FMO DATABASE

FMODB ID: 8JZ7Y

Calculation Name: 1I39-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I39

Chain ID: A

ChEMBL ID:

UniProt ID: O29634

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	202
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2268148.049933
FMO2-HF: Nuclear repulsion	2188392.908729
FMO2-HF: Total energy	-79755.141204
FMO2-MP2: Total energy	-79986.356965

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
1.278	2.223	0.006	-0.417	-0.533	0

Interaction energy analysis for fragmet #1(A:0:ACE )

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 : 0.006

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].
3	A	2	LYS	1	0.993	1.030	3.862	1.852	2.556	-0.005	-0.347	-0.351
4	A	3	ALA	0	0.024	-0.012	7.080	-0.058	-0.058	0.000	0.000	0.000
5	A	4	GLY	0	-0.012	0.015	10.132	0.090	0.090	0.000	0.000	0.000
6	A	5	ILE	0	-0.032	-0.029	13.034	0.006	0.006	0.000	0.000	0.000
7	A	6	ASP	-1	-0.783	-0.901	16.515	-0.131	-0.131	0.000	0.000	0.000
8	A	7	GLU	-1	-0.907	-0.985	20.265	-0.078	-0.078	0.000	0.000	0.000
9	A	8	ALA	0	0.036	0.028	23.451	-0.002	-0.002	0.000	0.000	0.000
10	A	9	GLY	0	0.010	-0.003	26.720	0.005	0.005	0.000	0.000	0.000
11	A	10	LYS	1	0.956	0.996	27.508	0.079	0.079	0.000	0.000	0.000
12	A	11	GLY	0	-0.023	-0.019	30.131	0.005	0.005	0.000	0.000	0.000
13	A	12	CYS	0	-0.100	0.015	33.221	0.002	0.002	0.000	0.000	0.000
14	A	13	VAL	0	-0.003	-0.010	35.127	0.002	0.002	0.000	0.000	0.000
15	A	14	ILE	0	0.013	0.006	37.280	0.003	0.003	0.000	0.000	0.000
16	A	15	GLY	0	0.054	0.037	34.328	-0.004	-0.004	0.000	0.000	0.000
17	A	16	PRO	0	-0.013	-0.015	29.443	0.002	0.002	0.000	0.000	0.000
18	A	17	LEU	0	-0.044	0.007	26.230	-0.002	-0.002	0.000	0.000	0.000
19	A	18	VAL	0	-0.024	-0.017	23.390	0.003	0.003	0.000	0.000	0.000
20	A	19	VAL	0	0.026	0.010	19.485	-0.004	-0.004	0.000	0.000	0.000
21	A	20	ALA	0	-0.003	-0.006	18.591	0.005	0.005	0.000	0.000	0.000
22	A	21	GLY	0	0.032	0.013	14.495	-0.001	-0.001	0.000	0.000	0.000
23	A	22	VAL	0	-0.028	-0.011	12.953	0.005	0.005	0.000	0.000	0.000
24	A	23	ALA	0	0.039	0.026	7.550	-0.028	-0.028	0.000	0.000	0.000
25	A	24	CYS	0	-0.041	-0.033	8.943	0.162	0.162	0.000	0.000	0.000
26	A	25	SER	0	0.031	0.017	6.962	-0.339	-0.339	0.000	0.000	0.000
27	A	26	ASP	-1	-0.850	-0.925	7.977	-0.430	-0.430	0.000	0.000	0.000
28	A	27	GLU	-1	-0.898	-0.970	10.617	-0.533	-0.533	0.000	0.000	0.000
29	A	28	ASP	-1	-0.889	-0.953	12.740	-0.199	-0.199	0.000	0.000	0.000
30	A	29	ARG	1	0.958	0.982	14.928	0.361	0.361	0.000	0.000	0.000
31	A	30	LEU	0	0.006	-0.010	13.896	0.044	0.044	0.000	0.000	0.000
32	A	31	ARG	1	0.845	0.924	14.301	0.426	0.426	0.000	0.000	0.000
33	A	32	LYS	1	0.948	0.993	18.816	0.214	0.214	0.000	0.000	0.000
34	A	33	LEU	0	-0.028	-0.010	18.741	0.024	0.024	0.000	0.000	0.000
35	A	34	GLY	0	-0.003	0.006	21.744	0.018	0.018	0.000	0.000	0.000
36	A	35	VAL	0	0.007	0.001	18.342	0.014	0.014	0.000	0.000	0.000
37	A	36	LYS	1	0.959	0.995	21.698	0.167	0.167	0.000	0.000	0.000
38	A	37	ASP	-1	-0.943	-0.964	22.832	-0.128	-0.128	0.000	0.000	0.000
39	A	38	SER	0	0.062	-0.002	23.709	0.012	0.012	0.000	0.000	0.000
40	A	39	LYS	1	0.840	0.909	26.194	0.131	0.131	0.000	0.000	0.000
41	A	40	LYS	1	0.930	0.977	28.768	0.115	0.115	0.000	0.000	0.000
42	A	41	LEU	0	-0.032	-0.001	26.890	0.007	0.007	0.000	0.000	0.000
43	A	42	SER	0	0.030	0.017	30.933	0.001	0.001	0.000	0.000	0.000
44	A	43	GLN	0	0.054	0.013	31.249	-0.005	-0.005	0.000	0.000	0.000
45	A	44	GLY	0	0.037	0.019	31.016	-0.004	-0.004	0.000	0.000	0.000
46	A	45	ARG	1	0.877	0.910	30.014	0.088	0.088	0.000	0.000	0.000
47	A	46	ARG	1	0.831	0.902	27.168	0.090	0.090	0.000	0.000	0.000
48	A	47	GLU	-1	-0.924	-0.961	26.078	-0.101	-0.101	0.000	0.000	0.000
49	A	48	GLU	-1	-0.841	-0.906	26.257	-0.106	-0.106	0.000	0.000	0.000
50	A	49	LEU	0	0.003	0.004	22.040	-0.010	-0.010	0.000	0.000	0.000
51	A	50	ALA	0	0.001	-0.008	21.854	-0.022	-0.022	0.000	0.000	0.000
52	A	51	GLU	-1	-0.906	-0.957	21.135	-0.149	-0.149	0.000	0.000	0.000
53	A	52	GLU	-1	-0.977	-0.987	21.443	-0.176	-0.176	0.000	0.000	0.000
54	A	53	ILE	0	-0.042	-0.027	16.627	-0.030	-0.030	0.000	0.000	0.000
55	A	54	ARG	1	0.923	0.951	16.648	0.119	0.119	0.000	0.000	0.000
56	A	55	LYS	1	0.934	0.984	16.973	0.139	0.139	0.000	0.000	0.000
57	A	56	ILE	0	-0.047	-0.027	15.033	-0.002	-0.002	0.000	0.000	0.000
58	A	57	CYS	0	-0.039	0.020	11.989	-0.088	-0.088	0.000	0.000	0.000
59	A	58	ARG	1	0.891	0.960	9.147	0.273	0.273	0.000	0.000	0.000
60	A	59	THR	0	-0.025	-0.029	12.123	-0.014	-0.014	0.000	0.000	0.000
61	A	60	GLU	-1	-0.826	-0.905	13.597	-0.092	-0.092	0.000	0.000	0.000
62	A	61	VAL	0	0.007	-0.002	16.165	-0.006	-0.006	0.000	0.000	0.000
63	A	62	LEU	0	0.000	0.018	19.761	0.014	0.014	0.000	0.000	0.000
64	A	63	LYS	1	0.945	0.963	22.088	0.060	0.060	0.000	0.000	0.000
65	A	64	VAL	0	0.000	0.006	25.838	0.007	0.007	0.000	0.000	0.000
66	A	65	SER	0	0.032	0.008	28.479	-0.002	-0.002	0.000	0.000	0.000
67	A	66	PRO	0	0.021	-0.003	32.044	0.002	0.002	0.000	0.000	0.000
68	A	67	GLU	-1	-0.887	-0.927	35.013	-0.018	-0.018	0.000	0.000	0.000
69	A	68	ASN	0	0.069	0.022	31.090	0.004	0.004	0.000	0.000	0.000
70	A	69	LEU	0	-0.078	-0.036	29.814	0.002	0.002	0.000	0.000	0.000
71	A	70	ASP	-1	-0.764	-0.885	33.086	-0.022	-0.022	0.000	0.000	0.000
72	A	71	GLU	-1	-0.972	-0.970	34.723	-0.007	-0.007	0.000	0.000	0.000
73	A	72	ARG	1	0.926	0.957	25.804	0.024	0.024	0.000	0.000	0.000
74	A	73	MET	0	-0.053	-0.033	33.412	0.000	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.079	-0.019	35.064	0.001	0.001	0.000	0.000	0.000
76	A	75	ALA	0	-0.007	-0.007	34.756	0.001	0.001	0.000	0.000	0.000
77	A	76	LYS	1	0.860	0.927	28.551	0.003	0.003	0.000	0.000	0.000
78	A	77	THR	0	0.005	0.004	31.890	-0.004	-0.004	0.000	0.000	0.000
79	A	78	ILE	0	0.040	0.000	29.991	0.000	0.000	0.000	0.000	0.000
80	A	79	ASN	0	0.035	0.001	28.203	-0.006	-0.006	0.000	0.000	0.000
81	A	80	GLU	-1	-0.878	-0.927	26.791	-0.015	-0.015	0.000	0.000	0.000
82	A	81	ILE	0	0.002	0.004	26.386	0.001	0.001	0.000	0.000	0.000
83	A	82	LEU	0	0.009	-0.005	23.551	-0.001	-0.001	0.000	0.000	0.000
84	A	83	LYS	1	0.959	1.005	22.498	0.003	0.003	0.000	0.000	0.000
85	A	84	GLU	-1	-0.816	-0.896	21.422	-0.007	-0.007	0.000	0.000	0.000
86	A	85	CYS	0	-0.062	-0.025	21.292	0.003	0.003	0.000	0.000	0.000
87	A	86	TYR	0	-0.007	-0.020	18.523	-0.009	-0.009	0.000	0.000	0.000
88	A	87	ALA	0	0.037	0.023	16.883	-0.011	-0.011	0.000	0.000	0.000
89	A	88	GLU	-1	-0.856	-0.917	16.338	-0.019	-0.019	0.000	0.000	0.000
90	A	89	ILE	0	-0.015	-0.014	14.421	0.002	0.002	0.000	0.000	0.000
91	A	90	ILE	0	0.008	-0.001	11.768	-0.025	-0.025	0.000	0.000	0.000
92	A	91	LEU	0	0.003	0.006	11.436	0.021	0.021	0.000	0.000	0.000
93	A	92	ARG	1	0.762	0.892	12.513	0.097	0.097	0.000	0.000	0.000
94	A	93	LEU	0	-0.064	-0.044	9.127	0.011	0.011	0.000	0.000	0.000
95	A	94	LYS	1	0.888	0.959	7.579	-0.295	-0.295	0.000	0.000	0.000
96	A	95	PRO	0	-0.027	-0.006	5.456	0.164	0.164	0.000	0.000	0.000
97	A	96	GLU	-1	-0.949	-0.971	3.434	-0.553	-0.351	0.011	-0.068	-0.144
98	A	97	ILE	0	-0.018	-0.025	5.357	0.047	0.086	0.000	-0.002	-0.038
99	A	98	ALA	0	-0.017	-0.007	8.740	-0.181	-0.181	0.000	0.000	0.000
100	A	99	TYR	0	0.000	-0.001	10.263	0.030	0.030	0.000	0.000	0.000
101	A	100	VAL	0	0.012	-0.005	14.409	-0.014	-0.014	0.000	0.000	0.000
102	A	101	ASP	-1	-0.829	-0.914	17.680	-0.116	-0.116	0.000	0.000	0.000
103	A	102	SER	0	0.002	-0.004	21.233	0.012	0.012	0.000	0.000	0.000
104	A	103	PRO	0	-0.102	-0.067	23.861	0.002	0.002	0.000	0.000	0.000
105	A	104	ASP	-1	-0.914	-0.948	27.237	-0.042	-0.042	0.000	0.000	0.000
106	A	105	VAL	0	0.004	-0.023	27.613	-0.005	-0.005	0.000	0.000	0.000
107	A	106	ILE	0	-0.058	-0.011	27.516	-0.001	-0.001	0.000	0.000	0.000
108	A	107	PRO	0	0.057	0.044	22.664	0.003	0.003	0.000	0.000	0.000
109	A	108	GLU	-1	-0.852	-0.945	22.761	-0.037	-0.037	0.000	0.000	0.000
110	A	109	ARG	1	0.858	0.927	23.075	0.019	0.019	0.000	0.000	0.000
111	A	110	LEU	0	0.048	0.029	21.230	0.006	0.006	0.000	0.000	0.000
112	A	111	SER	0	0.014	-0.003	18.770	-0.004	-0.004	0.000	0.000	0.000
113	A	112	ARG	1	0.974	0.984	19.083	0.012	0.012	0.000	0.000	0.000
114	A	113	GLU	-1	-0.874	-0.940	20.854	0.001	0.001	0.000	0.000	0.000
115	A	114	LEU	0	0.011	0.000	17.610	0.006	0.006	0.000	0.000	0.000
116	A	115	GLU	-1	-0.899	-0.952	15.620	0.036	0.036	0.000	0.000	0.000
117	A	116	GLU	-1	-1.021	-0.990	17.231	0.067	0.067	0.000	0.000	0.000
118	A	117	ILE	0	-0.005	-0.002	19.442	0.008	0.008	0.000	0.000	0.000
119	A	118	THR	0	-0.109	-0.064	14.231	0.013	0.013	0.000	0.000	0.000
120	A	119	GLY	0	0.038	0.027	14.947	0.030	0.030	0.000	0.000	0.000
121	A	120	LEU	0	-0.076	-0.038	9.453	0.050	0.050	0.000	0.000	0.000
122	A	121	ARG	1	0.950	0.990	10.237	-0.037	-0.037	0.000	0.000	0.000
123	A	122	VAL	0	-0.025	-0.023	11.560	-0.054	-0.054	0.000	0.000	0.000
124	A	123	VAL	0	-0.028	-0.014	14.022	0.018	0.018	0.000	0.000	0.000
125	A	124	ALA	0	-0.002	0.012	16.120	-0.028	-0.028	0.000	0.000	0.000
126	A	125	GLU	-1	-0.845	-0.926	18.987	-0.126	-0.126	0.000	0.000	0.000
127	A	126	HIS	0	0.006	-0.016	21.421	0.003	0.003	0.000	0.000	0.000
128	A	127	LYS	1	0.945	0.990	24.153	0.076	0.076	0.000	0.000	0.000
129	A	128	ALA	0	0.056	0.024	18.995	-0.005	-0.005	0.000	0.000	0.000
130	A	129	ASP	-1	-0.785	-0.903	19.948	-0.159	-0.159	0.000	0.000	0.000
131	A	130	GLU	-1	-1.039	-1.013	21.640	-0.123	-0.123	0.000	0.000	0.000
132	A	131	LYS	1	0.854	0.939	18.604	0.176	0.176	0.000	0.000	0.000
133	A	132	TYR	0	-0.072	-0.060	14.792	-0.024	-0.024	0.000	0.000	0.000
134	A	133	PRO	0	0.030	0.009	15.708	0.009	0.009	0.000	0.000	0.000
135	A	134	LEU	0	0.034	0.011	9.990	0.021	0.021	0.000	0.000	0.000
136	A	135	VAL	0	0.004	0.018	14.654	0.010	0.010	0.000	0.000	0.000
137	A	136	ALA	0	0.036	0.027	17.332	0.024	0.024	0.000	0.000	0.000
138	A	137	ALA	0	-0.020	-0.016	16.315	0.021	0.021	0.000	0.000	0.000
139	A	138	ALA	0	0.000	0.004	16.526	0.018	0.018	0.000	0.000	0.000
140	A	139	SER	0	0.017	0.008	18.222	0.031	0.031	0.000	0.000	0.000
141	A	140	ILE	0	-0.063	-0.030	21.313	0.021	0.021	0.000	0.000	0.000
142	A	141	ILE	0	-0.008	-0.001	18.248	0.018	0.018	0.000	0.000	0.000
143	A	142	ALA	0	0.018	0.006	21.531	0.018	0.018	0.000	0.000	0.000
144	A	143	LYS	1	0.940	0.953	23.183	0.131	0.131	0.000	0.000	0.000
145	A	144	VAL	0	0.010	0.029	24.987	0.011	0.011	0.000	0.000	0.000
146	A	145	GLU	-1	-0.903	-0.957	23.599	-0.084	-0.084	0.000	0.000	0.000
147	A	146	ARG	1	0.838	0.889	26.450	0.078	0.078	0.000	0.000	0.000
148	A	147	GLU	-1	-0.849	-0.931	28.912	-0.079	-0.079	0.000	0.000	0.000
149	A	148	ARG	1	0.957	0.993	26.078	0.104	0.104	0.000	0.000	0.000
150	A	149	GLU	-1	-0.834	-0.878	30.992	-0.043	-0.043	0.000	0.000	0.000
151	A	150	ILE	0	-0.064	-0.038	32.656	0.006	0.006	0.000	0.000	0.000
152	A	151	GLU	-1	-0.870	-0.945	34.743	-0.051	-0.051	0.000	0.000	0.000
153	A	152	ARG	1	0.871	0.914	34.363	0.046	0.046	0.000	0.000	0.000
154	A	153	LEU	0	-0.074	-0.052	35.938	0.004	0.004	0.000	0.000	0.000
155	A	154	LYS	1	0.854	0.946	38.780	0.050	0.050	0.000	0.000	0.000
156	A	155	GLU	-1	-0.948	-0.950	39.679	-0.039	-0.039	0.000	0.000	0.000
157	A	156	LYS	1	0.875	0.952	41.418	0.029	0.029	0.000	0.000	0.000
158	A	157	PHE	0	-0.076	-0.073	40.599	0.003	0.003	0.000	0.000	0.000
159	A	158	GLY	0	0.054	0.043	44.338	0.001	0.001	0.000	0.000	0.000
160	A	159	ASP	-1	-0.851	-0.931	43.346	-0.042	-0.042	0.000	0.000	0.000
161	A	160	PHE	0	0.003	-0.002	38.333	0.002	0.002	0.000	0.000	0.000
162	A	161	GLY	0	0.016	-0.003	42.338	0.000	0.000	0.000	0.000	0.000
163	A	162	SER	0	-0.050	-0.051	37.553	-0.002	-0.002	0.000	0.000	0.000
164	A	163	GLY	0	0.057	0.024	37.175	-0.003	-0.003	0.000	0.000	0.000
165	A	164	TYR	0	0.043	-0.001	32.134	0.001	0.001	0.000	0.000	0.000
166	A	165	ALA	0	0.002	-0.012	38.734	0.002	0.002	0.000	0.000	0.000
167	A	166	SER	0	-0.017	-0.017	40.698	0.001	0.001	0.000	0.000	0.000
168	A	167	ASP	-1	-0.792	-0.873	41.352	-0.040	-0.040	0.000	0.000	0.000
169	A	168	PRO	0	-0.048	-0.060	43.160	0.002	0.002	0.000	0.000	0.000
170	A	169	ARG	1	1.067	1.048	45.013	0.032	0.032	0.000	0.000	0.000
171	A	170	THR	0	0.003	0.002	41.336	0.000	0.000	0.000	0.000	0.000
172	A	171	ARG	1	0.899	0.973	44.365	0.033	0.033	0.000	0.000	0.000
173	A	172	GLU	-1	-0.969	-0.980	46.775	-0.026	-0.026	0.000	0.000	0.000
174	A	173	VAL	0	0.048	0.030	46.058	0.001	0.001	0.000	0.000	0.000
175	A	174	LEU	0	-0.004	-0.010	42.851	0.001	0.001	0.000	0.000	0.000
176	A	175	LYS	1	0.913	0.962	46.890	0.022	0.022	0.000	0.000	0.000
177	A	176	GLU	-1	-0.918	-0.960	50.422	-0.023	-0.023	0.000	0.000	0.000
178	A	177	TRP	0	0.042	0.010	43.044	0.001	0.001	0.000	0.000	0.000
179	A	178	ILE	0	-0.040	-0.017	47.211	0.001	0.001	0.000	0.000	0.000
180	A	179	ALA	0	-0.039	-0.017	50.354	0.001	0.001	0.000	0.000	0.000
181	A	180	SER	0	-0.033	-0.012	51.366	0.001	0.001	0.000	0.000	0.000
182	A	181	GLY	0	-0.007	0.002	52.398	0.001	0.001	0.000	0.000	0.000
183	A	182	ARG	1	0.873	0.933	50.027	0.017	0.017	0.000	0.000	0.000
184	A	183	ILE	0	0.006	0.000	44.528	-0.001	-0.001	0.000	0.000	0.000
185	A	184	PRO	0	0.012	0.020	42.747	0.001	0.001	0.000	0.000	0.000
186	A	185	SER	0	0.069	0.017	39.886	-0.001	-0.001	0.000	0.000	0.000
187	A	186	CYS	0	-0.064	-0.009	37.800	0.000	0.000	0.000	0.000	0.000
188	A	187	VAL	0	0.031	0.006	38.022	-0.003	-0.003	0.000	0.000	0.000
189	A	188	ARG	1	0.799	0.914	31.588	0.048	0.048	0.000	0.000	0.000
190	A	189	MET	0	0.026	-0.004	38.601	0.000	0.000	0.000	0.000	0.000
191	A	190	ARG	1	0.848	0.918	38.541	0.015	0.015	0.000	0.000	0.000
192	A	191	TRP	0	-0.007	0.010	33.592	0.001	0.001	0.000	0.000	0.000
193	A	192	LYS	1	0.988	0.989	39.971	0.026	0.026	0.000	0.000	0.000
194	A	193	THR	0	-0.009	-0.016	41.790	0.001	0.001	0.000	0.000	0.000
195	A	194	VAL	0	0.053	0.032	42.084	0.001	0.001	0.000	0.000	0.000
196	A	195	SER	0	0.036	0.021	44.065	0.002	0.002	0.000	0.000	0.000
197	A	196	ASN	0	-0.031	-0.032	46.323	0.000	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.009	-0.004	46.693	0.001	0.001	0.000	0.000	0.000
199	A	198	ARG	1	0.963	0.984	46.917	0.017	0.017	0.000	0.000	0.000
200	A	199	GLN	0	-0.049	-0.019	49.286	0.001	0.001	0.000	0.000	0.000
201	A	200	LYS	1	0.883	0.961	51.830	0.020	0.020	0.000	0.000	0.000
202	A	201	NME	0	0.010	0.018	53.291	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )