FMO DATABASE

FMODB ID: LL599

Calculation Name: 1R8I-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R8I

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L6G5

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	189
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1878316.429401
FMO2-HF: Nuclear repulsion	1802105.982747
FMO2-HF: Total energy	-76210.446654
FMO2-MP2: Total energy	-76424.322049

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:31:ACE )

Summations of interaction energy for fragment #1(A:31: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.
-0.34	1.439	0.491	-0.95	-1.321	-0.003

Interaction energy analysis for fragmet #1(A:31:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.010

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	33	GLU	-1	-0.826	-0.931	3.848	-0.277	0.944	-0.006	-0.554	-0.661	-0.002
4	A	34	LEU	0	-0.028	-0.003	2.646	-0.076	0.416	0.497	-0.384	-0.605	-0.001
5	A	35	ILE	0	0.027	0.002	4.177	-0.151	-0.085	0.000	-0.012	-0.055	0.000
6	A	36	LYS	1	0.828	0.930	6.065	0.215	0.215	0.000	0.000	0.000	0.000
7	A	37	GLN	0	0.014	-0.007	7.964	0.021	0.021	0.000	0.000	0.000	0.000
8	A	38	GLY	0	-0.006	-0.002	9.638	0.000	0.000	0.000	0.000	0.000	0.000
9	A	39	GLU	-1	-0.831	-0.895	10.783	-0.199	-0.199	0.000	0.000	0.000	0.000
10	A	40	GLN	0	0.030	0.004	12.419	0.027	0.027	0.000	0.000	0.000	0.000
11	A	41	LEU	0	-0.008	-0.003	13.963	0.011	0.011	0.000	0.000	0.000	0.000
12	A	42	GLU	-1	-0.854	-0.930	15.220	0.071	0.071	0.000	0.000	0.000	0.000
13	A	43	GLN	0	-0.028	-0.024	15.745	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	44	MET	0	-0.051	-0.011	17.012	0.002	0.002	0.000	0.000	0.000	0.000
15	A	45	ALA	0	0.053	0.023	20.030	0.000	0.000	0.000	0.000	0.000	0.000
16	A	46	GLN	0	-0.042	-0.009	19.858	0.001	0.001	0.000	0.000	0.000	0.000
17	A	47	GLN	0	0.073	0.036	22.053	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	48	LEU	0	-0.017	0.017	24.179	0.000	0.000	0.000	0.000	0.000	0.000
19	A	49	GLU	-1	-0.898	-0.952	26.166	0.018	0.018	0.000	0.000	0.000	0.000
20	A	50	GLN	0	-0.029	-0.011	26.703	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	51	LEU	0	-0.034	-0.023	28.235	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	52	LYS	1	0.890	0.942	30.209	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	53	SER	0	0.015	0.013	31.987	0.000	0.000	0.000	0.000	0.000	0.000
24	A	54	GLN	0	0.008	-0.002	31.513	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	55	LEU	0	0.021	0.026	34.962	0.000	0.000	0.000	0.000	0.000	0.000
26	A	56	GLU	-1	-0.849	-0.918	36.504	0.007	0.007	0.000	0.000	0.000	0.000
27	A	57	THR	0	-0.030	-0.010	38.096	0.000	0.000	0.000	0.000	0.000	0.000
28	A	58	GLN	0	-0.057	-0.056	37.535	0.002	0.002	0.000	0.000	0.000	0.000
29	A	59	LYS	1	0.920	0.982	40.474	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	60	ASN	0	0.020	0.005	42.428	0.000	0.000	0.000	0.000	0.000	0.000
31	A	61	MET	0	-0.038	-0.031	42.053	0.000	0.000	0.000	0.000	0.000	0.000
32	A	62	TYR	0	-0.008	-0.045	44.871	0.000	0.000	0.000	0.000	0.000	0.000
33	A	63	GLU	-1	-0.866	-0.965	46.386	0.002	0.002	0.000	0.000	0.000	0.000
34	A	64	SER	0	-0.085	-0.035	48.286	0.000	0.000	0.000	0.000	0.000	0.000
35	A	65	MET	0	0.020	0.024	47.321	0.000	0.000	0.000	0.000	0.000	0.000
36	A	66	ALA	0	-0.019	0.005	51.027	0.000	0.000	0.000	0.000	0.000	0.000
37	A	67	LYS	1	0.821	0.932	49.922	0.000	0.000	0.000	0.000	0.000	0.000
38	A	68	THR	0	-0.059	-0.048	54.040	0.000	0.000	0.000	0.000	0.000	0.000
39	A	69	THR	0	-0.004	0.028	55.108	0.000	0.000	0.000	0.000	0.000	0.000
40	A	70	ASN	0	-0.006	0.004	57.213	0.000	0.000	0.000	0.000	0.000	0.000
41	A	71	LEU	0	-0.011	-0.012	57.314	0.000	0.000	0.000	0.000	0.000	0.000
42	A	72	GLY	0	-0.004	0.002	60.437	0.000	0.000	0.000	0.000	0.000	0.000
43	A	73	ASP	-1	-1.008	-0.998	62.530	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	74	LEU	0	-0.058	-0.050	61.722	0.000	0.000	0.000	0.000	0.000	0.000
45	A	75	LEU	0	0.002	0.012	61.035	0.000	0.000	0.000	0.000	0.000	0.000
46	A	76	GLY	0	0.010	0.018	65.177	0.000	0.000	0.000	0.000	0.000	0.000
47	A	77	THR	0	0.030	-0.011	68.961	0.000	0.000	0.000	0.000	0.000	0.000
48	A	78	SER	0	-0.058	-0.041	71.734	0.000	0.000	0.000	0.000	0.000	0.000
49	A	79	THR	0	-0.067	-0.014	67.683	0.000	0.000	0.000	0.000	0.000	0.000
50	A	80	ASN	0	0.018	-0.005	68.146	0.000	0.000	0.000	0.000	0.000	0.000
51	A	81	THR	0	-0.006	0.021	68.356	0.000	0.000	0.000	0.000	0.000	0.000
52	A	82	LEU	0	0.008	-0.013	68.857	0.000	0.000	0.000	0.000	0.000	0.000
53	A	83	ALA	0	0.064	0.036	65.400	0.000	0.000	0.000	0.000	0.000	0.000
54	A	84	ASN	0	-0.035	-0.021	63.872	0.000	0.000	0.000	0.000	0.000	0.000
55	A	85	ASN	0	0.068	-0.006	61.543	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	86	LEU	0	-0.059	-0.029	56.788	0.000	0.000	0.000	0.000	0.000	0.000
57	A	87	PRO	0	-0.010	0.035	55.723	0.000	0.000	0.000	0.000	0.000	0.000
58	A	88	ASP	-1	-0.836	-0.943	53.068	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	89	ASN	0	0.065	0.005	51.361	0.001	0.001	0.000	0.000	0.000	0.000
60	A	90	TRP	0	0.016	0.034	46.558	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	91	LYS	1	0.885	0.975	49.547	0.016	0.016	0.000	0.000	0.000	0.000
62	A	92	GLU	-1	-0.870	-0.943	47.115	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	93	VAL	0	-0.029	0.023	46.171	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	94	TYR	0	-0.105	-0.096	46.549	0.000	0.000	0.000	0.000	0.000	0.000
65	A	95	SER	0	-0.031	-0.047	46.259	0.000	0.000	0.000	0.000	0.000	0.000
66	A	96	ASP	-1	-0.865	-0.941	42.109	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	97	ALA	0	-0.050	-0.051	42.811	0.000	0.000	0.000	0.000	0.000	0.000
68	A	98	MET	0	-0.080	-0.021	44.292	0.001	0.001	0.000	0.000	0.000	0.000
69	A	99	ASN	0	-0.003	0.009	41.632	0.001	0.001	0.000	0.000	0.000	0.000
70	A	100	SER	0	-0.064	-0.025	39.472	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	101	SER	0	0.001	0.009	35.547	0.002	0.002	0.000	0.000	0.000	0.000
72	A	102	SER	0	-0.058	-0.036	36.408	0.002	0.002	0.000	0.000	0.000	0.000
73	A	103	SER	0	-0.002	-0.014	38.482	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	104	VAL	0	-0.030	0.006	37.441	0.001	0.001	0.000	0.000	0.000	0.000
75	A	105	THR	0	-0.013	-0.025	39.952	0.001	0.001	0.000	0.000	0.000	0.000
76	A	106	PRO	0	-0.021	-0.004	43.586	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	107	SER	0	0.091	0.061	43.440	0.000	0.000	0.000	0.000	0.000	0.000
78	A	108	VAL	0	0.104	0.032	44.911	0.001	0.001	0.000	0.000	0.000	0.000
79	A	109	ASN	0	0.020	0.005	45.102	0.000	0.000	0.000	0.000	0.000	0.000
80	A	110	SER	0	-0.055	-0.018	47.109	0.000	0.000	0.000	0.000	0.000	0.000
81	A	111	MET	0	-0.099	-0.033	48.874	0.001	0.001	0.000	0.000	0.000	0.000
82	A	112	MET	0	-0.009	-0.010	51.173	0.001	0.001	0.000	0.000	0.000	0.000
83	A	113	GLY	0	-0.059	-0.029	52.838	0.000	0.000	0.000	0.000	0.000	0.000
84	A	114	GLN	0	-0.005	-0.024	51.739	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	115	PHE	0	0.082	0.031	48.516	0.000	0.000	0.000	0.000	0.000	0.000
86	A	116	ASN	0	-0.059	-0.047	50.524	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	117	ALA	0	-0.014	0.005	53.036	0.000	0.000	0.000	0.000	0.000	0.000
88	A	118	GLU	-1	-0.831	-0.937	54.307	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	119	VAL	0	-0.087	-0.038	50.904	0.000	0.000	0.000	0.000	0.000	0.000
90	A	120	ASP	-1	-0.842	-0.898	54.369	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	121	ASP	-1	-0.977	-0.989	57.353	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	122	MET	0	-0.038	0.026	58.517	0.001	0.001	0.000	0.000	0.000	0.000
93	A	123	THR	0	0.060	0.046	59.660	0.000	0.000	0.000	0.000	0.000	0.000
94	A	124	PRO	0	0.032	0.004	59.123	0.000	0.000	0.000	0.000	0.000	0.000
95	A	125	SER	0	-0.043	-0.031	60.221	0.001	0.001	0.000	0.000	0.000	0.000
96	A	126	GLU	-1	-0.932	-0.976	62.172	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	127	ALA	0	0.004	-0.006	57.469	0.000	0.000	0.000	0.000	0.000	0.000
98	A	128	ILE	0	-0.023	0.001	56.832	0.000	0.000	0.000	0.000	0.000	0.000
99	A	129	ALA	0	0.053	0.033	58.854	0.000	0.000	0.000	0.000	0.000	0.000
100	A	130	TYR	0	-0.001	0.005	55.939	0.001	0.001	0.000	0.000	0.000	0.000
101	A	131	MET	0	-0.032	-0.040	53.208	0.000	0.000	0.000	0.000	0.000	0.000
102	A	132	ASN	0	0.044	0.015	55.726	0.000	0.000	0.000	0.000	0.000	0.000
103	A	133	LYS	1	0.954	0.993	57.830	0.009	0.009	0.000	0.000	0.000	0.000
104	A	134	LYS	1	0.927	0.968	55.154	0.011	0.011	0.000	0.000	0.000	0.000
105	A	135	LEU	0	0.022	0.004	51.694	0.000	0.000	0.000	0.000	0.000	0.000
106	A	136	ALA	0	-0.025	-0.011	54.505	0.001	0.001	0.000	0.000	0.000	0.000
107	A	137	GLU	-1	-0.987	-0.993	57.367	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	138	LYS	1	0.862	0.934	52.930	0.009	0.009	0.000	0.000	0.000	0.000
109	A	139	GLY	0	0.037	0.017	52.722	0.000	0.000	0.000	0.000	0.000	0.000
110	A	140	ALA	0	0.015	0.028	50.682	0.000	0.000	0.000	0.000	0.000	0.000
111	A	141	TYR	0	-0.004	0.008	50.781	0.000	0.000	0.000	0.000	0.000	0.000
112	A	142	ASP	-1	-0.867	-0.914	52.436	0.000	0.000	0.000	0.000	0.000	0.000
113	A	143	ARG	1	0.967	0.953	49.984	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	144	VAL	0	0.004	0.045	49.116	0.001	0.001	0.000	0.000	0.000	0.000
115	A	145	MET	0	-0.039	-0.047	48.608	0.001	0.001	0.000	0.000	0.000	0.000
116	A	146	ALA	0	0.003	0.024	46.567	0.000	0.000	0.000	0.000	0.000	0.000
117	A	147	GLU	-1	-0.887	-0.965	44.802	0.004	0.004	0.000	0.000	0.000	0.000
118	A	148	LYS	1	0.891	0.965	43.902	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	149	ALA	0	-0.013	-0.003	42.394	0.001	0.001	0.000	0.000	0.000	0.000
120	A	150	TYR	0	-0.002	-0.090	40.095	0.000	0.000	0.000	0.000	0.000	0.000
121	A	151	ASN	0	-0.017	-0.017	39.284	0.001	0.001	0.000	0.000	0.000	0.000
122	A	152	ASN	0	-0.073	-0.035	38.404	0.001	0.001	0.000	0.000	0.000	0.000
123	A	153	GLN	0	0.079	0.035	33.421	0.001	0.001	0.000	0.000	0.000	0.000
124	A	154	MET	0	0.011	0.008	34.524	0.001	0.001	0.000	0.000	0.000	0.000
125	A	155	GLN	0	-0.060	-0.030	34.232	0.002	0.002	0.000	0.000	0.000	0.000
126	A	156	GLU	-1	-0.832	-0.915	31.664	0.010	0.010	0.000	0.000	0.000	0.000
127	A	157	LEU	0	-0.019	-0.014	29.616	0.002	0.002	0.000	0.000	0.000	0.000
128	A	158	SER	0	-0.045	-0.027	29.171	0.004	0.004	0.000	0.000	0.000	0.000
129	A	159	ASP	-1	-0.895	-0.942	29.337	0.029	0.029	0.000	0.000	0.000	0.000
130	A	160	MET	0	-0.065	-0.036	26.354	0.003	0.003	0.000	0.000	0.000	0.000
131	A	161	GLN	0	-0.015	0.000	25.013	0.003	0.003	0.000	0.000	0.000	0.000
132	A	162	ALA	0	0.058	0.032	24.414	0.008	0.008	0.000	0.000	0.000	0.000
133	A	163	LEU	0	-0.053	-0.027	23.434	0.009	0.009	0.000	0.000	0.000	0.000
134	A	164	THR	0	0.014	-0.026	19.532	0.007	0.007	0.000	0.000	0.000	0.000
135	A	165	GLU	-1	-0.995	-0.990	19.792	0.087	0.087	0.000	0.000	0.000	0.000
136	A	166	GLN	0	-0.008	-0.005	20.094	0.013	0.013	0.000	0.000	0.000	0.000
137	A	167	ILE	0	0.012	0.005	16.886	0.014	0.014	0.000	0.000	0.000	0.000
138	A	168	LYS	1	0.985	1.003	15.565	-0.071	-0.071	0.000	0.000	0.000	0.000
139	A	169	SER	0	-0.084	-0.053	16.568	0.007	0.007	0.000	0.000	0.000	0.000
140	A	170	THR	0	-0.196	-0.093	16.849	0.003	0.003	0.000	0.000	0.000	0.000
141	A	171	PRO	0	-0.034	-0.012	12.815	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	172	ASP	-1	-0.781	-0.892	15.058	0.062	0.062	0.000	0.000	0.000	0.000
143	A	173	LEU	0	0.012	-0.008	11.872	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	174	LYS	1	0.958	0.996	15.498	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	175	SER	0	-0.008	-0.016	18.749	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	176	ILE	0	-0.025	-0.010	14.074	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	177	ALA	0	0.022	0.020	18.201	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	178	ASP	-1	-0.904	-0.954	19.799	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	179	LEU	0	-0.038	-0.013	20.763	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	180	GLN	0	0.041	0.028	19.823	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	181	ALA	0	0.042	0.013	22.205	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	182	ARG	1	0.881	0.940	25.253	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	183	ILE	0	0.037	-0.001	22.729	0.000	0.000	0.000	0.000	0.000	0.000
154	A	184	GLN	0	-0.035	-0.016	25.490	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	185	THR	0	-0.031	-0.013	27.364	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	186	SER	0	-0.003	-0.008	29.939	0.001	0.001	0.000	0.000	0.000	0.000
157	A	187	GLN	0	-0.043	-0.010	25.968	0.005	0.005	0.000	0.000	0.000	0.000
158	A	188	GLY	0	0.019	0.008	30.618	0.000	0.000	0.000	0.000	0.000	0.000
159	A	189	ALA	0	-0.012	0.007	33.383	0.001	0.001	0.000	0.000	0.000	0.000
160	A	190	ILE	0	0.044	0.022	32.213	0.001	0.001	0.000	0.000	0.000	0.000
161	A	191	GLN	0	0.001	0.003	31.272	0.000	0.000	0.000	0.000	0.000	0.000
162	A	192	GLY	0	0.026	0.004	35.753	0.001	0.001	0.000	0.000	0.000	0.000
163	A	193	GLU	-1	-0.732	-0.799	38.289	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	194	GLN	0	0.003	-0.019	37.877	0.002	0.002	0.000	0.000	0.000	0.000
165	A	195	ALA	0	0.017	0.045	40.445	0.001	0.001	0.000	0.000	0.000	0.000
166	A	196	LYS	1	0.847	0.907	42.489	0.010	0.010	0.000	0.000	0.000	0.000
167	A	197	LEU	0	-0.002	0.015	41.524	0.001	0.001	0.000	0.000	0.000	0.000
168	A	198	ASN	0	0.046	0.026	41.918	0.002	0.002	0.000	0.000	0.000	0.000
169	A	199	LEU	0	0.029	0.019	45.924	0.001	0.001	0.000	0.000	0.000	0.000
170	A	200	MET	0	-0.010	-0.018	48.032	0.001	0.001	0.000	0.000	0.000	0.000
171	A	201	ASN	0	-0.049	-0.034	48.307	0.000	0.000	0.000	0.000	0.000	0.000
172	A	202	MET	0	-0.017	-0.013	49.963	0.000	0.000	0.000	0.000	0.000	0.000
173	A	203	LEU	0	-0.035	-0.034	51.659	0.000	0.000	0.000	0.000	0.000	0.000
174	A	204	GLN	0	0.092	0.036	52.465	0.001	0.001	0.000	0.000	0.000	0.000
175	A	205	GLN	0	0.034	0.021	53.246	0.001	0.001	0.000	0.000	0.000	0.000
176	A	206	SER	0	-0.043	-0.047	55.755	0.000	0.000	0.000	0.000	0.000	0.000
177	A	207	GLN	0	0.032	0.032	56.184	0.001	0.001	0.000	0.000	0.000	0.000
178	A	208	ASP	-1	-0.866	-0.934	57.981	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	209	LYS	1	0.804	0.918	57.661	0.010	0.010	0.000	0.000	0.000	0.000
180	A	210	LEU	0	0.039	0.030	62.021	0.000	0.000	0.000	0.000	0.000	0.000
181	A	211	LEU	0	0.032	0.033	63.155	0.000	0.000	0.000	0.000	0.000	0.000
182	A	212	ARG	1	0.856	0.903	61.307	0.006	0.006	0.000	0.000	0.000	0.000
183	A	213	ALA	0	-0.012	-0.006	66.397	0.000	0.000	0.000	0.000	0.000	0.000
184	A	214	GLN	0	0.062	0.053	67.519	0.000	0.000	0.000	0.000	0.000	0.000
185	A	215	LYS	1	0.830	0.935	67.090	0.004	0.004	0.000	0.000	0.000	0.000
186	A	216	ASP	-1	-0.922	-0.949	71.550	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	217	ARG	1	0.954	0.950	73.243	0.005	0.005	0.000	0.000	0.000	0.000
188	A	218	ALA	0	-0.065	-0.023	75.032	0.000	0.000	0.000	0.000	0.000	0.000
189	A	219	NME	0	0.007	0.019	74.102	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:31:ACE )