FMO DATABASE

FMODB ID: 94JG2

Calculation Name: 1ILW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ILW

Chain ID: A

ChEMBL ID:

UniProt ID: O58727

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	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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1963646.617203
FMO2-HF: Nuclear repulsion	1893379.343747
FMO2-HF: Total energy	-70267.273456
FMO2-MP2: Total energy	-70472.872804

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-12.673	-13.313	26.563	-13.726	-12.199	-0.069

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.013

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	4	GLU	-1	-0.849	-0.898	2.678	-3.321	0.083	0.113	-1.700	-1.818	0.007
4	A	5	ALA	0	0.041	0.014	3.030	-1.894	-0.617	0.157	-0.703	-0.730	-0.007
5	A	6	LEU	0	-0.049	-0.004	5.697	0.296	0.296	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.002	-0.017	8.936	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.005	-0.028	11.668	0.075	0.075	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.022	-0.020	14.672	0.002	0.002	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.720	-0.839	17.558	-0.238	-0.238	0.000	0.000	0.000	0.000
10	A	11	MET	0	0.009	0.032	18.910	0.025	0.025	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.016	-0.026	20.789	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.860	0.909	23.458	0.117	0.117	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.755	-0.889	26.843	-0.105	-0.105	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.038	-0.010	24.143	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.022	0.009	24.008	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.006	-0.016	28.411	0.006	0.006	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.007	0.003	31.719	0.000	0.000	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.025	0.005	31.165	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.045	-0.031	32.171	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.086	-0.050	29.849	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.045	0.001	30.181	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.034	0.009	26.835	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.014	0.002	29.851	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.898	-0.953	30.372	-0.099	-0.099	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.027	0.014	26.915	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.782	-0.919	25.445	-0.112	-0.112	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.814	0.897	26.102	0.092	0.092	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.005	0.012	21.312	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.020	0.026	21.283	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.004	-0.001	20.550	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.855	0.922	19.027	0.129	0.129	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.035	0.010	16.407	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.030	-0.010	15.847	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.863	-0.891	15.743	-0.135	-0.135	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.025	-0.047	13.286	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.033	0.019	11.300	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.923	0.974	10.893	0.106	0.106	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.882	0.931	11.876	0.169	0.169	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.025	-0.036	6.832	0.054	0.054	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.960	0.993	7.165	0.082	0.082	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.940	-0.978	8.217	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.749	0.880	7.037	0.248	0.248	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.017	0.021	5.154	0.249	0.249	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.067	-0.024	2.871	-2.534	-0.355	0.587	-1.081	-1.685	-0.009
45	A	46	LEU	0	0.037	0.023	2.472	-2.344	-0.521	0.889	-0.632	-2.080	-0.003
46	A	47	ILE	0	0.006	-0.003	3.705	0.296	0.387	0.010	-0.008	-0.093	0.000
47	A	48	VAL	0	0.006	0.005	7.468	0.043	0.043	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.023	0.030	9.944	0.048	0.048	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.032	-0.040	13.757	0.006	0.006	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.887	0.944	16.156	0.230	0.230	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.776	-0.889	19.710	-0.189	-0.189	0.000	0.000	0.000	0.000
52	A	53	TRP	0	-0.018	-0.020	22.075	0.006	0.006	0.000	0.000	0.000	0.000
53	A	54	HIS	1	0.906	0.964	24.100	0.152	0.152	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.018	0.040	27.627	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.727	-0.851	30.470	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.023	-0.014	33.950	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	HIS	0	0.057	0.038	28.482	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.011	0.012	30.710	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.063	-0.038	30.589	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.038	-0.029	30.679	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.925	0.970	35.111	0.088	0.088	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.904	-0.942	37.148	-0.080	-0.080	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.773	0.874	34.879	0.091	0.091	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.023	-0.016	39.215	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.010	0.018	35.811	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.004	-0.015	33.983	0.004	0.004	0.000	0.000	0.000	0.000
67	A	68	TRP	0	-0.031	-0.020	30.406	0.005	0.005	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.014	0.019	34.171	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.867	0.892	33.600	0.080	0.080	0.000	0.000	0.000	0.000
70	A	71	HIS	1	0.865	0.933	27.749	0.134	0.134	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.074	-0.015	25.172	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.028	0.002	27.156	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.033	-0.030	26.011	0.007	0.007	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.031	-0.024	26.757	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.030	-0.015	28.458	0.010	0.010	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.078	0.015	28.233	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.010	0.022	27.998	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.024	-0.017	24.946	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.816	-0.878	23.566	-0.123	-0.123	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.000	-0.007	17.163	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.023	-0.018	21.352	0.016	0.016	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.048	-0.012	16.824	0.007	0.007	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.880	-0.935	17.456	-0.140	-0.140	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.064	-0.037	12.788	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.027	-0.011	9.828	0.045	0.045	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.900	-0.961	12.538	-0.154	-0.154	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.953	-0.969	8.195	-0.400	-0.400	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.032	-0.009	8.540	-0.142	-0.142	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.003	-0.004	7.806	0.075	0.075	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.009	-0.010	10.513	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.029	-0.013	11.779	0.014	0.014	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.005	-0.003	15.232	0.029	0.029	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.804	0.900	19.053	0.242	0.242	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.031	-0.026	21.006	0.014	0.014	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.062	0.015	22.596	0.006	0.006	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.935	-0.968	25.444	-0.123	-0.123	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.023	-0.006	28.404	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.769	-0.883	31.421	-0.091	-0.091	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.823	0.956	22.343	0.192	0.192	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.862	-0.945	27.383	-0.135	-0.135	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.060	-0.041	22.150	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.005	0.013	23.358	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.014	-0.040	18.873	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.021	0.000	16.214	0.009	0.009	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.032	-0.026	12.450	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.826	-0.900	16.775	-0.203	-0.203	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.029	-0.017	20.372	0.014	0.014	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.037	-0.031	16.046	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.833	-0.930	13.649	-0.303	-0.303	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.027	0.009	10.222	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.035	0.001	10.514	-0.132	-0.132	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.921	0.961	10.601	0.166	0.166	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.056	0.038	7.498	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.009	0.018	6.232	-0.241	-0.241	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.863	0.911	5.598	-0.081	-0.081	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.027	0.002	6.554	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.066	-0.042	2.663	-0.806	0.779	0.500	-0.745	-1.340	-0.001
118	A	119	GLY	0	0.029	0.020	1.672	-2.353	-14.441	24.266	-8.565	-3.614	-0.055
119	A	120	VAL	0	-0.052	-0.014	3.289	-0.972	-0.100	0.042	-0.265	-0.650	-0.001
120	A	121	LYS	1	0.804	0.862	4.572	1.379	1.596	-0.001	-0.027	-0.189	0.000
121	A	122	ARG	1	0.781	0.870	6.876	0.693	0.693	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.001	0.002	7.142	-0.243	-0.243	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.014	-0.014	8.293	0.185	0.185	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.005	0.015	11.282	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	126	CYS	0	-0.035	-0.001	14.215	0.052	0.052	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.045	0.014	16.649	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.007	-0.001	19.380	0.020	0.020	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.029	0.013	22.112	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.015	-0.018	23.038	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.766	-0.895	24.045	-0.158	-0.158	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.025	-0.018	25.404	0.008	0.008	0.000	0.000	0.000	0.000
132	A	133	CYS	0	0.012	0.004	21.077	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.012	0.031	19.029	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.903	0.906	19.593	0.149	0.149	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.029	-0.002	21.218	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.027	-0.003	15.283	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.003	-0.002	16.598	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.013	-0.022	17.626	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.783	-0.862	17.583	-0.287	-0.287	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.042	-0.024	13.521	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.013	-0.001	14.966	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.828	0.912	17.416	0.283	0.283	0.000	0.000	0.000	0.000
143	A	144	HIS	0	-0.032	-0.011	13.959	0.018	0.018	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.031	0.030	14.199	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.067	-0.019	8.354	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.866	-0.911	11.612	-0.262	-0.262	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.022	-0.008	11.746	-0.091	-0.091	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.067	-0.069	12.067	0.103	0.103	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.017	-0.013	14.545	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.023	0.004	13.014	0.028	0.028	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.934	0.951	17.239	0.136	0.136	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.838	-0.901	19.696	-0.159	-0.159	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.014	-0.017	17.854	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.001	0.010	19.220	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.883	0.951	21.547	0.134	0.134	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.019	-0.006	25.109	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.057	-0.033	27.573	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.859	0.913	31.084	0.116	0.116	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.098	0.049	31.741	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.818	-0.882	31.970	-0.087	-0.087	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.851	-0.931	31.235	-0.111	-0.111	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.908	-0.954	27.669	-0.144	-0.144	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.918	-0.970	27.823	-0.106	-0.106	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.873	0.939	29.053	0.090	0.090	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.016	0.022	25.706	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.024	-0.019	22.857	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.949	-0.980	24.987	-0.116	-0.116	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.817	-0.878	26.813	-0.171	-0.171	0.000	0.000	0.000	0.000
169	A	170	MET	0	-0.004	0.008	21.347	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.972	0.989	22.559	0.123	0.123	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.102	-0.054	23.710	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.913	0.957	23.381	0.190	0.190	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.025	0.020	20.824	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.060	-0.020	17.444	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.903	0.963	15.888	0.320	0.320	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.010	0.000	17.625	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.030	-0.017	15.403	0.022	0.022	0.000	0.000	0.000	0.000
178	A	179	GLN	0	0.022	0.014	17.932	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	180	PHE	0	0.008	0.023	11.833	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)