FMO DATABASE

FMODB ID: 2K1YR

Calculation Name: 2I1S-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I1S

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PRU3

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	181
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1982316.827677
FMO2-HF: Nuclear repulsion	1909130.150948
FMO2-HF: Total energy	-73186.67673
FMO2-MP2: Total energy	-73401.769772

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:3:ACE )

Summations of interaction energy for fragment #1(A:3: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.
0.181	2.119	0.523	-1.123	-1.339	-0.002

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.002

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	5	PHE	0	0.011	0.019	3.640	0.179	1.577	0.003	-0.694	-0.707	-0.001
4	A	6	GLU	-1	-0.882	-0.939	4.312	0.159	0.353	0.000	-0.024	-0.171	0.000
5	A	7	LYS	1	0.867	0.926	6.567	0.223	0.223	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.002	0.005	9.928	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.022	-0.001	12.108	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	10	HIS	0	-0.003	-0.012	15.221	0.003	0.003	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.038	0.022	18.416	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.865	0.929	21.051	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.051	0.024	22.318	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.088	-0.054	26.051	0.006	0.006	0.000	0.000	0.000	0.000
13	A	15	ILE	0	0.133	0.084	29.831	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.837	0.903	32.370	0.013	0.013	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.008	-0.002	35.108	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.094	0.081	37.015	0.000	0.000	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.154	-0.076	37.635	0.001	0.001	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.114	0.030	38.248	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	GLN	0	-0.010	0.018	32.530	0.003	0.003	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.105	0.086	31.216	0.003	0.003	0.000	0.000	0.000	0.000
21	A	23	TRP	0	-0.079	-0.049	26.250	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.892	0.943	24.440	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.754	0.874	22.431	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.094	0.054	18.394	0.010	0.010	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.075	-0.044	14.767	0.019	0.019	0.000	0.000	0.000	0.000
26	A	28	VAL	0	0.066	0.027	13.547	0.018	0.018	0.000	0.000	0.000	0.000
27	A	29	PRO	0	0.041	0.016	8.785	0.020	0.020	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.817	-0.917	9.104	-0.309	-0.309	0.000	0.000	0.000	0.000
29	A	31	ASN	0	-0.053	-0.032	7.952	0.138	0.138	0.000	0.000	0.000	0.000
30	A	32	TYR	0	0.058	0.028	11.469	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.048	-0.011	13.710	0.010	0.010	0.000	0.000	0.000	0.000
32	A	34	PHE	0	0.031	-0.003	16.927	0.021	0.021	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.025	0.008	19.349	0.014	0.014	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.839	-0.932	14.504	-0.177	-0.177	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.028	-0.016	17.369	0.022	0.022	0.000	0.000	0.000	0.000
36	A	38	HIS	0	-0.052	0.002	19.214	0.015	0.015	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.989	0.983	18.938	0.093	0.093	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.014	0.025	17.890	0.011	0.011	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.051	-0.042	19.931	0.012	0.012	0.000	0.000	0.000	0.000
40	A	42	GLN	0	0.020	-0.001	23.424	0.008	0.008	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.055	0.052	21.270	0.004	0.004	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.079	-0.056	21.710	0.007	0.007	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.107	-0.060	24.291	0.006	0.006	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.912	-0.937	26.681	0.017	0.017	0.000	0.000	0.000	0.000
45	A	47	TRP	0	-0.092	-0.043	27.726	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.890	-0.974	28.086	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.945	-0.959	26.290	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	50	TYR	0	0.017	0.025	29.042	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	51	HIS	1	0.773	0.903	31.982	0.013	0.013	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.022	-0.006	31.316	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	53	HIS	1	0.861	0.914	25.226	0.058	0.058	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.941	-0.972	28.539	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.025	-0.017	23.027	0.005	0.005	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.913	-0.946	27.899	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.036	-0.018	23.431	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.026	0.027	28.391	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.025	0.012	26.285	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	60	PRO	0	-0.010	0.014	23.617	0.005	0.005	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.892	0.941	21.369	0.135	0.135	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.016	-0.017	27.430	0.003	0.003	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.010	0.001	30.093	0.005	0.005	0.000	0.000	0.000	0.000
62	A	64	MET	0	-0.034	-0.013	31.880	0.006	0.006	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.029	-0.010	31.097	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.784	-0.872	28.122	-0.077	-0.077	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.930	0.969	29.856	0.044	0.044	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.039	-0.017	23.896	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.086	0.029	26.901	0.007	0.007	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.012	0.007	26.635	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.905	-0.961	24.645	-0.121	-0.121	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.042	0.046	28.304	0.005	0.005	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.953	-0.982	31.323	-0.064	-0.064	0.000	0.000	0.000	0.000
72	A	74	NME	0	-0.080	-0.032	33.586	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	80	ACE	0	0.021	-0.002	33.278	0.000	0.000	0.000	0.000	0.000	0.000
74	A	81	PRO	0	-0.044	-0.020	33.061	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	82	LEU	0	0.002	0.013	29.726	0.002	0.002	0.000	0.000	0.000	0.000
76	A	83	VAL	0	-0.002	0.006	25.178	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	84	SER	0	-0.042	-0.042	24.500	0.001	0.001	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.753	-0.887	22.699	-0.091	-0.091	0.000	0.000	0.000	0.000
79	A	86	LYS	1	0.932	0.972	20.118	0.102	0.102	0.000	0.000	0.000	0.000
80	A	87	LYS	1	0.900	0.947	19.057	0.110	0.110	0.000	0.000	0.000	0.000
81	A	88	ALA	0	0.004	0.009	19.562	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.957	0.983	13.374	0.353	0.353	0.000	0.000	0.000	0.000
83	A	90	LEU	0	0.040	0.009	15.911	0.022	0.022	0.000	0.000	0.000	0.000
84	A	91	SER	0	0.001	0.002	14.441	0.007	0.007	0.000	0.000	0.000	0.000
85	A	92	ASP	-1	-0.980	-0.973	16.591	-0.198	-0.198	0.000	0.000	0.000	0.000
86	A	93	TYR	0	-0.099	-0.099	19.700	0.012	0.012	0.000	0.000	0.000	0.000
87	A	94	PHE	0	-0.009	-0.002	19.270	0.014	0.014	0.000	0.000	0.000	0.000
88	A	95	THR	0	0.001	-0.003	19.600	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.011	-0.031	20.385	0.010	0.010	0.000	0.000	0.000	0.000
90	A	97	GLU	-1	-0.945	-0.963	23.318	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	98	ASN	0	-0.061	-0.035	24.739	0.005	0.005	0.000	0.000	0.000	0.000
92	A	99	LYS	1	0.933	0.970	23.844	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.892	-0.943	24.515	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	101	ALA	0	0.022	0.020	25.177	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	102	LEU	0	-0.046	-0.026	27.177	0.008	0.008	0.000	0.000	0.000	0.000
96	A	103	TYR	0	-0.006	-0.032	25.851	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	104	THR	0	0.038	0.017	28.707	0.006	0.006	0.000	0.000	0.000	0.000
98	A	105	TYR	0	-0.047	-0.080	29.604	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.764	-0.893	31.611	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	107	PHE	0	-0.103	-0.063	32.819	0.001	0.001	0.000	0.000	0.000	0.000
101	A	108	GLY	0	-0.045	-0.010	37.328	0.000	0.000	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.802	-0.899	37.724	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	110	ASN	0	-0.124	-0.067	36.682	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	111	TRP	0	0.061	0.059	33.110	0.002	0.002	0.000	0.000	0.000	0.000
105	A	112	GLN	0	-0.021	-0.028	32.354	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	113	VAL	0	0.022	0.008	26.859	0.004	0.004	0.000	0.000	0.000	0.000
107	A	114	LYS	1	0.872	0.939	29.045	0.001	0.001	0.000	0.000	0.000	0.000
108	A	115	VAL	0	0.048	0.029	22.669	0.006	0.006	0.000	0.000	0.000	0.000
109	A	116	ARG	1	0.863	0.926	25.117	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	117	LEU	0	-0.014	0.001	18.250	0.009	0.009	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.934	-0.976	21.661	0.036	0.036	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.882	0.941	19.038	-0.083	-0.083	0.000	0.000	0.000	0.000
113	A	120	ILE	0	0.050	0.049	14.492	0.003	0.003	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.062	-0.041	14.426	0.002	0.002	0.000	0.000	0.000	0.000
115	A	122	PRO	0	-0.025	-0.007	10.474	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.926	0.986	2.772	-1.342	-0.996	0.520	-0.405	-0.461	-0.001
117	A	124	LYS	1	0.933	0.957	9.424	-0.254	-0.254	0.000	0.000	0.000	0.000
118	A	125	GLU	-1	-0.923	-0.977	8.732	1.100	1.100	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.008	0.007	8.612	-0.159	-0.159	0.000	0.000	0.000	0.000
120	A	127	VAL	0	-0.080	-0.030	10.228	-0.114	-0.114	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.921	-0.953	9.225	0.415	0.415	0.000	0.000	0.000	0.000
122	A	129	TYR	0	-0.084	-0.028	8.830	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	130	PRO	0	0.045	0.012	10.998	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	131	ILE	0	-0.020	0.008	13.867	0.018	0.018	0.000	0.000	0.000	0.000
125	A	132	CYS	0	0.039	0.027	16.351	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	133	THR	0	-0.076	-0.042	18.902	0.005	0.005	0.000	0.000	0.000	0.000
127	A	134	ALA	0	-0.002	-0.010	21.366	0.000	0.000	0.000	0.000	0.000	0.000
128	A	135	GLY	0	0.040	0.000	25.026	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.861	0.936	27.712	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	137	ARG	1	0.866	0.907	31.466	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.101	0.066	32.027	0.002	0.002	0.000	0.000	0.000	0.000
132	A	139	ALA	0	-0.053	-0.036	30.237	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	140	VAL	0	-0.047	-0.005	32.353	0.000	0.000	0.000	0.000	0.000	0.000
134	A	141	PRO	0	0.095	0.044	33.888	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.715	-0.824	31.806	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.863	-0.927	35.637	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	144	SER	0	-0.056	-0.029	38.108	0.000	0.000	0.000	0.000	0.000	0.000
138	A	145	GLY	0	0.076	0.030	40.514	0.001	0.001	0.000	0.000	0.000	0.000
139	A	146	GLY	0	0.005	0.005	39.093	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.089	-0.067	37.896	0.002	0.002	0.000	0.000	0.000	0.000
141	A	148	TRP	0	-0.058	-0.031	40.380	0.001	0.001	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.083	0.058	43.511	0.001	0.001	0.000	0.000	0.000	0.000
143	A	150	TYR	0	0.050	0.019	37.800	0.001	0.001	0.000	0.000	0.000	0.000
144	A	151	GLU	-1	-0.889	-0.984	41.717	0.009	0.009	0.000	0.000	0.000	0.000
145	A	152	GLU	-1	-0.980	-0.977	43.723	0.000	0.000	0.000	0.000	0.000	0.000
146	A	153	MET	0	0.023	0.023	41.687	0.001	0.001	0.000	0.000	0.000	0.000
147	A	154	LEU	0	-0.022	-0.017	40.359	0.002	0.002	0.000	0.000	0.000	0.000
148	A	155	GLU	-1	-0.924	-0.957	44.872	0.009	0.009	0.000	0.000	0.000	0.000
149	A	156	VAL	0	0.022	0.031	48.313	0.001	0.001	0.000	0.000	0.000	0.000
150	A	157	LEU	0	0.000	-0.007	43.859	0.001	0.001	0.000	0.000	0.000	0.000
151	A	158	LYS	1	0.703	0.852	46.114	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	159	ASP	-1	-0.879	-0.947	49.811	0.008	0.008	0.000	0.000	0.000	0.000
153	A	160	SER	0	-0.011	-0.022	52.586	0.000	0.000	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-1.041	-1.013	53.736	0.008	0.008	0.000	0.000	0.000	0.000
155	A	162	HIS	0	-0.018	0.007	53.657	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	163	GLU	-1	-0.974	-1.000	55.734	0.004	0.004	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.913	-0.956	51.846	0.002	0.002	0.000	0.000	0.000	0.000
158	A	165	TYR	0	-0.036	0.017	49.315	0.000	0.000	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.910	-0.965	50.303	0.007	0.007	0.000	0.000	0.000	0.000
160	A	167	ASP	-1	-0.939	-0.969	50.394	0.004	0.004	0.000	0.000	0.000	0.000
161	A	168	THR	0	-0.076	-0.063	46.238	0.000	0.000	0.000	0.000	0.000	0.000
162	A	169	VAL	0	-0.006	-0.006	45.845	0.000	0.000	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.056	-0.015	45.416	0.001	0.001	0.000	0.000	0.000	0.000
164	A	171	TRP	0	-0.072	-0.021	40.159	0.000	0.000	0.000	0.000	0.000	0.000
165	A	172	LEU	0	-0.056	-0.043	40.233	0.000	0.000	0.000	0.000	0.000	0.000
166	A	173	GLY	0	0.015	0.022	40.650	0.001	0.001	0.000	0.000	0.000	0.000
167	A	174	ASP	-1	-0.937	-0.984	42.692	0.015	0.015	0.000	0.000	0.000	0.000
168	A	175	ASP	-1	-1.013	-1.002	38.586	0.020	0.020	0.000	0.000	0.000	0.000
169	A	176	PHE	0	-0.023	-0.002	36.702	0.002	0.002	0.000	0.000	0.000	0.000
170	A	177	ASP	-1	-0.831	-0.926	37.899	0.026	0.026	0.000	0.000	0.000	0.000
171	A	178	PRO	0	0.016	0.005	37.303	0.001	0.001	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.866	-0.919	36.695	0.021	0.021	0.000	0.000	0.000	0.000
173	A	180	TYR	0	-0.104	-0.055	30.746	0.004	0.004	0.000	0.000	0.000	0.000
174	A	181	PHE	0	-0.012	-0.018	25.243	0.000	0.000	0.000	0.000	0.000	0.000
175	A	182	ASP	-1	-0.828	-0.909	27.360	0.073	0.073	0.000	0.000	0.000	0.000
176	A	183	PRO	0	-0.067	-0.047	23.336	0.000	0.000	0.000	0.000	0.000	0.000
177	A	184	LYS	1	0.809	0.894	22.943	-0.080	-0.080	0.000	0.000	0.000	0.000
178	A	185	ASP	-1	-0.778	-0.864	24.034	0.055	0.055	0.000	0.000	0.000	0.000
179	A	186	VAL	0	-0.077	-0.031	21.019	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	187	SER	0	-0.016	-0.011	20.523	0.017	0.017	0.000	0.000	0.000	0.000
181	A	188	PHE	-1	-0.959	-0.976	16.591	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )