FMO DATABASE

FMODB ID: NN2LQ

Calculation Name: 3KV0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KV0

Chain ID: A

ChEMBL ID:

UniProt ID: Q01494

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptAll
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	195
LigandCharge	MLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2326344.54544
FMO2-HF: Nuclear repulsion	2248006.177893
FMO2-HF: Total energy	-78338.367546
FMO2-MP2: Total energy	-78568.689667

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:14:THR)

Summations of interaction energy for fragment #1(A:14:THR)

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.
-59.643	-55.699	37.124	-19.826	-21.245	-0.096

Interaction energy analysis for fragmet #1(A:14:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.044

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	16	LEU	0	-0.054	-0.007	2.420	-4.703	-1.538	2.401	-2.354	-3.213	0.021
4	A	17	GLU	-1	-0.877	-0.941	2.103	-23.919	-19.980	9.983	-5.967	-7.955	-0.012
5	A	18	THR	0	-0.092	-0.050	4.065	-2.029	-1.496	0.010	-0.158	-0.386	0.001
6	A	19	PHE	0	-0.094	-0.054	6.415	-0.473	-0.473	0.000	0.000	0.000	0.000
7	A	20	MLY	1	0.923	0.976	8.560	-0.709	-0.709	0.000	0.000	0.000	0.000
8	A	21	MLY	1	0.831	0.939	11.291	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	22	SER	0	0.056	0.030	8.530	0.118	0.118	0.000	0.000	0.000	0.000
10	A	23	PHE	0	-0.004	-0.026	10.312	0.021	0.021	0.000	0.000	0.000	0.000
11	A	24	VAL	0	-0.005	-0.005	9.809	0.039	0.039	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.806	-0.908	11.260	-0.383	-0.383	0.000	0.000	0.000	0.000
13	A	26	VAL	0	-0.038	-0.011	14.272	0.080	0.080	0.000	0.000	0.000	0.000
14	A	27	PRO	0	-0.019	-0.003	16.995	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	28	ILE	0	-0.008	-0.019	19.076	0.016	0.016	0.000	0.000	0.000	0.000
16	A	29	ASP	-1	-0.816	-0.908	22.587	-0.141	-0.141	0.000	0.000	0.000	0.000
17	A	30	ALA	0	-0.015	-0.029	25.793	0.010	0.010	0.000	0.000	0.000	0.000
18	A	31	GLU	-1	-0.898	-0.947	27.322	-0.120	-0.120	0.000	0.000	0.000	0.000
19	A	32	MLY	1	0.808	0.919	29.695	0.117	0.117	0.000	0.000	0.000	0.000
20	A	33	GLY	0	-0.010	0.002	30.363	0.007	0.007	0.000	0.000	0.000	0.000
21	A	34	ASN	0	-0.059	-0.048	24.893	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	35	ALA	0	0.030	0.038	25.579	0.000	0.000	0.000	0.000	0.000	0.000
23	A	36	ILE	0	0.004	0.005	21.006	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	37	SER	0	-0.031	-0.033	21.417	0.023	0.023	0.000	0.000	0.000	0.000
25	A	38	THR	0	-0.023	-0.049	21.667	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	39	ALA	0	0.014	0.010	21.903	0.011	0.011	0.000	0.000	0.000	0.000
27	A	40	GLU	-1	-0.766	-0.870	17.138	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	41	PHE	0	0.025	0.008	17.016	0.008	0.008	0.000	0.000	0.000	0.000
29	A	42	LEU	0	-0.034	-0.023	17.960	0.011	0.011	0.000	0.000	0.000	0.000
30	A	43	GLU	-1	-0.865	-0.934	14.967	0.139	0.139	0.000	0.000	0.000	0.000
31	A	44	ALA	0	0.008	0.017	13.341	0.068	0.068	0.000	0.000	0.000	0.000
32	A	45	ALA	0	-0.003	-0.004	13.543	0.037	0.037	0.000	0.000	0.000	0.000
33	A	46	GLU	-1	-0.852	-0.920	15.515	0.224	0.224	0.000	0.000	0.000	0.000
34	A	47	SER	0	-0.028	-0.018	10.671	0.101	0.101	0.000	0.000	0.000	0.000
35	A	48	LEU	0	0.016	0.029	11.166	0.110	0.110	0.000	0.000	0.000	0.000
36	A	49	THR	0	-0.062	-0.052	12.418	0.027	0.027	0.000	0.000	0.000	0.000
37	A	50	THR	0	-0.007	-0.014	10.859	0.054	0.054	0.000	0.000	0.000	0.000
38	A	51	MET	0	0.039	0.028	7.298	0.093	0.093	0.000	0.000	0.000	0.000
39	A	52	PHE	0	-0.010	-0.019	11.598	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	53	ASP	-1	-0.806	-0.894	13.573	0.397	0.397	0.000	0.000	0.000	0.000
41	A	54	VAL	0	0.018	0.022	8.493	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	55	LEU	0	-0.046	-0.004	11.739	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	56	GLY	0	0.051	-0.005	14.233	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	57	SER	0	-0.094	-0.035	16.728	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	58	ILE	0	0.057	0.012	18.197	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	59	ALA	0	0.015	0.026	20.786	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	60	PHE	0	0.043	-0.003	18.306	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	61	SER	0	-0.033	-0.008	20.422	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	62	PRO	0	-0.013	0.001	22.052	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	63	VAL	0	-0.001	0.005	20.268	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	64	MLY	1	0.883	0.953	17.017	-0.330	-0.330	0.000	0.000	0.000	0.000
52	A	65	THR	0	-0.033	-0.030	20.131	0.001	0.001	0.000	0.000	0.000	0.000
53	A	66	ASP	-1	-0.914	-0.958	23.541	0.035	0.035	0.000	0.000	0.000	0.000
54	A	67	MET	0	-0.037	-0.004	17.729	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	68	LEU	0	0.038	0.016	18.732	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	69	GLY	0	0.009	0.009	21.999	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	70	ASN	0	-0.065	-0.053	24.372	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	71	VAL	0	0.042	0.019	19.852	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	72	GLU	-1	-0.843	-0.907	23.310	0.090	0.090	0.000	0.000	0.000	0.000
60	A	73	MLY	1	0.781	0.899	25.981	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	74	ILE	0	-0.015	-0.004	24.294	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	75	ARG	1	0.839	0.895	20.515	-0.140	-0.140	0.000	0.000	0.000	0.000
63	A	76	MLY	1	0.986	0.989	26.525	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	77	ARG	1	0.823	0.908	30.124	0.001	0.001	0.000	0.000	0.000	0.000
65	A	78	MET	0	0.010	-0.005	24.969	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	79	LEU	0	-0.026	-0.020	27.555	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	80	ALA	0	-0.043	-0.013	30.744	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	81	ALA	0	-0.003	0.006	33.210	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	82	PRO	0	0.050	0.043	30.930	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	83	LEU	0	0.002	-0.010	31.483	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	84	GLU	-1	-0.838	-0.912	33.711	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.020	-0.025	29.955	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	86	GLN	0	-0.005	0.008	28.037	0.000	0.000	0.000	0.000	0.000	0.000
74	A	87	ASN	0	-0.024	-0.011	26.089	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	88	ILE	0	0.042	0.017	23.525	0.010	0.010	0.000	0.000	0.000	0.000
76	A	89	GLN	0	0.030	0.008	26.509	0.012	0.012	0.000	0.000	0.000	0.000
77	A	90	ASP	-1	-0.794	-0.884	29.758	-0.053	-0.053	0.000	0.000	0.000	0.000
78	A	91	LEU	0	-0.057	-0.008	27.501	0.008	0.008	0.000	0.000	0.000	0.000
79	A	92	VAL	0	0.002	-0.003	29.902	0.007	0.007	0.000	0.000	0.000	0.000
80	A	93	ARG	1	0.779	0.844	32.298	0.071	0.071	0.000	0.000	0.000	0.000
81	A	94	ASN	0	-0.032	-0.033	34.414	0.003	0.003	0.000	0.000	0.000	0.000
82	A	95	GLU	-1	-0.745	-0.824	33.712	0.006	0.006	0.000	0.000	0.000	0.000
83	A	96	LEU	0	-0.031	-0.027	35.453	0.004	0.004	0.000	0.000	0.000	0.000
84	A	97	MLY	1	0.853	0.966	38.424	0.020	0.020	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.011	-0.012	39.411	0.004	0.004	0.000	0.000	0.000	0.000
86	A	99	MLY	1	0.929	0.961	41.532	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	100	SER	0	-0.045	-0.035	35.715	0.004	0.004	0.000	0.000	0.000	0.000
88	A	101	HIS	1	0.909	0.947	35.451	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	102	THR	0	-0.019	-0.007	32.438	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	103	ALA	0	0.043	0.015	29.746	0.003	0.003	0.000	0.000	0.000	0.000
91	A	104	THR	0	0.007	-0.006	29.223	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	105	GLU	-1	-0.894	-0.932	30.406	0.006	0.006	0.000	0.000	0.000	0.000
93	A	106	GLY	0	-0.005	-0.007	28.162	0.000	0.000	0.000	0.000	0.000	0.000
94	A	107	LEU	0	0.032	0.017	24.655	0.000	0.000	0.000	0.000	0.000	0.000
95	A	108	LEU	0	-0.017	-0.010	25.894	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	109	TRP	0	-0.029	-0.028	26.816	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	110	LEU	0	0.027	0.022	19.976	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	111	VAL	0	0.021	0.008	21.733	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	112	ARG	1	0.943	0.985	22.276	0.019	0.019	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.015	0.009	21.578	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.009	0.003	16.534	0.001	0.001	0.000	0.000	0.000	0.000
102	A	115	GLU	-1	-0.835	-0.927	17.884	-0.147	-0.147	0.000	0.000	0.000	0.000
103	A	116	PHE	0	-0.056	-0.029	19.686	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	117	THR	0	0.022	0.003	14.323	0.002	0.002	0.000	0.000	0.000	0.000
105	A	118	CYS	0	0.040	0.026	15.087	-0.045	-0.045	0.000	0.000	0.000	0.000
106	A	119	ILE	0	0.000	0.010	16.139	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	120	ALA	0	-0.025	-0.007	17.511	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	121	LEU	0	0.035	0.012	11.281	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	122	SER	0	0.022	-0.004	14.488	-0.083	-0.083	0.000	0.000	0.000	0.000
110	A	123	MLY	1	0.818	0.920	15.787	0.148	0.148	0.000	0.000	0.000	0.000
111	A	124	ASN	0	-0.017	0.011	14.927	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	125	ILE	0	0.060	0.034	11.192	0.021	0.021	0.000	0.000	0.000	0.000
113	A	126	GLY	0	-0.007	0.012	14.487	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	127	SER	0	-0.097	-0.059	17.782	0.054	0.054	0.000	0.000	0.000	0.000
115	A	128	THR	0	0.029	0.000	18.053	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	129	GLU	-1	-0.785	-0.853	20.033	-0.110	-0.110	0.000	0.000	0.000	0.000
117	A	130	GLU	-1	-0.712	-0.852	18.254	-0.050	-0.050	0.000	0.000	0.000	0.000
118	A	131	LEU	0	0.017	0.008	13.629	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	132	ALA	0	0.035	0.020	17.999	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	133	ASP	-1	-0.868	-0.929	21.238	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	134	SER	0	-0.030	-0.026	18.595	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	135	PHE	0	0.017	0.000	15.513	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	136	ARG	1	0.858	0.885	20.742	0.002	0.002	0.000	0.000	0.000	0.000
124	A	137	GLY	0	-0.063	-0.044	23.801	0.002	0.002	0.000	0.000	0.000	0.000
125	A	138	SER	0	0.006	-0.008	20.541	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	139	TYR	0	0.027	-0.009	23.170	0.004	0.004	0.000	0.000	0.000	0.000
127	A	140	ARG	1	0.879	0.930	25.329	0.071	0.071	0.000	0.000	0.000	0.000
128	A	141	VAL	0	-0.007	0.001	25.528	0.005	0.005	0.000	0.000	0.000	0.000
129	A	142	THR	0	0.012	0.020	23.001	0.003	0.003	0.000	0.000	0.000	0.000
130	A	143	LEU	0	-0.011	-0.010	23.697	0.008	0.008	0.000	0.000	0.000	0.000
131	A	144	MLY	1	0.945	0.990	27.642	0.027	0.027	0.000	0.000	0.000	0.000
132	A	145	PRO	0	-0.026	-0.030	30.006	0.006	0.006	0.000	0.000	0.000	0.000
133	A	146	HIS	0	-0.011	-0.001	29.685	0.008	0.008	0.000	0.000	0.000	0.000
134	A	147	HIS	0	0.057	0.062	26.730	0.002	0.002	0.000	0.000	0.000	0.000
135	A	148	SER	0	0.052	0.012	32.313	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	149	PHE	0	0.025	-0.021	34.329	0.001	0.001	0.000	0.000	0.000	0.000
137	A	150	LEU	0	0.027	0.022	35.555	0.001	0.001	0.000	0.000	0.000	0.000
138	A	151	VAL	0	0.021	0.011	29.625	0.006	0.006	0.000	0.000	0.000	0.000
139	A	152	MLY	1	0.858	0.962	30.025	0.010	0.010	0.000	0.000	0.000	0.000
140	A	153	PRO	0	-0.004	-0.007	29.975	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	154	ILE	0	0.024	0.029	27.064	0.004	0.004	0.000	0.000	0.000	0.000
142	A	155	PHE	0	0.069	0.026	23.497	0.009	0.009	0.000	0.000	0.000	0.000
143	A	156	SER	0	-0.016	-0.010	25.242	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	157	ALA	0	-0.033	-0.001	26.768	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	158	ALA	0	0.018	0.010	22.463	0.005	0.005	0.000	0.000	0.000	0.000
146	A	159	MET	0	-0.026	0.003	21.333	0.000	0.000	0.000	0.000	0.000	0.000
147	A	160	SER	0	-0.058	-0.042	21.994	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	161	ALA	0	-0.019	0.008	22.504	0.000	0.000	0.000	0.000	0.000	0.000
149	A	162	CYS	0	-0.087	-0.026	17.975	0.020	0.020	0.000	0.000	0.000	0.000
150	A	163	PRO	0	-0.013	0.011	14.746	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	164	TYR	0	0.006	0.005	17.302	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	165	ARG	1	0.819	0.873	14.222	0.281	0.281	0.000	0.000	0.000	0.000
153	A	166	MLY	1	0.819	0.926	12.248	0.177	0.177	0.000	0.000	0.000	0.000
154	A	167	ASP	-1	-0.821	-0.920	12.216	0.200	0.200	0.000	0.000	0.000	0.000
155	A	168	PHE	0	-0.049	-0.034	10.250	0.098	0.098	0.000	0.000	0.000	0.000
156	A	169	TYR	0	-0.010	-0.049	8.012	0.059	0.059	0.000	0.000	0.000	0.000
157	A	170	ALA	0	0.047	0.034	6.894	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	171	MLY	1	0.828	0.917	7.112	-0.200	-0.200	0.000	0.000	0.000	0.000
159	A	172	LEU	0	-0.047	-0.023	3.765	0.106	0.379	0.002	-0.079	-0.196	0.000
160	A	173	GLY	0	0.056	0.021	2.476	-1.527	0.000	2.894	-1.920	-2.501	-0.023
161	A	174	ASP	-1	-0.929	-0.955	3.877	1.093	1.160	0.004	-0.039	-0.032	0.000
162	A	175	ASP	-1	-0.884	-0.937	4.668	-1.589	-1.597	-0.001	-0.009	0.018	0.000
163	A	176	GLU	-1	-0.851	-0.952	5.507	-1.000	-1.000	0.000	0.000	0.000	0.000
164	A	177	GLN	0	-0.086	-0.045	7.883	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	178	MLY	1	0.937	0.980	2.485	4.767	5.633	0.667	-0.317	-1.216	0.002
166	A	179	VAL	0	0.005	0.002	2.962	-1.653	-1.028	0.085	-0.149	-0.561	0.000
167	A	180	GLN	0	-0.012	-0.008	4.473	0.281	0.276	-0.001	-0.008	0.013	0.000
168	A	181	GLU	-1	-0.911	-0.945	7.315	-1.278	-1.278	0.000	0.000	0.000	0.000
169	A	182	GLU	-1	-0.745	-0.852	1.637	-29.428	-36.466	21.080	-8.826	-5.216	-0.085
170	A	183	LEU	0	0.002	-0.001	6.081	0.815	0.815	0.000	0.000	0.000	0.000
171	A	184	ARG	1	0.815	0.893	7.421	1.365	1.365	0.000	0.000	0.000	0.000
172	A	185	GLU	-1	-0.928	-0.958	8.103	-1.724	-1.724	0.000	0.000	0.000	0.000
173	A	186	TYR	0	0.009	-0.002	7.428	0.377	0.377	0.000	0.000	0.000	0.000
174	A	187	LEU	0	-0.025	-0.027	9.537	0.260	0.260	0.000	0.000	0.000	0.000
175	A	188	VAL	0	0.009	0.013	12.426	0.137	0.137	0.000	0.000	0.000	0.000
176	A	189	ALA	0	-0.014	0.005	12.802	0.095	0.095	0.000	0.000	0.000	0.000
177	A	190	LEU	0	-0.026	-0.012	13.427	0.090	0.090	0.000	0.000	0.000	0.000
178	A	191	ASP	-1	-0.852	-0.931	15.220	-0.229	-0.229	0.000	0.000	0.000	0.000
179	A	192	MLY	1	0.959	0.993	17.853	0.364	0.364	0.000	0.000	0.000	0.000
180	A	193	ILE	0	0.001	-0.007	16.386	0.044	0.044	0.000	0.000	0.000	0.000
181	A	194	VAL	0	0.020	0.007	18.733	0.037	0.037	0.000	0.000	0.000	0.000
182	A	195	ASN	0	-0.013	-0.024	21.050	0.050	0.050	0.000	0.000	0.000	0.000
183	A	196	ILE	0	-0.107	-0.040	21.842	0.016	0.016	0.000	0.000	0.000	0.000
184	A	197	LEU	0	0.019	0.012	21.894	0.018	0.018	0.000	0.000	0.000	0.000
185	A	198	MLY	1	0.821	0.929	24.423	0.138	0.138	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.951	0.973	25.138	0.179	0.179	0.000	0.000	0.000	0.000
187	A	200	PHE	0	-0.011	0.007	28.478	0.008	0.008	0.000	0.000	0.000	0.000
188	A	201	LEU	0	-0.002	0.008	27.107	0.010	0.010	0.000	0.000	0.000	0.000
189	A	202	GLU	-1	-0.909	-0.967	29.388	-0.097	-0.097	0.000	0.000	0.000	0.000
190	A	203	SER	0	-0.046	-0.032	32.830	0.006	0.006	0.000	0.000	0.000	0.000
191	A	204	MLY	1	0.938	0.941	35.065	0.059	0.059	0.000	0.000	0.000	0.000
192	A	205	GLU	-1	-0.808	-0.870	34.247	-0.062	-0.062	0.000	0.000	0.000	0.000
193	A	206	ALA	0	0.028	0.030	32.415	0.004	0.004	0.000	0.000	0.000	0.000
194	A	207	MLY	1	0.822	0.922	34.453	0.055	0.055	0.000	0.000	0.000	0.000
195	A	208	TRP	0	0.033	0.015	33.669	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:14:THR)