FMO DATABASE

FMODB ID: 89NQY

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	OptHSide
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	-2319105.925562
FMO2-HF: Nuclear repulsion	2240767.886052
FMO2-HF: Total energy	-78338.03951
FMO2-MP2: Total energy	-78568.35413

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.
-60.499	-57.39	35.757	-19.639	-19.226	-0.105

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 : -0.047 / q_NPA : -0.057

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	-0.043	-0.004	2.333	-5.862	-2.790	2.788	-2.482	-3.379	0.024
4	A	17	GLU	-1	-0.868	-0.931	2.119	-25.148	-19.726	7.150	-5.623	-6.948	-0.030
5	A	18	THR	0	-0.101	-0.056	4.398	-1.284	-0.915	0.001	-0.078	-0.292	0.000
6	A	19	PHE	0	-0.091	-0.048	6.624	-0.320	-0.320	0.000	0.000	0.000	0.000
7	A	20	MLY	1	0.951	0.980	8.696	-0.756	-0.756	0.000	0.000	0.000	0.000
8	A	21	MLY	1	0.906	0.970	11.883	0.030	0.030	0.000	0.000	0.000	0.000
9	A	22	SER	0	0.057	0.032	8.849	0.148	0.148	0.000	0.000	0.000	0.000
10	A	23	PHE	0	0.002	-0.028	10.655	0.009	0.009	0.000	0.000	0.000	0.000
11	A	24	VAL	0	-0.011	-0.006	9.554	0.048	0.048	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.883	-0.936	11.574	-0.591	-0.591	0.000	0.000	0.000	0.000
13	A	26	VAL	0	-0.057	-0.022	14.387	0.077	0.077	0.000	0.000	0.000	0.000
14	A	27	PRO	0	-0.019	-0.002	17.173	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	28	ILE	0	-0.018	-0.025	19.540	0.025	0.025	0.000	0.000	0.000	0.000
16	A	29	ASP	-1	-0.831	-0.915	22.677	-0.165	-0.165	0.000	0.000	0.000	0.000
17	A	30	ALA	0	-0.031	-0.042	26.034	0.013	0.013	0.000	0.000	0.000	0.000
18	A	31	GLU	-1	-0.891	-0.945	27.576	-0.139	-0.139	0.000	0.000	0.000	0.000
19	A	32	MLY	1	0.810	0.928	29.844	0.135	0.135	0.000	0.000	0.000	0.000
20	A	33	GLY	0	0.001	0.001	30.654	0.006	0.006	0.000	0.000	0.000	0.000
21	A	34	ASN	0	-0.049	-0.041	25.426	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	35	ALA	0	0.040	0.046	25.816	0.001	0.001	0.000	0.000	0.000	0.000
23	A	36	ILE	0	0.019	0.010	21.389	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	37	SER	0	-0.023	-0.023	21.821	0.028	0.028	0.000	0.000	0.000	0.000
25	A	38	THR	0	-0.018	-0.039	21.971	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	39	ALA	0	0.028	0.008	22.270	0.012	0.012	0.000	0.000	0.000	0.000
27	A	40	GLU	-1	-0.781	-0.874	17.614	-0.095	-0.095	0.000	0.000	0.000	0.000
28	A	41	PHE	0	0.038	0.016	17.335	0.010	0.010	0.000	0.000	0.000	0.000
29	A	42	LEU	0	-0.042	-0.026	18.335	0.020	0.020	0.000	0.000	0.000	0.000
30	A	43	GLU	-1	-0.900	-0.953	15.558	0.076	0.076	0.000	0.000	0.000	0.000
31	A	44	ALA	0	0.016	0.012	13.896	0.061	0.061	0.000	0.000	0.000	0.000
32	A	45	ALA	0	-0.012	-0.010	14.124	0.043	0.043	0.000	0.000	0.000	0.000
33	A	46	GLU	-1	-0.860	-0.917	16.031	0.239	0.239	0.000	0.000	0.000	0.000
34	A	47	SER	0	-0.020	-0.005	10.936	0.099	0.099	0.000	0.000	0.000	0.000
35	A	48	LEU	0	0.027	0.046	11.645	0.135	0.135	0.000	0.000	0.000	0.000
36	A	49	THR	0	-0.064	-0.058	12.749	0.056	0.056	0.000	0.000	0.000	0.000
37	A	50	THR	0	-0.021	-0.028	10.930	0.078	0.078	0.000	0.000	0.000	0.000
38	A	51	MET	0	0.039	0.027	7.665	0.142	0.142	0.000	0.000	0.000	0.000
39	A	52	PHE	0	-0.027	-0.023	11.663	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	53	ASP	-1	-0.801	-0.893	13.746	0.476	0.476	0.000	0.000	0.000	0.000
41	A	54	VAL	0	-0.025	0.010	8.892	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	55	LEU	0	-0.034	-0.010	12.020	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	56	GLY	0	0.039	0.004	14.417	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	57	SER	0	-0.064	-0.020	17.045	-0.060	-0.060	0.000	0.000	0.000	0.000
45	A	58	ILE	0	0.032	0.005	18.399	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	59	ALA	0	0.001	0.016	20.644	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	60	PHE	0	0.045	-0.012	18.491	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	61	SER	0	-0.016	0.002	20.623	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	62	PRO	0	-0.021	0.001	22.202	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	63	VAL	0	0.005	0.008	20.442	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	64	MLY	1	0.907	0.971	17.298	-0.402	-0.402	0.000	0.000	0.000	0.000
52	A	65	THR	0	-0.040	-0.037	20.293	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	66	ASP	-1	-0.918	-0.960	23.696	0.064	0.064	0.000	0.000	0.000	0.000
54	A	67	MET	0	-0.023	0.004	18.467	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	68	LEU	0	0.029	0.003	18.715	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	69	GLY	0	0.015	0.015	22.255	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	70	ASN	0	-0.060	-0.048	24.625	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	71	VAL	0	0.037	0.014	20.169	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	72	GLU	-1	-0.864	-0.911	23.590	0.085	0.085	0.000	0.000	0.000	0.000
60	A	73	MLY	1	0.829	0.923	26.176	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	74	ILE	0	-0.021	-0.006	24.644	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	75	ARG	1	0.870	0.904	21.006	-0.133	-0.133	0.000	0.000	0.000	0.000
63	A	76	MLY	1	0.962	0.985	26.950	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	77	ARG	1	0.885	0.943	30.500	0.003	0.003	0.000	0.000	0.000	0.000
65	A	78	MET	0	0.013	-0.006	25.439	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	79	LEU	0	-0.024	-0.012	28.072	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	80	ALA	0	-0.043	-0.013	31.171	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	81	ALA	0	-0.029	-0.007	33.624	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	82	PRO	0	0.052	0.045	31.669	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	83	LEU	0	-0.003	-0.014	31.792	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	84	GLU	-1	-0.879	-0.941	34.013	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.036	-0.034	30.316	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	86	GLN	0	0.016	0.019	28.418	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	87	ASN	0	-0.013	-0.005	26.403	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	88	ILE	0	0.021	0.006	23.913	0.013	0.013	0.000	0.000	0.000	0.000
76	A	89	GLN	0	0.032	0.007	26.760	0.014	0.014	0.000	0.000	0.000	0.000
77	A	90	ASP	-1	-0.811	-0.893	30.054	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	91	LEU	0	-0.059	-0.010	27.989	0.009	0.009	0.000	0.000	0.000	0.000
79	A	92	VAL	0	-0.023	-0.017	30.152	0.007	0.007	0.000	0.000	0.000	0.000
80	A	93	ARG	1	0.781	0.852	32.584	0.078	0.078	0.000	0.000	0.000	0.000
81	A	94	ASN	0	-0.020	-0.033	34.809	0.004	0.004	0.000	0.000	0.000	0.000
82	A	95	GLU	-1	-0.749	-0.837	34.226	0.008	0.008	0.000	0.000	0.000	0.000
83	A	96	LEU	0	-0.021	-0.023	35.718	0.005	0.005	0.000	0.000	0.000	0.000
84	A	97	MLY	1	0.857	0.988	38.496	0.026	0.026	0.000	0.000	0.000	0.000
85	A	98	THR	0	0.015	-0.027	39.853	0.004	0.004	0.000	0.000	0.000	0.000
86	A	99	MLY	1	0.899	0.948	42.008	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	100	SER	0	-0.032	-0.012	36.419	0.004	0.004	0.000	0.000	0.000	0.000
88	A	101	HIS	1	0.915	0.953	35.972	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	102	THR	0	-0.017	-0.007	32.963	0.000	0.000	0.000	0.000	0.000	0.000
90	A	103	ALA	0	0.027	0.010	30.338	0.005	0.005	0.000	0.000	0.000	0.000
91	A	104	THR	0	0.027	-0.001	29.800	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	105	GLU	-1	-0.926	-0.961	30.778	0.016	0.016	0.000	0.000	0.000	0.000
93	A	106	GLY	0	-0.021	-0.018	28.848	0.002	0.002	0.000	0.000	0.000	0.000
94	A	107	LEU	0	0.033	0.022	24.938	0.004	0.004	0.000	0.000	0.000	0.000
95	A	108	LEU	0	-0.008	-0.002	26.160	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	109	TRP	0	-0.020	-0.029	27.135	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	110	LEU	0	0.029	0.024	20.354	0.005	0.005	0.000	0.000	0.000	0.000
98	A	111	VAL	0	0.012	0.006	22.104	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	112	ARG	1	0.925	0.974	22.669	0.003	0.003	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.012	0.009	22.024	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.001	0.000	16.939	0.008	0.008	0.000	0.000	0.000	0.000
102	A	115	GLU	-1	-0.822	-0.914	18.280	-0.112	-0.112	0.000	0.000	0.000	0.000
103	A	116	PHE	0	-0.048	-0.024	20.212	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	117	THR	0	0.015	0.002	14.654	0.010	0.010	0.000	0.000	0.000	0.000
105	A	118	CYS	0	0.044	0.031	15.425	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	119	ILE	0	-0.004	0.008	16.476	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	120	ALA	0	-0.022	-0.008	17.752	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	121	LEU	0	0.039	0.012	11.469	0.002	0.002	0.000	0.000	0.000	0.000
109	A	122	SER	0	0.013	-0.001	14.464	-0.078	-0.078	0.000	0.000	0.000	0.000
110	A	123	MLY	1	0.816	0.922	15.784	0.088	0.088	0.000	0.000	0.000	0.000
111	A	124	ASN	0	-0.012	0.007	14.996	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	125	ILE	0	0.043	0.027	11.111	0.015	0.015	0.000	0.000	0.000	0.000
113	A	126	GLY	0	-0.030	0.006	14.327	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	127	SER	0	-0.080	-0.045	17.521	0.044	0.044	0.000	0.000	0.000	0.000
115	A	128	THR	0	0.026	-0.001	17.889	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	129	GLU	-1	-0.793	-0.863	19.826	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	130	GLU	-1	-0.702	-0.836	18.675	0.080	0.080	0.000	0.000	0.000	0.000
118	A	131	LEU	0	0.021	0.001	13.829	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	132	ALA	0	0.022	0.013	18.150	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	133	ASP	-1	-0.867	-0.930	21.366	0.016	0.016	0.000	0.000	0.000	0.000
121	A	134	SER	0	-0.034	-0.029	18.688	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	135	PHE	0	0.024	0.000	15.779	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	136	ARG	1	0.857	0.895	20.986	-0.061	-0.061	0.000	0.000	0.000	0.000
124	A	137	GLY	0	-0.058	-0.039	24.125	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	138	SER	0	0.034	0.004	20.796	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	139	TYR	0	0.011	-0.012	23.471	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	140	ARG	1	0.853	0.915	25.486	0.024	0.024	0.000	0.000	0.000	0.000
128	A	141	VAL	0	-0.005	-0.005	25.513	0.002	0.002	0.000	0.000	0.000	0.000
129	A	142	THR	0	0.033	0.036	23.173	0.001	0.001	0.000	0.000	0.000	0.000
130	A	143	LEU	0	0.013	0.001	23.993	0.003	0.003	0.000	0.000	0.000	0.000
131	A	144	MLY	1	0.932	0.985	27.636	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	145	PRO	0	-0.038	-0.033	30.252	0.006	0.006	0.000	0.000	0.000	0.000
133	A	146	HIS	0	-0.013	-0.003	30.091	0.004	0.004	0.000	0.000	0.000	0.000
134	A	147	HIS	0	0.054	0.065	27.244	0.003	0.003	0.000	0.000	0.000	0.000
135	A	148	SER	0	0.039	0.007	32.821	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	149	PHE	0	0.020	-0.027	34.863	0.002	0.002	0.000	0.000	0.000	0.000
137	A	150	LEU	0	0.041	0.027	36.006	0.002	0.002	0.000	0.000	0.000	0.000
138	A	151	VAL	0	0.038	0.024	30.097	0.007	0.007	0.000	0.000	0.000	0.000
139	A	152	MLY	1	0.839	0.944	30.556	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	153	PRO	0	0.006	-0.002	30.280	0.002	0.002	0.000	0.000	0.000	0.000
141	A	154	ILE	0	0.016	0.025	27.326	0.007	0.007	0.000	0.000	0.000	0.000
142	A	155	PHE	0	0.061	0.020	23.865	0.012	0.012	0.000	0.000	0.000	0.000
143	A	156	SER	0	-0.037	-0.020	25.563	0.004	0.004	0.000	0.000	0.000	0.000
144	A	157	ALA	0	0.000	-0.002	26.708	0.002	0.002	0.000	0.000	0.000	0.000
145	A	158	ALA	0	0.010	0.016	22.651	0.011	0.011	0.000	0.000	0.000	0.000
146	A	159	MET	0	-0.022	-0.006	21.726	0.005	0.005	0.000	0.000	0.000	0.000
147	A	160	SER	0	-0.043	-0.024	22.268	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	161	ALA	0	-0.025	0.006	22.633	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	162	CYS	0	-0.089	-0.026	18.296	0.026	0.026	0.000	0.000	0.000	0.000
150	A	163	PRO	0	-0.006	0.020	14.668	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	164	TYR	0	0.021	0.009	17.449	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	165	ARG	1	0.833	0.879	14.579	0.175	0.175	0.000	0.000	0.000	0.000
153	A	166	MLY	1	0.828	0.921	12.179	0.085	0.085	0.000	0.000	0.000	0.000
154	A	167	ASP	-1	-0.827	-0.918	12.228	0.375	0.375	0.000	0.000	0.000	0.000
155	A	168	PHE	0	-0.065	-0.043	10.305	0.143	0.143	0.000	0.000	0.000	0.000
156	A	169	TYR	0	-0.023	-0.059	8.222	0.107	0.107	0.000	0.000	0.000	0.000
157	A	170	ALA	0	0.045	0.034	7.038	0.057	0.057	0.000	0.000	0.000	0.000
158	A	171	MLY	1	0.865	0.933	7.212	-0.408	-0.408	0.000	0.000	0.000	0.000
159	A	172	LEU	0	-0.056	-0.031	4.251	0.210	0.404	-0.001	-0.045	-0.148	0.000
160	A	173	GLY	0	0.043	0.012	2.456	-0.711	0.892	1.906	-1.487	-2.022	-0.018
161	A	174	ASP	-1	-0.941	-0.956	3.672	1.375	1.448	0.013	-0.023	-0.062	0.000
162	A	175	ASP	-1	-0.900	-0.953	4.823	-1.583	-1.583	0.000	0.000	0.000	0.000
163	A	176	GLU	-1	-0.870	-0.954	5.740	-0.764	-0.764	0.000	0.000	0.000	0.000
164	A	177	GLN	0	-0.079	-0.047	7.852	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	178	MLY	1	0.951	0.987	2.636	5.247	6.053	0.313	-0.216	-0.904	0.001
166	A	179	VAL	0	-0.001	0.009	2.766	-1.970	-1.237	0.156	-0.196	-0.692	0.000
167	A	180	GLN	0	0.000	-0.001	4.361	0.158	0.175	-0.001	-0.008	-0.008	0.000
168	A	181	GLU	-1	-0.905	-0.946	7.457	-1.330	-1.330	0.000	0.000	0.000	0.000
169	A	182	GLU	-1	-0.769	-0.855	1.588	-29.931	-39.111	23.432	-9.481	-4.771	-0.082
170	A	183	LEU	0	0.011	-0.003	5.996	0.817	0.817	0.000	0.000	0.000	0.000
171	A	184	ARG	1	0.842	0.898	7.319	1.224	1.224	0.000	0.000	0.000	0.000
172	A	185	GLU	-1	-0.924	-0.946	8.526	-1.677	-1.677	0.000	0.000	0.000	0.000
173	A	186	TYR	0	-0.006	-0.005	7.677	0.364	0.364	0.000	0.000	0.000	0.000
174	A	187	LEU	0	-0.006	-0.018	9.762	0.225	0.225	0.000	0.000	0.000	0.000
175	A	188	VAL	0	-0.003	0.003	12.587	0.125	0.125	0.000	0.000	0.000	0.000
176	A	189	ALA	0	0.000	0.009	12.879	0.092	0.092	0.000	0.000	0.000	0.000
177	A	190	LEU	0	-0.034	-0.021	13.695	0.087	0.087	0.000	0.000	0.000	0.000
178	A	191	ASP	-1	-0.843	-0.930	15.410	-0.211	-0.211	0.000	0.000	0.000	0.000
179	A	192	MLY	1	0.939	0.976	17.818	0.396	0.396	0.000	0.000	0.000	0.000
180	A	193	ILE	0	0.007	-0.005	16.650	0.040	0.040	0.000	0.000	0.000	0.000
181	A	194	VAL	0	0.009	0.003	19.016	0.034	0.034	0.000	0.000	0.000	0.000
182	A	195	ASN	0	-0.047	-0.032	21.357	0.049	0.049	0.000	0.000	0.000	0.000
183	A	196	ILE	0	-0.075	-0.031	22.184	0.018	0.018	0.000	0.000	0.000	0.000
184	A	197	LEU	0	0.015	0.008	22.220	0.018	0.018	0.000	0.000	0.000	0.000
185	A	198	MLY	1	0.853	0.944	24.599	0.123	0.123	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.989	1.000	25.444	0.175	0.175	0.000	0.000	0.000	0.000
187	A	200	PHE	0	-0.004	0.004	28.677	0.008	0.008	0.000	0.000	0.000	0.000
188	A	201	LEU	0	-0.016	-0.008	27.344	0.010	0.010	0.000	0.000	0.000	0.000
189	A	202	GLU	-1	-0.975	-0.978	30.219	-0.079	-0.079	0.000	0.000	0.000	0.000
190	A	203	SER	0	-0.063	-0.044	33.399	0.005	0.005	0.000	0.000	0.000	0.000
191	A	204	MLY	1	0.943	0.935	35.452	0.056	0.056	0.000	0.000	0.000	0.000
192	A	205	GLU	-1	-0.806	-0.877	34.670	-0.065	-0.065	0.000	0.000	0.000	0.000
193	A	206	ALA	0	0.025	0.039	33.028	0.004	0.004	0.000	0.000	0.000	0.000
194	A	207	MLY	1	0.857	0.939	35.072	0.047	0.047	0.000	0.000	0.000	0.000
195	A	208	TRP	0	0.042	0.022	33.661	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)