FMO DATABASE

FMODB ID: 2N5LR

Calculation Name: 1QDL-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QDL

Chain ID: B

ChEMBL ID:

UniProt ID: Q06128

Base Structure: X-ray

Registration Date: 2023-09-23

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2309270.272267
FMO2-HF: Nuclear repulsion	2233765.42433
FMO2-HF: Total energy	-75504.847936
FMO2-MP2: Total energy	-75729.882126

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.
-8.66	-3.377	3.45	-2.604	-6.128	-0.01

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 : -0.030 / q_NPA : -0.016

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	LEU	0	-0.002	-0.002	2.957	-1.936	1.365	0.232	-1.530	-2.003	-0.003
4	B	4	THR	0	-0.014	-0.021	4.505	0.864	0.995	-0.001	-0.023	-0.107	0.000
5	B	5	LEU	0	0.010	0.007	8.109	0.238	0.238	0.000	0.000	0.000	0.000
6	B	6	ILE	0	-0.037	-0.037	9.772	0.179	0.179	0.000	0.000	0.000	0.000
7	B	7	ILE	0	0.025	0.009	12.658	0.061	0.061	0.000	0.000	0.000	0.000
8	B	8	ASP	-1	-0.767	-0.868	15.764	-0.350	-0.350	0.000	0.000	0.000	0.000
9	B	9	ASN	0	-0.032	-0.021	17.715	0.011	0.011	0.000	0.000	0.000	0.000
10	B	10	TYR	0	-0.053	-0.070	20.969	0.049	0.049	0.000	0.000	0.000	0.000
11	B	11	ASP	-1	-0.746	-0.888	20.333	-0.297	-0.297	0.000	0.000	0.000	0.000
12	B	12	SER	0	-0.085	-0.051	21.666	0.018	0.018	0.000	0.000	0.000	0.000
13	B	13	PHE	0	-0.042	-0.022	21.129	0.027	0.027	0.000	0.000	0.000	0.000
14	B	14	VAL	0	0.001	-0.007	15.337	-0.007	-0.007	0.000	0.000	0.000	0.000
15	B	15	TYR	0	0.049	0.018	13.975	-0.056	-0.056	0.000	0.000	0.000	0.000
16	B	16	ASN	0	-0.032	-0.013	15.566	0.028	0.028	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.019	-0.009	14.065	0.015	0.015	0.000	0.000	0.000	0.000
18	B	18	ALA	0	0.024	0.012	11.405	-0.044	-0.044	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.028	-0.006	11.429	0.058	0.058	0.000	0.000	0.000	0.000
20	B	20	ILE	0	0.004	0.009	13.308	0.049	0.049	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.037	-0.024	8.829	0.011	0.011	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.040	0.025	8.874	-0.079	-0.079	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.908	-0.919	9.758	0.216	0.216	0.000	0.000	0.000	0.000
24	B	24	LEU	0	-0.095	-0.050	11.683	0.060	0.060	0.000	0.000	0.000	0.000
25	B	25	GLY	0	-0.023	-0.001	8.010	-0.105	-0.105	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.060	-0.025	5.665	0.082	0.082	0.000	0.000	0.000	0.000
27	B	27	TYR	0	0.029	-0.008	2.592	-2.176	-0.470	3.221	-1.028	-3.898	-0.007
28	B	28	PRO	0	-0.032	-0.006	4.443	-1.043	-0.991	-0.001	-0.020	-0.031	0.000
29	B	29	ILE	0	-0.008	-0.011	4.640	0.008	0.101	-0.001	-0.003	-0.089	0.000
30	B	30	VAL	0	-0.021	-0.011	7.989	0.028	0.028	0.000	0.000	0.000	0.000
31	B	31	ILE	0	-0.009	0.003	11.767	0.013	0.013	0.000	0.000	0.000	0.000
32	B	32	ARG	1	0.844	0.912	13.925	0.346	0.346	0.000	0.000	0.000	0.000
33	B	33	ASN	0	-0.082	-0.047	17.652	-0.023	-0.023	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.793	-0.886	19.701	-0.378	-0.378	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.856	-0.914	16.737	-0.458	-0.458	0.000	0.000	0.000	0.000
36	B	36	ILE	0	-0.027	-0.005	13.283	-0.023	-0.023	0.000	0.000	0.000	0.000
37	B	37	SER	0	-0.002	0.005	17.318	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	38	ILE	0	0.076	0.031	17.310	-0.068	-0.068	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.806	0.877	17.287	0.514	0.514	0.000	0.000	0.000	0.000
40	B	40	GLY	0	-0.014	0.002	15.299	0.013	0.013	0.000	0.000	0.000	0.000
41	B	41	ILE	0	0.043	0.010	12.940	-0.125	-0.125	0.000	0.000	0.000	0.000
42	B	42	GLU	-1	-0.778	-0.894	12.551	-0.869	-0.869	0.000	0.000	0.000	0.000
43	B	43	ARG	1	0.813	0.913	12.849	0.676	0.676	0.000	0.000	0.000	0.000
44	B	44	ILE	0	-0.030	-0.012	7.287	0.054	0.054	0.000	0.000	0.000	0.000
45	B	45	ASP	-1	-0.978	-0.972	8.248	-2.405	-2.405	0.000	0.000	0.000	0.000
46	B	46	PRO	0	-0.015	0.010	7.561	-0.463	-0.463	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.809	-0.900	6.033	-5.441	-5.441	0.000	0.000	0.000	0.000
48	B	48	ARG	1	0.746	0.834	7.884	2.917	2.917	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.005	0.000	10.588	-0.182	-0.182	0.000	0.000	0.000	0.000
50	B	50	ILE	0	-0.017	-0.016	13.210	0.159	0.159	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.026	0.004	15.198	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	52	SER	0	0.032	-0.006	17.848	0.038	0.038	0.000	0.000	0.000	0.000
53	B	53	PRO	0	-0.045	-0.011	19.374	0.015	0.015	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.095	0.061	22.208	-0.027	-0.027	0.000	0.000	0.000	0.000
55	B	55	PRO	0	-0.060	-0.015	24.819	0.014	0.014	0.000	0.000	0.000	0.000
56	B	56	GLY	0	0.047	0.014	27.998	-0.009	-0.009	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.089	-0.100	30.228	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	58	PRO	0	0.012	-0.004	27.450	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.905	-0.922	29.061	-0.219	-0.219	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.769	0.873	31.407	0.229	0.229	0.000	0.000	0.000	0.000
61	B	61	ARG	1	0.861	0.889	24.495	0.374	0.374	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.872	-0.928	26.991	-0.237	-0.237	0.000	0.000	0.000	0.000
63	B	63	ASP	-1	-0.752	-0.853	26.917	-0.247	-0.247	0.000	0.000	0.000	0.000
64	B	64	ILE	0	-0.063	-0.024	23.946	-0.017	-0.017	0.000	0.000	0.000	0.000
65	B	65	GLY	0	0.041	0.037	22.813	-0.045	-0.045	0.000	0.000	0.000	0.000
66	B	66	VAL	0	-0.047	-0.036	18.441	0.015	0.015	0.000	0.000	0.000	0.000
67	B	67	SER	0	0.005	-0.008	20.186	-0.049	-0.049	0.000	0.000	0.000	0.000
68	B	68	LEU	0	-0.037	-0.024	21.235	-0.023	-0.023	0.000	0.000	0.000	0.000
69	B	69	ASP	-1	-0.818	-0.874	22.267	-0.429	-0.429	0.000	0.000	0.000	0.000
70	B	70	VAL	0	0.020	0.005	16.978	-0.015	-0.015	0.000	0.000	0.000	0.000
71	B	71	ILE	0	-0.002	-0.007	19.920	-0.032	-0.032	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.889	0.962	21.922	0.370	0.370	0.000	0.000	0.000	0.000
73	B	73	TYR	0	-0.048	-0.022	21.956	0.031	0.031	0.000	0.000	0.000	0.000
74	B	74	LEU	0	0.024	0.014	15.367	0.008	0.008	0.000	0.000	0.000	0.000
75	B	75	GLY	0	0.062	0.030	18.356	-0.048	-0.048	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.754	0.865	19.864	0.435	0.435	0.000	0.000	0.000	0.000
77	B	77	ARG	1	0.890	0.928	16.428	0.666	0.666	0.000	0.000	0.000	0.000
78	B	78	THR	0	0.066	0.052	12.729	0.000	0.000	0.000	0.000	0.000	0.000
79	B	79	PRO	0	-0.022	-0.016	13.558	0.147	0.147	0.000	0.000	0.000	0.000
80	B	80	ILE	0	-0.021	0.002	14.936	-0.090	-0.090	0.000	0.000	0.000	0.000
81	B	81	LEU	0	-0.014	0.004	16.945	0.092	0.092	0.000	0.000	0.000	0.000
82	B	82	GLY	0	0.018	0.009	18.250	-0.031	-0.031	0.000	0.000	0.000	0.000
83	B	83	VAL	0	0.028	-0.006	19.727	0.037	0.037	0.000	0.000	0.000	0.000
84	B	84	CYS	0	-0.020	-0.007	22.419	0.008	0.008	0.000	0.000	0.000	0.000
85	B	85	LEU	0	0.016	0.029	24.473	-0.004	-0.004	0.000	0.000	0.000	0.000
86	B	86	GLY	0	0.083	0.034	21.788	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	87	HIS	0	-0.060	-0.019	22.791	-0.035	-0.035	0.000	0.000	0.000	0.000
88	B	88	GLN	0	0.028	0.005	24.974	0.012	0.012	0.000	0.000	0.000	0.000
89	B	89	ALA	0	-0.001	-0.001	23.896	0.013	0.013	0.000	0.000	0.000	0.000
90	B	90	ILE	0	0.004	-0.001	21.360	0.005	0.005	0.000	0.000	0.000	0.000
91	B	91	GLY	0	0.029	0.000	25.573	0.011	0.011	0.000	0.000	0.000	0.000
92	B	92	TYR	0	0.001	0.002	29.146	0.009	0.009	0.000	0.000	0.000	0.000
93	B	93	ALA	0	-0.049	-0.021	26.223	0.011	0.011	0.000	0.000	0.000	0.000
94	B	94	PHE	0	0.002	-0.012	24.963	0.001	0.001	0.000	0.000	0.000	0.000
95	B	95	GLY	0	0.008	0.005	30.462	0.018	0.018	0.000	0.000	0.000	0.000
96	B	96	ALA	0	-0.045	0.003	32.404	0.018	0.018	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.831	0.879	34.003	0.177	0.177	0.000	0.000	0.000	0.000
98	B	98	ILE	0	-0.002	0.006	30.923	-0.010	-0.010	0.000	0.000	0.000	0.000
99	B	99	ARG	1	0.711	0.807	34.890	0.181	0.181	0.000	0.000	0.000	0.000
100	B	100	ARG	1	0.981	0.985	36.370	0.137	0.137	0.000	0.000	0.000	0.000
101	B	101	ALA	0	-0.003	0.015	36.200	0.003	0.003	0.000	0.000	0.000	0.000
102	B	102	ARG	1	0.855	0.919	38.188	0.157	0.157	0.000	0.000	0.000	0.000
103	B	103	LYS	1	0.879	0.939	39.709	0.125	0.125	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.036	0.029	36.476	-0.009	-0.009	0.000	0.000	0.000	0.000
105	B	105	PHE	0	-0.039	-0.024	34.199	0.011	0.011	0.000	0.000	0.000	0.000
106	B	106	HIS	0	0.035	0.024	32.701	-0.019	-0.019	0.000	0.000	0.000	0.000
107	B	107	GLY	0	0.066	0.031	31.254	0.011	0.011	0.000	0.000	0.000	0.000
108	B	108	LYS	1	0.846	0.932	32.305	0.125	0.125	0.000	0.000	0.000	0.000
109	B	109	ILE	0	0.010	0.004	31.512	-0.012	-0.012	0.000	0.000	0.000	0.000
110	B	110	SER	0	-0.088	-0.064	33.118	0.002	0.002	0.000	0.000	0.000	0.000
111	B	111	ASN	0	-0.004	-0.028	33.401	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	112	ILE	0	0.006	0.014	29.775	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	113	ILE	0	0.036	0.005	33.010	0.004	0.004	0.000	0.000	0.000	0.000
114	B	114	LEU	0	-0.020	-0.010	28.795	-0.011	-0.011	0.000	0.000	0.000	0.000
115	B	115	VAL	0	-0.033	-0.029	32.771	0.014	0.014	0.000	0.000	0.000	0.000
116	B	116	ASN	0	-0.007	-0.006	29.924	0.005	0.005	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.005	-0.003	32.545	0.014	0.014	0.000	0.000	0.000	0.000
118	B	118	SER	0	-0.012	-0.011	31.178	0.009	0.009	0.000	0.000	0.000	0.000
119	B	119	PRO	0	-0.006	0.014	27.731	-0.011	-0.011	0.000	0.000	0.000	0.000
120	B	120	LEU	0	0.040	0.014	25.572	-0.012	-0.012	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.004	0.002	19.994	0.036	0.036	0.000	0.000	0.000	0.000
122	B	122	LEU	0	0.008	0.016	19.456	0.008	0.008	0.000	0.000	0.000	0.000
123	B	123	TYR	0	0.021	-0.008	21.814	0.011	0.011	0.000	0.000	0.000	0.000
124	B	124	TYR	0	0.021	0.023	22.118	0.039	0.039	0.000	0.000	0.000	0.000
125	B	125	GLY	0	0.027	0.008	23.886	0.003	0.003	0.000	0.000	0.000	0.000
126	B	126	ILE	0	-0.044	0.002	23.809	0.017	0.017	0.000	0.000	0.000	0.000
127	B	127	ALA	0	0.014	0.009	27.470	0.007	0.007	0.000	0.000	0.000	0.000
128	B	128	LYS	1	0.923	0.934	31.227	0.108	0.108	0.000	0.000	0.000	0.000
129	B	129	GLU	-1	-0.870	-0.912	33.599	-0.123	-0.123	0.000	0.000	0.000	0.000
130	B	130	PHE	0	-0.025	-0.011	27.714	0.009	0.009	0.000	0.000	0.000	0.000
131	B	131	LYS	1	0.905	0.951	31.328	0.111	0.111	0.000	0.000	0.000	0.000
132	B	132	ALA	0	0.051	0.021	28.039	-0.006	-0.006	0.000	0.000	0.000	0.000
133	B	133	THR	0	-0.032	0.011	27.867	0.014	0.014	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.824	0.893	28.547	0.152	0.152	0.000	0.000	0.000	0.000
135	B	135	TYR	0	0.026	0.004	27.027	0.024	0.024	0.000	0.000	0.000	0.000
136	B	136	HIS	0	0.039	0.016	29.553	-0.008	-0.008	0.000	0.000	0.000	0.000
137	B	137	SER	0	0.023	-0.014	31.781	0.011	0.011	0.000	0.000	0.000	0.000
138	B	138	LEU	0	-0.045	0.004	32.200	0.011	0.011	0.000	0.000	0.000	0.000
139	B	139	VAL	0	-0.013	0.000	32.620	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	140	VAL	0	0.033	0.025	29.867	0.002	0.002	0.000	0.000	0.000	0.000
141	B	141	ASP	-1	-0.806	-0.887	33.186	-0.167	-0.167	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.833	-0.906	36.063	-0.185	-0.185	0.000	0.000	0.000	0.000
143	B	143	VAL	0	-0.017	-0.007	32.493	-0.007	-0.007	0.000	0.000	0.000	0.000
144	B	144	HIS	1	0.807	0.903	34.653	0.249	0.249	0.000	0.000	0.000	0.000
145	B	145	ARG	1	0.934	0.956	33.461	0.213	0.213	0.000	0.000	0.000	0.000
146	B	146	PRO	0	-0.002	0.015	29.858	0.013	0.013	0.000	0.000	0.000	0.000
147	B	147	LEU	0	-0.030	-0.009	27.432	-0.021	-0.021	0.000	0.000	0.000	0.000
148	B	148	ILE	0	-0.023	-0.015	29.982	0.026	0.026	0.000	0.000	0.000	0.000
149	B	149	VAL	0	0.007	0.004	30.208	-0.017	-0.017	0.000	0.000	0.000	0.000
150	B	150	ASP	-1	-0.827	-0.902	28.020	-0.303	-0.303	0.000	0.000	0.000	0.000
151	B	151	ALA	0	0.008	-0.005	30.148	0.010	0.010	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.020	0.008	31.966	-0.006	-0.006	0.000	0.000	0.000	0.000
153	B	153	SER	0	-0.011	-0.023	34.859	0.005	0.005	0.000	0.000	0.000	0.000
154	B	154	ALA	0	0.024	-0.005	36.170	0.005	0.005	0.000	0.000	0.000	0.000
155	B	155	GLU	-1	-0.781	-0.832	37.260	-0.132	-0.132	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.819	-0.909	38.026	-0.143	-0.143	0.000	0.000	0.000	0.000
157	B	157	ASN	0	-0.012	0.009	39.302	0.004	0.004	0.000	0.000	0.000	0.000
158	B	158	GLU	-1	-0.703	-0.823	35.750	-0.167	-0.167	0.000	0.000	0.000	0.000
159	B	159	ILE	0	0.019	0.004	31.822	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	MET	0	-0.039	-0.018	30.466	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	161	ALA	0	-0.030	-0.013	27.060	-0.016	-0.016	0.000	0.000	0.000	0.000
162	B	162	ILE	0	-0.024	0.000	26.667	0.026	0.026	0.000	0.000	0.000	0.000
163	B	163	HIS	1	0.897	0.936	24.726	0.313	0.313	0.000	0.000	0.000	0.000
164	B	164	HIS	0	0.047	0.042	25.044	0.030	0.030	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.856	-0.925	26.819	-0.262	-0.262	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.821	-0.902	25.762	-0.376	-0.376	0.000	0.000	0.000	0.000
167	B	167	TYR	0	-0.041	-0.015	22.408	-0.030	-0.030	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.030	0.035	18.013	0.042	0.042	0.000	0.000	0.000	0.000
169	B	169	ILE	0	-0.026	-0.008	19.009	-0.063	-0.063	0.000	0.000	0.000	0.000
170	B	170	TYR	0	0.008	-0.024	20.566	0.087	0.087	0.000	0.000	0.000	0.000
171	B	171	GLY	0	0.011	0.013	21.775	-0.042	-0.042	0.000	0.000	0.000	0.000
172	B	172	VAL	0	-0.016	-0.006	22.768	0.031	0.031	0.000	0.000	0.000	0.000
173	B	173	GLN	0	0.014	-0.014	25.275	-0.011	-0.011	0.000	0.000	0.000	0.000
174	B	174	PHE	0	-0.007	-0.017	25.143	0.012	0.012	0.000	0.000	0.000	0.000
175	B	175	HIS	0	0.024	-0.008	23.943	-0.021	-0.021	0.000	0.000	0.000	0.000
176	B	176	PRO	0	-0.064	-0.019	20.539	0.034	0.034	0.000	0.000	0.000	0.000
177	B	177	GLU	-1	-0.748	-0.873	19.163	-0.292	-0.292	0.000	0.000	0.000	0.000
178	B	178	SER	0	0.003	-0.005	20.939	0.031	0.031	0.000	0.000	0.000	0.000
179	B	179	VAL	0	0.058	0.009	24.461	0.001	0.001	0.000	0.000	0.000	0.000
180	B	180	GLY	0	-0.032	-0.004	26.204	0.013	0.013	0.000	0.000	0.000	0.000
181	B	181	THR	0	-0.047	-0.045	25.257	0.005	0.005	0.000	0.000	0.000	0.000
182	B	182	SER	0	0.033	0.023	25.469	-0.014	-0.014	0.000	0.000	0.000	0.000
183	B	183	LEU	0	-0.007	-0.001	24.965	0.006	0.006	0.000	0.000	0.000	0.000
184	B	184	GLY	0	-0.004	-0.001	22.965	-0.023	-0.023	0.000	0.000	0.000	0.000
185	B	185	TYR	0	0.022	-0.028	16.137	-0.075	-0.075	0.000	0.000	0.000	0.000
186	B	186	LYS	1	0.878	0.942	18.652	0.147	0.147	0.000	0.000	0.000	0.000
187	B	187	ILE	0	-0.016	-0.004	19.973	-0.029	-0.029	0.000	0.000	0.000	0.000
188	B	188	LEU	0	0.034	0.010	16.085	-0.056	-0.056	0.000	0.000	0.000	0.000
189	B	189	TYR	0	0.033	0.019	14.997	-0.092	-0.092	0.000	0.000	0.000	0.000
190	B	190	ASN	0	-0.049	-0.035	15.617	-0.057	-0.057	0.000	0.000	0.000	0.000
191	B	191	PHE	0	-0.009	-0.016	13.737	-0.020	-0.020	0.000	0.000	0.000	0.000
192	B	192	LEU	0	0.010	0.006	9.938	-0.107	-0.107	0.000	0.000	0.000	0.000
193	B	193	ASN	0	-0.044	-0.019	11.885	-0.122	-0.122	0.000	0.000	0.000	0.000
194	B	194	ARG	1	0.856	0.932	13.886	0.393	0.393	0.000	0.000	0.000	0.000
195	B	195	VAL	0	-0.010	0.019	14.737	0.026	0.026	0.000	0.000	0.000	0.000

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