FMO DATABASE

FMODB ID: 4LJ2N

Calculation Name: 2ZYZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZYZ

Chain ID: B

ChEMBL ID:

UniProt ID: Q8ZVI1

Base Structure: X-ray

Registration Date: 2023-09-27

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	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1945569.457975
FMO2-HF: Nuclear repulsion	1873847.788066
FMO2-HF: Total energy	-71721.669909
FMO2-MP2: Total energy	-71933.263235

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-9.61	-4.64	14.25	-4.12	-15.099	-0.042

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.012

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	B	3	GLY	0	-0.011	-0.003	3.760	-2.639	-0.719	-0.040	-0.942	-0.938	-0.001
4	B	4	TYR	0	0.008	0.004	6.907	0.465	0.465	0.000	0.000	0.000	0.000
5	B	5	LEU	0	-0.018	-0.010	10.408	-0.115	-0.115	0.000	0.000	0.000	0.000
6	B	6	ARG	1	0.844	0.898	12.316	-0.046	-0.046	0.000	0.000	0.000	0.000
7	B	7	GLY	0	0.008	0.012	16.351	-0.033	-0.033	0.000	0.000	0.000	0.000
8	B	8	LEU	0	-0.023	-0.026	17.671	0.015	0.015	0.000	0.000	0.000	0.000
9	B	9	ALA	0	-0.043	-0.015	14.876	-0.023	-0.023	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.031	0.020	8.592	0.033	0.033	0.000	0.000	0.000	0.000
11	B	11	ILE	0	-0.015	-0.009	11.292	-0.094	-0.094	0.000	0.000	0.000	0.000
12	B	12	VAL	0	0.006	0.002	5.689	0.071	0.071	0.000	0.000	0.000	0.000
13	B	13	GLU	-1	-0.811	-0.889	7.664	0.050	0.050	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.855	-0.919	3.527	-2.938	-2.299	0.008	-0.294	-0.353	-0.002
15	B	15	VAL	0	0.046	0.001	6.518	-0.365	-0.365	0.000	0.000	0.000	0.000
16	B	16	GLU	-1	-0.824	-0.896	7.247	-0.930	-0.930	0.000	0.000	0.000	0.000
17	B	17	PHE	0	-0.038	-0.010	2.870	-3.091	-1.192	3.425	-1.514	-3.809	-0.015
18	B	18	ALA	0	-0.006	0.002	5.452	0.085	0.085	0.000	0.000	0.000	0.000
19	B	19	ARG	1	0.847	0.904	7.945	0.669	0.669	0.000	0.000	0.000	0.000
20	B	20	ARG	1	0.836	0.907	4.991	2.066	2.066	0.000	0.000	0.000	0.000
21	B	21	LEU	0	0.044	0.028	5.276	0.231	0.231	0.000	0.000	0.000	0.000
22	B	22	TYR	0	-0.086	-0.046	8.534	0.207	0.207	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.853	0.915	11.964	0.768	0.768	0.000	0.000	0.000	0.000
24	B	24	GLU	-1	-0.884	-0.936	8.174	-1.269	-1.269	0.000	0.000	0.000	0.000
25	B	25	GLY	0	0.084	0.033	11.026	-0.038	-0.038	0.000	0.000	0.000	0.000
26	B	26	PHE	0	0.009	0.002	13.342	0.076	0.076	0.000	0.000	0.000	0.000
27	B	27	TYR	0	-0.033	-0.004	10.333	0.062	0.062	0.000	0.000	0.000	0.000
28	B	28	GLY	0	0.032	0.011	12.083	-0.065	-0.065	0.000	0.000	0.000	0.000
29	B	29	ARG	1	0.857	0.907	13.323	0.264	0.264	0.000	0.000	0.000	0.000
30	B	30	PHE	0	0.067	0.043	11.877	-0.010	-0.010	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.020	0.014	15.617	0.050	0.050	0.000	0.000	0.000	0.000
32	B	32	GLY	0	0.018	0.002	18.031	-0.012	-0.012	0.000	0.000	0.000	0.000
33	B	33	TYR	0	0.008	-0.012	18.512	0.009	0.009	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.858	-0.939	20.615	-0.185	-0.185	0.000	0.000	0.000	0.000
35	B	35	LYS	1	0.832	0.902	21.732	0.181	0.181	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.030	0.046	17.214	0.007	0.007	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.853	0.917	19.710	0.228	0.228	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.932	0.946	15.929	0.469	0.469	0.000	0.000	0.000	0.000
39	B	39	ASP	-1	-0.882	-0.940	17.685	-0.330	-0.330	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.792	-0.874	20.027	-0.247	-0.247	0.000	0.000	0.000	0.000
41	B	41	VAL	0	-0.012	-0.003	13.501	0.000	0.000	0.000	0.000	0.000	0.000
42	B	42	GLU	-1	-0.832	-0.910	14.109	-0.663	-0.663	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.910	0.966	16.563	0.287	0.287	0.000	0.000	0.000	0.000
44	B	44	ILE	0	-0.011	0.015	15.298	0.037	0.037	0.000	0.000	0.000	0.000
45	B	45	ASN	0	0.015	-0.004	14.181	-0.081	-0.081	0.000	0.000	0.000	0.000
46	B	46	ALA	0	-0.015	0.007	14.005	0.057	0.057	0.000	0.000	0.000	0.000
47	B	47	PRO	0	0.056	0.027	11.685	-0.079	-0.079	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.049	-0.013	9.062	0.046	0.046	0.000	0.000	0.000	0.000
49	B	49	ILE	0	-0.021	-0.010	11.194	-0.014	-0.014	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.008	0.001	7.847	-0.020	-0.020	0.000	0.000	0.000	0.000
51	B	51	GLY	0	0.014	0.000	12.353	0.067	0.067	0.000	0.000	0.000	0.000
52	B	52	LEU	0	0.053	0.016	13.263	-0.028	-0.028	0.000	0.000	0.000	0.000
53	B	53	TYR	0	0.006	-0.001	13.684	0.016	0.016	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.792	-0.885	11.585	-0.385	-0.385	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.021	0.009	8.952	-0.032	-0.032	0.000	0.000	0.000	0.000
56	B	56	LEU	0	0.047	0.026	9.000	0.116	0.116	0.000	0.000	0.000	0.000
57	B	57	TYR	0	-0.012	-0.029	10.753	0.053	0.053	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.021	-0.023	6.060	0.010	0.010	0.000	0.000	0.000	0.000
59	B	59	ALA	0	-0.007	0.003	6.410	0.381	0.381	0.000	0.000	0.000	0.000
60	B	60	GLU	-1	-0.852	-0.920	7.396	0.375	0.375	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.793	0.881	7.940	0.125	0.125	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.035	0.069	4.988	-0.427	-0.427	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.762	0.853	2.563	-1.225	0.483	1.937	-0.974	-2.671	-0.010
64	B	64	LEU	0	-0.043	-0.035	2.037	-3.279	-4.022	6.777	-1.961	-4.073	-0.013
65	B	65	LYS	1	0.860	0.923	2.414	-1.473	-1.923	2.143	1.592	-3.286	-0.001
66	B	66	VAL	0	-0.004	-0.001	4.782	-0.831	-0.834	0.000	-0.027	0.031	0.000
67	B	67	MET	0	-0.001	0.012	7.496	0.343	0.343	0.000	0.000	0.000	0.000
68	B	68	GLY	0	0.031	0.003	10.035	-0.182	-0.182	0.000	0.000	0.000	0.000
69	B	69	GLU	-1	-0.921	-0.981	13.794	0.204	0.204	0.000	0.000	0.000	0.000
70	B	70	ASP	-1	-0.843	-0.881	16.327	0.435	0.435	0.000	0.000	0.000	0.000
71	B	71	GLY	0	-0.022	-0.016	13.444	0.012	0.012	0.000	0.000	0.000	0.000
72	B	72	ARG	1	0.830	0.906	13.181	-0.339	-0.339	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.810	-0.901	7.332	2.556	2.556	0.000	0.000	0.000	0.000
74	B	74	VAL	0	-0.045	-0.032	10.447	-0.153	-0.153	0.000	0.000	0.000	0.000
75	B	75	ALA	0	-0.006	0.001	10.639	0.102	0.102	0.000	0.000	0.000	0.000
76	B	76	PRO	0	0.027	-0.009	9.903	-0.119	-0.119	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.818	-0.937	12.360	0.134	0.134	0.000	0.000	0.000	0.000
78	B	78	GLU	-1	-0.858	-0.912	14.798	0.490	0.490	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.046	-0.023	10.116	-0.064	-0.064	0.000	0.000	0.000	0.000
80	B	80	ALA	0	-0.001	-0.006	14.847	-0.058	-0.058	0.000	0.000	0.000	0.000
81	B	81	ALA	0	-0.028	-0.004	17.461	-0.033	-0.033	0.000	0.000	0.000	0.000
82	B	82	LEU	0	0.022	0.014	16.541	-0.023	-0.023	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.019	-0.016	18.511	-0.024	-0.024	0.000	0.000	0.000	0.000
84	B	84	ARG	1	0.748	0.847	19.898	-0.151	-0.151	0.000	0.000	0.000	0.000
85	B	85	GLU	-1	-0.949	-0.962	22.623	0.110	0.110	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.907	0.951	21.753	-0.093	-0.093	0.000	0.000	0.000	0.000
87	B	87	MET	0	-0.069	-0.017	19.147	-0.017	-0.017	0.000	0.000	0.000	0.000
88	B	88	ARG	1	0.977	0.983	24.358	-0.009	-0.009	0.000	0.000	0.000	0.000
89	B	89	ASN	0	-0.025	-0.040	26.108	-0.010	-0.010	0.000	0.000	0.000	0.000
90	B	90	PHE	0	0.004	0.035	16.664	-0.011	-0.011	0.000	0.000	0.000	0.000
91	B	91	ASP	-1	-0.760	-0.859	21.580	0.080	0.080	0.000	0.000	0.000	0.000
92	B	92	GLU	-1	-0.845	-0.924	22.430	0.011	0.011	0.000	0.000	0.000	0.000
93	B	93	ILE	0	-0.011	-0.004	21.247	-0.012	-0.012	0.000	0.000	0.000	0.000
94	B	94	TYR	0	-0.035	-0.051	14.340	-0.043	-0.043	0.000	0.000	0.000	0.000
95	B	95	LYS	1	0.916	0.978	19.174	-0.020	-0.020	0.000	0.000	0.000	0.000
96	B	96	ILE	0	0.007	0.005	21.348	-0.014	-0.014	0.000	0.000	0.000	0.000
97	B	97	TYR	0	-0.003	-0.006	14.076	-0.029	-0.029	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.881	0.927	14.881	0.002	0.002	0.000	0.000	0.000	0.000
99	B	99	TYR	0	-0.012	0.001	17.931	-0.021	-0.021	0.000	0.000	0.000	0.000
100	B	100	PHE	0	0.032	0.005	20.677	-0.009	-0.009	0.000	0.000	0.000	0.000
101	B	101	ARG	1	0.840	0.921	14.339	0.360	0.360	0.000	0.000	0.000	0.000
102	B	102	ASP	-1	-0.789	-0.858	15.058	-0.166	-0.166	0.000	0.000	0.000	0.000
103	B	103	LEU	0	-0.048	-0.013	16.991	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	104	GLY	0	0.003	0.012	17.323	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	105	TYR	0	-0.028	-0.001	18.388	-0.012	-0.012	0.000	0.000	0.000	0.000
106	B	106	VAL	0	-0.021	-0.015	17.235	-0.016	-0.016	0.000	0.000	0.000	0.000
107	B	107	VAL	0	-0.010	0.005	17.592	0.028	0.028	0.000	0.000	0.000	0.000
108	B	108	LYS	1	0.781	0.888	15.142	0.372	0.372	0.000	0.000	0.000	0.000
109	B	109	SER	0	0.050	0.019	19.794	0.027	0.027	0.000	0.000	0.000	0.000
110	B	110	GLY	0	0.066	0.029	21.701	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	111	LEU	0	0.023	0.020	24.812	0.006	0.006	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.914	0.965	26.072	0.134	0.134	0.000	0.000	0.000	0.000
113	B	113	PHE	0	-0.041	-0.032	25.707	0.001	0.001	0.000	0.000	0.000	0.000
114	B	114	GLY	0	0.013	0.020	29.851	0.005	0.005	0.000	0.000	0.000	0.000
115	B	115	ALA	0	-0.058	-0.034	28.513	0.006	0.006	0.000	0.000	0.000	0.000
116	B	116	LEU	0	0.008	0.019	24.143	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	117	PHE	0	-0.006	-0.020	20.308	-0.009	-0.009	0.000	0.000	0.000	0.000
118	B	118	SER	0	-0.027	-0.008	23.166	0.002	0.002	0.000	0.000	0.000	0.000
119	B	119	VAL	0	0.006	0.000	22.258	-0.016	-0.016	0.000	0.000	0.000	0.000
120	B	120	TYR	0	-0.026	-0.010	21.825	0.013	0.013	0.000	0.000	0.000	0.000
121	B	121	GLU	-1	-0.831	-0.920	22.266	-0.173	-0.173	0.000	0.000	0.000	0.000
122	B	122	LYS	1	0.881	0.945	21.936	0.181	0.181	0.000	0.000	0.000	0.000
123	B	123	GLY	0	0.059	0.010	20.839	-0.033	-0.033	0.000	0.000	0.000	0.000
124	B	124	PRO	0	-0.052	-0.022	20.388	0.019	0.019	0.000	0.000	0.000	0.000
125	B	125	GLY	0	-0.010	0.024	23.066	0.020	0.020	0.000	0.000	0.000	0.000
126	B	126	ILE	0	-0.046	-0.027	23.163	-0.017	-0.017	0.000	0.000	0.000	0.000
127	B	127	ASP	-1	-0.857	-0.974	24.886	-0.168	-0.168	0.000	0.000	0.000	0.000
128	B	128	HIS	0	-0.080	-0.005	26.986	-0.013	-0.013	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.012	0.007	26.999	-0.010	-0.010	0.000	0.000	0.000	0.000
130	B	130	PRO	0	-0.031	-0.022	26.334	0.003	0.003	0.000	0.000	0.000	0.000
131	B	131	MET	0	-0.007	0.015	26.974	0.012	0.012	0.000	0.000	0.000	0.000
132	B	132	VAL	0	-0.010	-0.017	27.288	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	133	VAL	0	-0.007	-0.002	25.871	0.006	0.006	0.000	0.000	0.000	0.000
134	B	134	VAL	0	-0.003	-0.009	28.012	0.001	0.001	0.000	0.000	0.000	0.000
135	B	135	PHE	0	0.030	0.012	27.667	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	136	LEU	0	-0.025	-0.008	29.688	0.001	0.001	0.000	0.000	0.000	0.000
137	B	137	GLU	-1	-0.884	-0.940	30.978	-0.019	-0.019	0.000	0.000	0.000	0.000
138	B	138	PRO	0	0.028	-0.004	30.419	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	139	ASP	-1	-0.832	-0.867	33.482	0.010	0.010	0.000	0.000	0.000	0.000
140	B	140	LYS	1	0.867	0.965	35.887	0.021	0.021	0.000	0.000	0.000	0.000
141	B	141	GLY	0	0.041	0.020	37.868	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	142	ILE	0	-0.016	-0.014	37.745	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	143	SER	0	-0.023	-0.015	40.572	0.001	0.001	0.000	0.000	0.000	0.000
144	B	144	ALA	0	0.088	0.023	42.506	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	145	THR	0	0.007	-0.006	42.664	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.786	-0.889	38.323	-0.031	-0.031	0.000	0.000	0.000	0.000
147	B	147	ILE	0	0.020	0.027	38.641	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	148	THR	0	-0.012	-0.011	40.004	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	149	ARG	1	0.870	0.933	36.155	0.035	0.035	0.000	0.000	0.000	0.000
150	B	150	GLY	0	0.049	0.020	35.755	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	151	GLY	0	-0.013	-0.008	36.316	-0.005	-0.005	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.878	0.932	38.631	0.053	0.053	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.006	0.002	32.677	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	154	SER	0	-0.040	-0.016	33.889	-0.008	-0.008	0.000	0.000	0.000	0.000
155	B	155	HIS	0	-0.002	-0.010	32.280	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	156	SER	0	0.002	0.020	34.951	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.061	0.020	36.924	0.004	0.004	0.000	0.000	0.000	0.000
158	B	158	ARG	1	0.932	0.950	38.489	0.086	0.086	0.000	0.000	0.000	0.000
159	B	159	LYS	1	0.889	0.964	38.433	0.057	0.057	0.000	0.000	0.000	0.000
160	B	160	THR	0	0.040	0.020	34.819	0.003	0.003	0.000	0.000	0.000	0.000
161	B	161	TRP	0	-0.023	0.012	32.921	-0.005	-0.005	0.000	0.000	0.000	0.000
162	B	162	THR	0	0.025	0.007	29.378	0.001	0.001	0.000	0.000	0.000	0.000
163	B	163	LEU	0	-0.024	0.003	31.149	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	164	ALA	0	0.016	0.000	27.192	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	165	THR	0	-0.004	-0.013	29.310	0.005	0.005	0.000	0.000	0.000	0.000
166	B	166	VAL	0	-0.003	-0.004	25.880	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	167	LEU	0	0.014	0.019	29.190	0.004	0.004	0.000	0.000	0.000	0.000
168	B	168	ARG	1	0.823	0.862	31.463	-0.011	-0.011	0.000	0.000	0.000	0.000
169	B	169	GLN	0	-0.036	-0.009	32.466	0.002	0.002	0.000	0.000	0.000	0.000
170	B	170	THR	0	0.066	0.016	31.697	0.004	0.004	0.000	0.000	0.000	0.000
171	B	171	GLY	0	-0.027	-0.002	28.188	0.003	0.003	0.000	0.000	0.000	0.000
172	B	172	GLU	-1	-0.919	-0.965	27.375	-0.035	-0.035	0.000	0.000	0.000	0.000
173	B	173	VAL	0	-0.042	-0.023	24.196	0.003	0.003	0.000	0.000	0.000	0.000
174	B	174	VAL	0	0.030	0.022	27.626	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	175	LEU	0	-0.032	-0.018	26.329	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	176	LEU	0	0.001	0.006	30.784	0.001	0.001	0.000	0.000	0.000	0.000
177	B	177	GLY	0	0.021	0.015	33.625	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	178	PHE	0	0.012	0.005	35.013	0.005	0.005	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.051	-0.008	37.237	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	180	TRP	0	-0.058	-0.022	39.808	0.003	0.003	0.000	0.000	0.000	0.000
181	B	181	ALA	0	0.049	0.019	43.180	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	182	ARG	1	0.895	0.948	46.119	0.055	0.055	0.000	0.000	0.000	0.000
183	B	183	LEU	0	0.080	0.057	48.756	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)