921	0.981	14.659	-1.411	-1.411	0.000	0.000	0.000	0.000
191	A	194	ILE	0	0.055	0.026	13.493	-0.116	-0.116	0.000	0.000	0.000	0.000
192	A	195	LYS	1	0.906	0.968	9.732	-2.335	-2.335	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.960	0.994	7.639	-4.418	-4.418	0.000	0.000	0.000	0.000
194	A	197	PHE	0	-0.047	-0.018	7.968	1.139	1.139	0.000	0.000	0.000	0.000
195	A	198	GLN	0	0.053	0.043	6.496	-0.455	-0.455	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.043	-0.003	9.824	-0.056	-0.056	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.059	-0.018	12.046	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	201	ILE	0	0.030	0.023	14.322	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	202	PHE	0	0.017	0.019	14.282	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.889	0.927	19.621	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.767	-0.858	23.290	-0.183	-0.183	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.857	-0.926	26.486	-0.088	-0.088	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.927	0.936	29.137	0.110	0.110	0.000	0.000	0.000	0.000
204	A	207	PRO	0	-0.019	-0.002	30.229	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.878	0.951	29.300	0.152	0.152	0.000	0.000	0.000	0.000
206	A	209	SER	0	-0.098	-0.035	28.403	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.888	-0.961	27.464	-0.316	-0.316	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.906	0.958	26.710	0.106	0.106	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.008	0.008	20.294	0.015	0.015	0.000	0.000	0.000	0.000
210	A	213	LEU	0	0.022	0.008	23.652	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	214	ILE	0	-0.031	-0.017	17.497	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	215	ILE	0	0.009	0.010	19.385	0.025	0.025	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.943	0.958	15.689	0.028	0.028	0.000	0.000	0.000	0.000
214	A	217	PRO	0	-0.009	-0.004	14.851	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	218	SER	0	-0.012	-0.005	16.755	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	219	GLU	-1	-0.879	-0.945	18.579	0.057	0.057	0.000	0.000	0.000	0.000
217	A	220	VAL	0	-0.027	-0.007	21.100	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.963	0.980	23.366	-0.156	-0.156	0.000	0.000	0.000	0.000
219	A	223	LYS	1	0.991	0.982	27.924	-0.331	-0.331	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.865	0.912	30.411	-0.301	-0.301	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.965	-0.983	30.493	0.227	0.227	0.000	0.000	0.000	0.000
222	A	226	GLU	-1	-0.948	-0.972	30.247	0.188	0.188	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.061	-0.024	33.813	-0.003	-0.003	0.000	0.000	0.000	0.000

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