FMO DATABASE

FMODB ID: G5QK1

Calculation Name: 4UDS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UDS

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2003367.169588
FMO2-HF: Nuclear repulsion	1928944.611067
FMO2-HF: Total energy	-74422.558521
FMO2-MP2: Total energy	-74638.435029

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:15:ALA)

Summations of interaction energy for fragment #1(A:15:ALA)

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.
-14.094	-12.217	8.735	-5.235	-5.377	-0.036

Interaction energy analysis for fragmet #1(A:15:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.004

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	17	THR	0	0.017	0.009	2.911	-3.298	-0.766	0.158	-1.242	-1.448	0.006
4	A	18	GLU	-1	-0.818	-0.914	1.906	-13.241	-14.353	8.577	-3.824	-3.641	-0.042
5	A	19	ASN	0	-0.039	-0.013	3.958	0.970	1.427	0.000	-0.169	-0.288	0.000
6	A	20	ILE	0	-0.001	0.008	5.899	0.454	0.454	0.000	0.000	0.000	0.000
7	A	21	LEU	0	0.004	0.003	6.065	0.213	0.213	0.000	0.000	0.000	0.000
8	A	22	GLY	0	0.039	0.017	7.951	0.200	0.200	0.000	0.000	0.000	0.000
9	A	23	CYS	0	-0.047	-0.016	9.267	0.228	0.228	0.000	0.000	0.000	0.000
10	A	24	ALA	0	-0.004	-0.011	11.640	0.109	0.109	0.000	0.000	0.000	0.000
11	A	25	LEU	0	-0.007	0.001	12.555	0.073	0.073	0.000	0.000	0.000	0.000
12	A	26	ASP	-1	-0.782	-0.872	13.664	-0.357	-0.357	0.000	0.000	0.000	0.000
13	A	27	LEU	0	-0.023	-0.002	15.520	0.052	0.052	0.000	0.000	0.000	0.000
14	A	28	PHE	0	-0.008	-0.027	15.441	0.039	0.039	0.000	0.000	0.000	0.000
15	A	29	VAL	0	-0.011	0.003	18.392	0.028	0.028	0.000	0.000	0.000	0.000
16	A	30	LYS	1	0.756	0.880	17.257	0.318	0.318	0.000	0.000	0.000	0.000
17	A	31	ASN	0	-0.047	-0.026	21.190	0.007	0.007	0.000	0.000	0.000	0.000
18	A	32	GLY	0	0.077	0.055	22.409	0.018	0.018	0.000	0.000	0.000	0.000
19	A	33	TYR	0	-0.025	-0.028	18.467	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	34	ARG	1	0.889	0.940	21.831	0.075	0.075	0.000	0.000	0.000	0.000
21	A	35	ALA	0	0.029	0.016	24.333	0.009	0.009	0.000	0.000	0.000	0.000
22	A	36	THR	0	0.032	0.022	17.837	0.000	0.000	0.000	0.000	0.000	0.000
23	A	37	THR	0	0.023	-0.008	20.222	0.015	0.015	0.000	0.000	0.000	0.000
24	A	38	ILE	0	0.053	0.015	15.500	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	39	ASP	-1	-0.822	-0.886	16.718	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	40	MET	0	0.027	0.025	17.817	0.001	0.001	0.000	0.000	0.000	0.000
27	A	41	ILE	0	0.023	0.014	12.604	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	42	ALA	0	0.001	-0.004	13.199	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	43	ALA	0	-0.011	-0.004	13.788	0.001	0.001	0.000	0.000	0.000	0.000
30	A	44	ARG	1	0.831	0.906	13.190	0.333	0.333	0.000	0.000	0.000	0.000
31	A	45	ALA	0	0.042	0.017	9.506	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	46	GLY	0	0.001	0.016	10.013	0.007	0.007	0.000	0.000	0.000	0.000
33	A	47	LEU	0	-0.037	-0.017	8.806	0.101	0.101	0.000	0.000	0.000	0.000
34	A	48	THR	0	0.038	0.004	12.867	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	49	LYS	1	0.824	0.876	15.203	0.001	0.001	0.000	0.000	0.000	0.000
36	A	50	GLY	0	-0.007	0.009	17.124	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	51	ALA	0	0.005	-0.001	11.916	0.015	0.015	0.000	0.000	0.000	0.000
38	A	52	ILE	0	0.028	0.016	11.640	0.086	0.086	0.000	0.000	0.000	0.000
39	A	53	TYR	0	-0.027	-0.017	12.510	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	54	PHE	0	-0.033	-0.010	12.422	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	55	TYR	0	-0.026	0.004	6.131	-0.168	-0.168	0.000	0.000	0.000	0.000
42	A	56	PHE	0	0.039	0.005	7.987	-0.058	-0.058	0.000	0.000	0.000	0.000
43	A	57	LYS	1	0.963	0.987	12.901	-0.120	-0.120	0.000	0.000	0.000	0.000
44	A	58	THR	0	-0.056	-0.065	16.390	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	59	LYS	1	0.881	0.926	15.963	0.091	0.091	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.767	-0.855	16.479	-0.091	-0.091	0.000	0.000	0.000	0.000
47	A	61	ALA	0	0.004	0.010	14.603	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	62	ILE	0	-0.004	0.007	11.103	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	63	MET	0	-0.003	0.009	13.174	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	64	LEU	0	-0.016	-0.006	15.923	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	65	MET	0	0.066	0.042	7.898	0.015	0.015	0.000	0.000	0.000	0.000
52	A	66	LEU	0	-0.033	-0.023	11.080	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	67	LEU	0	-0.019	-0.009	13.313	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	68	GLU	-1	-0.806	-0.884	13.577	-0.176	-0.176	0.000	0.000	0.000	0.000
55	A	69	GLU	-1	-0.840	-0.903	9.231	-1.128	-1.128	0.000	0.000	0.000	0.000
56	A	70	ALA	0	-0.003	-0.006	12.869	0.002	0.002	0.000	0.000	0.000	0.000
57	A	71	GLU	-1	-0.837	-0.911	16.339	-0.165	-0.165	0.000	0.000	0.000	0.000
58	A	72	LYS	1	0.893	0.950	9.342	0.897	0.897	0.000	0.000	0.000	0.000
59	A	73	TYR	0	-0.102	-0.077	9.321	0.005	0.005	0.000	0.000	0.000	0.000
60	A	74	ILE	0	-0.039	-0.020	16.138	0.018	0.018	0.000	0.000	0.000	0.000
61	A	75	VAL	0	-0.027	-0.028	19.673	0.024	0.024	0.000	0.000	0.000	0.000
62	A	76	ASP	-1	-0.798	-0.884	18.293	-0.203	-0.203	0.000	0.000	0.000	0.000
63	A	77	PRO	0	-0.058	-0.033	18.888	0.019	0.019	0.000	0.000	0.000	0.000
64	A	78	ILE	0	-0.041	-0.004	21.604	0.014	0.014	0.000	0.000	0.000	0.000
65	A	79	ASP	-1	-0.858	-0.931	24.989	-0.102	-0.102	0.000	0.000	0.000	0.000
66	A	80	GLU	-1	-0.840	-0.904	24.574	-0.144	-0.144	0.000	0.000	0.000	0.000
67	A	81	TYR	0	0.026	0.009	23.334	0.015	0.015	0.000	0.000	0.000	0.000
68	A	82	MET	0	0.004	0.012	26.982	0.004	0.004	0.000	0.000	0.000	0.000
69	A	83	ALA	0	0.007	0.015	29.876	0.009	0.009	0.000	0.000	0.000	0.000
70	A	84	ASN	0	-0.054	-0.056	28.308	0.015	0.015	0.000	0.000	0.000	0.000
71	A	85	ALA	0	-0.058	-0.005	31.299	0.000	0.000	0.000	0.000	0.000	0.000
72	A	86	GLY	0	0.026	0.029	32.872	0.004	0.004	0.000	0.000	0.000	0.000
73	A	87	PRO	0	-0.056	-0.039	36.723	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	88	LEU	0	0.027	0.018	39.443	0.002	0.002	0.000	0.000	0.000	0.000
75	A	89	ALA	0	0.044	0.010	37.502	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	90	ASP	-1	-0.825	-0.912	37.077	-0.080	-0.080	0.000	0.000	0.000	0.000
77	A	91	ALA	0	-0.020	-0.004	36.230	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.834	0.908	33.269	0.081	0.081	0.000	0.000	0.000	0.000
79	A	93	LEU	0	0.045	0.028	32.390	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	94	VAL	0	-0.028	-0.022	32.760	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	95	LYS	1	0.819	0.913	26.942	0.134	0.134	0.000	0.000	0.000	0.000
82	A	96	PHE	0	0.068	0.014	27.567	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	97	ILE	0	0.010	0.011	27.938	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	98	ASN	0	-0.043	-0.020	28.395	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	99	MET	0	-0.035	-0.005	22.405	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	100	GLN	0	0.065	0.037	23.462	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	101	ALA	0	0.029	0.023	24.060	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	102	LEU	0	-0.042	-0.008	20.637	0.000	0.000	0.000	0.000	0.000	0.000
89	A	103	LEU	0	0.050	0.041	18.389	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	104	GLY	0	0.007	-0.003	19.689	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	105	VAL	0	-0.064	-0.031	20.710	0.013	0.013	0.000	0.000	0.000	0.000
92	A	106	THR	0	-0.067	-0.050	16.350	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	107	LYS	1	0.904	0.967	12.540	0.520	0.520	0.000	0.000	0.000	0.000
94	A	108	PRO	0	0.068	0.045	16.539	0.008	0.008	0.000	0.000	0.000	0.000
95	A	109	GLN	0	0.010	0.007	14.602	0.066	0.066	0.000	0.000	0.000	0.000
96	A	110	HIS	0	0.012	-0.015	11.502	0.090	0.090	0.000	0.000	0.000	0.000
97	A	111	VAL	0	0.030	0.007	16.925	0.029	0.029	0.000	0.000	0.000	0.000
98	A	112	LEU	0	0.010	0.010	20.566	0.024	0.024	0.000	0.000	0.000	0.000
99	A	113	LEU	0	-0.035	-0.018	16.175	0.023	0.023	0.000	0.000	0.000	0.000
100	A	114	LEU	0	0.024	0.010	19.852	0.023	0.023	0.000	0.000	0.000	0.000
101	A	115	ILE	0	-0.006	0.023	22.487	0.019	0.019	0.000	0.000	0.000	0.000
102	A	116	LEU	0	-0.009	-0.003	24.243	0.015	0.015	0.000	0.000	0.000	0.000
103	A	117	VAL	0	-0.027	-0.020	20.480	0.011	0.011	0.000	0.000	0.000	0.000
104	A	118	SER	0	-0.015	-0.008	23.813	0.015	0.015	0.000	0.000	0.000	0.000
105	A	119	ILE	0	0.004	0.003	26.295	0.014	0.014	0.000	0.000	0.000	0.000
106	A	120	ASP	-1	-0.806	-0.875	28.023	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	121	PHE	0	-0.019	-0.005	29.835	0.002	0.002	0.000	0.000	0.000	0.000
108	A	122	SER	0	-0.019	0.006	24.609	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	123	GLY	0	-0.008	-0.013	25.661	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	124	THR	0	-0.030	-0.025	22.248	0.008	0.008	0.000	0.000	0.000	0.000
111	A	125	GLY	0	0.037	0.017	24.626	0.008	0.008	0.000	0.000	0.000	0.000
112	A	126	ASP	-1	-0.816	-0.896	25.762	-0.064	-0.064	0.000	0.000	0.000	0.000
113	A	127	ASP	-1	-0.914	-0.951	22.602	-0.073	-0.073	0.000	0.000	0.000	0.000
114	A	128	ILE	0	0.039	0.010	20.080	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	129	GLH	0	-0.015	-0.039	22.568	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.807	0.886	25.410	0.054	0.054	0.000	0.000	0.000	0.000
117	A	131	ARG	1	0.844	0.907	16.739	0.154	0.154	0.000	0.000	0.000	0.000
118	A	132	ALA	0	0.038	0.019	22.131	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	133	LYS	1	0.846	0.907	23.187	0.088	0.088	0.000	0.000	0.000	0.000
120	A	134	ALA	0	-0.056	-0.009	24.721	0.003	0.003	0.000	0.000	0.000	0.000
121	A	135	ILE	0	0.028	0.022	19.458	0.002	0.002	0.000	0.000	0.000	0.000
122	A	136	TYR	0	-0.038	-0.041	23.593	0.001	0.001	0.000	0.000	0.000	0.000
123	A	137	ARG	1	0.945	0.970	26.063	0.085	0.085	0.000	0.000	0.000	0.000
124	A	138	ARG	1	0.790	0.876	21.220	0.173	0.173	0.000	0.000	0.000	0.000
125	A	139	MET	0	-0.029	-0.014	24.711	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	140	TYR	0	-0.033	-0.029	26.561	0.004	0.004	0.000	0.000	0.000	0.000
127	A	141	GLY	0	0.040	0.018	29.939	0.006	0.006	0.000	0.000	0.000	0.000
128	A	142	HIS	0	-0.022	-0.009	26.775	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	143	VAL	0	-0.036	-0.015	30.046	0.003	0.003	0.000	0.000	0.000	0.000
130	A	144	GLU	-1	-0.859	-0.918	32.575	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	145	GLN	0	0.020	0.000	32.382	0.007	0.007	0.000	0.000	0.000	0.000
132	A	146	LEU	0	-0.046	-0.007	32.929	0.003	0.003	0.000	0.000	0.000	0.000
133	A	147	ILE	0	-0.027	-0.009	35.688	0.004	0.004	0.000	0.000	0.000	0.000
134	A	148	ALA	0	0.060	0.027	38.668	0.004	0.004	0.000	0.000	0.000	0.000
135	A	149	GLN	0	-0.063	-0.027	38.241	0.005	0.005	0.000	0.000	0.000	0.000
136	A	150	GLY	0	0.042	-0.011	39.796	0.003	0.003	0.000	0.000	0.000	0.000
137	A	151	GLN	0	-0.095	-0.061	41.480	0.003	0.003	0.000	0.000	0.000	0.000
138	A	152	THR	0	-0.063	-0.033	43.412	0.004	0.004	0.000	0.000	0.000	0.000
139	A	153	GLU	-1	-0.836	-0.908	40.826	-0.066	-0.066	0.000	0.000	0.000	0.000
140	A	154	GLY	0	-0.022	0.000	45.283	0.002	0.002	0.000	0.000	0.000	0.000
141	A	155	VAL	0	-0.062	-0.018	42.065	0.000	0.000	0.000	0.000	0.000	0.000
142	A	156	PHE	0	-0.079	-0.038	38.196	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	157	ARG	1	0.865	0.922	44.114	0.058	0.058	0.000	0.000	0.000	0.000
144	A	158	SER	0	0.048	0.015	45.214	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	159	ASP	-1	-0.881	-0.919	47.568	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	160	SER	0	-0.024	-0.038	44.450	0.001	0.001	0.000	0.000	0.000	0.000
147	A	161	GLY	0	0.011	0.012	43.604	0.000	0.000	0.000	0.000	0.000	0.000
148	A	162	SER	0	-0.014	-0.042	39.331	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	163	ASP	-1	-0.815	-0.914	37.854	-0.067	-0.067	0.000	0.000	0.000	0.000
150	A	164	GLU	-1	-0.841	-0.876	38.034	-0.061	-0.061	0.000	0.000	0.000	0.000
151	A	165	LEU	0	0.006	-0.009	39.169	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	166	ALA	0	0.023	0.014	34.544	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	167	SER	0	-0.054	-0.033	34.414	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	168	ILE	0	-0.034	-0.010	35.219	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	169	VAL	0	0.010	0.002	32.532	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	170	MET	0	-0.018	0.007	27.342	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	171	ALA	0	0.046	0.026	31.123	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	172	ALA	0	-0.008	0.002	33.072	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	173	HIS	0	-0.046	-0.052	28.230	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	174	ASP	-1	-0.806	-0.893	28.097	-0.148	-0.148	0.000	0.000	0.000	0.000
161	A	175	GLY	0	0.001	-0.003	29.007	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	176	VAL	0	-0.027	-0.014	28.878	0.000	0.000	0.000	0.000	0.000	0.000
163	A	177	LEU	0	-0.027	-0.012	22.530	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	178	ILE	0	-0.004	-0.011	26.669	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	179	GLU	-1	-0.852	-0.911	28.423	-0.103	-0.103	0.000	0.000	0.000	0.000
166	A	180	TRP	0	-0.040	-0.013	21.109	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	181	TYR	0	-0.017	-0.047	20.475	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	182	ARG	1	0.824	0.914	26.509	0.110	0.110	0.000	0.000	0.000	0.000
169	A	183	ARG	1	0.854	0.911	29.804	0.099	0.099	0.000	0.000	0.000	0.000
170	A	184	PRO	0	0.031	0.021	25.813	0.002	0.002	0.000	0.000	0.000	0.000
171	A	185	ASN	0	-0.045	-0.029	27.672	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	186	GLU	-1	-0.890	-0.922	29.896	-0.089	-0.089	0.000	0.000	0.000	0.000
173	A	187	LEU	0	-0.047	-0.010	29.333	0.005	0.005	0.000	0.000	0.000	0.000
174	A	188	THR	0	0.031	-0.006	26.288	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	189	GLY	0	0.059	0.015	24.930	0.007	0.007	0.000	0.000	0.000	0.000
176	A	190	LYS	1	0.849	0.906	24.745	0.186	0.186	0.000	0.000	0.000	0.000
177	A	191	THR	0	-0.031	0.008	28.314	0.005	0.005	0.000	0.000	0.000	0.000
178	A	192	LEU	0	0.071	0.037	30.900	0.008	0.008	0.000	0.000	0.000	0.000
179	A	193	THR	0	0.014	0.015	29.147	0.003	0.003	0.000	0.000	0.000	0.000
180	A	194	LYS	1	0.965	0.984	31.670	0.086	0.086	0.000	0.000	0.000	0.000
181	A	195	ALA	0	0.017	0.025	35.075	0.005	0.005	0.000	0.000	0.000	0.000
182	A	196	LEU	0	0.046	0.023	30.966	0.004	0.004	0.000	0.000	0.000	0.000
183	A	197	ARG	1	0.937	0.951	32.276	0.113	0.113	0.000	0.000	0.000	0.000
184	A	198	SER	0	-0.060	-0.043	35.646	0.005	0.005	0.000	0.000	0.000	0.000
185	A	199	VAL	0	-0.001	-0.003	38.700	0.004	0.004	0.000	0.000	0.000	0.000
186	A	200	LEU	0	-0.012	-0.014	34.385	0.003	0.003	0.000	0.000	0.000	0.000
187	A	201	LEU	0	-0.036	0.001	37.775	0.001	0.001	0.000	0.000	0.000	0.000
188	A	202	ASN	0	-0.020	-0.013	40.813	0.006	0.006	0.000	0.000	0.000	0.000
189	A	203	GLY	0	-0.009	0.018	42.682	0.003	0.003	0.000	0.000	0.000	0.000
190	A	204	LEU	0	-0.032	-0.041	42.689	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	205	ILE	0	-0.028	-0.001	45.995	0.002	0.002	0.000	0.000	0.000	0.000
192	A	206	VAL	0	0.024	0.020	49.441	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:15:ALA)