FMO DATABASE

FMODB ID: ZYLGN

Calculation Name: 2CXH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CXH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YC08

Base Structure: X-ray

Registration Date: 2023-03-13

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1892145.595957
FMO2-HF: Nuclear repulsion	1824236.694794
FMO2-HF: Total energy	-67908.901163
FMO2-MP2: Total energy	-68110.895941

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:13:GLY)

Summations of interaction energy for fragment #1(A:13:GLY)

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.
-1.797	1.606	1.608	-2.477	-2.532	-0.007

Interaction energy analysis for fragmet #1(A:13:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.020

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	15	ARG	1	0.839	0.923	3.710	0.961	3.200	-0.008	-1.275	-0.955	0.004
4	A	16	ILE	0	0.006	0.001	5.817	-0.450	-0.450	0.000	0.000	0.000	0.000
5	A	17	LEU	0	0.003	0.024	8.964	0.351	0.351	0.000	0.000	0.000	0.000
6	A	18	VAL	0	0.002	-0.005	10.774	0.012	0.012	0.000	0.000	0.000	0.000
7	A	19	THR	0	0.001	-0.026	14.421	0.115	0.115	0.000	0.000	0.000	0.000
8	A	20	THR	0	-0.032	-0.028	17.202	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	21	SER	0	0.059	0.030	20.704	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	22	ARG	1	0.915	0.965	22.950	0.161	0.161	0.000	0.000	0.000	0.000
11	A	23	ARG	1	0.949	0.974	24.993	0.099	0.099	0.000	0.000	0.000	0.000
12	A	24	PRO	0	0.012	0.046	23.603	0.006	0.006	0.000	0.000	0.000	0.000
13	A	25	SER	0	0.080	0.002	26.616	0.019	0.019	0.000	0.000	0.000	0.000
14	A	26	PRO	0	-0.018	-0.023	27.669	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	27	ARG	1	0.795	0.862	27.738	0.154	0.154	0.000	0.000	0.000	0.000
16	A	28	ILE	0	0.016	0.021	23.299	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	29	ARG	1	0.926	0.956	23.112	0.104	0.104	0.000	0.000	0.000	0.000
18	A	30	SER	0	-0.022	-0.002	22.966	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	31	PHE	0	0.055	0.019	22.363	0.000	0.000	0.000	0.000	0.000	0.000
20	A	32	VAL	0	0.055	0.031	17.829	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	33	LYS	1	0.929	0.974	18.750	0.097	0.097	0.000	0.000	0.000	0.000
22	A	34	ASP	-1	-0.733	-0.836	19.867	-0.194	-0.194	0.000	0.000	0.000	0.000
23	A	35	LEU	0	0.016	0.021	17.416	0.003	0.003	0.000	0.000	0.000	0.000
24	A	36	SER	0	-0.002	-0.024	15.257	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	37	ALA	0	-0.069	-0.018	15.659	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	38	THR	0	-0.009	-0.027	17.860	0.044	0.044	0.000	0.000	0.000	0.000
27	A	39	ILE	0	0.024	0.009	13.018	0.021	0.021	0.000	0.000	0.000	0.000
28	A	40	PRO	0	0.016	0.007	12.796	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	41	GLY	0	0.042	0.028	9.163	-0.136	-0.136	0.000	0.000	0.000	0.000
30	A	42	ALA	0	-0.024	-0.001	8.764	-0.201	-0.201	0.000	0.000	0.000	0.000
31	A	43	PHE	0	-0.021	-0.016	7.512	0.249	0.249	0.000	0.000	0.000	0.000
32	A	44	ARG	1	0.944	0.988	12.516	0.099	0.099	0.000	0.000	0.000	0.000
33	A	45	PHE	0	-0.001	0.001	13.618	0.035	0.035	0.000	0.000	0.000	0.000
34	A	46	THR	0	-0.010	-0.010	15.742	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.805	0.905	18.781	0.314	0.314	0.000	0.000	0.000	0.000
36	A	48	GLY	0	0.032	0.008	19.846	0.008	0.008	0.000	0.000	0.000	0.000
37	A	49	HIS	0	-0.030	-0.032	22.174	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	50	TYR	0	0.027	0.017	16.878	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	51	SER	0	-0.035	-0.058	19.114	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	52	MET	0	-0.013	-0.013	15.393	0.018	0.018	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.784	-0.869	14.662	-0.212	-0.212	0.000	0.000	0.000	0.000
42	A	54	GLU	-1	-0.804	-0.867	14.309	-0.113	-0.113	0.000	0.000	0.000	0.000
43	A	55	LEU	0	-0.027	-0.026	13.527	0.023	0.023	0.000	0.000	0.000	0.000
44	A	56	ALA	0	0.049	0.032	10.223	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	57	ARG	1	0.807	0.894	9.216	0.040	0.040	0.000	0.000	0.000	0.000
46	A	58	GLU	-1	-0.753	-0.844	10.167	0.160	0.160	0.000	0.000	0.000	0.000
47	A	59	ALA	0	-0.015	-0.009	7.745	0.128	0.128	0.000	0.000	0.000	0.000
48	A	60	ILE	0	0.037	0.025	5.326	-0.106	-0.106	0.000	0.000	0.000	0.000
49	A	61	ILE	0	-0.030	-0.010	6.176	0.790	0.790	0.000	0.000	0.000	0.000
50	A	62	ARG	1	0.751	0.857	7.249	0.166	0.166	0.000	0.000	0.000	0.000
51	A	63	GLY	0	0.055	0.033	3.052	-0.143	0.065	0.109	-0.076	-0.240	0.001
52	A	64	ALA	0	-0.068	-0.038	2.649	-3.279	-2.862	1.507	-1.009	-0.915	-0.012
53	A	65	ASP	-1	-0.686	-0.821	3.630	-4.212	-3.749	0.001	-0.111	-0.354	0.000
54	A	66	ARG	1	0.795	0.895	5.078	3.485	3.561	-0.001	-0.006	-0.068	0.000
55	A	67	ILE	0	0.010	0.011	8.643	0.157	0.157	0.000	0.000	0.000	0.000
56	A	68	VAL	0	0.005	0.004	11.643	0.052	0.052	0.000	0.000	0.000	0.000
57	A	69	VAL	0	-0.032	-0.020	14.981	0.073	0.073	0.000	0.000	0.000	0.000
58	A	70	VAL	0	-0.003	0.002	18.282	0.020	0.020	0.000	0.000	0.000	0.000
59	A	71	GLY	0	-0.004	-0.016	21.335	0.022	0.022	0.000	0.000	0.000	0.000
60	A	72	GLU	-1	-0.769	-0.887	24.500	-0.166	-0.166	0.000	0.000	0.000	0.000
61	A	73	ARG	1	0.873	0.942	28.175	0.193	0.193	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.961	0.980	31.313	0.135	0.135	0.000	0.000	0.000	0.000
63	A	75	GLY	0	0.078	0.051	31.721	0.006	0.006	0.000	0.000	0.000	0.000
64	A	76	ASN	0	-0.062	-0.035	30.183	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	77	PRO	0	-0.002	-0.010	25.310	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	78	GLY	0	0.007	-0.006	26.894	0.010	0.010	0.000	0.000	0.000	0.000
67	A	79	ILE	0	-0.075	-0.032	23.534	0.005	0.005	0.000	0.000	0.000	0.000
68	A	80	ILE	0	0.024	0.018	18.920	0.007	0.007	0.000	0.000	0.000	0.000
69	A	81	ARG	1	0.933	0.979	19.043	0.349	0.349	0.000	0.000	0.000	0.000
70	A	82	VAL	0	0.032	0.015	13.360	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	83	TYR	0	-0.025	-0.023	13.063	0.112	0.112	0.000	0.000	0.000	0.000
72	A	84	ALA	0	0.074	0.048	9.902	-0.208	-0.208	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.080	-0.051	6.782	0.323	0.323	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.892	-0.945	6.477	-1.472	-1.472	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.060	0.040	8.584	0.238	0.238	0.000	0.000	0.000	0.000
76	A	88	PRO	0	-0.047	-0.024	10.070	-0.096	-0.096	0.000	0.000	0.000	0.000
77	A	89	GLU	-1	-0.881	-0.936	11.964	-0.221	-0.221	0.000	0.000	0.000	0.000
78	A	90	ARG	1	0.858	0.894	13.622	0.260	0.260	0.000	0.000	0.000	0.000
79	A	91	PRO	0	0.009	0.034	11.765	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	92	ASP	-1	-0.772	-0.880	13.644	-0.362	-0.362	0.000	0.000	0.000	0.000
81	A	93	ASN	0	-0.099	-0.076	14.682	-0.140	-0.140	0.000	0.000	0.000	0.000
82	A	94	ILE	0	0.078	0.046	12.230	0.058	0.058	0.000	0.000	0.000	0.000
83	A	95	VAL	0	0.009	0.010	16.171	0.055	0.055	0.000	0.000	0.000	0.000
84	A	96	SER	0	-0.059	-0.038	18.287	0.012	0.012	0.000	0.000	0.000	0.000
85	A	97	PHE	0	0.044	0.017	18.585	0.032	0.032	0.000	0.000	0.000	0.000
86	A	98	ILE	0	-0.014	-0.010	23.559	0.007	0.007	0.000	0.000	0.000	0.000
87	A	99	VAL	0	0.042	0.019	24.458	0.001	0.001	0.000	0.000	0.000	0.000
88	A	100	LYS	1	0.961	0.997	27.123	0.225	0.225	0.000	0.000	0.000	0.000
89	A	101	GLY	0	-0.020	-0.003	29.340	0.021	0.021	0.000	0.000	0.000	0.000
90	A	102	VAL	0	-0.005	0.007	25.431	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	103	SER	0	-0.024	0.007	28.604	0.018	0.018	0.000	0.000	0.000	0.000
92	A	104	LEU	0	0.011	-0.012	25.488	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	105	SER	0	0.012	0.003	25.584	0.018	0.018	0.000	0.000	0.000	0.000
94	A	106	ARG	1	0.810	0.858	25.071	0.167	0.167	0.000	0.000	0.000	0.000
95	A	107	GLU	-1	-0.785	-0.844	30.247	-0.142	-0.142	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.888	0.941	29.590	0.154	0.154	0.000	0.000	0.000	0.000
97	A	109	ARG	1	0.888	0.967	32.223	0.099	0.099	0.000	0.000	0.000	0.000
98	A	110	TRP	0	0.053	0.022	27.209	0.012	0.012	0.000	0.000	0.000	0.000
99	A	111	GLY	0	0.038	0.018	27.555	0.000	0.000	0.000	0.000	0.000	0.000
100	A	112	LEU	0	-0.019	-0.020	21.658	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	113	PRO	0	0.026	0.032	19.275	0.023	0.023	0.000	0.000	0.000	0.000
102	A	114	SER	0	0.022	0.020	20.560	0.009	0.009	0.000	0.000	0.000	0.000
103	A	115	LEU	0	-0.024	-0.004	15.261	0.014	0.014	0.000	0.000	0.000	0.000
104	A	116	ARG	1	0.791	0.879	17.097	0.065	0.065	0.000	0.000	0.000	0.000
105	A	117	GLY	0	0.003	0.003	13.126	0.049	0.049	0.000	0.000	0.000	0.000
106	A	118	GLY	0	-0.002	0.005	10.986	0.054	0.054	0.000	0.000	0.000	0.000
107	A	119	GLU	-1	-0.785	-0.881	12.045	-0.206	-0.206	0.000	0.000	0.000	0.000
108	A	120	VAL	0	-0.012	-0.016	11.358	-0.101	-0.101	0.000	0.000	0.000	0.000
109	A	121	LEU	0	0.002	-0.002	13.292	0.087	0.087	0.000	0.000	0.000	0.000
110	A	122	VAL	0	-0.010	0.004	15.345	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	123	ALA	0	-0.003	-0.006	18.282	0.010	0.010	0.000	0.000	0.000	0.000
112	A	124	ARG	1	0.879	0.936	20.515	0.222	0.222	0.000	0.000	0.000	0.000
113	A	125	PRO	0	-0.010	0.004	24.202	0.010	0.010	0.000	0.000	0.000	0.000
114	A	126	LEU	0	-0.013	-0.021	26.952	0.011	0.011	0.000	0.000	0.000	0.000
115	A	127	ASP	-1	-0.775	-0.844	30.351	-0.192	-0.192	0.000	0.000	0.000	0.000
116	A	128	SER	0	0.018	-0.003	30.430	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.029	0.024	31.880	0.004	0.004	0.000	0.000	0.000	0.000
118	A	130	VAL	0	-0.016	-0.012	28.679	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	131	ALA	0	0.001	-0.015	27.264	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	132	VAL	0	0.028	0.018	25.592	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	133	GLU	-1	-0.746	-0.855	24.284	-0.296	-0.296	0.000	0.000	0.000	0.000
122	A	134	PHE	0	-0.044	-0.035	22.991	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	135	ALA	0	-0.006	0.004	21.233	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	136	ASP	-1	-0.839	-0.924	19.654	-0.450	-0.450	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.038	-0.031	18.429	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	138	PHE	0	-0.027	-0.034	17.120	-0.081	-0.081	0.000	0.000	0.000	0.000
127	A	139	VAL	0	-0.024	0.009	14.789	-0.106	-0.106	0.000	0.000	0.000	0.000
128	A	140	ILE	0	0.002	0.010	13.505	-0.176	-0.176	0.000	0.000	0.000	0.000
129	A	141	ALA	0	-0.028	-0.020	12.753	-0.207	-0.207	0.000	0.000	0.000	0.000
130	A	142	PHE	0	-0.058	-0.060	11.761	-0.121	-0.121	0.000	0.000	0.000	0.000
131	A	143	HIS	0	-0.020	-0.006	6.565	0.562	0.562	0.000	0.000	0.000	0.000
132	A	144	ALA	0	-0.056	-0.010	11.295	0.122	0.122	0.000	0.000	0.000	0.000
133	A	145	ARG	1	0.978	0.979	11.737	0.505	0.505	0.000	0.000	0.000	0.000
134	A	146	LEU	0	0.059	0.025	16.628	0.035	0.035	0.000	0.000	0.000	0.000
135	A	147	LYS	1	0.840	0.925	19.237	0.239	0.239	0.000	0.000	0.000	0.000
136	A	148	PRO	0	-0.001	-0.009	18.878	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	149	PRO	0	-0.035	-0.016	16.441	0.007	0.007	0.000	0.000	0.000	0.000
138	A	150	GLU	-1	-0.829	-0.916	19.151	-0.160	-0.160	0.000	0.000	0.000	0.000
139	A	151	ALA	0	-0.007	0.003	20.639	0.017	0.017	0.000	0.000	0.000	0.000
140	A	152	ALA	0	-0.009	0.013	16.146	0.011	0.011	0.000	0.000	0.000	0.000
141	A	153	GLY	0	0.052	0.020	17.862	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	154	TYR	0	-0.007	-0.021	16.579	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	155	VAL	0	-0.031	-0.002	17.411	0.041	0.041	0.000	0.000	0.000	0.000
144	A	156	GLU	-1	-0.828	-0.924	18.648	-0.273	-0.273	0.000	0.000	0.000	0.000
145	A	157	ALA	0	-0.020	-0.013	20.180	0.024	0.024	0.000	0.000	0.000	0.000
146	A	158	VAL	0	0.008	0.009	21.879	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	159	ILE	0	-0.041	-0.023	22.008	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	160	GLU	-1	-0.886	-0.941	26.551	-0.162	-0.162	0.000	0.000	0.000	0.000
149	A	161	SER	0	-0.047	-0.072	30.215	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	162	LEU	0	-0.060	-0.023	31.998	0.011	0.011	0.000	0.000	0.000	0.000
151	A	163	ASP	-1	-0.759	-0.863	33.713	-0.173	-0.173	0.000	0.000	0.000	0.000
152	A	164	ALA	0	0.042	0.019	33.565	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	165	ARG	1	0.798	0.885	29.953	0.212	0.212	0.000	0.000	0.000	0.000
154	A	166	THR	0	-0.071	-0.063	29.900	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	167	VAL	0	0.041	0.034	26.108	0.008	0.008	0.000	0.000	0.000	0.000
156	A	168	ALA	0	0.016	0.004	29.252	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	169	VAL	0	0.007	-0.008	22.708	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	170	THR	0	-0.032	-0.023	25.938	0.018	0.018	0.000	0.000	0.000	0.000
159	A	171	PHE	0	0.028	0.020	19.007	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	172	ARG	1	0.907	0.948	22.922	0.199	0.199	0.000	0.000	0.000	0.000
161	A	173	TYR	0	0.010	-0.017	19.448	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	174	GLY	0	0.027	0.021	23.483	0.014	0.014	0.000	0.000	0.000	0.000
163	A	175	GLY	0	0.039	0.031	25.767	0.012	0.012	0.000	0.000	0.000	0.000
164	A	176	ALA	0	0.006	0.017	27.637	0.002	0.002	0.000	0.000	0.000	0.000
165	A	177	PRO	0	-0.022	-0.012	26.821	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	178	VAL	0	-0.017	-0.015	22.703	0.013	0.013	0.000	0.000	0.000	0.000
167	A	179	GLY	0	0.043	0.014	23.024	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	180	PRO	0	-0.100	-0.040	22.154	0.020	0.020	0.000	0.000	0.000	0.000
169	A	181	MET	0	0.017	0.024	24.561	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	182	LEU	0	-0.025	-0.028	22.071	0.006	0.006	0.000	0.000	0.000	0.000
171	A	183	ARG	1	0.933	0.964	26.852	0.185	0.185	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.021	-0.009	22.829	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	185	GLY	0	0.029	0.005	27.166	0.017	0.017	0.000	0.000	0.000	0.000
174	A	186	LYS	1	0.820	0.897	26.567	0.236	0.236	0.000	0.000	0.000	0.000
175	A	187	PRO	0	-0.055	-0.023	24.587	0.024	0.024	0.000	0.000	0.000	0.000
176	A	188	ALA	0	0.013	0.015	27.861	0.005	0.005	0.000	0.000	0.000	0.000
177	A	189	GLU	-1	-0.828	-0.919	24.345	-0.314	-0.314	0.000	0.000	0.000	0.000
178	A	190	MET	0	-0.054	-0.001	22.359	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	191	VAL	0	0.018	0.002	18.675	-0.039	-0.039	0.000	0.000	0.000	0.000
180	A	192	LYS	1	0.841	0.936	18.107	0.459	0.459	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:GLY)